np_id	pref_name	iupac_name	chembl_id	pubchem_cid	MW	LogS	LogD	LogP	nHA	nHD	TPSA	nRot	nRing	InChI	InChIKey	SMILES
NPC100002	Dibromomethane	dibromomethane	CHEMBL1229889	3024	171.85	-1.269	1.524	1.72	0.0	0.0	0.0	0.0	0.0	InChI=1S/CH2Br2/c2-1-3/h1H2	FJBFPHVGVWTDIP-UHFFFAOYSA-N	C(Br)Br
NPC100005	MXFUWJQZQGWIOY-FETLVNPKSA-N	n.a.	n.a.	101412375	1042.57	-4.186	3.377	3.598	20.0	10.0	294.6	12.0	9.0	InChI=1S/C53H86O20/c1-23(2)18-25-19-26(45(64-9)68-25)27-12-16-53(8)29-10-11-33-50(4,5)34(14-15-51(33,6)28(29)13-17-52(27,53)7)70-49-44(43(38(60)32(20-54)69-49)72-47-40(62)37(59)31(56)22-66-47)73-48-41(63)42(35(57)24(3)67-48)71-46-39(61)36(58)30(55)21-65-46/h10,18,24-28,30-49,54-63H,11-17,19-22H2,1-9H3/t24-,25-,26-,27-,28-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49-,51+,52-,53+/m0/s1	MXFUWJQZQGWIOY-FETLVNPKSA-N	CC(=C[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)[C@@H](OC)O1)C
NPC100008	WPYIYVXSMXASQL-PEBLQZBPSA-N	n.a.	n.a.	14583329	225.21	-2.503	3.378	3.391	2.0	1.0	23.47	1.0	2.0	InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1	WPYIYVXSMXASQL-PEBLQZBPSA-N	CC(C)[C@@H]1C[C@@H](C[C@@H]2[C@H](C)CC[C@@H](C)N12)O
NPC100016	KKFCJNGKHYRAPZ-MPCIYCNASA-N	n.a.	n.a.	n.a.	555.25	-4.127	1.639	2.393	10.0	1.0	141.62	7.0	5.0	InChI=1S/C30H37NO9/c1-15-20(34)12-19-23(38-16(2)32)25-29(6,10-9-21(35)30(25)14-37-30)26(40-27(36)18-8-7-11-31-13-18)24(39-17(3)33)22(15)28(19,4)5/h7-8,11,13,19,21,23-26,35H,9-10,12,14H2,1-6H3/t19-,21-,23+,24+,25-,26-,29+,30+/m0/s1	KKFCJNGKHYRAPZ-MPCIYCNASA-N	CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H]([C@]4(CO4)[C@H]3[C@@H]([C@H](CC1=O)C2(C)C)OC(=O)C)O)OC(=O)c1cccnc1)OC(=O)C
NPC100017	Yuanhuadine	n.a.	CHEMBL1911631	6440572	586.28	-3.452	2.103	3.427	10.0	3.0	144.28	10.0	6.0	InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1	NHELFTYSELEEFD-SVAWBNMMSA-N	CCCCC/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)[C@H]([C@]3(C(=C)C)O1)OC(=O)C)O2)O)O)O5
NPC100020	LDNLPQJLCPARJX-SANMLTNESA-N	n.a.	n.a.	n.a.	590.24	-8.709	3.747	6.952	8.0	0.0	70.98	3.0	9.0	InChI=1S/C36H34N2O6/c1-38-14-12-23-18-29(40-3)33-36-32(23)26(38)16-20-5-8-24(9-6-20)42-28-17-21(7-10-27(28)39-2)15-25-31-22(11-13-37-25)19-30(43-33)34(44-36)35(31)41-4/h5-10,17-19,26H,11-16H2,1-4H3/t26-/m0/s1	LDNLPQJLCPARJX-SANMLTNESA-N	CN1CCc2cc(c3c4c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1=NCCc2cc(c(c(c12)OC)O4)O3)OC
NPC100032	IAXYZHODIUFGKB-CQWPOWKPSA-N	n.a.	n.a.	101967018	584.21	-1.78	0.659	0.692	14.0	5.0	207.74	11.0	4.0	InChI=1S/C27H36O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,6,9-14,17-22,25-27,29-32,35H,1,5,7-8H2,2-3H3/t11-,12+,13-,14+,17-,18+,19+,20+,21-,22+,25+,26-,27-/m0/s1	IAXYZHODIUFGKB-CQWPOWKPSA-N	C=C[C@@H]1[C@H](CC=O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O[C@H]1C[C@@H]2C(=CO[C@H]([C@@H]2[C@H]1C)O)C(=O)OC
NPC100039	4-Methylbenzaldehyde	4-methylbenzaldehyde	CHEMBL190927	7725	120.06	-2.206	1.937	2.062	1.0	0.0	17.07	1.0	1.0	InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3	FXLOVSHXALFLKQ-UHFFFAOYSA-N	Cc1ccc(cc1)C=O
NPC100048	RANQPHKSRUUPKK-GPUGMLHBSA-N	n.a.	CHEMBL506315	10629555	898.49	-3.982	2.868	2.925	17.0	9.0	255.91	9.0	9.0	InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)57-20-45)60-40-36(62-38-33(53)31(51)26(17-48)59-38)35(24(49)18-56-40)61-39-34(54)32(52)30(50)25(16-47)58-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,39-,40-,42-,43+,44-,45-,46-/m0/s1	RANQPHKSRUUPKK-GPUGMLHBSA-N	CC(=C[C@H]1C[C@@](C)([C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]43C[C@]2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O)C
NPC10005	Olean-12(13)En-3Beta-Hexadecanoate	[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate	CHEMBL1170486	13915595	664.62	-8.303	7.283	13.448	2.0	0.0	26.3	16.0	5.0	InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37+,38-,39+,43-,44+,45-,46-/m1/s1	VFSRKCNYYCXRGI-AQLGBOJESA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C
NPC100052	NGMZHPQMBVXJMC-HAPNVBLMSA-N	n.a.	n.a.	5320647	330.15	-4.503	2.986	3.356	5.0	0.0	65.13	1.0	5.0	InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12?,13?,14?,15?,17-,18?,19?/m1/s1	NGMZHPQMBVXJMC-HAPNVBLMSA-N	CC(C)C1C23C(=CC(=O)O1)[C@@]1(C)CC=CC4(C)C1C(C2O3)OC4=O
NPC100067	Kanzonol C	(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one	CHEMBL1644933	5316802	392.2	-3.984	3.991	6.635	4.0	3.0	77.76	7.0	2.0	InChI=1S/C25H28O4/c1-16(2)5-9-19-15-18(7-12-22(19)26)8-13-23(27)21-11-14-24(28)20(25(21)29)10-6-17(3)4/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b13-8+	CBGDCCSHOGQUSW-MDWZMJQESA-N	CC(=CCc1cc(ccc1O)/C=C/C(=O)c1ccc(c(c1O)CC=C(C)C)O)C
NPC100079	Chelerythrine	1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium	CHEMBL13045	2703	348.12	-7.891	3.753	4.916	5.0	0.0	40.8	2.0	5.0	InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1	LLEJIEBFSOEYIV-UHFFFAOYSA-N	COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2
NPC100082	KONGRWVLXLWGDV-BYGOPZEFSA-N	n.a.	n.a.	11276107	222.2	-4.103	3.922	3.671	1.0	1.0	20.23	1.0	3.0	InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1	KONGRWVLXLWGDV-BYGOPZEFSA-N	CC(C)[C@@H]1CC[C@@H](C)[C@]23CC[C@@](C)([C@@H]3[C@@H]12)O
NPC100099	(S)-4-(7-Methoxychroman-2-Yl)Phenol	4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenol	CHEMBL1080979	185609	256.11	-4.218	3.341	3.712	3.0	1.0	38.69	2.0	3.0	InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1	HQIYVJDLRVEGDX-HNNXBMFYSA-N	COc1ccc2c(c1)O[C@@H](CC2)c1ccc(cc1)O
NPC100112	JEYLKNVLTAPJAF-RXMQYKEDSA-N	n.a.	n.a.	10678185	600.27	-3.531	3.159	5.413	8.0	2.0	131.11	5.0	6.0	InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3/t5-/m1/s1	JEYLKNVLTAPJAF-RXMQYKEDSA-N	C=C(C)[C@@H](C)O
NPC100127	FPTKMDRCLRQTLK-YEYMAEABSA-N	n.a.	n.a.	101843546	506.27	-2.687	0.365	0.47	11.0	7.0	178.53	8.0	3.0	InChI=1S/C24H42O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1	FPTKMDRCLRQTLK-YEYMAEABSA-N	CC1=C(CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O2)O)O)O)C(C)(C)C[C@H](C1)O
NPC100128	XFXPMWWXUTWYJX-UHFFFAOYSA-N	n.a.	n.a.	5975	369.12	-1.386	0.831	0.409	7.0	1.0	91.06	4.0	4.0	InChI=1S/CN/c1-2/q-1	XFXPMWWXUTWYJX-UHFFFAOYSA-N	[C-]#N
NPC100134	Sophonorol E	(3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one	CHEMBL557704	44233935	468.21	-3.372	3.84	6.324	7.0	3.0	105.45	7.0	3.0	InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)13-21(29)23-25(17)34-14-27(31,26(23)30)19-11-12-22(32-5)18(24(19)33-6)10-8-16(3)4/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1	OSGRVFMXDBIYIM-HHHXNRCGSA-N	COc1ccc(c(c1CC=C(C)C)OC)[C@]1(O)COc2c(C1=O)c(O)cc(c2CC=C(C)C)O
NPC100135	LHULZANLATXLRF-UWVGGRQHSA-N	n.a.	n.a.	n.a.	304.09	-1.848	0.472	0.703	5.0	4.0	92.42	12.0	0.0	InChI=1S/C12H20N2O3S2/c1-3-5-18-7-9(13)11(15)14-10(12(16)17)8-19-6-4-2/h3-4,9-10H,1-2,5-8,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1	LHULZANLATXLRF-UWVGGRQHSA-N	C=CCSC[C@@H](C(=N[C@@H](CSCC=C)C(=O)O)O)N
NPC100141	BXLOAAYMPNPFFB-XDCYGMHWSA-N	n.a.	n.a.	n.a.	804.38	-0.991	0.115	-1.999	18.0	11.0	294.98	10.0	7.0	InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(48)26(45)23(42)18(13-40)53-32)21(37)6-10-38(16,15-37)56-33-30(49)27(46)24(43)19(54-33)14-51-31-28(47)25(44)22(41)17(12-39)52-31/h17-33,39-49H,1,4-15H2,2-3H3/t17?,18?,19?,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,35+,36+,37+,38?/m0/s1	BXLOAAYMPNPFFB-XDCYGMHWSA-N	C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC4C(C(C(C(CO)O4)O)O)O)C3CCC1(C2)OC1C(C(C(C(COC2C(C(C(C(CO)O2)O)O)O)O1)O)O)O
NPC100146	KAPPVCFMUONHIO-NLBIRPCGSA-N	n.a.	n.a.	11418678	418.26	-2.556	0.59	0.742	8.0	6.0	139.84	4.0	3.0	InChI=1S/C21H38O8/c1-19(2,29-18-17(26)16(25)15(24)12(10-22)28-18)11-5-7-20(3)13(9-11)21(4,27)8-6-14(20)23/h11-18,22-27H,5-10H2,1-4H3/t11-,12-,13-,14-,15-,16+,17-,18+,20-,21-/m1/s1	KAPPVCFMUONHIO-NLBIRPCGSA-N	CC(C)([C@@H]1CC[C@]2(C)[C@@H](C1)[C@@](C)(CC[C@H]2O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC100148	YHWNASRGLKJRJJ-QGZVFWFLSA-N	n.a.	n.a.	28125528	749.47	-4.874	4.598	5.047	12.0	5.0	184.07	11.0	3.0	InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m1/s1	YHWNASRGLKJRJJ-QGZVFWFLSA-N	CC(=CCc1c(cc2c(C(=O)C[C@H](c3ccc(cc3)O)O2)c1O)O)C
NPC100151	QCGMIFBWAQSUQY-IRBNCGOCSA-N	n.a.	n.a.	n.a.	426.39	-6.693	5.582	7.318	1.0	1.0	20.23	5.0	5.0	InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-26,31H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24+,25+,26-,27-,28+,29+,30-/m1/s1	QCGMIFBWAQSUQY-IRBNCGOCSA-N	C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@H](CC[C@@]54C[C@]35CC[C@]12C)O
NPC100159	AANKDJLVHZQCFG-WLIQWNBFSA-N	n.a.	n.a.	n.a.	413.33	-4.61	4.891	4.658	3.0	2.0	43.7	0.0	6.0	InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19-,20+,21-,22+,23+,24-,25-,26+,27-/m0/s1	AANKDJLVHZQCFG-WLIQWNBFSA-N	C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@H]5CC=C6C[C@H](CC[C@@]6(C)[C@@H]5C[C@@H]([C@@]34C)O)O)N2C1
NPC100163	CHOLQJRIMZGPNC-UHFFFAOYSA-N	n.a.	n.a.	n.a.	369.23	-6.298	4.29	6.094	4.0	0.0	38.77	10.0	3.0	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	CHOLQJRIMZGPNC-UHFFFAOYSA-N	C(CCCC=CC(=O)N1CCCCC1)CCC=Cc1ccc2c(c1)OCO2
NPC100164	HBRKVQBUDYDXJN-UHFFFAOYSA-N	n.a.	n.a.	604908	204.15	-4.893	4.257	4.414	1.0	0.0	17.07	4.0	1.0	InChI=1S/C14H20O/c1-5-11-8-13(7-3)14(10(4)15)9-12(11)6-2/h8-9H,5-7H2,1-4H3	HBRKVQBUDYDXJN-UHFFFAOYSA-N	CCc1cc(CC)c(cc1CC)C(=O)C
NPC100165	HXQHFNIKBKZGRP-URPRIDOGSA-M	n.a.	n.a.	35027726	278.22	-3.06	3.162	3.114	2.0	1.0	37.3	13.0	0.0	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,14-13-	HXQHFNIKBKZGRP-URPRIDOGSA-M	CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)[O-]
NPC100171	ILSFEHDRJCUFAT-UHFFFAOYSA-N	n.a.	n.a.	101238141	356.09	-3.726	1.684	3.4	7.0	3.0	109.36	2.0	4.0	InChI=1S/C19H16O7/c1-8-14(20)9(2)18-13(15(8)21)16(22)11(6-24-18)5-10-3-4-12-19(17(10)23)26-7-25-12/h3-4,6,20-21,23H,5,7H2,1-2H3	ILSFEHDRJCUFAT-UHFFFAOYSA-N	Cc1c(c(C)c2c(c1O)c(=O)c(Cc1ccc3c(c1O)OCO3)co2)O
NPC100178	FYTVLSLHXKPOEQ-SJLPKXTDSA-N	n.a.	n.a.	n.a.	262.23	-4.717	4.22	4.644	1.0	0.0	17.07	3.0	2.0	InChI=1S/C18H30O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h16H,6-12H2,1-5H3/t16-,18-/m1/s1	FYTVLSLHXKPOEQ-SJLPKXTDSA-N	CC1=C(CCC(=O)C)[C@@]2(C)CCCC(C)(C)[C@H]2CC1
NPC100179	ZZDVZVBAZHPHLY-ZQNQSHIBSA-N	n.a.	n.a.	n.a.	932.53	-2.91	2.221	2.307	18.0	12.0	298.14	9.0	8.0	InChI=1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12+,13-,14+,15-/m0/s1	ZZDVZVBAZHPHLY-ZQNQSHIBSA-N	COc1cc(ccc1O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O)CCO
NPC100204	1,4-Dideoxy-1,4-Imino-(5-O-Beta-D-Glucopyranosyl)-D-Arabinitol	(2R,3R,4S,5S,6R)-2-[[(2R,3R,4R)-3,4-dihydroxypyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL470467	11822547	295.13	-0.162	-2.787	-2.642	9.0	7.0	151.87	4.0	2.0	InChI=1S/C11H21NO8/c13-2-6-8(16)9(17)10(18)11(20-6)19-3-4-7(15)5(14)1-12-4/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-/m1/s1	OILUEZIOYKUCCP-SJXPRXMESA-N	C1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)N1)O)O
NPC100207	XEYLIOGNXRRLQE-JXRVGIDESA-N	n.a.	n.a.	n.a.	282.26	-5.439	3.484	7.298	2.0	1.0	37.3	15.0	0.0	InChI=1S/C31H48O5/c1-26(25(35)36-6)14-16-31(24(33)34)17-15-29(4)20(21(31)18-26)8-9-23-28(3)12-7-11-27(2,19-32)22(28)10-13-30(23,29)5/h8,21-23,32H,7,9-19H2,1-6H3,(H,33,34)/p-1/t21-,22-,23+,26-,27-,28-,29+,30+,31-/m0/s1	XEYLIOGNXRRLQE-JXRVGIDESA-N	C[C@@]1(CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-])C(=O)OC
NPC100223	5-[3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-1,3-Benzodioxole	5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole	CHEMBL1904496	5204	354.11	-5.868	2.918	3.066	6.0	0.0	55.38	2.0	6.0	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2	PEYUIKBAABKQKQ-UHFFFAOYSA-N	c1cc2c(cc1C1C3COC(c4ccc5c(c4)OCO5)C3CO1)OCO2
NPC100267	[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-Dihydroxy-4,4,9,13,14-Pentamethyl-3,11-Dioxo-2,7,8,10,12,15,16,17-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-6-Hydroxy-2-Methyl-5-Oxohept-3-En-2-Yl] Acetate	[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate	CHEMBL508185	5281316	558.32	-4.455	1.76	2.871	8.0	3.0	138.2	6.0	4.0	InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1	IXQKXEUSCPEQRD-DKRGWESNSA-N	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](C(=O)C4(C)C)O)[C@]3(C)C(=O)C[C@]12C)O)O
NPC10027	Cudraphenone A	(7-hydroxy-2,2-dimethylchromen-6-yl)-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone	CHEMBL517213	11793144	364.17	-3.328	4.543	6.287	4.0	2.0	66.76	4.0	3.0	InChI=1S/C23H24O4/c1-14(2)8-9-16-17(6-5-7-19(16)24)22(26)18-12-15-10-11-23(3,4)27-21(15)13-20(18)25/h5-8,10-13,24-25H,9H2,1-4H3	KOJDUQIWHNYJEM-UHFFFAOYSA-N	CC(=CCc1c(cccc1O)C(=O)c1cc2C=CC(C)(C)Oc2cc1O)C
NPC100276	KNMXZGDUJVOTOC-UHFFFAOYSA-N	n.a.	n.a.	520454	170.2	-6.345	5.06	6.345	0.0	0.0	0.0	8.0	0.0	InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3	KNMXZGDUJVOTOC-UHFFFAOYSA-N	CCCCCCCC(C)CCC
NPC100284	ZSSKGAAIGRYCEP-SDDNWOMQSA-N	n.a.	n.a.	10551785	456.36	-4.965	4.374	5.099	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,24,31,33H,9-18H2,1-7H3/t20-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1	ZSSKGAAIGRYCEP-SDDNWOMQSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](C1)O
NPC100285	ALEQYOXVXJKFOM-UHFFFAOYSA-N	n.a.	n.a.	5245822	424.14	-3.088	0.439	-0.453	10.0	5.0	159.05	4.0	4.0	InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3	ALEQYOXVXJKFOM-UHFFFAOYSA-N	CC(C)(C1C(c2c(ccc3ccc(=O)oc23)O1)O)OC1C(C(C(C(CO)O1)O)O)O
NPC1003	ZXENWDWQTWYUGY-GVGHCBMRSA-N	n.a.	n.a.	10434964	472.36	-4.716	3.659	4.615	4.0	2.0	66.76	1.0	6.0	InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20?,21+,22?,24-,25-,26-,27-,28+,29+,30+/m1/s1	ZXENWDWQTWYUGY-GVGHCBMRSA-N	C[C@@H]1[C@]23CCC4[C@@](C)(CC[C@@]5(C)C6C[C@@](C)(CC[C@]6(C)CC[C@]45C)C(=O)O)[C@@H]3CC[C@]1(O)OC2
NPC100300	SNFRINMTRPQQLE-JQWAAABSSA-N	n.a.	n.a.	442060	560.33	-4.264	4.181	5.579	8.0	3.0	117.98	12.0	6.0	InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1	SNFRINMTRPQQLE-JQWAAABSSA-N	CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)C[C@]3(C(=C)C)O1)O2)O)O)O5
NPC100302	QTSNHJFHQLIOGA-YBTZDMJXSA-N	n.a.	n.a.	21596186	544.39	-6.746	5.34	8.006	3.0	1.0	46.53	4.0	6.0	InChI=1S/C37H52O3/c1-32(2)28-14-13-27-26(35(28,5)17-16-30(32)40-31(39)25-11-9-8-10-12-25)15-18-37(7)29-23-33(3,24-38)19-20-34(29,4)21-22-36(27,37)6/h8-13,15,28-30,38H,14,16-24H2,1-7H3/t28-,29+,30+,33+,34+,35+,36+,37-/m0/s1	QTSNHJFHQLIOGA-YBTZDMJXSA-N	CC1(C)[C@@H]2CC=C3C(=CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)CO)[C@@]2(C)CC[C@H]1OC(=O)c1ccccc1
NPC100305	PKLGFROCMKMKKL-SGQGNNBUSA-N	n.a.	n.a.	11376977	608.17	-4.241	-0.141	-0.435	15.0	8.0	238.2	8.0	5.0	InChI=1S/C28H32O15/c1-38-12-4-2-11(3-5-12)14-10-39-25-13(18(14)31)6-7-15(40-27-23(36)21(34)19(32)16(8-29)41-27)26(25)43-28-24(37)22(35)20(33)17(9-30)42-28/h2-7,10,16-17,19-24,27-30,32-37H,8-9H2,1H3/t16-,17-,19-,20-,21+,22+,23-,24-,27-,28+/m1/s1	PKLGFROCMKMKKL-SGQGNNBUSA-N	COc1ccc(cc1)c1coc2c(ccc(c2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c1=O
NPC100312	2-Methylpyrazine	2-methylpyrazine	CHEMBL479791	7976	94.05	0.998	0.394	0.345	2.0	0.0	25.78	0.0	1.0	InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3	CAWHJQAVHZEVTJ-UHFFFAOYSA-N	Cc1cnccn1
NPC100329	AEGWYWSJGKOLGB-LNVBUOCNSA-N	n.a.	CHEMBL1586581	12004631	364.15	-3.517	0.605	0.789	7.0	3.0	117.2	1.0	4.0	InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15?,16-,18+,19-/m1/s1	AEGWYWSJGKOLGB-LNVBUOCNSA-N	O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)[C@H](O)C[C@]3(C1[C@@H]([C@@H]2O)OC3=O)C
NPC100333	Borapetoside D	n.a.	CHEMBL1097582	46886851	698.28	-3.093	-0.15	0.338	16.0	7.0	244.27	11.0	6.0	InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1	RDANOZJKKFLLEO-KBAPQYMASA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3cocc3)C[C@]3(C)[C@H]4C[C@@H]([C@@]5([C@H]3CCC=C5C(=O)OC)C)OC4=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC100334	Lemmaphylla-7,21-Dien-3Beta-Ol	(2S,4aR,4bR,6aS,8R,10aS,12aR)-1,1,4a,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4b,5,6,7,9,10,12,12a-decahydro-2H-chrysen-2-ol	CHEMBL464990	10550385	426.39	-6.811	5.742	8.344	1.0	1.0	20.23	3.0	4.0	InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-30(8)23-11-12-24-26(3,4)25(31)14-17-29(24,7)22(23)13-16-28(30,6)20-27/h10-11,22,24-25,31H,9,12-20H2,1-8H3/t22-,24-,25-,27+,28-,29+,30+/m0/s1	LEGDEEHTHQAKNP-QRZRKQLPSA-N	CC(=CCC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
NPC100336	ZPTSRWNMMWXEHX-KCQAQPDRSA-N	n.a.	n.a.	171360	222.2	-3.442	3.601	4.099	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15+/m0/s1	ZPTSRWNMMWXEHX-KCQAQPDRSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO
NPC100340	Dihydropinosylvin	5-(2-phenylethyl)benzene-1,3-diol	CHEMBL228120	442700	214.1	-2.758	3.445	3.138	2.0	2.0	40.46	3.0	2.0	InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2	LDBYHULIXFIJAZ-UHFFFAOYSA-N	c1ccc(cc1)CCc1cc(cc(c1)O)O
NPC100347	WHZVDRCEHYLPGD-RERXTAQQSA-N	n.a.	n.a.	n.a.	764.27	-4.477	1.489	2.67	15.0	2.0	215.33	3.0	9.0	InChI=1S/C40H44O15/c1-16-8-28(43)53-15-38(48)22-9-20(22)36(3)24(38)11-19-18(14-52-27(42)7-6-26(41)51-13-16)35(47)54-40(19)25(36)12-39(55-49)23-10-21(23)37(4)32(39)30(40)29(31(44)33(37)45)17(2)34(46)50-5/h8,20-25,33,45,48-49H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t20-,21-,22+,23+,24-,25+,33+,36+,37+,38+,39+,40+/m1/s1	WHZVDRCEHYLPGD-RERXTAQQSA-N	C/C/1=C\C(=O)OC[C@@]2([C@H]3C[C@H]3[C@@]3(C)[C@H]2CC2=C(COC(=O)CCC(=O)OC1)C(=O)O[C@@]12[C@H]3C[C@@]2([C@H]3C[C@H]3[C@@]3(C)C2=C1/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]3O)OO)O
NPC100360	MBGKPRSARHEFAG-CAFRZEFWSA-N	n.a.	n.a.	5480966	504.18	-5.482	4.524	5.126	8.0	0.0	81.68	5.0	6.0	InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16+,24?/m0/s1	MBGKPRSARHEFAG-CAFRZEFWSA-N	C[C@H]1Cc2cc3c(c(c2-c2c(cc4c(c2OC)OCO4)C([C@@H]1C)OC(=O)c1ccccc1)OC)OCO3
NPC100362	IAIHUHQCLTYTSF-MRTMQBJTSA-N	n.a.	n.a.	439711	154.14	-1.487	2.727	2.821	1.0	1.0	20.23	0.0	2.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1	IAIHUHQCLTYTSF-MRTMQBJTSA-N	CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O
NPC100364	PRUZGIISEPDMEU-VJFJHBQGSA-N	n.a.	n.a.	n.a.	388.15	-4.172	2.087	2.182	7.0	1.0	95.2	3.0	5.0	InChI=1S/C21H24O7/c1-11-8-14-16-13(4-3-6-20(16,17(22)25-2)18(23)27-14)21(11)9-15(28-19(21)24)12-5-7-26-10-12/h5,7,10-11,14-15,18,23H,3-4,6,8-9H2,1-2H3/t11-,14+,15+,18-,20-,21-/m1/s1	PRUZGIISEPDMEU-VJFJHBQGSA-N	C[C@@H]1C[C@H]2C3=C(CCC[C@@]3(C(=O)OC)[C@H](O)O2)[C@]21C[C@@H](c1ccoc1)OC2=O
NPC100372	AONLJCCUYGGOSW-PJERILTQSA-N	n.a.	n.a.	159529	344.13	-3.709	2.59	2.906	6.0	2.0	93.04	1.0	5.0	InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1	AONLJCCUYGGOSW-PJERILTQSA-N	C[C@@H]1[C@@H]([C@H]2C3=C(CCC[C@@H]3[C@]31C[C@@H](c1ccoc1)OC3=O)C(=O)O2)O
NPC100380	Cis-Jasmone	3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one	CHEMBL2251602	1549018	164.12	-3.422	2.568	2.472	1.0	0.0	17.07	3.0	1.0	InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-	XMLSXPIVAXONDL-PLNGDYQASA-N	CC/C=C\CC1=C(C)CCC1=O
NPC10039	CKBVDWQFFMQIGU-BTQDERTESA-N	n.a.	n.a.	n.a.	1484.7	-3.31	1.166	1.085	34.0	19.0	530.66	17.0	12.0	InChI=1S/C69H112O34/c1-25-38(74)43(79)49(85)57(95-25)94-24-33-42(78)45(81)55(102-60-51(87)46(82)53(26(2)96-60)100-59-52(88)54(31(72)22-92-59)101-58-48(84)40(76)30(71)21-91-58)62(98-33)103-63(89)69-17-16-64(3,4)18-28(69)27-10-11-35-66(7)14-13-37(65(5,6)34(66)12-15-67(35,8)68(27,9)19-36(69)73)99-61-50(86)44(80)41(77)32(97-61)23-93-56-47(83)39(75)29(70)20-90-56/h10,25-26,28-62,70-88H,11-24H2,1-9H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60+,61+,62+,66+,67-,68+,69-/m0/s1	CKBVDWQFFMQIGU-BTQDERTESA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC(=O)[C@@]23CCC(C)(C)C[C@H]2C2=CC[C@H]4[C@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@]4(C)[C@]2(C)C[C@@H]3O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O)O2)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O)O)O)O)O1)O)O)O
NPC100390	Physalin D	n.a.	CHEMBL502427	44575286	544.19	-4.231	-0.055	1.53	11.0	3.0	165.89	0.0	8.0	InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27-,28-/m0/s1	DUGJJSWZRHBJJK-IGRMCQLTSA-N	C[C@@]12C[C@@H]3[C@@]4(C)[C@@]56[C@H]2C(=O)[C@@]([C@@H]2C[C@H]([C@]7(CC=CC(=O)[C@]7(C)[C@H]2CC[C@]5(C(=O)O4)O)O)O)(OC[C@H]1C(=O)O3)O6
NPC100395	3,5-Dibromo-4-Hydroxybenzaldehyde	3,5-dibromo-4-hydroxybenzaldehyde	CHEMBL254956	18100	277.86	-3.573	1.732	2.551	2.0	1.0	37.3	1.0	1.0	InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H	SXRHGLQCOLNZPT-UHFFFAOYSA-N	c1c(cc(c(c1Br)O)Br)C=O
NPC100400	HIFPGFAGQUHMAU-XYECQVTLSA-N	n.a.	n.a.	101473436	464.13	-3.998	0.669	1.251	11.0	6.0	175.37	4.0	4.0	InChI=1S/C22H24O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-11(24)13(5-9)30-2/h3-8,16,18-26,28-29H,1-2H3/t8-,16-,18+,19+,20+,21-,22-/m0/s1	HIFPGFAGQUHMAU-XYECQVTLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1C(=O)c2c(cc(cc2O[C@@H]1c1ccc(c(c1)OC)O)O)O)O)O)O
NPC10041	IKGXIBQEEMLURG-UZPWRIRZSA-N	n.a.	n.a.	n.a.	610.15	-4.201	-0.212	-0.204	16.0	10.0	269.43	6.0	5.0	InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,18+,20-,21-,22-,23+,26+,27-/m0/s1	IKGXIBQEEMLURG-UZPWRIRZSA-N	C[C@H]1[C@H]([C@@H]([C@@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O)O)O)O1)O)O)O
NPC100425	(8S,8'r)-7,7'-Dioxo-Seco-Manassantin B	(2S,3R)-1-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-4-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-2,3-dimethylbutane-1,4-dione	CHEMBL3105546	76321153	730.3	-5.221	3.627	4.788	12.0	2.0	148.44	17.0	5.0	InChI=1S/C41H46O12/c1-22(38(42)26-11-15-32(35(17-26)48-7)52-24(3)40(44)28-9-13-30(46-5)34(19-28)47-6)23(2)39(43)27-12-16-33(36(18-27)49-8)53-25(4)41(45)29-10-14-31-37(20-29)51-21-50-31/h9-20,22-25,40-41,44-45H,21H2,1-8H3/t22-,23+,24-,25-,40+,41+/m1/s1	APNXRQITXDDCJC-AAKSZLAOSA-N	C[C@H]([C@H](C)C(=O)c1ccc(c(c1)OC)O[C@H](C)[C@@H](c1ccc2c(c1)OCO2)O)C(=O)c1ccc(c(c1)OC)O[C@H](C)[C@@H](c1ccc(c(c1)OC)OC)O
NPC100433	SJSGYYGIRSKXTM-RBXMUDONSA-N	n.a.	n.a.	n.a.	198.09	-0.873	0.86	0.778	4.0	1.0	55.76	2.0	2.0	InChI=1S/C10H14O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m0/s1	SJSGYYGIRSKXTM-RBXMUDONSA-N	C[C@@H]([C@@H]1C=C[C@H]([C@H]2CCC(=O)O2)O1)O
NPC100445	1-Methyl-4-Prop-1-En-2-Ylcyclohexan-1-Ol	1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol	CHEMBL3184678	8748	154.14	-2.033	2.044	2.289	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3	RUJPNZNXGCHGID-UHFFFAOYSA-N	C=C(C)C1CCC(C)(CC1)O
NPC100449	RPXPLEKXBFYMQL-UHFFFAOYSA-N	n.a.	n.a.	10913128	286.08	-3.582	3.155	3.226	5.0	3.0	79.15	2.0	3.0	InChI=1S/C16H14O5/c1-20-15-10-4-3-8-5-9(17)6-12(18)14(8)11(10)7-13(19)16(15)21-2/h3-7,17-19H,1-2H3	RPXPLEKXBFYMQL-UHFFFAOYSA-N	COc1c2ccc3cc(cc(c3c2cc(c1OC)O)O)O
NPC10045	MSLKMRUEVOYOOZ-VBYMZDBQSA-L	n.a.	n.a.	6450186	884.55	-5.499	8.319	11.893	10.0	4.0	149.9	23.0	6.0	InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p-2/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1	MSLKMRUEVOYOOZ-VBYMZDBQSA-L	C=Cc1c(C)c2=CC3=NC(=C4[C@H](C(=O)C5=C(C)C(=CC6=C(CC)C(=C[O-])C(=N6)C=c1[n-]2)N=C45)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2]
NPC100452	XBWVJUDOEKFOCI-LQEGMYNESA-N	n.a.	n.a.	11972317	506.16	-1.467	-1.578	-1.237	14.0	8.0	225.06	9.0	3.0	InChI=1S/C21H30O14/c1-8(23)32-18-17(34-20-16(29)14(27)15(28)19(30)35-20)13(26)12(7-22)33-21(18)31-5-4-9-2-3-10(24)11(25)6-9/h2-3,6,12-22,24-30H,4-5,7H2,1H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1	XBWVJUDOEKFOCI-LQEGMYNESA-N	CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1OCCc1ccc(c(c1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](O)O1)O)O)O
NPC100454	4-[(13R)-2,13-Dihydroxy-13-[(2R)-5-[(5R)-5-(1-Hydroxyundecyl)Oxolan-2-Yl]Oxolan-2-Yl]Tridecyl]-2-Methyl-2H-Furan-5-One	4-[(13R)-2,13-dihydroxy-13-[(2R)-5-[(5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one	CHEMBL1996175	6711271	622.48	-5.41	5.012	8.798	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30?,31?,32-,33-,34-,35?,36?/m1/s1	MBABCNBNDNGODA-XRLPKKPGSA-N	CCCCCCCCCCC([C@H]1CCC(C2CC[C@H]([C@@H](CCCCCCCCCCC(CC3=CC(C)OC3=O)O)O)O2)O1)O
NPC10046	FPJDSNSCWOWHGQ-GYYQEHIOSA-N	n.a.	n.a.	20055952	386.17	-4.275	1.162	2.001	6.0	0.0	86.74	3.0	4.0	InChI=1S/C22H26O6/c1-12-14-5-6-15-21(9-14,18(12)28-13(2)24)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)25/h7-8,10,14-16,18H,1,5-6,9,11H2,2-4H3/t14-,15-,16-,18-,21+,22+/m1/s1	FPJDSNSCWOWHGQ-GYYQEHIOSA-N	C=C1[C@@H]2CC[C@@H]3[C@@](C2)([C@@H]1OC(=O)C)C(=O)OC[C@]13[C@H](C=O)C(C)(C)C=CC1=O
NPC100465	Sinolignan A	[(2R,3S,4S,5R,6R)-6-[[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate	CHEMBL1778158	54581698	618.19	-3.371	1.476	1.247	14.0	3.0	177.9	9.0	6.0	InChI=1S/C30H34O14/c1-12(31)39-10-21-24(32)25(33)26(34)30(43-21)44-27-15-8-18-17(41-11-42-18)7-14(15)22(23-16(27)9-40-29(23)35)13-5-19(36-2)28(38-4)20(6-13)37-3/h5-8,16,21-27,30,32-34H,9-11H2,1-4H3/t16-,21+,22+,23-,24+,25-,26+,27-,30-/m0/s1	DPKLCDRVJXJAEF-TZGCRGLASA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1c2cc3c(cc2[C@@H](c2cc(c(c(c2)OC)OC)OC)[C@@H]2[C@@H]1COC2=O)OCO3)O)O)O
NPC100471	WAMOGKFNOWIIFK-UHFFFAOYSA-N	n.a.	n.a.	5319508	345.15	-4.916	3.15	3.52	5.0	1.0	59.91	2.0	5.0	InChI=1S/C21H19N3O2/c1-12(26-2)16-10-22-11-17-15(16)9-19-20-14(7-8-24(19)21(17)25)13-5-3-4-6-18(13)23-20/h3-6,9-12,23H,7-8H2,1-2H3	WAMOGKFNOWIIFK-UHFFFAOYSA-N	CC(c1cncc2c1cc1-c3c(CCn1c2=O)c1ccccc1[nH]3)OC
NPC100478	Cannabisin G	(2E,3E)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide	CHEMBL445810	10438919	624.25	-4.245	4.026	3.319	10.0	4.0	158.24	15.0	4.0	InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19+,30-20+	FGAVHWSCPSBSMG-CZYCKNNWSA-N	COc1cc(ccc1O)/C=C(\C(=C/c1ccc(c(c1)OC)O)\C(=NCCc1ccc(cc1)O)O)/C(=NCCc1ccc(cc1)O)O
NPC100487	Pumilin	[(3aR,4R,5R,9aR,9bS)-4,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate	CHEMBL517308	6436294	374.14	-2.769	0.825	1.051	7.0	2.0	110.13	3.0	3.0	InChI=1S/C20H22O7/c1-6-8(2)18(23)26-16-11(5)14-12(21)7-9(3)20(14,25)17-13(15(16)22)10(4)19(24)27-17/h6-7,13,15-17,22,25H,4H2,1-3,5H3/b8-6-/t13-,15-,16-,17+,20-/m1/s1	SLZLXIXUYNEOBA-MELKTAGESA-N	C/C=C(/C)\C(=O)O[C@@H]1C(=C2C(=O)C=C(C)[C@@]2([C@@H]2[C@H](C(=C)C(=O)O2)[C@H]1O)O)C
NPC10049	KTURCTJIRXBLIM-BTQGOXGXSA-N	n.a.	n.a.	15694555	456.32	-5.871	4.705	6.464	4.0	1.0	59.67	3.0	5.0	InChI=1S/C29H44O4/c1-8-26(4)13-9-14-27(5)20(26)12-15-28(6)21-11-10-19-17(2)32-25(31)24(19)29(21,7)23(16-22(27)28)33-18(3)30/h17,20-23H,8-16H2,1-7H3/t17-,20-,21-,22+,23-,26-,27-,28-,29+/m0/s1	KTURCTJIRXBLIM-BTQGOXGXSA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)O[C@H]4C)[C@@]3(C)[C@H](C[C@H]21)OC(=O)C
NPC100499	HJSZCMVJNUBOQM-JZFVXYNCSA-N	n.a.	n.a.	23424859	299.17	-1.647	1.086	0.742	6.0	3.0	90.23	6.0	2.0	InChI=1S/C27H40O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,28-30H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/m0/s1	HJSZCMVJNUBOQM-JZFVXYNCSA-N	Cc1cc(c(c2C[C@@]3([C@@H](C)CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)Oc12)O)O
NPC10050	XDJRIVOSNYPOEY-LJCJHGCMSA-N	n.a.	n.a.	n.a.	1062.51	-2.944	0.176	0.607	26.0	15.0	411.74	15.0	8.0	InChI=1S/C45H76O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1	XDJRIVOSNYPOEY-LJCJHGCMSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC100502	WONIGEXYPVIKFS-UHFFFAOYSA-N	n.a.	n.a.	61126	750.46	-4.278	3.485	4.279	12.0	7.0	195.6	6.0	7.0	InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3	WONIGEXYPVIKFS-UHFFFAOYSA-N	CC1=CC(C2CC1C2(C)C)O
NPC10051	Tanshindiol C	(6R,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione	CHEMBL3287734	126072	312.1	-4.567	2.108	2.013	5.0	2.0	87.74	0.0	4.0	InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18-/m1/s1	RTKDBIDPGKCZJS-KZULUSFZSA-N	O[C@@H]1CCc2c([C@@]1(C)O)ccc1c2C(=O)C(=O)c2c1occ2C
NPC100515	MBPYHNAWMKVREM-BDYNXYCRSA-N	n.a.	n.a.	13917513	634.08	-2.532	0.263	0.868	18.0	11.0	310.66	4.0	5.0	InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27+/m1/s1	MBPYHNAWMKVREM-BDYNXYCRSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC100518	QQRSSHFHXYSOMF-CXXOJBQZSA-N	n.a.	n.a.	443454	346.18	-2.471	0.756	0.769	5.0	2.0	91.67	3.0	4.0	InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1	QQRSSHFHXYSOMF-CXXOJBQZSA-N	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O)C=O
NPC10052	DQPDCCTVAXUNSG-UHFFFAOYSA-N	n.a.	n.a.	344551	284.1	-4.128	3.042	3.281	4.0	1.0	55.76	5.0	2.0	InChI=1S/C17H16O4/c1-20-15-11-9-13(16(19)17(15)21-2)14(18)10-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3	DQPDCCTVAXUNSG-UHFFFAOYSA-N	COc1ccc(C(=O)C=Cc2ccccc2)c(c1OC)O
NPC100521	OHEYCHKLBCPRLZ-TVKJYDDYSA-N	n.a.	n.a.	54150205	1084.53	-2.905	-1.071	-0.263	25.0	15.0	395.75	24.0	5.0	InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/t10-,12-,13+,14-,15-/m1/s1	OHEYCHKLBCPRLZ-TVKJYDDYSA-N	c1cc(c(cc1C=CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC10054	XTDZKFZZAQRWGE-YCQLJQLHSA-N	n.a.	n.a.	6325313	300.11	-4.442	4.086	4.505	1.0	1.0	20.23	1.0	3.0	InChI=1S/C53H90O21/c1-23(2)11-10-15-53(9,74-47-43(66)39(62)37(60)29(71-47)22-68-45-42(65)38(61)34(57)24(3)69-45)25-12-17-52(8)33(25)26(55)19-31-50(6)16-14-32(49(4,5)30(50)13-18-51(31,52)7)72-48-44(40(63)36(59)28(20-54)70-48)73-46-41(64)35(58)27(56)21-67-46/h11,24-48,54-66H,10,12-22H2,1-9H3/t24-,25?,26?,27+,28+,29+,30?,31?,32?,33?,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,50?,51?,52?,53?/m0/s1	XTDZKFZZAQRWGE-YCQLJQLHSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC10055	RROWKYAPFZNHKO-FVOKRUCCSA-N	n.a.	n.a.	51041310	220.18	-3.428	3.696	3.587	1.0	1.0	20.23	2.0	4.0	InChI=1S/C30H48O3/c1-19(9-8-12-25(2,3)33)20-10-13-28(7)24-21(31)17-22-26(4,5)23(32)11-14-29(22)18-30(24,29)16-15-27(20,28)6/h8,12,19-22,24,31,33H,9-11,13-18H2,1-7H3/b12-8+/t19-,20-,21+,22+,24+,27-,28+,29-,30+/m1/s1	RROWKYAPFZNHKO-FVOKRUCCSA-N	C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@H]4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C)O
NPC100551	Salicylic Acid	2-hydroxybenzoic acid	CHEMBL424	338	138.03	-1.854	1.804	2.221	3.0	2.0	57.53	1.0	1.0	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)	YGSDEFSMJLZEOE-UHFFFAOYSA-N	c1ccc(c(c1)C(=O)O)O
NPC100558	Ternstroside C	[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(3,4-dihydroxyphenyl)acetate	CHEMBL446760	16091521	466.15	-1.459	-0.061	-0.037	11.0	7.0	186.37	9.0	3.0	InChI=1S/C22H26O11/c23-10-17-19(29)21(33-18(28)9-12-2-4-14(25)16(27)8-12)20(30)22(32-17)31-6-5-11-1-3-13(24)15(26)7-11/h1-4,7-8,17,19-27,29-30H,5-6,9-10H2/t17-,19-,20-,21+,22-/m1/s1	FLSBWXVHDVCNEZ-OHLDOZIISA-N	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)Cc1ccc(c(c1)O)O)O
NPC100559	VGIAHLPVRAXCNK-UHFFFAOYSA-N	n.a.	n.a.	71591732	416.1	-4.913	2.936	4.082	6.0	1.0	82.06	8.0	3.0	InChI=1S/C19H16O6/c1-19(2)5-4-10-15-13(8-14(23-3)18(10)25-19)24-12-7-9(20)6-11(21)16(12)17(15)22/h4-8,20-21H,1-3H3	VGIAHLPVRAXCNK-UHFFFAOYSA-N	CC1(C)C=Cc2c3c(cc(c2O1)OC)oc1cc(cc(c1c3=O)O)O
NPC100562	GOAVJADMEBAWHM-WYSDTBMLSA-N	n.a.	n.a.	6325886	622.19	-2.377	0.058	0.844	15.0	7.0	231.13	13.0	4.0	InChI=1S/C29H34O15/c1-39-18-11-15(7-9-17(18)33)8-10-21(34)41-26-22(35)19(12-30)43-29(26,14-32)44-28-24(37)23(36)25(20(13-31)40-28)42-27(38)16-5-3-2-4-6-16/h2-11,19-20,22-26,28,30-33,35-37H,12-14H2,1H3/b10-8+/t19-,20-,22-,23-,24-,25-,26+,28-,29+/m1/s1	GOAVJADMEBAWHM-WYSDTBMLSA-N	COc1cc(ccc1O)/C=C/C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@@]1(CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)c1ccccc1)O)O)O
NPC100564	DUAQCTANPNATFA-IXRXLRCOSA-N	n.a.	n.a.	46173854	406.2	-4.032	1.584	2.088	7.0	1.0	91.29	1.0	5.0	InChI=1S/C22H30O7/c1-10-6-12(26-5)18(24)20(2)11(10)7-14-21(3)13(8-15(23)29-14)22(4,25)19-16(17(20)21)27-9-28-19/h6,10-11,13-14,16-17,19,25H,7-9H2,1-5H3/t10-,11+,13?,14-,16+,17-,19-,20+,21-,22+/m1/s1	DUAQCTANPNATFA-IXRXLRCOSA-N	C[C@@H]1C=C(C(=O)[C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)C(CC(=O)O1)[C@@](C)([C@H]1[C@H]([C@H]23)OCO1)O)OC
NPC100566	Amarbellisine	n.a.	CHEMBL575533	10017737	301.13	-2.239	2.217	1.957	5.0	1.0	51.16	1.0	5.0	InChI=1S/C17H19NO4/c1-20-14-4-9-2-3-18-7-10-5-12-13(22-8-21-12)6-11(10)15(16(9)18)17(14)19/h4-6,9,15-17,19H,2-3,7-8H2,1H3/t9-,15-,16-,17+/m0/s1	FKVRMQNEWFZVGO-VHYHWGNDSA-N	COC1=C[C@@H]2CCN3[C@@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3
NPC10057	Camaldulin	n.a.	CHEMBL485988	10767151	482.34	-6.813	5.149	6.682	4.0	0.0	52.6	2.0	6.0	InChI=1S/C31H46O4/c1-19-8-14-30-17-16-29(7)28(6)13-9-21-26(3,4)23(34-18-32)11-12-27(21,5)22(28)10-15-31(29,35-25(30)33)24(30)20(19)2/h10,15,18-24H,8-9,11-14,16-17H2,1-7H3/t19-,20+,21+,22-,23+,24-,27+,28-,29+,30+,31+/m1/s1	NHMPNUDNVZLPNC-JBWBDZCFSA-N	O=CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@H](C)CC1)C(=O)O2)C)C
NPC100570	IRAQOCYXUMOFCW-OSFYFWSMSA-N	n.a.	n.a.	6431015	204.19	-5.203	4.865	5.349	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1	IRAQOCYXUMOFCW-OSFYFWSMSA-N	CC1=CC[C@]23C[C@@H]1C(C)(C)[C@@H]3CC[C@H]2C
NPC100573	Sauristolactam	n.a.	CHEMBL512443	131002	279.09	-6.524	2.771	3.492	4.0	1.0	49.77	1.0	4.0	InChI=1S/C17H13NO3/c1-18-12-7-9-5-3-4-6-10(9)15-14(12)11(17(18)20)8-13(19)16(15)21-2/h3-8,19H,1-2H3	WRFZNTLPRUIGKH-UHFFFAOYSA-N	CN1c2cc3ccccc3c3c2c(cc(c3OC)O)C1=O
NPC100576	XEHPAUJBOXMPQU-GDJIYFAZSA-N	n.a.	n.a.	638195	517.21	-3.624	3.98	5.882	8.0	3.0	102.4	5.0	6.0	InChI=1S/C30H31NO7/c1-14-9-17-18-12-22(36-6)29-23(25(18)31-24(17)16-7-8-30(2,3)38-27(14)16)19(13-32)28(37-29)15-10-20(34-4)26(33)21(11-15)35-5/h7-12,19,28,31-33H,13H2,1-6H3/t19-,28+/m1/s1	XEHPAUJBOXMPQU-GDJIYFAZSA-N	Cc1cc2c3cc(c4c([C@@H](CO)[C@H](c5cc(c(c(c5)OC)O)OC)O4)c3[nH]c2c2C=CC(C)(C)Oc12)OC
NPC100586	(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-[(2S)-2,6,6-Trimethyloxan-2-Yl]-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol	(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol	CHEMBL1357750	12313936	476.39	-4.648	4.93	5.099	4.0	3.0	69.92	1.0	5.0	InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1	QFJUYMMIBFBOJY-AQIAMZLMSA-N	O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CCCC(O1)(C)C)O
NPC100596	CMYYMVGNLZUIOQ-AYFUEPLASA-N	n.a.	n.a.	n.a.	428.22	-5.231	3.643	4.245	6.0	0.0	77.66	3.0	7.0	InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15+,16+,17-,18-,19-,21+,22+,23-,24-,25-/m1/s1	CMYYMVGNLZUIOQ-AYFUEPLASA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C[C@@H]3[C@]12O3)[C@]12C=CC(=O)O[C@H]1O2)OC=O
NPC100607	HNKVZWMTWXMQLZ-GHUIIOOWSA-N	n.a.	n.a.	101316809	460.17	-4.161	2.61	2.659	9.0	0.0	118.34	7.0	4.0	InChI=1S/C24H28O9/c1-13-10-17(32-14(2)25)19-16(6-5-8-23(19,20(26)29-3)21(27)30-4)24(13)11-18(33-22(24)28)15-7-9-31-12-15/h7,9,12-13,17-18H,5-6,8,10-11H2,1-4H3/t13-,17+,18+,24-/m1/s1	HNKVZWMTWXMQLZ-GHUIIOOWSA-N	C[C@@H]1C[C@@H](C2=C(CCCC2(C(=O)OC)C(=O)OC)[C@]21C[C@@H](c1ccoc1)OC2=O)OC(=O)C
NPC100609	HWFOKDTVAVJJOV-SNBLSUHDSA-N	n.a.	n.a.	n.a.	900.54	-3.328	3.412	3.709	16.0	10.0	257.68	12.0	7.0	InChI=1S/C47H80O16/c1-23(2)10-9-16-47(57,22-49)26-13-18-45(7)25(26)11-12-30-44(6)17-15-31(43(4,5)29(44)14-19-46(30,45)8)61-42-39(63-41-37(56)35(54)32(51)24(3)59-41)38(34(53)28(20-48)60-42)62-40-36(55)33(52)27(50)21-58-40/h10,24-42,48-57H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44-,45+,46+,47+/m0/s1	HWFOKDTVAVJJOV-SNBLSUHDSA-N	CC(=CCC[C@@](CO)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC100612	Julibroside J29	[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6R)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL430035	44448243	1899.89	-1.917	0.598	1.039	44.0	24.0	685.44	31.0	13.0	InChI=1S/C88H141NO43/c1-14-84(10,132-78-66(112)59(105)51(97)33(2)118-78)21-15-16-37(27-90)72(114)125-49-26-88(81(115)131-80-71(62(108)55(101)42(29-92)123-80)130-77-67(113)69(128-76-65(111)60(106)54(100)41(28-91)121-76)68(35(4)120-77)127-75-64(110)56(102)43(30-93)122-75)39(24-82(49,6)7)38-17-18-46-85(11)22-20-48(83(8,9)45(85)19-23-86(46,12)87(38,13)25-47(88)96)126-73-50(89-36(5)94)58(104)57(103)44(124-73)32-117-79-70(61(107)52(98)34(3)119-79)129-74-63(109)53(99)40(95)31-116-74/h14,16-17,33-35,39-71,73-80,90-93,95-113H,1,15,18-32H2,2-13H3,(H,89,94)/b37-16+/t33-,34-,35+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50-,51-,52+,53+,54-,55-,56+,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,68+,69+,70-,71-,73+,74+,75+,76+,77+,78+,79-,80+,84+,85+,86-,87-,88-/m1/s1	CPYYSAAISPCOSH-QRROOZJYSA-N	OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2N=C(O)C)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO
NPC100616	RTWBFGUVCAVDFO-GFCCVEGCSA-N	n.a.	n.a.	102424794	296.1	-6.62	5.145	6.674	0.0	0.0	0.0	9.0	0.0	InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3/t12-/m1/s1	RTWBFGUVCAVDFO-GFCCVEGCSA-N	CCCCCCCCC[C@@H](C)CI
NPC100628	APOPUTYAPYVYFW-WZUDOXNBSA-N	n.a.	n.a.	n.a.	482.3	-5.085	4.305	5.935	5.0	1.0	72.83	2.0	6.0	InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24+,27+,28-,29-,30+/m0/s1	APOPUTYAPYVYFW-WZUDOXNBSA-N	CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4C[C@H]([C@@H]5C(C)(C)OC(=O)C=C[C@]65C[C@@]46CC[C@]23C)O)OC1=O
NPC100634	QANVGLGBLJFUIP-IGYMSIGFSA-N	n.a.	n.a.	n.a.	504.27	-5.027	2.372	3.608	8.0	1.0	92.68	3.0	6.0	InChI=1S/C28H40O8/c1-15-25(29)21(31-4)12-23(34-15)35-18-9-10-27(2)17(11-18)6-7-19-20(27)8-5-16-13-32-28(3)24(16)22(14-33-28)36-26(19)30/h6,13,15,18-25,29H,5,7-12,14H2,1-4H3/t15-,18+,19+,20+,21-,22-,23+,24-,25-,27+,28+/m1/s1	QANVGLGBLJFUIP-IGYMSIGFSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CCC2=CO[C@]4(C)[C@H]2[C@@H](CO4)OC3=O)C1)OC)O
NPC100636	JXIIXJROIUGROV-SDCTZQJSSA-N	n.a.	n.a.	101945372	718.4	-2.036	3.203	2.366	12.0	7.0	203.44	7.0	6.0	InChI=1S/C36H62O12S/c1-31(2)22-11-14-34(6)23(9-8-20-26-19(32(3,4)42)10-15-36(26,18-38)24(39)16-35(20,34)7)33(22,5)13-12-25(31)47-30-29(48-49(43,44)45)28(41)27(40)21(17-37)46-30/h19-30,37-42H,8-18H2,1-7H3,(H,43,44,45)/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,33+,34-,35-,36+/m1/s1	JXIIXJROIUGROV-SDCTZQJSSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@@H](CC[C@]5(CO)[C@H](C[C@@]34C)O)C(C)(C)O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OS(=O)(=O)O
NPC100648	AMOGMTLMADGEOQ-BKGDODAPSA-N	n.a.	n.a.	92044466	440.13	-3.748	0.024	1.139	11.0	4.0	169.05	1.0	6.0	InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20?/m1/s1	AMOGMTLMADGEOQ-BKGDODAPSA-N	C[C@@H]1C(=O)O[C@H]2[C@@H](C34[C@H]5[C@@H]([C@@H](C(C)(C)C)C63[C@H](C(=O)O[C@H]6OC4(C(=O)O5)[C@@]12O)O)O)O
NPC100665	LWBHKKLWSUFUNZ-UHFFFAOYSA-N	n.a.	n.a.	320054	316.09	-4.34	3.003	2.997	6.0	2.0	85.22	3.0	3.0	InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3	LWBHKKLWSUFUNZ-UHFFFAOYSA-N	COc1cc(c2C(=O)CC(c3ccc(c(c3)O)OC)Oc2c1)O
NPC10067	BAHUBXAYVOCLNA-FNYRBRLGSA-N	n.a.	n.a.	10362168	376.15	-2.763	1.413	1.838	7.0	2.0	106.2	7.0	2.0	InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m1/s1	BAHUBXAYVOCLNA-FNYRBRLGSA-N	C/C=C(/C)\C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](C(C)(C)O)O
NPC100675	Hydroxymatairesinol	(3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one	CHEMBL513565	10948757	374.14	-3.264	2.178	1.839	7.0	3.0	105.45	6.0	3.0	InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1	UKHWOLNMBQSCLJ-BIENJYKASA-N	COc1cc(ccc1O)C[C@@H]1[C@H](COC1=O)[C@@H](c1ccc(c(c1)OC)O)O
NPC100677	QOPUSVUZHPIYER-UHFFFAOYSA-N	n.a.	n.a.	45360274	556.14	-5.25	3.116	3.983	10.0	5.0	162.98	4.0	6.0	InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3	QOPUSVUZHPIYER-UHFFFAOYSA-N	COc1ccc(cc1)C1C(C2C(=O)c3c(cc(cc3OC2c2ccc(cc2)O)O)O)C(=O)c2c(cc(cc2O1)O)O
NPC100684	QMQIQBOGXYYATH-WKYXLUFYSA-N	n.a.	n.a.	n.a.	430.31	-5.007	4.052	4.761	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1	QMQIQBOGXYYATH-WKYXLUFYSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@@H]5CC[C@]34C)O)O)O2)OC1
NPC100697	Rel-Alpha-Bisabolol Beta-D-Fucopyranoside	(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol	CHEMBL2023564	57384017	368.26	-3.943	3.662	4.908	5.0	3.0	79.15	6.0	2.0	InChI=1S/C21H36O5/c1-13(2)7-6-12-21(5,16-10-8-14(3)9-11-16)26-20-19(24)18(23)17(22)15(4)25-20/h7-8,15-20,22-24H,6,9-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+/m1/s1	QZHVNXNQIQXHJI-XITMGRHOSA-N	CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C
NPC100702	LJCSNXYUPAISEK-CHGYTONISA-N	n.a.	n.a.	n.a.	442.38	-4.667	4.838	6.438	2.0	2.0	40.46	4.0	4.0	InChI=1S/C30H50O2/c1-20(2)23(31)13-14-27(5)15-18-30(8)24-11-9-21-22(10-12-25(32)26(21,3)4)29(24,7)17-16-28(30,6)19-27/h9,22-25,31-32H,1,10-19H2,2-8H3/t22-,23+,24+,25+,27-,28+,29+,30-/m1/s1	LJCSNXYUPAISEK-CHGYTONISA-N	C=C(C)[C@H](CC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](C4(C)C)O)[C@]3(C)CC[C@@]2(C)C1)O
NPC100720	KSVVGBSBNPMXJF-RECXWPGBSA-N	n.a.	n.a.	189922	446.12	-3.881	1.385	0.876	10.0	5.0	159.05	5.0	4.0	InChI=1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1	KSVVGBSBNPMXJF-RECXWPGBSA-N	COc1cc(cc2c1c(=O)c(co2)c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC100734	Methyl (1S,15R,17S,18S,19R,20R)-6,18-Dimethoxy-17-(3,4,5-Trimethoxybenzoyl)Oxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate	methyl (1S,15R,17S,18S,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate	CHEMBL1396912	6604180	608.27	-5.269	3.714	4.233	11.0	1.0	117.78	10.0	6.0	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m0/s1	QEVHRUUCFGRFIF-KWTXYEQSSA-N	COc1ccc2c3CCN4C[C@@H]5C[C@@H]([C@H]([C@@H]([C@@H]5C[C@H]4c3[nH]c2c1)C(=O)OC)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC
NPC100739	GRUOWKYRKACQKC-JKMWFJKESA-N	n.a.	n.a.	n.a.	266.15	-2.235	1.211	1.002	4.0	2.0	66.76	0.0	2.0	InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10-14,16-17H,2,4-5,7H2,1,3H3/b8-6+/t10-,11+,12-,13+,14+/m0/s1	GRUOWKYRKACQKC-JKMWFJKESA-N	C/C/1=C\[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](CC(=C)[C@@H](CC1)O)O
NPC100742	Tartaric Acid	(2S,3S)-2,3-dihydroxybutanedioic acid	CHEMBL1200861	439655	150.02	-0.439	-1.578	-1.786	6.0	4.0	115.06	3.0	0.0	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1	FEWJPZIEWOKRBE-LWMBPPNESA-N	[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
NPC100744	PTNLHDGQWUGONS-UPHRSURJSA-N	n.a.	n.a.	12641150	150.07	-0.713	1.295	1.338	2.0	2.0	40.46	2.0	1.0	InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1-	PTNLHDGQWUGONS-UPHRSURJSA-N	C(=C\c1ccc(cc1)O)\CO
NPC100746	DGNAEYFEAUVDAJ-KPQHJCPYSA-N	n.a.	n.a.	5320632	534.32	-3.276	1.114	2.058	8.0	6.0	155.52	2.0	5.0	InChI=1S/C30H46O8/c1-25(2)11-16-15-7-8-18-26(3)12-17(31)22(34)29(6,23(35)36)19(26)9-10-27(18,4)28(15,5)13-21(33)30(16,24(37)38)14-20(25)32/h7,16-22,31-34H,8-14H2,1-6H3,(H,35,36)(H,37,38)/t16-,17-,18?,19?,20-,21-,22-,26+,27+,28?,29+,30+/m0/s1	DGNAEYFEAUVDAJ-KPQHJCPYSA-N	CC1(C)C[C@H]2C3=CCC4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(C5CC[C@@]4(C)C3(C)C[C@@H]([C@]2(C[C@@H]1O)C(=O)O)O)C(=O)O)O)O
NPC100749	FEWJPZIEWOKRBE-LWMBPPNESA-L	n.a.	n.a.	5460284	150.02	-0.439	-1.578	-1.786	6.0	4.0	115.06	3.0	0.0	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1	FEWJPZIEWOKRBE-LWMBPPNESA-L	[C@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])O
NPC100767	8-(4-Hydroxy-4-Methyl-3-Oxopentyl)-7-Methyl-3-Propan-2-Ylnaphthalene-1,2-Dione	8-(4-hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione	CHEMBL453563	10381845	328.17	-3.779	2.648	4.004	4.0	3.0	77.76	5.0	2.0	InChI=1S/C20H24O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3	VDYQVYQVQLEJQY-UHFFFAOYSA-N	CC(C)C1=Cc2ccc(C)c(CCC(=O)C(C)(C)O)c2C(=O)C1=O
NPC100773	WEDGVCZUPFZNDE-UHFFFAOYSA-N	n.a.	n.a.	177751	244.07	-4.448	2.155	2.345	4.0	0.0	56.51	0.0	3.0	InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3	WEDGVCZUPFZNDE-UHFFFAOYSA-N	CC1(C)CC(=O)c2cc3ccc(=O)oc3cc2O1
NPC100774	HAIWUXASLYEWLM-OVHBTUCOSA-N	n.a.	n.a.	n.a.	210.07	-0.326	-1.714	-2.025	7.0	6.0	130.61	2.0	1.0	InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7+/m1/s1	HAIWUXASLYEWLM-OVHBTUCOSA-N	C([C@@H]1[C@H]([C@H]([C@@H]([C@@](CO)(O)O1)O)O)O)O
NPC10078	OVXAYHNZXBOVPV-OBCWZRDOSA-N	n.a.	n.a.	10868244	234.16	-4.023	3.639	3.613	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12-,14+,15+/m0/s1	OVXAYHNZXBOVPV-OBCWZRDOSA-N	C[C@H]1CCC[C@H]2C[C@@]3(C[C@]12C)C(=C)COC3=O
NPC100782	CTDWCSXKZOYMNH-HYXBNKDZSA-N	n.a.	n.a.	6325579	890.79	-7.47	10.231	16.922	2.0	0.0	26.3	40.0	0.0	InChI=1S/C63H102O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-51-63(64)65-53-52-62(11)50-34-49-61(10)48-33-47-60(9)46-32-45-59(8)44-31-43-58(7)42-30-41-57(6)40-29-39-56(5)38-28-37-55(4)36-27-35-54(2)3/h13-14,16-17,19-20,35,37,39,41,43,45,47,49,52H,12,15,18,21-34,36,38,40,42,44,46,48,50-51,53H2,1-11H3/b14-13?,17-16?,20-19?,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+,61-49+,62-52+	CTDWCSXKZOYMNH-HYXBNKDZSA-N	CCC=CCC=CCC=CCCCCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
NPC100784	ZYCNQWOKCMJKEZ-UHFFFAOYSA-N	n.a.	n.a.	5318230	682.36	-3.486	2.265	1.882	13.0	8.0	211.9	6.0	7.0	InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3	ZYCNQWOKCMJKEZ-UHFFFAOYSA-N	Cc1cc(cc2c1c(=O)cc(CC(C)O)o2)O
NPC1008	1,4-Dimethylnaphthalene	1,4-dimethylnaphthalene	CHEMBL362076	11304	156.09	-4.908	3.808	4.329	0.0	0.0	0.0	0.0	2.0	InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3	APQSQLNWAIULLK-UHFFFAOYSA-N	Cc1ccc(C)c2ccccc12
NPC100808	STNJBCKSHOAVAJ-UHFFFAOYSA-N	n.a.	n.a.	6562	70.04	-0.284	0.718	0.598	1.0	0.0	17.07	1.0	0.0	InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3	STNJBCKSHOAVAJ-UHFFFAOYSA-N	C=C(C)C=O
NPC100809	Perillaldehyde	4-prop-1-en-2-ylcyclohexene-1-carbaldehyde	CHEMBL469537	16441	150.1	-2.677	2.187	2.431	1.0	0.0	17.07	2.0	1.0	InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3	RUMOYJJNUMEFDD-UHFFFAOYSA-N	O=CC1=CCC(CC1)C(=C)C
NPC100810	RAGVUCIHXGJGEQ-QIRZIZBZSA-N	n.a.	CHEMBL3590541	n.a.	262.17	-0.859	1.148	0.779	4.0	0.0	40.62	0.0	4.0	InChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11-,12+,14-,15-/m0/s1	RAGVUCIHXGJGEQ-QIRZIZBZSA-N	O[C@@H]1C=CC(=O)N2[C@H]1[C@H]1CCCN3[C@H]1[C@H](C2)CCC3
NPC100811	ZBGCVOZXXHKPFL-CVHRWIHWSA-N	n.a.	n.a.	5319557	502.37	-4.572	3.865	4.698	5.0	2.0	68.15	2.0	7.0	InChI=1S/C31H50O5/c1-17-15-18-23(26(4,5)34-8)36-31(35-18)22(17)27(6)13-14-30-16-29(30)12-11-21(32)25(2,3)19(29)9-10-20(30)28(27,7)24(31)33/h17-24,32-33H,9-16H2,1-8H3/t17-,18?,19?,20?,21+,22?,23+,24-,27-,28-,29-,30+,31?/m1/s1	ZBGCVOZXXHKPFL-CVHRWIHWSA-N	C[C@@H]1CC2[C@@H](C(C)(C)OC)OC3(C1[C@@]1(C)CC[C@]45C[C@]65CC[C@@H](C(C)(C)C6CCC4[C@]1(C)[C@H]3O)O)O2
NPC10084	OOGAQHVYHLPICD-BMPVHMOGSA-N	n.a.	n.a.	n.a.	465.08	-0.432	-1.275	-1.171	11.0	5.0	189.17	12.0	1.0	InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/t9-,11-,12+,13-,14+,27+/m1/s1	OOGAQHVYHLPICD-BMPVHMOGSA-N	C[S@](=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC100844	PUGXDKPZBZICDX-KXPQCWJOSA-N	n.a.	n.a.	n.a.	346.13	-0.52	-1.602	-1.808	9.0	7.0	160.07	6.0	2.0	InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2/t9-,10-,11-,12-,13+,14-,15-/m1/s1	PUGXDKPZBZICDX-KXPQCWJOSA-N	c1cc(ccc1[C@H]([C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC100863	SIRGNISPBNTBGI-WSPVJSELSA-N	n.a.	CHEMBL2332142	15287083	368.17	-3.426	1.591	0.302	6.0	1.0	67.87	2.0	5.0	InChI=1S/C21H24N2O4/c1-11(24)14-9-27-10-15-13(14)7-19-21(8-17(15)22-19)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1	SIRGNISPBNTBGI-WSPVJSELSA-N	CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]1[C@]3(C[C@@H]2N1)c1ccc(cc1N(C)C3=O)OC
NPC100876	CJFSVYYGNWQUMQ-HENVUBSDSA-N	n.a.	n.a.	101347850	1090.52	-2.659	0.59	0.109	24.0	13.0	388.04	15.0	8.0	InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1	CJFSVYYGNWQUMQ-HENVUBSDSA-N	CC(=O)OC[C@]12[C@@H](CC(C)(C)[C@H]([C@@H]2O)OC(=O)C)C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)C[C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC100879	(E,E)-Germacr-1(10),4,7(11)-Triene	(1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene	CHEMBL448125	5281519	204.19	-5.339	4.541	5.193	0.0	0.0	0.0	0.0	1.0	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+	GXEGJTGWYVZSNR-SJRHNVSNSA-N	CC(=C1CC/C(=C/CC/C(=C/C1)/C)/C)C
NPC10088	Hypopurin B	n.a.	CHEMBL484231	11393708	342.15	-4.664	2.759	3.454	5.0	0.0	65.74	3.0	5.0	InChI=1S/C20H22O5/c1-11-8-15-16-19(2)5-3-6-20(16,18(24-15)25-17(19)22)13(11)9-14(21)12-4-7-23-10-12/h4,7-8,10,13,15-16,18H,3,5-6,9H2,1-2H3/t13-,15+,16-,18?,19-,20-/m0/s1	WRANWQZSRYWETI-OGBBPFAWSA-N	CC1=C[C@@H]2[C@H]3[C@]4(C)CCC[C@@]3([C@H]1CC(=O)c1ccoc1)C(O2)OC4=O
NPC100887	Eupafolin	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one	CHEMBL172350	5317284	316.06	-3.635	2.014	2.742	7.0	4.0	120.36	2.0	3.0	InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3	FHHSEFRSDKWJKJ-UHFFFAOYSA-N	COc1c(cc2c(c(=O)cc(c3ccc(c(c3)O)O)o2)c1O)O
NPC100888	YLHIMAHFOWREAD-UHFFFAOYSA-N	n.a.	n.a.	595370	204.19	-5.834	4.468	5.106	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11-13H,1,5-9H2,2-4H3	YLHIMAHFOWREAD-UHFFFAOYSA-N	C=C1CCCC2(C)CCC3C(C12)C3(C)C
NPC100891	BZONSJUONOFNNP-ABUMUNDQSA-N	n.a.	n.a.	11016980	539.12	-4.11	2.053	3.838	10.0	4.0	171.06	3.0	6.0	InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,34-36H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m1/s1	BZONSJUONOFNNP-ABUMUNDQSA-N	C/C=C/C=C/c1cc2cc3CC[C@@]4(c3c(c2c(n1)O)O)C(=O)c1c(c(c2c(C(=O)C=C(C2=O)OC)c1O)O)C4=O
NPC100893	JKOCBLSUHOIHCL-UKTHLTGXSA-N	n.a.	n.a.	6475018	276.17	-3.996	3.452	3.435	3.0	3.0	60.69	8.0	0.0	InChI=1S/C17H24O3/c1-3-5-6-7-8-9-13-16(19)17(20)14-11-10-12-15(18)4-2/h4,9,13,15-20H,2-3,5-8H2,1H3/b13-9+	JKOCBLSUHOIHCL-UKTHLTGXSA-N	CCCCCC/C=C/C(C(C#CC#CC(C=C)O)O)O
NPC100898	LELBFTMXCIIKKX-MYLQJJOTSA-N	n.a.	n.a.	15560576	398.22	-3.784	3.752	4.13	6.0	1.0	63.79	6.0	4.0	InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1	LELBFTMXCIIKKX-MYLQJJOTSA-N	CC[C@@H]1CN2CCc3c4c(cccc4OC)[nH]c3[C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC100899	ACSVHOKPABBLKQ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	371.14	-3.362	2.775	2.544	7.0	1.0	79.01	6.0	3.0	InChI=1S/C20H21NO6/c1-23-11-8-12(19(26-4)17(9-11)25-3)14-10-15(22)18-13(21-14)6-7-16(24-2)20(18)27-5/h6-10H,1-5H3,(H,21,22)	ACSVHOKPABBLKQ-UHFFFAOYSA-N	COc1cc(c2cc(=O)c3c(ccc(c3OC)OC)[nH]2)c(c(c1)OC)OC
NPC100909	FECOIJILTPATFH-JDUAUEDGSA-N	n.a.	n.a.	n.a.	442.38	-6.451	5.247	6.248	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H50O2/c1-25(2)14-9-15-27(5)20(25)13-17-30(8)21(27)10-11-22-28(6)18-23(31)26(3,4)24(32)19(28)12-16-29(22,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,27-,28-,29+,30+/m0/s1	FECOIJILTPATFH-JDUAUEDGSA-N	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)C[C@H](C(C)(C)C(=O)[C@@H]3CC[C@@]12C)O
NPC100911	HVTFEHJSUSPQBK-CUWFRZQNSA-N	n.a.	n.a.	5458573	510.19	-4.769	1.525	2.252	9.0	1.0	125.43	0.0	8.0	InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26?,27-,28-/m0/s1	HVTFEHJSUSPQBK-CUWFRZQNSA-N	C[C@@]12C[C@@H]3[C@@]4(C)[C@@]56[C@H]2C(=O)[C@@]([C@@H]2CC=C7CC=CC(=O)[C@]7(C)[C@H]2CCC5(C(=O)O4)O)(OC[C@H]1C(=O)O3)O6
NPC100912	Ajugatakasin B	[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(2S)-2-methylbutanoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate	CHEMBL1811940	56683003	634.34	-4.231	3.619	4.456	11.0	1.0	151.1	16.0	4.0	InChI=1S/C34H50O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h14,19-21,25-27,29H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1	FFIQZYRUFYKEBN-NVVYUONASA-N	CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(=O)C)[C@H](C[C@@H](C)[C@](C)(C[C@@H](C3=CC(=O)OC3)OC(=O)[C@@H](C)CC)[C@@H]12)OC(=O)C
NPC100913	NHAOANQCNDNNRY-VIJIUCOUSA-N	n.a.	CHEMBL451784	24898038	416.22	-4.316	3.295	4.096	6.0	1.0	82.06	5.0	4.0	InChI=1S/C24H32O6/c1-14-11-12-18(28-15(2)25)23(5)19(29-21(27)16-9-7-6-8-10-16)13-17-20(26)24(14,23)30-22(17,3)4/h6-10,14,17-20,26H,11-13H2,1-5H3/t14-,17-,18+,19+,20-,23+,24-/m1/s1	NHAOANQCNDNNRY-VIJIUCOUSA-N	C[C@@H]1CC[C@@H]([C@@]2(C)[C@H](C[C@@H]3[C@H]([C@]12OC3(C)C)O)OC(=O)c1ccccc1)OC(=O)C
NPC100916	Chrysosplenol G	5-hydroxy-2-(5-hydroxy-2,4-dimethoxyphenyl)-3,7-dimethoxychromen-4-one	CHEMBL483030	5315858	374.1	-4.021	2.676	2.965	8.0	2.0	107.59	5.0	3.0	InChI=1S/C19H18O8/c1-23-9-5-12(21)16-15(6-9)27-18(19(26-4)17(16)22)10-7-11(20)14(25-3)8-13(10)24-2/h5-8,20-21H,1-4H3	DCBXANRVINYQLF-UHFFFAOYSA-N	COc1cc(c2c(c1)oc(c1cc(c(cc1OC)OC)O)c(c2=O)OC)O
NPC100917	3-Oxofriedelan-28-Oic Acid	(4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid	CHEMBL517324	44593504	456.36	-4.655	4.614	6.504	3.0	1.0	54.37	1.0	5.0	InChI=1S/C30H48O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/p-1/t19-,21+,22-,23-,26+,27-,28+,29-,30-/m0/s1	QZNNDFPVPLYXIF-UDSWSONXSA-N	C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@@]3(CC[C@]12C)C(=O)[O-]
NPC100925	Clematernoside D	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL1171445	49799265	2160.92	-2.037	-0.085	0.046	52.0	28.0	803.64	32.0	16.0	InChI=1S/C98H152O52/c1-35-54(106)62(114)69(121)82(134-35)131-31-47-58(110)64(116)71(123)87(141-47)148-79-61(113)44(27-99)137-91(81(79)144-53(105)16-12-38-11-14-43(129-10)41(103)25-38)146-77-46(29-101)139-86(74(126)67(77)119)140-49-33-133-84(68(120)60(49)112)147-78-56(108)37(3)136-89(75(78)127)149-80-57(109)42(104)30-130-90(80)143-52-18-19-94(6)50(95(52,7)34-102)17-20-97(9)51(94)15-13-39-40-26-93(4,5)21-23-98(40,24-22-96(39,97)8)92(128)150-88-72(124)65(117)59(111)48(142-88)32-132-83-73(125)66(118)76(45(28-100)138-83)145-85-70(122)63(115)55(107)36(2)135-85/h11-14,16,25,35-37,40,42,44-52,54-91,99-104,106-127H,15,17-24,26-34H2,1-10H3/b16-12+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50+,51+,52-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,94-,95-,96+,97+,98-/m0/s1	JQRSXCMDPLDAJV-PARJEWBKSA-N	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O
NPC100929	PNEVHPUMSSFAQE-HGVUNVDQSA-N	n.a.	n.a.	53493837	172.05	-3.782	2.007	3.06	2.0	0.0	26.3	2.0	0.0	InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26-,29+,30-,31+/m0/s1	PNEVHPUMSSFAQE-HGVUNVDQSA-N	CC1(C)[C@@H]2CC=C3[C@H](CC[C@@]4(C)[C@@H](CC[C@]34C)[C@@H]3C[C@H]([C@@H](C(C)(C)O)O)O[C@@H]3OC)[C@@]2(C)CC[C@@H]1O
NPC10093	FBJMEOFSLTXPKH-UHFFFAOYSA-N	n.a.	n.a.	45093102	208.04	-1.918	0.215	1.019	5.0	3.0	90.9	0.0	2.0	InChI=1S/C10H8O5/c1-4-2-5-3-6(11)8(12)9(13)7(5)10(14)15-4/h2-3,11-13H,1H3	FBJMEOFSLTXPKH-UHFFFAOYSA-N	Cc1cc2cc(c(c(c2c(=O)o1)O)O)O
NPC100940	PCGZUKQITWMLRC-KAJHWWHNSA-N	n.a.	n.a.	n.a.	795.31	-3.303	2.454	4.193	16.0	5.0	212.37	7.0	8.0	InChI=1S/C41H49NO15/c1-16-24(44)13-26-40(53-16)57-38-18(3)52-29(14-25(38)54-26)56-37-17(2)51-28(12-22(37)42(5)6)55-27-15-41(4,49)33(39(48)50-7)20-11-21-32(36(47)31(20)27)35(46)30-19(34(21)45)9-8-10-23(30)43/h8-11,16-18,22,25-29,33,37-38,40,43,47,49H,12-15H2,1-7H3/t16-,17-,18-,22-,25+,26+,27-,28-,29-,33-,37+,38-,40-,41-/m1/s1	PCGZUKQITWMLRC-KAJHWWHNSA-N	C[C@@H]1C(=O)C[C@H]2[C@H](O1)O[C@@H]1[C@@H](C)O[C@@H](C[C@@H]1O2)O[C@H]1[C@@H](C)O[C@@H](C[C@H]1N(C)C)O[C@@H]1C[C@](C)([C@H](c2cc3c(C(=O)c4c(cccc4O)C3=O)c(c12)O)C(=O)OC)O
NPC100949	JOVBAVJQHJYOID-HAFFEQERSA-N	n.a.	n.a.	n.a.	372.12	-3.631	2.327	2.124	7.0	2.0	94.45	4.0	4.0	InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18-,19-/m1/s1	JOVBAVJQHJYOID-HAFFEQERSA-N	COc1cc(ccc1O)[C@@H]1[C@@H]2CO[C@H](c3ccc(c(c3)OC)O)[C@@H]2C(=O)O1
NPC100950	VNORMJNLBQYATD-VIAIADOOSA-N	n.a.	n.a.	11586164	1060.38	-3.165	1.304	1.734	24.0	10.0	362.88	26.0	6.0	InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13-/t33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,51-/m1/s1	VNORMJNLBQYATD-VIAIADOOSA-N	CC(C)C[C@@](CC(=O)OCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)(C(=O)OCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)OC(=O)/C=C\c1ccccc1)O
NPC100956	YPSAOPXJHSESSR-ATENDURSSA-N	n.a.	n.a.	441735	391.24	-3.381	1.511	1.691	6.0	2.0	79.23	2.0	7.0	InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16-,17-,18?,20+,21-,22+/m1/s1	YPSAOPXJHSESSR-ATENDURSSA-N	CCN1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]5C[C@H]6CC[C@@]([C@H]5C(=O)O6)([C@@H]([C@H]([C@H]23)O)C14)O)OC
NPC100963	GCBFITRLUGEXIX-UHKCKZGUSA-N	n.a.	n.a.	131676057	466.27	-5.075	3.5	4.402	5.0	2.0	83.83	2.0	5.0	InChI=1S/C29H38O5/c1-25-7-8-26(2,24(33)34-6)16-23(25)29(5)12-10-27(3)18-14-21(32)20(31)13-17(18)19(30)15-22(27)28(29,4)11-9-25/h13-15,23,31-32H,7-12,16H2,1-6H3/t23-,25-,26-,27+,28-,29+/m1/s1	GCBFITRLUGEXIX-UHKCKZGUSA-N	C[C@@]12CC[C@](C)(C[C@H]2[C@]2(C)CC[C@@]3(C)c4cc(c(cc4C(=O)C=C3[C@@]2(C)CC1)O)O)C(=O)OC
NPC100965	TXFYGVSFMUHNGL-HNNXBMFYSA-N	n.a.	n.a.	n.a.	368.16	-3.781	3.718	5.077	5.0	3.0	86.99	4.0	3.0	InChI=1S/C22H24O5/c1-12(2)4-5-13-6-14(10-20(26)22(13)27-3)15-7-16-8-17(23)11-19(25)21(16)18(24)9-15/h4,6,8,10-11,15,23,25-26H,5,7,9H2,1-3H3/t15-/m0/s1	TXFYGVSFMUHNGL-HNNXBMFYSA-N	CC(=CCc1cc(cc(c1OC)O)[C@H]1Cc2cc(cc(c2C(=O)C1)O)O)C
NPC10097	Biflorin	5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	CHEMBL463312	441959	354.1	-1.988	-0.479	-0.301	9.0	6.0	160.82	2.0	3.0	InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1	XTZWWMZDVUKEDJ-SPEJKDPOSA-N	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C
NPC100971	Glycitein	7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one	CHEMBL513024	5317750	284.07	-3.577	2.593	2.652	5.0	2.0	79.9	2.0	3.0	InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3	DXYUAIFZCFRPTH-UHFFFAOYSA-N	COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O
NPC100973	JHZXMTZJWGLQRP-PMZAMSJHSA-N	n.a.	n.a.	5319243	280.08	-0.236	-1.582	-1.795	9.0	4.0	142.75	6.0	1.0	InChI=1S/C10H16O9/c1-17-10-9(16)8(15)7(14)4(19-10)3-18-6(13)2-5(11)12/h4,7-10,14-16H,2-3H2,1H3,(H,11,12)/p-1/t4-,7-,8+,9-,10-/m1/s1	JHZXMTZJWGLQRP-PMZAMSJHSA-N	CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)[O-])O1)O)O)O
NPC100980	Phenol	phenol	CHEMBL14060	996;20488062	94.04	-0.079	1.337	1.447	1.0	1.0	20.23	0.0	1.0	InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	Oc1ccccc1
NPC100986	[(9R,10R)-8,8-Dimethyl-10-(3-Methylbut-2-Enoyloxy)-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate	[(9R,10R)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate	CHEMBL1345092	15945070	426.17	-3.982	2.908	4.199	7.0	0.0	92.04	6.0	3.0	InChI=1S/C24H26O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-12,21-22H,1-6H3/b14-7-/t21-,22-/m1/s1	WKQRMUACBRBLQV-IULGZIFLSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@@H](c2c(ccc3ccc(=O)oc23)OC1(C)C)OC(=O)C=C(C)C
NPC100997	5-Methylhexan-2-One	5-methylhexan-2-one	CHEMBL45354	8034	114.1	-1.575	2.202	1.773	1.0	0.0	17.07	3.0	0.0	InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3	FFWSICBKRCICMR-UHFFFAOYSA-N	CC(CCC(=O)C)C
NPC100998	Leucosceptoside A	[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL450121	10394343	638.22	-2.578	0.009	0.964	15.0	8.0	234.29	12.0	4.0	InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1	ZMYQRHSOVRDQDL-CPPDSBOHSA-N	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
NPC101	MDUBPQGQPBQGGN-UHFFFAOYSA-N	n.a.	n.a.	168034	88.05	0.527	1.657	0.726	2.0	1.0	37.3	1.0	0.0	InChI=1S/C4H8O2.H3N/c1-3(2)4(5)6;/h3H,1-2H3,(H,5,6);1H3	MDUBPQGQPBQGGN-UHFFFAOYSA-N	CC(C)C(=O)O.N
NPC101001	BAEYWOSUJSUYFI-CQSZACIVSA-N	n.a.	n.a.	134715142	356.13	-3.628	2.579	4.084	6.0	4.0	107.22	3.0	3.0	InChI=1S/C20H20O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-8,14,21-24H,4,9H2,1-2H3/t14-/m1/s1	BAEYWOSUJSUYFI-CQSZACIVSA-N	CC(=CCc1c(ccc([C@H]2COc3cc(cc(c3C2=O)O)O)c1O)O)C
NPC101018	PBDZWPWWXYHYII-PRNVEUERSA-N	n.a.	CHEMBL3754295	50905843	308.16	-2.95	2.081	1.999	5.0	2.0	75.99	1.0	4.0	InChI=1S/C17H24O5/c1-15(2,19)10-4-5-16(3)11(10)6-9-13(22-16)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1	PBDZWPWWXYHYII-PRNVEUERSA-N	CC(C)([C@@H]1CC[C@]2(C)[C@H]1CC1=C([C@@H]3C[C@@](CO3)(C1=O)O)O2)O
NPC101020	UEIZIIBKVWSXIK-FOIQADDNSA-N	n.a.	n.a.	n.a.	362.17	-2.999	2.775	2.585	6.0	3.0	88.38	8.0	2.0	InChI=1S/C20H26O6/c1-5-26-20(2,14-7-9-17(23)19(11-14)25-4)15(12-21)13-6-8-16(22)18(10-13)24-3/h6-11,15,21-23H,5,12H2,1-4H3/t15-,20-/m1/s1	UEIZIIBKVWSXIK-FOIQADDNSA-N	CCO[C@](C)(c1ccc(c(c1)OC)O)[C@H](CO)c1ccc(c(c1)OC)O
NPC101029	OLWDPWSUWDYGEY-WZAYAOTKSA-N	n.a.	n.a.	101784738	642.29	-3.101	0.406	1.496	14.0	8.0	225.06	11.0	4.0	InChI=1S/C31H46O14/c1-16-11-20(12-29(3,4)31(16,40)10-9-17(2)33)43-27-24(23(36)22(35)21(13-32)44-27)45-28-25(37)30(39,15-42-28)14-41-26(38)18-5-7-19(34)8-6-18/h5-10,16-17,20-25,27-28,32-37,39-40H,11-15H2,1-4H3/b10-9+/t16-,17-,20+,21-,22-,23+,24-,25+,27-,28+,30-,31-/m1/s1	OLWDPWSUWDYGEY-WZAYAOTKSA-N	C[C@@H]1C[C@@H](CC(C)(C)[C@]1(/C=C/[C@@H](C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@](COC(=O)c2ccc(cc2)O)(CO1)O)O
NPC101035	ZCQHIVUOFDKQRZ-KTQYOKFHSA-N	n.a.	n.a.	n.a.	408.25	-3.681	2.718	3.386	6.0	1.0	82.06	6.0	1.0	InChI=1S/C23H36O6/c1-16(2)17-9-11-18(21(25)27-4)8-7-15-23(3,29-6)20(24)14-13-19(12-10-17)22(26)28-5/h8,10,12,16,20,24H,7,9,11,13-15H2,1-6H3/b17-10-,18-8-,19-12+/t20-,23+/m0/s1	ZCQHIVUOFDKQRZ-KTQYOKFHSA-N	CC(C)/C/1=C\C=C(/CC[C@@H]([C@@](C)(CC/C=C(/CC1)\C(=O)OC)OC)O)\C(=O)OC
NPC101039	FMOZOFOCONBPNY-LJSAUVTESA-N	n.a.	n.a.	n.a.	350.28	-4.478	4.026	4.546	3.0	1.0	38.69	7.0	2.0	InChI=1S/C14H24/c1-6-11-9-12-8-7-10(2)14(11,5)13(12,3)4/h6,10,12H,7-9H2,1-5H3/b11-6-/t10-,12-,14+/m1/s1	FMOZOFOCONBPNY-LJSAUVTESA-N	C/C=C\1/C[C@H]2CC[C@@H](C)[C@]1(C)C2(C)C
NPC101042	GPLGAQQQNWMVMM-JLGZHIAASA-N	n.a.	n.a.	12303833	356.32	-4.682	4.2	4.926	2.0	0.0	6.48	1.0	5.0	InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18+,19+,20+,21-,22-,23-,24-/m0/s1	GPLGAQQQNWMVMM-JLGZHIAASA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
NPC101043	Staminol D	[(2S,3S,4R,4aS,4bR,8aR,10R,10aR)-6,10-diacetyloxy-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl] benzoate	CHEMBL445435	11455867	568.23	-4.51	2.022	3.098	10.0	2.0	153.5	8.0	4.0	InChI=1S/C31H36O10/c1-8-19-23(41-26(35)18-12-10-9-11-13-18)24-29(6)15-20(39-16(2)32)25(34)28(4,5)21(29)14-22(40-17(3)33)31(24,38)27(36)30(19,7)37/h8-13,15,19,21-24,37-38H,1,14H2,2-7H3/t19-,21-,22+,23+,24+,29-,30-,31-/m0/s1	XBLOXIMBZRFVEK-KPKFSDCZSA-N	C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C(=O)[C@@]1(C)O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C
NPC101044	MOCOVNGOINOTNW-UHFFFAOYSA-N	n.a.	n.a.	n.a.	424.14	-2.913	-0.087	-0.226	10.0	4.0	163.12	0.0	6.0	InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3	MOCOVNGOINOTNW-UHFFFAOYSA-N	CC1=CC(=O)C(C2(C)C1CC1C34COC(C23)(C(C2(CO2)C4(C(C(=O)O1)O)O)O)O)O
NPC101045	OAOHWIZVTUTTNU-IMUKJHFISA-N	n.a.	n.a.	n.a.	934.53	-4.777	3.689	5.009	16.0	6.0	245.04	15.0	7.0	InChI=1S/C50H78O16/c1-10-12-22-61-40(57)36-32(53)31(52)35(56)42(64-36)66-38-34(55)33(54)37(41(58)62-23-13-11-2)65-43(38)63-30-15-16-48(7)29(45(30,3)4)14-17-50(9)39(48)28(51)24-26-27-25-47(6,44(59)60)19-18-46(27,5)20-21-49(26,50)8/h24,27,29-39,42-43,52-56H,10-23,25H2,1-9H3,(H,59,60)/t27-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,42+,43-,46+,47-,48+,49-,50-/m0/s1	OAOHWIZVTUTTNU-IMUKJHFISA-N	CCCCOC(=O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H]([C@H](C(=O)OCCCC)O[C@@H]1O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@]32C)C(=O)O)C1(C)C)O)O)O)O)O
NPC101051	Swertiamarin	(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one	CHEMBL456138	442435	374.12	-2.013	-0.771	-0.589	10.0	5.0	155.14	4.0	3.0	InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1	HEYZWPRKKUGDCR-QBXMEVCASA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCC[C@@]12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC101078	IMCKMHHQCQXGSC-UHFFFAOYSA-N	n.a.	n.a.	5315798	732.77	-9.033	5.964	20.155	2.0	0.0	26.3	48.0	0.0	InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3	IMCKMHHQCQXGSC-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
NPC101079	MTFUIXBAXHURMH-YUMQZZPRSA-N	n.a.	n.a.	54090099	292.11	-1.61	-0.137	-2.281	7.0	5.0	129.72	11.0	0.0	InChI=1S/C11H20N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1	MTFUIXBAXHURMH-YUMQZZPRSA-N	CCCSC[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O
NPC10108	KXZSWFXOEVKIOH-SDYBPNCKSA-N	n.a.	n.a.	24883683	634.5	-7.404	6.019	8.359	4.0	1.0	55.76	6.0	8.0	InChI=1S/C42H66O4/c1-26(44)45-36-15-18-40(7)33(38(36,4)5)14-20-42-22-28(10-12-35(40)42)30(24-42)46-31(25-43)29-23-41-19-13-32-37(2,3)16-8-17-39(32,6)34(41)11-9-27(29)21-41/h23,27-28,30-36,43H,8-22,24-25H2,1-7H3/t27?,28?,30?,31-,32+,33+,34?,35?,36+,39+,40+,41?,42?/m0/s1	KXZSWFXOEVKIOH-SDYBPNCKSA-N	CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CCC34CC(CCC24)C(C3)O[C@@H](CO)C2=CC34CC[C@@H]5C(C)(C)CCC[C@@]5(C)C4CCC2C3)C1(C)C
NPC101098	ZROGCCBNZBKLEL-XEXNSLJOSA-N	n.a.	n.a.	10114809	450.12	-4.034	0.371	0.894	11.0	7.0	186.37	3.0	4.0	InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1	ZROGCCBNZBKLEL-XEXNSLJOSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1C(=O)c2c(cc(cc2O[C@H]1c1ccc(c(c1)O)O)O)O)O)O)O
NPC101100	DADCTORALTXQBZ-KIVYAYRESA-N	n.a.	n.a.	16203400	1550.74	-2.19	0.583	-0.688	37.0	23.0	594.51	27.0	11.0	InChI=1S/C70H118O37/c1-25(27(3)23-94-67-60(50(86)45(81)40(103-67)24-95-62-53(89)46(82)41(77)34(17-71)97-62)106-65-56(92)51(87)58(38(21-75)101-65)104-63-54(90)47(83)42(78)35(18-72)98-63)6-7-26(2)31-10-11-32-30-9-8-28-16-29(12-14-69(28,4)33(30)13-15-70(31,32)5)96-68-61(49(85)44(80)37(20-74)100-68)107-66-57(93)52(88)59(39(22-76)102-66)105-64-55(91)48(84)43(79)36(19-73)99-64/h8,25-27,29-68,71-93H,6-7,9-24H2,1-5H3/t25-,26-,27-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67-,68-,69+,70-/m1/s1	DADCTORALTXQBZ-KIVYAYRESA-N	C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC101107	Artonin A	n.a.	CHEMBL516550	14557102	502.2	-1.782	4.401	7.799	7.0	3.0	109.36	2.0	6.0	InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3	CYONWSIQFYQFOS-UHFFFAOYSA-N	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3c(O)cc(c4c3C(Cc1c2=O)C(O4)(C)C)O)O)C
NPC101108	QUIUAWAJVAZIOJ-VBFXMVOKSA-N	n.a.	n.a.	101355661	752.25	-4.065	0.15	1.166	18.0	5.0	272.09	13.0	6.0	InChI=1S/C35H44O18/c1-15(36)49-14-31-20(10-22(40)47-7)29(5)13-32(31,43)34(45,27(29)51-17(3)38)28(52-18(4)39)33(44)21-11-23(41)53-25(19-8-9-48-12-19)30(21,6)24(42)26(35(31,33)46)50-16(2)37/h8-9,12,20-21,24-28,42-46H,10-11,13-14H2,1-7H3/t20-,21?,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+/m0/s1	QUIUAWAJVAZIOJ-VBFXMVOKSA-N	CC(=O)OC[C@@]12[C@@H](CC(=O)OC)[C@@]3(C)C[C@@]1([C@@]([C@@H]3OC(=O)C)([C@H]([C@@]1(C3CC(=O)O[C@H](c4ccoc4)[C@]3(C)[C@@H]([C@H]([C@@]21O)OC(=O)C)O)O)OC(=O)C)O)O
NPC101116	8-O-Beta-D-Glucopyranosyl-Aloe-Emodin	1-hydroxy-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione	CHEMBL454428	5317644	432.11	-4.106	0.154	1.132	10.0	7.0	177.14	4.0	4.0	InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1	KIZBWUUJNJEYCM-JNHRPPPUSA-N	c1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)c1c(cc(cc1O)CO)C2=O
NPC101118	HOEACCWXJIUNFZ-PJDTTXJDSA-N	n.a.	n.a.	12096379	704.41	-4.417	3.761	4.095	11.0	3.0	158.05	8.0	7.0	InChI=1S/C39H60O11/c1-19-16-23(32(35(6,7)45)48-21(3)41)49-29-27(19)36(8)14-15-39-18-38(39)13-12-26(50-33-30(47-20(2)40)28(43)22(42)17-46-33)34(4,5)24(38)10-11-25(39)37(36,9)31(29)44/h19,22-30,32-33,42-43,45H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-,30-,32+,33+,36-,37-,38-,39+/m1/s1	HOEACCWXJIUNFZ-PJDTTXJDSA-N	C[C@@H]1C[C@H]([C@@H](C(C)(C)O)OC(=O)C)O[C@@H]2[C@H]1[C@@]1(C)CC[C@]34C[C@]54CC[C@@H](C(C)(C)[C@@H]5CC[C@H]3[C@]1(C)C2=O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)OC(=O)C
NPC101119	ICLPNZMYHDVKKI-UHFFFAOYSA-N	n.a.	n.a.	19793	236.16	-6.137	4.732	5.234	0.0	0.0	0.0	1.0	3.0	InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3	ICLPNZMYHDVKKI-UHFFFAOYSA-N	CC1(C)CC(C)(c2ccccc2)c2ccccc12
NPC101122	WCABIRIFXVXGQH-UHFFFAOYSA-N	n.a.	n.a.	20660	933.49	-1.193	0.248	0.143	24.0	12.0	374.59	29.0	1.0	InChI=1S/C17H28/c1-3-5-8-12-16(13-9-6-4-2)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3	WCABIRIFXVXGQH-UHFFFAOYSA-N	CCCCCC(CCCCC)c1ccccc1
NPC101138	Ludongnin G	n.a.	CHEMBL511568	11417148	362.21	-4.56	3.103	2.919	5.0	0.0	61.83	1.0	5.0	InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13+,14-,15+,17+,19-,20+,21-/m0/s1	YPVJSAYFTDREBJ-KAQOAFHOSA-N	C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5(C)CO[C@H]([C@@H]45)OC)COC(=O)[C@]3(C2)C1=O
NPC101139	(2R,3R,4S)-2-(((R)-2-Hydroxy-1-Phenylethylamino)Methyl)Pyrrolidine-3,4-Diol	(2R,3R,4S)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol	CHEMBL425723	11425273	252.15	-0.433	0.081	-1.692	5.0	5.0	84.75	5.0	2.0	InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1	OGMKEJTXCCFISS-MROQNXINSA-N	OC[C@@H](c1ccccc1)NC[C@H]1NC[C@@H]([C@@H]1O)O
NPC101147	2-Ethylhex-2-Enal	2-ethylhex-2-enal	CHEMBL3181995	12582	126.1	-2.245	2.648	2.769	1.0	0.0	17.07	4.0	0.0	InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3	PYLMCYQHBRSDND-UHFFFAOYSA-N	CCCC=C(C=O)CC
NPC101175	DMLNDBOUFBIGIL-YDIDKTJNSA-N	n.a.	n.a.	n.a.	413.33	-4.584	4.225	5.178	3.0	3.0	52.49	2.0	5.0	InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)27(4)23-9-8-22-20(21(23)14-25(27)30)7-6-18-13-19(29)11-12-26(18,22)3/h6,9,16-17,19-22,24-25,28-30H,5,7-8,10-15H2,1-4H3/t16-,17+,19+,20-,21-,22-,24-,25-,26+,27+/m0/s1	DMLNDBOUFBIGIL-YDIDKTJNSA-N	C[C@H]1CC[C@@H]([C@@H](C)[C@]2(C)C3=CC[C@H]4[C@@H](CC=C5C[C@@H](CC[C@@]45C)O)[C@@H]3C[C@@H]2O)NC1
NPC101191	YFWMSXQNCPRTKO-ZUGPOPFOSA-N	n.a.	CHEMBL3397954	n.a.	446.08	-4.107	0.509	1.506	11.0	6.0	187.12	4.0	4.0	InChI=1S/C21H18O11/c22-9-6-11(24)17(31-21-16(27)14(25)15(26)19(32-21)20(28)29)18-13(9)10(23)7-12(30-18)8-4-2-1-3-5-8/h1-7,14-16,19,21-22,24-27H,(H,28,29)/t14-,15-,16+,19-,21+/m0/s1	YFWMSXQNCPRTKO-ZUGPOPFOSA-N	c1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O
NPC101218	PAEBOQPQAZCVKP-TVYJJVMUSA-N	n.a.	n.a.	101690814	822.48	-4.729	2.575	2.934	14.0	7.0	214.06	8.0	8.0	InChI=1S/C44H70O14/c1-22-30(49)35(58-36-32(51)31(50)34(55-23(2)47)24(19-45)56-36)33(52)37(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1	PAEBOQPQAZCVKP-TVYJJVMUSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@]24[C@@H]5CC(C)(C)CC[C@]5(CO4)[C@H](C[C@@]32C)O)[C@]1(C)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)C)O)O)O
NPC101219	MVLVMROFTAUDAG-UHFFFAOYSA-N	n.a.	n.a.	8122	312.3	-6.953	4.5	8.286	2.0	0.0	26.3	18.0	0.0	InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3	MVLVMROFTAUDAG-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC(=O)OCC
NPC101233	Excisanin A	n.a.	CHEMBL480677	11772488	350.21	-2.829	0.976	1.095	5.0	4.0	97.99	0.0	4.0	InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1	NFENNPKUXFGPST-WEMBNSTNSA-N	O[C@H]1C[C@H]2[C@]3(C)[C@@H](O)CCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C
NPC101237	VBQJWOFQCTULPN-CFZPAZQDSA-N	n.a.	n.a.	n.a.	506.33	-4.686	3.688	4.558	7.0	3.0	90.54	10.0	4.0	InChI=1S/C30H42N4O3/c1-19(31-7)25(35)33-24(28(2,3)4)27(37)34-18-17-29(5)16-15-23(30(29,34)6)32-26(36)22-14-10-12-20-11-8-9-13-21(20)22/h8-14,19,23-24,31H,15-18H2,1-7H3,(H,32,36)(H,33,35)/p+1/t19-,23-,24+,29+,30+/m0/s1	VBQJWOFQCTULPN-CFZPAZQDSA-N	C[C@@H](C(=N[C@H](C(=O)N1CC[C@@]2(C)CC[C@@H]([C@@]12C)N=C(c1cccc2ccccc12)O)C(C)(C)C)O)[NH2+]C
NPC101239	JXHMLQCAKTYFAJ-HOCBNCMJSA-N	n.a.	n.a.	n.a.	1266.59	-2.269	0.351	-0.418	29.0	17.0	470.35	15.0	10.0	InChI=1S/C59H94O29/c1-22-32(65)37(70)44(85-48-42(75)39(72)43(23(2)81-48)84-47-40(73)33(66)27(64)20-79-47)50(80-22)88-53(78)58-13-12-54(3,4)16-25(58)24-8-9-30-55(5)17-26(63)46(57(7,52(76)77)31(55)10-11-56(30,6)59(24,21-62)15-14-58)87-51-45(38(71)35(68)29(19-61)83-51)86-49-41(74)36(69)34(67)28(18-60)82-49/h8,22-23,25-51,60-75H,9-21H2,1-7H3,(H,76,77)/t22-,23+,25+,26+,27-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,55-,56-,57+,58+,59+/m1/s1	JXHMLQCAKTYFAJ-HOCBNCMJSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O
NPC101241	NDWGRONXKHTPNQ-VCSIHVNPSA-N	n.a.	n.a.	15839579	508.3	-2.704	0.036	0.975	8.0	7.0	158.68	5.0	4.0	InChI=1S/C28H44O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,15,18-23,30-36H,1,7-10,12-13H2,2-6H3/t15-,18+,19-,20+,21-,22+,23+,25-,26+,27+,28+/m0/s1	NDWGRONXKHTPNQ-VCSIHVNPSA-N	C=C(C[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3[C@@H](C[C@]12C)O)O)O)O)O)O)C(C)(C)O
NPC101245	ZAEFHXWWOCVZKR-UHFFFAOYSA-N	n.a.	n.a.	20063091	440.37	-6.248	5.343	6.88	2.0	1.0	37.3	0.0	5.0	InChI=1S/C9H8O3/c1-7-4-2-3-5-8(7)9(11)12-6-10/h2-6H,1H3	ZAEFHXWWOCVZKR-UHFFFAOYSA-N	Cc1ccccc1C(=O)OC=O
NPC101251	NULTZDVVDLXXAM-BJIWRROBSA-N	n.a.	n.a.	n.a.	324.14	-3.465	3.106	3.555	4.0	2.0	66.76	4.0	3.0	InChI=1S/C15H20O10/c1-22-13-7(17)3-6(14(21)23-2)4-8(13)24-15-12(20)11(19)10(18)9(5-16)25-15/h3-4,9-12,15-20H,5H2,1-2H3/t9-,10-,11+,12-,15-/m1/s1	NULTZDVVDLXXAM-BJIWRROBSA-N	COc1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)O
NPC101254	TZWQPPFRZCEUCT-LOYHVIPDSA-N	n.a.	n.a.	10434712	466.31	-3.864	4.238	7.728	4.0	4.0	80.92	3.0	4.0	InChI=1S/C30H42O4/c1-17-15-19(29(7)13-9-11-27(29,3)4)23(31)25(33)21(17)22-18(2)16-20(24(32)26(22)34)30(8)14-10-12-28(30,5)6/h15-16,31-34H,9-14H2,1-8H3/t29-,30-/m1/s1	TZWQPPFRZCEUCT-LOYHVIPDSA-N	Cc1cc(c(c(c1c1c(C)cc(c(c1O)O)[C@@]1(C)CCCC1(C)C)O)O)[C@@]1(C)CCCC1(C)C
NPC101261	HYGQABJPKDJZNQ-DWXMRTLXSA-N	n.a.	n.a.	46193473	424.25	-3.153	1.636	2.267	7.0	2.0	105.59	5.0	2.0	InChI=1S/C23H36O7/c1-15(20(25)28-6)17-8-13-22(4,27)18(29-16(2)24)9-12-21(3,26)10-7-11-23(5)19(14-17)30-23/h7,10,17-19,26-27H,1,8-9,11-14H2,2-6H3/b10-7+/t17-,18-,19+,21-,22-,23+/m1/s1	HYGQABJPKDJZNQ-DWXMRTLXSA-N	C=C([C@@H]1CC[C@](C)([C@@H](CC[C@@](C)(/C=C/C[C@@]2(C)[C@H](C1)O2)O)OC(=O)C)O)C(=O)OC
NPC101278	WCMSFBRREKZZFL-UHFFFAOYSA-N	n.a.	n.a.	13043	158.11	-4.522	3.752	4.282	0.0	0.0	0.0	1.0	2.0	InChI=1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2	WCMSFBRREKZZFL-UHFFFAOYSA-N	c1ccc(cc1)C1=CCCCC1
NPC101285	NVEQFIOZRFFVFW-GUIRCDHDSA-N	n.a.	CHEMBL399036	1742211	220.18	-5.072	4.178	4.453	1.0	0.0	12.53	0.0	3.0	InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1	NVEQFIOZRFFVFW-GUIRCDHDSA-N	C=C1CC[C@@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C
NPC101289	UDQXLNRIDGDFAR-ZJUUUORDSA-N	n.a.	n.a.	21604552	154.14	-2.67	3.116	3.46	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h4,7,9-11H,5-6H2,1-3H3/t9-,10+/m1/s1	UDQXLNRIDGDFAR-ZJUUUORDSA-N	CC(C)[C@H]1CC=C(C)C[C@@H]1O
NPC101294	Trimethylapigenin	5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one	CHEMBL1087720	79730	312.1	-5.651	3.115	3.914	5.0	0.0	57.9	4.0	3.0	InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3	ZXJJBDHPUHUUHD-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2OC)OC
NPC101307	(1R,2R,4As,8As)-1-[(3S)-3-Hydroxy-3-Methylpent-4-Enyl]-2,5,5,8A-Tetramethyl-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-2-Ol	(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol	CHEMBL464176	7093249	308.27	-4.54	3.988	4.516	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1	XVULBTBTFGYVRC-GRLGQGAKSA-N	C=C[C@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C
NPC101312	Tecleaverdoornine	n.a.	CHEMBL572482	152710	327.11	-3.93	3.705	4.981	6.0	1.0	73.95	3.0	4.0	InChI=1S/C18H17NO5/c1-9(2)4-5-10-12-13(14(20)17-16(10)23-8-24-17)19-18-11(6-7-22-18)15(12)21-3/h4,6-7,20H,5,8H2,1-3H3	DVYGQAMJPXHFED-UHFFFAOYSA-N	COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O
NPC101318	WIOBOUWMWWLZKG-QBZJCNLTSA-N	n.a.	n.a.	46173994	590.42	-4.469	4.44	4.856	7.0	5.0	119.61	7.0	5.0	InChI=1S/C21H34O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,12,14-16,22-27H,5-11H2,1-3H3/t12-,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1	WIOBOUWMWWLZKG-QBZJCNLTSA-N	C[C@@H]([C@@]1(CC[C@]2([C@]1(C)[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](CC3=CC[C@@]21O)O)O)O)O)O
NPC101324	SSIRGMIVWUBXFB-FVAJSQOJSA-N	n.a.	n.a.	n.a.	782.06	-6.211	-0.44	-0.062	22.0	12.0	382.08	0.0	8.0	InChI=1S/C34H22O22/c35-7-2-5-10(19(39)18(7)38)11-15-13-12-14(32(49)55-29(13)24(44)21(11)41)9(20(40)23(43)28(12)56-33(15)50)4-1-6(17(37)22(42)16(4)36)31(48)54-27-8(3-52-30(5)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34+/m1/s1	SSIRGMIVWUBXFB-FVAJSQOJSA-N	c1c2-c3c4c5c6c(c(-c7c(cc(c(c7O)O)O)C(=O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O)O7)O)O)OC(=O)c1c(c(c2O)O)O)c(c(c6oc4=O)O)O)c(=O)oc5c(c3O)O
NPC101330	NKPVHABUNKIXAV-ZJTAJZJASA-N	n.a.	n.a.	n.a.	360.16	-3.08	2.812	2.405	6.0	2.0	89.13	8.0	2.0	InChI=1S/C20H24O6/c1-12(2)17(26-23)10-15(21)13(3)8-9-24-18-11-19(22)25-16-7-5-6-14(4)20(16)18/h5-8,11,15,17,21,23H,1,9-10H2,2-4H3/b13-8+/t15-,17-/m0/s1	NKPVHABUNKIXAV-ZJTAJZJASA-N	C=C(C)[C@H](C[C@@H](/C(=C/COc1cc(=O)oc2cccc(C)c12)/C)O)OO
NPC101331	AQKQFWHADWQRGC-YRYTXJGESA-N	n.a.	n.a.	n.a.	453.27	-3.783	1.641	0.536	8.0	4.0	111.85	5.0	6.0	InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)32-4)24(29,20(23)25)19(27)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24+/m1/s1	AQKQFWHADWQRGC-YRYTXJGESA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)([C@]([C@H]([C@H]23)O)([C@@H]14)O)O)OC)O)COC
NPC10134	DZMYOBBWRZTUTA-UUOPEYFDSA-N	n.a.	n.a.	n.a.	414.15	-2.019	-0.127	-0.268	10.0	6.0	158.3	6.0	3.0	InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,11-25H,1,7-8H2/t11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1	DZMYOBBWRZTUTA-UUOPEYFDSA-N	C=Cc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O
NPC101342	MQTGQGFLTYWGDL-HMAXOINASA-N	n.a.	n.a.	15694364	536.23	-3.656	1.324	1.543	11.0	4.0	165.12	6.0	5.0	InChI=1S/C27H36O11/c1-26-6-4-15-24(33)37-17(13-5-7-35-12-13)10-27(15,2)19(26)9-14(8-16(26)23(32)34-3)36-25-22(31)21(30)20(29)18(11-28)38-25/h5,7-8,12,14-15,17-22,25,28-31H,4,6,9-11H2,1-3H3/t14-,15+,17-,18+,19+,20+,21-,22+,25+,26-,27+/m0/s1	MQTGQGFLTYWGDL-HMAXOINASA-N	C[C@]12CC[C@@H]3C(=O)O[C@@H](C[C@@]3(C)[C@@H]2C[C@H](C=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c1ccoc1
NPC101350	Trigonostemine B	(6-methoxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone	CHEMBL1957109	57345602	371.13	-6.421	3.647	4.323	6.0	2.0	80.0	4.0	5.0	InChI=1S/C22H17N3O3/c1-27-12-4-6-15-17(11-24-18(15)9-12)22(26)21-20-16(7-8-23-21)14-5-3-13(28-2)10-19(14)25-20/h3-11,24-25H,1-2H3	WPMVYZFRMATFJA-UHFFFAOYSA-N	COc1ccc2c(c[nH]c2c1)C(=O)c1c2c(ccn1)c1ccc(cc1[nH]2)OC
NPC101352	VWYQWWYODNKZAS-ZAUDRUAFSA-N	n.a.	n.a.	5316859	465.31	-2.665	1.993	1.55	7.0	1.0	69.62	7.0	6.0	InChI=1S/C26H43NO6/c1-7-27-12-24(13-29-2)9-8-17(31-4)26-15-10-14-16(30-3)11-25(28,18(15)20(14)32-5)19(23(26)27)21(33-6)22(24)26/h14-23,28H,7-13H2,1-6H3/t14?,15?,16-,17?,18?,19+,20+,21-,22?,23?,24-,25+,26?/m0/s1	VWYQWWYODNKZAS-ZAUDRUAFSA-N	CCN1C[C@@]2(CCC(C34C5CC6[C@H](C[C@@](C5[C@@H]6OC)([C@H]([C@@H](C23)OC)C14)O)OC)OC)COC
NPC101354	UFSWWJKVZPNKPQ-UHFFFAOYSA-N	n.a.	n.a.	53630653	440.16	-4.589	4.123	6.006	5.0	3.0	79.15	0.0	6.0	InChI=1S/C4H8S/c1-3-4-5-2/h1-4H2	UFSWWJKVZPNKPQ-UHFFFAOYSA-N	[CH2-]CCS[CH2+]
NPC10136	HINUXGZHCXYZMB-BFMCRFQNSA-N	n.a.	n.a.	n.a.	318.22	-3.58	1.953	2.595	3.0	2.0	57.53	2.0	3.0	InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/t11-,13-,15+,16+,22-,27-,28-/m1/s1	HINUXGZHCXYZMB-BFMCRFQNSA-N	CC[C@]1(C[C@@H](c2c(c(c3c(C(=O)c4c(cccc4O)C3=O)c2O)O)[C@H]1O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)N(C)C)O
NPC101366	2'-O-Methylabronisoflavone	5,7-dihydroxy-3-(2-methoxyphenyl)-6-methylchromen-4-one	CHEMBL496643	5482494	298.08	-3.346	2.59	3.24	5.0	2.0	79.9	2.0	3.0	InChI=1S/C17H14O5/c1-9-12(18)7-14-15(16(9)19)17(20)11(8-22-14)10-5-3-4-6-13(10)21-2/h3-8,18-19H,1-2H3	MNTFQBBYPKFUJE-UHFFFAOYSA-N	Cc1c(cc2c(c1O)c(=O)c(co2)c1ccccc1OC)O
NPC101368	PNFBXEKHLUDPIM-QMMMGPOBSA-N	n.a.	n.a.	442315	235.12	-1.916	1.605	1.915	4.0	0.0	30.93	1.0	3.0	InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/p+1/t8-/m0/s1	PNFBXEKHLUDPIM-QMMMGPOBSA-N	C[C@H]1c2c(CC[NH+]1C)cc(c1c2OCO1)OC
NPC101374	OPQCAZJRIRHZQK-UHFFFAOYSA-N	n.a.	n.a.	85794676	150.1	-2.633	2.673	2.782	1.0	0.0	17.07	0.0	1.0	InChI=1S/C10H14O/c1-8-6-4-5-7-10(2,3)9(8)11/h4-6H,7H2,1-3H3	OPQCAZJRIRHZQK-UHFFFAOYSA-N	CC1=CC=CCC(C)(C)C1=O
NPC101376	Lespecyrtin E7	n.a.	CHEMBL550232	25208433	370.14	-4.441	3.029	4.02	6.0	2.0	77.38	1.0	5.0	InChI=1S/C21H22O6/c1-21(2)19(23)5-10-4-12-16(8-15(10)27-21)25-9-13-11-6-18(24-3)14(22)7-17(11)26-20(12)13/h4,6-8,13,19-20,22-23H,5,9H2,1-3H3/t13-,19+,20-/m0/s1	SEIHXYPYVZURAM-SVIJTADQSA-N	COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1cc1c(c2)OC([C@@H](C1)O)(C)C
NPC101378	IRRHFODGOMSPEE-QVOHAWANSA-N	n.a.	n.a.	n.a.	415.35	-5.517	4.417	5.313	3.0	3.0	52.49	2.0	5.0	InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22+,23+,24-,25+,26+,27+/m1/s1	IRRHFODGOMSPEE-QVOHAWANSA-N	C[C@@H]1CC[C@@H]([C@@H](C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)O)O)NC1
NPC101387	ZJPSMWUOOWJQFT-ODNTZTBYSA-N	n.a.	n.a.	11968572	738.46	-4.439	3.651	2.925	12.0	7.0	195.6	10.0	6.0	InChI=1S/C40H66O12/c1-21(2)8-7-9-24(43)22-12-15-38(5)23(22)10-11-28-39(38,6)16-13-27-37(3,4)29(14-17-40(27,28)20-42)51-36-34(30(45)25(44)19-49-36)52-35-33(48)32(47)31(46)26(18-41)50-35/h8,20,22-36,41,43-48H,7,9-19H2,1-6H3/t22?,23?,24?,25-,26-,27?,28?,29?,30+,31-,32+,33-,34-,35+,36+,38?,39?,40?/m1/s1	ZJPSMWUOOWJQFT-ODNTZTBYSA-N	CC(=CCCC(C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C(CCC12C=O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C
NPC101399	"3-O-Alpha-L-(2\\"",3\\""-Di-E-P-Coumaroyl)Rhamnoside"	[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL1075910	6451113	724.18	-4.272	2.97	4.795	14.0	6.0	222.65	11.0	6.0	InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+/t20-,33-,36+,38+,39-/m0/s1	HKZIBACORRUGAC-FIFPDCARSA-N	Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
NPC101401	OMQCWEJQYPUGJG-XZHGEWTNSA-N	n.a.	n.a.	10042510	334.18	-3.379	0.522	0.822	5.0	3.0	94.83	0.0	4.0	InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10?,12-,14+,15-,17+,18+,19+/m0/s1	OMQCWEJQYPUGJG-XZHGEWTNSA-N	C[C@@]12C[C@@H]([C@@H](C[C@H]2C(=O)C=C2C1CC[C@]1(C)C(=O)CC[C@@]21O)O)O
NPC101404	DHJXZSFKLJCHLH-DOAVBYFASA-N	n.a.	n.a.	42616714	603.3	-4.116	1.395	1.475	11.0	4.0	147.38	9.0	7.0	InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17?,18-,19-,20?,21-,22?,23?,24+,25+,26?,27+,29+,30-,31+,32-/m1/s1	DHJXZSFKLJCHLH-DOAVBYFASA-N	CCN1C[C@]2(COC)[C@@H](C[C@H]([C@@]34C5C[C@]6(C(C5[C@@]([C@H](C(C23)OC)[C@H]14)([C@H]([C@@H]6OC)O)O)OC(=O)c1ccccc1)O)OC)O
NPC101416	UAGDSHSRQZJWSQ-UHFFFAOYSA-N	n.a.	n.a.	494180	348.16	-2.393	1.443	1.753	6.0	1.0	89.9	3.0	3.0	InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3	UAGDSHSRQZJWSQ-UHFFFAOYSA-N	C=C(C)C(=O)OC1C2C(C)C(=O)OC2C(C(C)C2C=CC(=O)C12C)O
NPC101419	MODXUQZMEBLSJD-OGYQBBOKSA-N	n.a.	n.a.	n.a.	467.29	-3.55	1.643	1.235	8.0	3.0	100.85	6.0	6.0	InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16-,17-,18+,19+,20+,21-,22+,23-,24-,25+/m1/s1	MODXUQZMEBLSJD-OGYQBBOKSA-N	CCN1C[C@@]2(CC[C@H]([C@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6O)([C@]([C@H]([C@@H]23)OC)([C@H]14)O)O)OC)OC)COC
NPC101426	XSSVMGXVGVASHY-AMWZKJLXSA-N	n.a.	n.a.	10961589	464.1	-3.302	-0.142	0.847	12.0	8.0	210.51	3.0	4.0	InChI=1S/C21H20O12/c1-6-10(23)13(26)17(30)21(31-6)33-20-12(25)9-11(24)14(27)15(28)16(29)19(9)32-18(20)7-2-4-8(22)5-3-7/h2-6,10,13,17,21-24,26-30H,1H3/t6-,10-,13+,17+,21-/m0/s1	XSSVMGXVGVASHY-AMWZKJLXSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(c(c(c(c2oc1c1ccc(cc1)O)O)O)O)O)O)O)O
NPC101428	CNLRVNKFKWLFJE-LRMKSWRHSA-N	n.a.	n.a.	n.a.	644.3	-2.596	2.909	7.045	9.0	3.0	139.59	6.0	8.0	InChI=1S/C38H44O9/c1-17(2)9-10-22-30-26(25-21(18(3)4)12-13-36(8,45-30)33(25)42)29(40)27-28(39)23-15-20-16-24-35(6,7)47-37(32(20)41,14-11-19(5)34(43)44)38(23,24)46-31(22)27/h9,11,15,20-21,24-25,33,40,42H,3,10,12-14,16H2,1-2,4-8H3,(H,43,44)/b19-11-/t20-,21+,24+,25+,33+,36+,37+,38-/m1/s1	CNLRVNKFKWLFJE-LRMKSWRHSA-N	CC(=CCc1c2c([C@@H]3[C@@H](CC[C@@](C)([C@H]3O)O2)C(=C)C)c(c2C(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)\C(=O)O)(C4=O)[C@@]35Oc12)O)C
NPC101429	WYIDBNAGSMCMET-UHFFFAOYSA-N	n.a.	n.a.	442667	254.06	-3.715	3.253	3.325	4.0	2.0	62.83	0.0	4.0	InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2	WYIDBNAGSMCMET-UHFFFAOYSA-N	c1cc2c3COc4cc(ccc4-c3oc2cc1O)O
NPC101430	QFLMUASKTWGRQE-CPKTYMGRSA-N	n.a.	n.a.	101236698	1154.27	-3.693	2.132	3.53	24.0	20.0	441.52	7.0	12.0	InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54?,55?,56?,57?/m0/s1	QFLMUASKTWGRQE-CPKTYMGRSA-N	c1cc(c(cc1C1[C@H](Cc2c(cc(c([C@@H]3c4c(cc(c([C@@H]5c6c(cc(c([C@@H]7c8c(cc(cc8OC(c8ccc(c(c8)O)O)[C@H]7O)O)O)c6OC(c6ccc(c(c6)O)O)[C@H]5O)O)O)c4OC(c4ccc(c(c4)O)O)[C@H]3O)O)O)c2O1)O)O)O)O)O
NPC101443	OCIOEDQDLZEZRK-UHFFFAOYSA-N	n.a.	n.a.	10029455	514.16	-5.052	3.797	5.354	8.0	5.0	144.52	10.0	4.0	InChI=1S/C30H26O8/c31-20-6-10-23(27(35)16-20)25(33)12-3-18-1-8-22(9-2-18)38-30-14-5-19(15-29(30)37)4-13-26(34)24-11-7-21(32)17-28(24)36/h1-2,5-11,14-17,31-32,35-37H,3-4,12-13H2	OCIOEDQDLZEZRK-UHFFFAOYSA-N	c1cc(ccc1CCC(=O)c1ccc(cc1O)O)Oc1ccc(CCC(=O)c2ccc(cc2O)O)cc1O
NPC101458	POKGESLRCWHPFR-GEWRCSBCSA-N	n.a.	n.a.	14167335	440.37	-5.406	5.493	5.882	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1	POKGESLRCWHPFR-GEWRCSBCSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C[C@H]([C@]43C)O)[C@@H]12
NPC10147	QZCJFXSHMSZCLH-QAPDQXECSA-N	n.a.	n.a.	12304884	404.13	-1.013	-0.104	0.059	11.0	4.0	161.21	5.0	3.0	InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,9+,11+,12+,13-,14+,16-,17-/m0/s1	QZCJFXSHMSZCLH-QAPDQXECSA-N	C[C@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC101471	VWUIHEHESVHLRX-FXAWDEMLSA-N	n.a.	n.a.	182295	314.19	-4.553	3.429	3.798	3.0	1.0	54.37	1.0	3.0	InChI=1S/C20H26O3/c1-11(2)12-8-13-14(9-15(12)21)20(5)7-6-18(23)19(3,4)17(20)10-16(13)22/h8-9,11,17,21H,6-7,10H2,1-5H3/t17-,20+/m0/s1	VWUIHEHESVHLRX-FXAWDEMLSA-N	CC(C)c1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2=O
NPC101472	NXDYHYDLOHUSEW-DOEZLFPLSA-N	n.a.	n.a.	5318813	510.26	-4.476	1.597	2.447	7.0	4.0	124.29	5.0	5.0	InChI=1S/C30H38O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,22-24,32,34-36H,12-18H2,1-3H3/b10-9+/t22-,23?,24+,26-,27+,28+,29-,30+/m0/s1	NXDYHYDLOHUSEW-DOEZLFPLSA-N	CC(=O)[C@@]1(CC[C@]2([C@]1(C)[C@@H](CC1[C@@]3(C)CC[C@@H](CC3=CC[C@@]21O)O)OC(=O)/C=C/c1ccccc1)O)O
NPC101475	Erythrodiol	(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol	CHEMBL400074	101761	442.38	-5.586	5.082	6.864	2.0	2.0	40.46	1.0	5.0	InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1	PSZDOEIIIJFCFE-OSQDELBUSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)CO
NPC101476	GEWDNTWNSAZUDX-XKFHPXPTSA-N	n.a.	n.a.	6432008	224.14	-3.01	1.8	2.198	3.0	0.0	43.37	6.0	1.0	InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1	GEWDNTWNSAZUDX-XKFHPXPTSA-N	CC/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC
NPC101479	VXOZCESVZIRHCJ-SSMQBEIBSA-N	n.a.	n.a.	233185	428.33	-6.08	5.019	6.199	3.0	1.0	38.69	4.0	6.0	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1	VXOZCESVZIRHCJ-SSMQBEIBSA-N	CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@]43C=C[C@]21OO4)O
NPC101488	JBKPMCOKLJUDQU-UHFFFAOYSA-N	n.a.	n.a.	5320252	410.45	-7.416	4.945	11.561	1.0	1.0	20.23	25.0	0.0	InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3	JBKPMCOKLJUDQU-UHFFFAOYSA-N	CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)O
NPC10150	Loukacinol B	n.a.	CHEMBL520763	10825510	264.14	-4.0	0.914	1.009	4.0	1.0	55.76	1.0	4.0	InChI=1S/C15H20O4/c1-9-6-15-13(3,7-10(9)17)12(2)5-4-11(18-15)14(12,8-16)19-15/h6,11,16H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m1/s1	KTGHJWMKLMSJIQ-KJWHEZOQSA-N	OC[C@@]12O[C@@]34O[C@@H]1CC[C@]2(C)[C@@]3(C)CC(=O)C(=C4)C
NPC101504	GEJWTRKISNYIIC-DMSXTEQDSA-N	n.a.	n.a.	10382111	424.17	-1.617	0.093	-0.505	9.0	5.0	145.91	3.0	4.0	InChI=1S/C20H28O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,12,14,21H,3,6-8,10-11H2,1-2,4-5H3/t14-,18-,19-,20+/m1/s1	GEJWTRKISNYIIC-DMSXTEQDSA-N	CC(C)[C@H]1CC(=O)C2=C[C@]3(C(=C)CO)[C@](C)(CC[C@]12C)CC(=O)O3
NPC101506	SIIDHCZFMSEKDS-UHFFFAOYSA-N	n.a.	n.a.	442532	149.05	-1.111	0.9	0.667	3.0	0.0	39.19	0.0	2.0	InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2	SIIDHCZFMSEKDS-UHFFFAOYSA-N	c1cncc2c1CCOC2=O
NPC101508	HSJIBYPSTQHJEF-BFVXJHJWSA-N	n.a.	n.a.	11354844	824.42	-5.202	2.839	3.596	16.0	3.0	188.52	9.0	8.0	InChI=1S/C42H64O16/c1-20-36(44)29(47-6)14-34(52-20)57-38-22(3)54-35(16-31(38)49-8)58-37-21(2)53-33(15-30(37)48-7)55-28-13-23-9-11-25-26(40(23,4)17-27(28)43)12-10-24-18-50-41(5)42(24,46)32(19-51-41)56-39(25)45/h9,18,20-22,25-38,43-44,46H,10-17,19H2,1-8H3/t20-,21-,22+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,40+,41+,42+/m1/s1	HSJIBYPSTQHJEF-BFVXJHJWSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1CC2=CC[C@@H]3[C@H](CCC4=CO[C@]5(C)[C@]4([C@@H](CO5)OC3=O)O)[C@@]2(C)C[C@H]1O)OC)O
NPC10151	QERHBVOJJKVACB-WFSGAHTASA-N	n.a.	n.a.	101826551	1196.58	-2.519	0.718	-0.692	27.0	15.0	414.21	14.0	11.0	InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1	QERHBVOJJKVACB-WFSGAHTASA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1
NPC101515	NWBWCXBPKTTZNQ-BAERZWJTSA-N	n.a.	n.a.	441743	584.31	-3.468	2.113	1.98	10.0	3.0	126.79	9.0	7.0	InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1	NWBWCXBPKTTZNQ-BAERZWJTSA-N	CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2C[C@@H](C14)[C@]1(C[C@@H]([C@H]2C[C@@H]3[C@@]1([C@H]2OC)O)OC)O)OC)OC(=O)c1ccccc1N=C(C)O
NPC101522	RHDKKTYWDZUSCS-UHFFFAOYSA-N	n.a.	n.a.	545603	268.31	-7.268	5.735	9.056	0.0	0.0	0.0	14.0	0.0	InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-16-19(4)17-14-15-18(2)3/h18-19H,5-17H2,1-4H3	RHDKKTYWDZUSCS-UHFFFAOYSA-N	CCCCCCCCCCCC(C)CCCC(C)C
NPC101535	AEEKIKNDLRNSJD-CSGHFTSRSA-N	n.a.	n.a.	101615200	346.25	-4.369	3.45	3.628	3.0	1.0	46.53	3.0	4.0	InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h16-19,23H,1,5-13H2,2-4H3/t16-,17+,18-,19+,20-,21+,22+/m1/s1	AEEKIKNDLRNSJD-CSGHFTSRSA-N	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3OC(=O)C
NPC10154	8Alpha-Hydroxylabda-13(16),14-Dien-19-Yl-(E)-Coumarate	[(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL1689215	14138895	452.29	-5.185	4.557	5.629	4.0	2.0	66.76	9.0	3.0	InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27+,28-,29+/m0/s1	LXORINFASUBZBQ-JXZRNQGZSA-N	C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C/c1ccc(cc1)O
NPC101543	Quassidine A	4,8-dimethoxy-1-[(1R,2R)-2-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)cyclobutyl]-9H-pyrido[3,4-b]indole	CHEMBL1087520	46184320	478.2	-5.768	4.062	5.555	7.0	2.0	85.05	5.0	7.0	InChI=1S/C29H26N4O3/c1-34-20-10-6-8-18-24-22(36-3)14-31-27(29(24)33-25(18)20)16-12-11-15(16)26-28-23(21(35-2)13-30-26)17-7-4-5-9-19(17)32-28/h4-10,13-16,32-33H,11-12H2,1-3H3/t15-,16-/m1/s1	MQTKEFAXTQTDJF-HZPDHXFCSA-N	COc1cccc2c1[nH]c1c2c(OC)cnc1[C@@H]1CC[C@H]1c1ncc(c2c1[nH]c1c2cccc1)OC
NPC101553	SNACZJFGFSJVFX-PKWAQLCLSA-N	n.a.	n.a.	n.a.	1032.53	-4.209	2.878	3.754	19.0	6.0	257.05	14.0	9.0	InChI=1S/C32H52N2O4/c1-19(12-31(35)37-29-13-25-21(3)15-33(7)17-27(25)23(29)5)10-9-11-20(2)32(36)38-30-14-26-22(4)16-34(8)18-28(26)24(30)6/h11-12,21-30H,9-10,13-18H2,1-8H3/b19-12+,20-11+/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+/m1/s1	SNACZJFGFSJVFX-PKWAQLCLSA-N	C/C(=C\C(=O)O[C@H]1C[C@@H]2[C@H](C)CN(C)C[C@@H]2[C@H]1C)/CC/C=C(\C)/C(=O)O[C@H]1C[C@@H]2[C@H](C)CN(C)C[C@@H]2[C@H]1C
NPC101560	QNAHWGPUJHMUSP-HQANXYBLSA-N	n.a.	n.a.	24764023	330.18	-3.984	3.036	3.386	4.0	1.0	63.6	0.0	3.0	InChI=1S/C20H26O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,20-/m1/s1	QNAHWGPUJHMUSP-HQANXYBLSA-N	C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@](C/C(=C/C(=O)C1)/C)(O)OC3=O
NPC101563	GWTDMDFFRRXQGH-VWWGNFNJSA-N	n.a.	n.a.	102510587	170.13	-2.629	2.677	3.32	2.0	0.0	26.3	5.0	0.0	InChI=1S/C26H38O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(28)5-14(16)11(2)8-35-24(33)17(15)10-36-25(13)38-26-23(32)22(31)21(30)19(7-27)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12+,14-,15-,16+,18-,19+,21+,22-,23+,25-,26-/m0/s1	GWTDMDFFRRXQGH-VWWGNFNJSA-N	C/C=C/1\[C@@H]2CC(=O)OC[C@@H]3[C@@H](C)[C@H](C[C@H]3[C@@H](C)COC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC101579	UIDGLYUNOUKLBM-ZLEZCFKXSA-N	n.a.	n.a.	12313122	220.13	-0.124	0.932	0.427	5.0	0.0	46.15	5.0	1.0	InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1	UIDGLYUNOUKLBM-ZLEZCFKXSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)OC)O)O)O)O)O)O)O1)O)O)O
NPC10158	GMNAPBAUIVITMI-LVCLPGPWSA-N	n.a.	n.a.	57336524	402.36	-4.092	3.342	4.208	3.0	3.0	44.29	3.0	5.0	InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16?,17-,18+,19+,20-,21+,23-,24+,25-,26+/m1/s1	GMNAPBAUIVITMI-LVCLPGPWSA-N	CC([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](CC[C@]54C[C@@]35CC[C@]12C)NC)O)NC
NPC101580	HOPWAAYGPGJTDW-UTJQPWESSA-N	n.a.	n.a.	87553426	360.27	-4.262	4.549	5.134	3.0	0.0	43.37	3.0	4.0	InChI=1S/C24H44O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h9-10,12-13H,3-8,11,14-23H2,1-2H3/b10-9-,13-12-	HOPWAAYGPGJTDW-UTJQPWESSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOCCCC
NPC101582	LEDWNNAHTKTAEH-YRBQZKPLSA-N	n.a.	n.a.	n.a.	360.16	-3.029	1.227	1.917	6.0	1.0	89.9	3.0	3.0	InChI=1S/C20H24O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h6,8,12,14-15,17,24H,7H2,1-5H3/b9-6-/t12-,14-,15+,17-,20+/m0/s1	LEDWNNAHTKTAEH-YRBQZKPLSA-N	C/C=C(/C)\C(=O)O[C@H]1CC(=C2C(=O)C=C(C)[C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)O)C
NPC101583	WQUKMIHCFQFPQG-BSCSQGBWSA-N	n.a.	n.a.	12132773	252.17	-3.08	1.791	2.14	3.0	1.0	46.53	5.0	1.0	InChI=1S/C15H24O3/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13+,15+/m1/s1	WQUKMIHCFQFPQG-BSCSQGBWSA-N	C=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)/C=C/C(C)(C)O)O1
NPC101584	HCXVJBMSMIARIN-WWUFFIEYSA-N	n.a.	n.a.	6432745	412.37	-6.938	6.282	7.049	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1	HCXVJBMSMIARIN-WWUFFIEYSA-N	CCC(/C=C/C(C)C1CCC2C3CC=C4C[C@H](CCC4(C)C3CCC12C)O)C(C)C
NPC101593	WSSVDOWLXBYLHU-YBRVUSPGSA-N	n.a.	n.a.	n.a.	346.23	-2.474	2.571	2.801	5.0	0.0	49.85	3.0	4.0	InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-15-7-9-21-12-14-10-16(18(21)11-15)19(23)22-8-5-4-6-17(14)22/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15+,16+,17+,18-/m1/s1	WSSVDOWLXBYLHU-YBRVUSPGSA-N	C/C=C(\C)/C(=O)O[C@H]1CCN2C[C@H]3C[C@@H]([C@H]2C1)C(=O)N1CCCC[C@@H]31
NPC101594	IAXBXCJUSPUULA-OLUAFTSTSA-N	n.a.	n.a.	102228838	640.2	-1.876	-0.327	-0.116	16.0	10.0	265.52	11.0	4.0	InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/b7-3+/t12-,19-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1	IAXBXCJUSPUULA-OLUAFTSTSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OC[C@@H](c3ccc(c(c3)O)O)O)O2)O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)O
NPC101596	RRKTZKIUPZVBMF-PLNGPGDESA-N	n.a.	n.a.	9649	394.19	-2.692	1.686	1.297	6.0	0.0	51.24	2.0	7.0	InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21-,22?,23+/m0/s1	RRKTZKIUPZVBMF-PLNGPGDESA-N	COc1cc2c(cc1OC)N1C(=O)CC3[C@@H]4[C@H]5C[C@H]6[C@]2(CCN6CC5=CCO3)C14
NPC101602	ACBHUXKWIVNLOD-PFJNLRSHSA-N	n.a.	n.a.	11968534	770.48	-4.238	3.198	2.742	13.0	9.0	218.99	10.0	6.0	InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,50)22-10-14-39(6)29(22)23(44)17-27-38(39,5)15-11-26-37(3,4)28(12-16-41(26,27)20-43)53-36-34(30(46)24(45)19-51-36)54-35-33(49)32(48)31(47)25(18-42)52-35/h9,22-36,42-50H,8,10-20H2,1-7H3/t22?,23?,24-,25+,26?,27?,28?,29?,30-,31+,32-,33+,34+,35-,36-,38?,39?,40?,41?/m0/s1	ACBHUXKWIVNLOD-PFJNLRSHSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C2(C)CCC2C(C)(C)C(CCC12CO)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC101612	LCVACABZTLIWCE-SUSILRQXSA-N	n.a.	n.a.	6912322	264.16	-3.238	3.708	3.593	2.0	1.0	19.03	0.0	5.0	InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m0/s1	LCVACABZTLIWCE-SUSILRQXSA-N	C/C=C\1/CN2CC[C@H]1C(=C)c1c(C2)c2ccccc2[nH]1
NPC101613	BNFJLSCQEIACTE-MVZZZYAMSA-N	n.a.	n.a.	101151869	670.1	-1.759	-0.388	-0.87	20.0	12.0	351.87	11.0	4.0	InChI=1S/C27H26O20/c28-9-1-6(2-10(29)16(9)33)24(41)47-27-21(38)20(37)18(35)12(45-27)5-44-25(42)8(4-13(31)32)15-14-7(3-11(30)17(34)19(14)36)26(43)46-22(15)23(39)40/h1-3,8,12,15,18,20-22,27-30,33-38H,4-5H2,(H,31,32)(H,39,40)/t8?,12-,15+,18-,20+,21-,22+,27+/m1/s1	BNFJLSCQEIACTE-MVZZZYAMSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C(CC(=O)O)[C@H]2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]2C(=O)O)O1)O)O)O
NPC101616	(3S)-16,17-Didehydrofalcarinol	(3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol	CHEMBL465006	5469785	242.17	-4.156	3.948	4.184	1.0	1.0	20.23	8.0	0.0	InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m0/s1	JRLHSTVTOOELAF-MQNTZWLQSA-N	C=CCCCCC/C=C\CC#CC#C[C@H](C=C)O
NPC101634	HRURXHCQQKLODO-NNCOEODRSA-N	n.a.	n.a.	n.a.	322.25	-4.484	3.562	3.689	3.0	2.0	49.69	1.0	3.0	InChI=1S/C20H34O3/c1-7-12(2)14-10-15-19(5,23-14)11-13(21)17-18(3,4)9-8-16(22)20(15,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16-,17+,19-,20+/m1/s1	HRURXHCQQKLODO-NNCOEODRSA-N	C/C=C(\C)/[C@@H]1C[C@H]2[C@@](C)(C[C@H]([C@H]3C(C)(C)CC[C@H]([C@]23C)O)O)O1
NPC101636	Apigenin 7-O-Alpha-L-3-O-Acetylrhamnopyranosyl-(1->6)-Beta-D-Glucopyranoside	[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate	CHEMBL465135	11250565	620.17	-4.204	0.672	1.294	15.0	7.0	235.04	8.0	5.0	InChI=1S/C29H32O15/c1-11-22(34)27(41-12(2)30)26(38)28(40-11)39-10-20-23(35)24(36)25(37)29(44-20)42-15-7-16(32)21-17(33)9-18(43-19(21)8-15)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24-,25+,26+,27+,28+,29+/m0/s1	WXBYVUCALCQKLS-MRBYITRJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc(c4c(=O)cc(c5ccc(cc5)O)oc4c3)O)O2)O)O)O)O1)O)OC(=O)C)O
NPC101638	QBILRDAMJUPXCX-PXLUOVCNSA-N	n.a.	n.a.	56840797	534.28	-3.25	1.261	1.419	9.0	5.0	149.82	4.0	6.0	InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18-,19+,20-,21+,22?,24-,25+,26+,27-,28-,29-/m0/s1	QBILRDAMJUPXCX-PXLUOVCNSA-N	CC1[C@H](C(C[C@@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)O)O
NPC101649	RLTYFLICIIZAKQ-UHFFFAOYSA-N	n.a.	n.a.	12310964	270.05	-4.104	1.994	3.332	5.0	3.0	94.83	0.0	3.0	InChI=1S/C15H10O5/c1-6-4-7-8(5-11(6)18)15(20)13-10(17)3-2-9(16)12(13)14(7)19/h2-5,16-18H,1H3	RLTYFLICIIZAKQ-UHFFFAOYSA-N	Cc1cc2c(cc1O)C(=O)c1c(ccc(c1C2=O)O)O
NPC101658	DWYGHGCLIOYRFR-NSHDSACASA-N	n.a.	n.a.	12971610	262.12	-2.973	1.99	2.179	4.0	1.0	59.67	2.0	3.0	InChI=1S/C18H18O7/c1-22-13-7-15(24-3)14(23-2)6-10(13)11-8-25-16-5-9(19)4-12(20)17(16)18(11)21/h4-7,11,19-20H,8H2,1-3H3/t11-/m0/s1	DWYGHGCLIOYRFR-NSHDSACASA-N	COc1cc(c(cc1[C@@H]1COc2cc(cc(c2C1=O)O)O)OC)OC
NPC101670	4-Hydroxy-3,5-Dimethoxy-4-(2-Oxopropyl)Cyclohexa-2,5-Dien-1-One	4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one	CHEMBL477855	241783	226.08	-1.804	0.349	0.47	5.0	1.0	72.83	4.0	1.0	InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3	KMNCHTPRXWQOIZ-UHFFFAOYSA-N	CC(=O)CC1(C(=CC(=O)C=C1OC)OC)O
NPC101671	JYTNTOCFGZVVOR-RSNWTKSGSA-N	n.a.	n.a.	21632989	474.33	-1.811	2.265	3.011	5.0	3.0	86.99	3.0	5.0	InChI=1S/C29H46O5/c1-7-20(31)24-23(33)17(2)29(34-24)15-14-27(5)19-8-9-21-25(3,18(19)10-13-28(27,29)6)12-11-22(32)26(21,4)16-30/h17,21-24,30,32-33H,7-16H2,1-6H3/t17-,21-,22+,23-,24-,25-,26-,27+,28+,29+/m1/s1	JYTNTOCFGZVVOR-RSNWTKSGSA-N	CCC(=O)[C@@H]1[C@@H]([C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O)O1)O
NPC101675	JOEKSPJWFHNXBT-UKTHLTGXSA-N	n.a.	n.a.	16085275	334.18	-4.242	3.827	5.417	5.0	2.0	75.99	8.0	1.0	InChI=1S/C19H26O5/c1-12(2)7-6-8-13(3)9-10-14-16(23-4)11-15(20)17(18(14)21)19(22)24-5/h7,9,11,20-21H,6,8,10H2,1-5H3/b13-9+	JOEKSPJWFHNXBT-UKTHLTGXSA-N	CC(=CCC/C(=C/Cc1c(cc(c(c1O)C(=O)OC)O)OC)/C)C
NPC101678	KKBFJZIYDKQJNO-BIYNCIISSA-N	n.a.	n.a.	21576241	1250.63	-2.821	1.522	1.868	27.0	15.0	429.89	18.0	9.0	InChI=1S/C60H98O27/c1-11-24(2)50(77)87-48-49(80-25(3)64)60(23-63)27(18-55(48,4)5)26-12-13-33-57(8)16-15-34(56(6,7)32(57)14-17-58(33,9)59(26,10)46(75)47(60)76)84-54-45(86-53-42(73)39(70)37(68)30(20-62)82-53)43(74)44(85-52-41(72)38(69)36(67)29(19-61)81-52)31(83-54)22-79-51-40(71)35(66)28(65)21-78-51/h12,24,27-49,51-54,61-63,65-76H,11,13-23H2,1-10H3/t24?,27-,28-,29+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47+,48-,49-,51-,52-,53-,54-,57-,58+,59-,60-/m0/s1	KKBFJZIYDKQJNO-BIYNCIISSA-N	CCC(C)C(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@H]([C@H]2O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C
NPC101679	RCLUPZYCRSJKQW-BNXWCBMGSA-N	n.a.	n.a.	11585828	768.42	-2.82	1.049	0.358	17.0	7.0	242.43	5.0	4.0	InChI=1S/C38H56N8O9/c1-7-21(4)31-36(53)42-26(18-24-12-14-25(47)15-13-24)33(50)41-23(6)37(54)45-16-8-10-27(45)34(51)39-19-29(48)40-22(5)32(49)43-30(20(2)3)38(55)46-17-9-11-28(46)35(52)44-31/h12-15,20-23,26-28,30-31,47H,7-11,16-19H2,1-6H3,(H,39,51)(H,40,48)(H,41,50)(H,42,53)(H,43,49)(H,44,52)/t21-,22-,23-,26-,27-,28-,30-,31-/m0/s1	RCLUPZYCRSJKQW-BNXWCBMGSA-N	CC[C@H](C)[C@H]1C(=N[C@@H](Cc2ccc(cc2)O)C(=N[C@@H](C)C(=O)N2CCC[C@H]2C(=NCC(=N[C@@H](C)C(=N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=N1)O)O)O)O)O)O
NPC101680	SCMZVYCEBFUYQW-JJHRHQKCSA-N	n.a.	n.a.	10951647	540.25	-5.19	4.791	5.815	6.0	1.0	85.97	7.0	6.0	InChI=1S/C34H36O6/c1-22-25-15-18-38-28(25)20-27-26(22)19-29(40-31(36)24-13-8-5-9-14-24)34(37)32(2,16-10-17-33(27,34)3)21-39-30(35)23-11-6-4-7-12-23/h4-9,11-15,18,26-27,29,37H,1,10,16-17,19-21H2,2-3H3/t26-,27-,29+,32+,33+,34+/m0/s1	SCMZVYCEBFUYQW-JJHRHQKCSA-N	C=C1c2ccoc2C[C@H]2[C@H]1C[C@H]([C@]1([C@](C)(CCC[C@]21C)COC(=O)c1ccccc1)O)OC(=O)c1ccccc1
NPC101682	KQBOEJCDGYYZJZ-SKJPFCOYSA-N	n.a.	n.a.	102400062	594.14	-4.388	0.846	1.799	13.0	11.0	240.99	3.0	6.0	InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23+,27-,28+,29+/m0/s1	KQBOEJCDGYYZJZ-SKJPFCOYSA-N	c1cc2c(cc1O)O[C@H](c1cc(c(c(c1)O)O)O)[C@H]([C@H]2c1c(cc(c2C[C@@H]([C@@H](c3cc(c(c(c3)O)O)O)Oc12)O)O)O)O
NPC101686	Nuzhenide	methyl (5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate	CHEMBL1076818	6440999	686.24	-1.949	-0.141	-0.217	17.0	8.0	260.59	14.0	4.0	InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1	STKUCSFEBXPTAY-YTECAPLWSA-N	C/C=C/1\C(CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OCCc3ccc(cc3)O)O2)O)O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC101692	YORRHCZTHOSEJZ-FVWHFSBDSA-N	n.a.	n.a.	n.a.	252.17	-2.265	0.201	1.446	3.0	1.0	54.37	5.0	1.0	InChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/b10-5+/t11-,13-,14+/m1/s1	YORRHCZTHOSEJZ-FVWHFSBDSA-N	C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](C(=CC1=O)C)O)/CO
NPC101698	GIYINLRNLNHSBA-UFNCSWJDSA-N	n.a.	n.a.	23426432	446.19	-3.828	2.39	5.94	8.0	5.0	144.52	9.0	2.0	InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3/b7-6-,10-9-/t13-/m1/s1	GIYINLRNLNHSBA-UFNCSWJDSA-N	CC/C=C\C/C=C\C[C@@H](C=C)OC(=O)C
NPC10171	XQKBGHNKHIYCQA-NLHBWZQLSA-N	n.a.	n.a.	100925474	638.18	-2.898	0.045	0.916	16.0	8.0	247.43	8.0	5.0	InChI=1S/C29H34O16/c1-10-21(32)24(35)26(37)28(42-10)41-9-19-23(34)25(36)27(38)29(45-19)43-12-6-13(30)20-14(31)8-15(44-16(20)7-12)11-4-17(39-2)22(33)18(5-11)40-3/h4-8,10,19,21,23-30,32-38H,9H2,1-3H3/t10-,19+,21-,23+,24+,25-,26+,27+,28+,29+/m0/s1	XQKBGHNKHIYCQA-NLHBWZQLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc(c4c(=O)cc(c5cc(c(c(c5)OC)O)OC)oc4c3)O)O2)O)O)O)O1)O)O)O
NPC101711	JEWBTTPLZBTNTA-VOTSOKGWSA-N	n.a.	n.a.	5369926	218.17	-5.049	4.249	4.064	1.0	0.0	12.53	2.0	3.0	InChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+	JEWBTTPLZBTNTA-VOTSOKGWSA-N	C=C(C)/C=C/C12C3CC3C(C)(C)CC1(C)O2
NPC101712	ALKZZCZKVMJWBG-UHFFFAOYSA-N	n.a.	n.a.	5319506	222.07	-3.827	2.545	3.327	2.0	0.0	26.3	4.0	0.0	InChI=1S/C18H19N3O/c1-19-16-8-4-3-7-15(16)18(22)20-11-10-13-12-21-17-9-5-2-6-14(13)17/h2-9,12,19,21H,10-11H2,1H3,(H,20,22)	ALKZZCZKVMJWBG-UHFFFAOYSA-N	CNc1ccccc1C(=NCCc1c[nH]c2ccccc12)O
NPC101713	MHJGIILTHJAIRY-KANWYQKQSA-N	n.a.	n.a.	21579924	918.52	-2.881	2.438	2.17	18.0	11.0	287.14	8.0	8.0	InChI=1S/C46H78O18/c1-41(2)26-10-14-44(6)27(15-21(47)29-20(9-13-45(29,44)7)46(8)16-22(48)37(57)42(3,4)64-46)43(26,5)12-11-28(41)62-40-36(63-39-35(56)31(52)24(50)18-59-39)33(54)32(53)25(61-40)19-60-38-34(55)30(51)23(49)17-58-38/h20-40,47-57H,9-19H2,1-8H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1	MHJGIILTHJAIRY-KANWYQKQSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@H]([C@@H]4[C@H](CC[C@@]34C)[C@]3(C)C[C@@H]([C@H](C(C)(C)O3)O)O)O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC101715	PVYYNJAXBCIMNG-SVZXGPMESA-N	n.a.	n.a.	11291216	355.18	-2.296	3.193	3.066	5.0	1.0	51.16	3.0	4.0	InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20?/m0/s1	PVYYNJAXBCIMNG-SVZXGPMESA-N	C[C@H]1c2ccc(c(c2CN2CCc3cc(c(cc3C12)OC)OC)OC)O
NPC101718	ODZYKOCODGILSX-VYUXCLNLSA-L	n.a.	n.a.	21606640	1104.57	-2.98	1.38	1.755	23.0	14.0	374.13	13.0	9.0	InChI=1S/C27H42O13S2/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,14-18,20-25,29-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36)/p-2/t14-,15+,16+,17-,18+,20-,21+,22-,23-,24-,25+,26-,27-/m1/s1	ODZYKOCODGILSX-VYUXCLNLSA-L	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)OS(=O)(=O)[O-])O)O
NPC101724	YRBXRKRLOGXJAN-UHFFFAOYSA-N	n.a.	n.a.	550088	150.14	-4.672	3.701	3.993	0.0	0.0	0.0	1.0	1.0	InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5,10H,1-2,6-8H2,3-4H3	YRBXRKRLOGXJAN-UHFFFAOYSA-N	C=CC1C(=C)CCCC1(C)C
NPC101731	Palstatin	5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one	CHEMBL523569	5323578	524.13	-4.51	2.611	3.695	11.0	4.0	157.28	6.0	5.0	InChI=1S/C27H24O11/c1-33-19-6-13(7-20(34-2)25(19)32)26-23(11-28)38-27-21(35-3)4-12(5-22(27)37-26)17-10-16(31)24-15(30)8-14(29)9-18(24)36-17/h4-10,23,26,28-30,32H,11H2,1-3H3/t23-,26-/m1/s1	KIEFQALNZCXSHH-ZEQKJWHPSA-N	COc1cc(cc(c1O)OC)[C@@H]1[C@@H](CO)Oc2c(cc(cc2O1)c1cc(=O)c2c(cc(cc2o1)O)O)OC
NPC101733	CPFUVETXJNUCPL-ATGSNQNLSA-N	n.a.	n.a.	21773247	389.98	-4.849	3.415	3.771	2.0	1.0	29.46	0.0	3.0	InChI=1S/C15H20Br2O2/c1-9-7-11-14(8-10(9)16)12(2,3)15(17,19-11)6-5-13(14,4)18/h5-6,11,18H,7-8H2,1-4H3/t11-,13+,14-,15-/m0/s1	CPFUVETXJNUCPL-ATGSNQNLSA-N	CC1=C(C[C@]23[C@H](C1)O[C@@](C=C[C@@]3(C)O)(C2(C)C)Br)Br
NPC101738	SDGDWRYYHQOQOJ-JXAWBTAJSA-N	n.a.	n.a.	45934366	552.27	-5.222	4.43	4.287	8.0	0.0	108.5	8.0	5.0	InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14-	SDGDWRYYHQOQOJ-JXAWBTAJSA-N	C/C/1=C/C2C(CCC3(CO3)C(C3C(C(C)CC3(C1=O)OC(=O)C)OC(=O)Cc1ccccc1)OC(=O)C)C2(C)C
NPC101744	Asiaticoside F	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate	CHEMBL1684591	53317001	942.52	-3.354	2.057	2.422	18.0	11.0	294.98	10.0	8.0	InChI=1S/C48H78O18/c1-21-10-15-48(17-16-46(6)24(30(48)22(21)2)8-9-28-44(4)13-12-29(51)45(5,20-50)27(44)11-14-47(28,46)7)43(60)66-42-37(58)34(55)32(53)26(64-42)19-61-40-38(59)35(56)39(25(18-49)63-40)65-41-36(57)33(54)31(52)23(3)62-41/h8,21-23,25-42,49-59H,9-20H2,1-7H3/t21-,22+,23+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1	KJNOFQIXRNJCSC-MYKCRJTGSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@H]1C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC101748	QDDILOVMGWUNGD-ZIAGYGMSSA-N	n.a.	n.a.	13844305	328.17	-5.614	4.675	5.001	4.0	1.0	47.92	6.0	3.0	InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14-/m1/s1	QDDILOVMGWUNGD-ZIAGYGMSSA-N	C[C@H](Cc1ccc(c(c1)OC)O)[C@H](C)Cc1ccc2c(c1)OCO2
NPC101751	JBJSUETZPQOLDN-LKMJIRPGSA-N	n.a.	n.a.	n.a.	350.17	-2.92	1.586	1.434	6.0	2.0	93.06	3.0	3.0	InChI=1S/C19H26O6/c1-9(2)16(21)25-14-13-10(3)17(22)24-11(13)8-18(4)12(20)6-7-19(5,23)15(14)18/h11-15,20,23H,1,3,6-8H2,2,4-5H3/t11-,12+,13+,14-,15+,18-,19-/m0/s1	JBJSUETZPQOLDN-LKMJIRPGSA-N	C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]2C[C@@]2(C)[C@@H](CC[C@@](C)([C@H]12)O)O
NPC101752	Acronyculatin E	1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone	CHEMBL446725	10892453	316.17	-3.315	4.169	5.452	4.0	1.0	55.76	4.0	2.0	InChI=1S/C19H24O4/c1-11(2)7-8-14-17-13(9-10-19(4,5)23-17)16(21)15(12(3)20)18(14)22-6/h7,9-10,21H,8H2,1-6H3	SNOBAAJBUYVOEZ-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c(C(=O)C)c1OC)O)C
NPC101753	VRNHKOVJPWZXPD-FYVUJJDLSA-N	n.a.	n.a.	n.a.	820.48	-2.793	2.178	1.603	16.0	12.0	279.68	15.0	6.0	InChI=1S/C41H72O16/c1-18(2)20(10-13-54-37-32(51)30(49)35(57-37)25(46)17-55-38-33(52)29(48)34(56-38)24(45)16-42)7-6-19(3)27-28(47)31(50)36-40(27,5)12-9-26-39(4)11-8-21(43)14-22(39)23(44)15-41(26,36)53/h18-38,42-53H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1	VRNHKOVJPWZXPD-FYVUJJDLSA-N	CC(C)[C@H](CC[C@@H](C)[C@H]1[C@H]([C@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@H]3[C@H](C[C@@]21O)O)O)O)O)CCO[C@H]1[C@@H]([C@H]([C@H]([C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](CO)O)O2)O)O)O)O1)O)O
NPC101755	Deoxypicropodophyllin	(5R,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one	CHEMBL519603	11711021	398.14	-4.59	3.066	2.979	7.0	0.0	72.45	4.0	5.0	InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20+/m0/s1	ZGLXUQQMLLIKAN-CJMONDIMSA-N	COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2
NPC101766	QFYNDCRFXVUINR-OMLDUKLJSA-N	n.a.	n.a.	n.a.	322.14	-3.109	2.258	2.369	6.0	2.0	93.06	8.0	1.0	InChI=1S/C17H22O6/c1-5-12(3)16(20)23-10-17(21,9-22-13(4)18)14-7-6-11(2)8-15(14)19/h5-8,19,21H,9-10H2,1-4H3/b12-5-/t17-/m1/s1	QFYNDCRFXVUINR-OMLDUKLJSA-N	C/C=C(/C)\C(=O)OC[C@](COC(=O)C)(c1ccc(C)cc1O)O
NPC101775	VIVONGHCNYVJQJ-SRPHEQKLSA-N	n.a.	n.a.	n.a.	366.2	-2.877	2.146	3.259	6.0	5.0	118.22	5.0	2.0	InChI=1S/C48H40O14/c49-19-35-42(55)43(56)44(57)48(62-35)58-28-17-31-38-34(18-28)61-46(21-3-9-24(51)10-4-21)40(38)29-13-26(53)15-32-36(29)39(45(59-32)20-1-7-23(50)8-2-20)30-14-27(54)16-33-37(30)41(31)47(60-33)22-5-11-25(52)12-6-22/h1-18,35,39-57H,19H2/t35-,39-,40+,41-,42-,43+,44-,45+,46+,47-,48-/m1/s1	VIVONGHCNYVJQJ-SRPHEQKLSA-N	c1cc(ccc1[C@H]1[C@@H]2c3cc(cc4c3[C@@H](c3cc(cc5c3[C@H](c3cc(cc(c23)O1)O)[C@H](c1ccc(cc1)O)O5)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](c1ccc(cc1)O)O4)O)O
NPC101777	DHOWKHPVWVNKPP-GORDUTHDSA-N	n.a.	n.a.	10362368	380.13	-3.246	3.39	3.544	6.0	5.0	110.38	5.0	3.0	InChI=1S/C22H20O6/c1-28-22-10-13(3-7-19(22)25)2-5-15-11-16(23)12-20(26)17(15)8-14-4-6-18(24)21(27)9-14/h2-7,9-12,23-27H,8H2,1H3/b5-2+	DHOWKHPVWVNKPP-GORDUTHDSA-N	COc1cc(/C=C/c2cc(cc(c2Cc2ccc(c(c2)O)O)O)O)ccc1O
NPC101781	VAKACABDOYKFHJ-MAPHFDCTSA-N	n.a.	n.a.	101289599	322.25	-3.347	2.527	2.783	3.0	3.0	60.69	2.0	4.0	InChI=1S/C20H34O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20+/m1/s1	VAKACABDOYKFHJ-MAPHFDCTSA-N	C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]23)[C@](C1)(CO)O)CO
NPC101785	FWCXELAAYFYCSR-HJXRQQMRSA-N	n.a.	n.a.	12304409	432.32	-5.446	4.718	5.541	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1	FWCXELAAYFYCSR-HJXRQQMRSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O)O2)OC1
NPC101786	PGWFWMDCOBABRO-MNFWPPMYSA-N	n.a.	n.a.	n.a.	674.31	-3.784	3.509	4.717	10.0	3.0	144.28	12.0	7.0	InChI=1S/C39H46O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h10-21,25,27,29,31-34,40,43-44H,2,6-9,22H2,1,3-5H3/b11-10+,19-18+,20-15+/t25-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1	PGWFWMDCOBABRO-MNFWPPMYSA-N	CCCCC/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)[C@H]([C@]3(C(=C)C)O1)OC(=O)/C=C/c1ccccc1)O2)O)O)O5
NPC101790	RPBYFWCDWKXDJU-UHFFFAOYSA-N	n.a.	n.a.	19848408	166.06	-1.629	1.432	1.562	3.0	1.0	46.53	2.0	1.0	InChI=1S/C9H10O3/c1-6-5-8(11)3-4-9(6)12-7(2)10/h3-5,11H,1-2H3	RPBYFWCDWKXDJU-UHFFFAOYSA-N	Cc1cc(ccc1OC(=O)C)O
NPC101793	VSUQUSVBOASRIA-QHCPKHFHSA-N	n.a.	n.a.	73355595	390.18	-3.497	4.551	6.628	4.0	1.0	55.76	3.0	4.0	InChI=1S/C25H26O4/c1-15(2)5-7-18-20(26)9-8-19-21(27)14-23(28-24(18)19)16-6-10-22-17(13-16)11-12-25(3,4)29-22/h5-6,8-13,23,26H,7,14H2,1-4H3/t23-/m0/s1	VSUQUSVBOASRIA-QHCPKHFHSA-N	CC(=CCc1c(ccc2C(=O)C[C@@H](c3ccc4c(C=CC(C)(C)O4)c3)Oc12)O)C
NPC101795	VJNOAOVMGNCSPJ-RTRSTBPKSA-N	n.a.	n.a.	49770536	518.32	-3.092	1.855	3.076	7.0	5.0	135.29	3.0	5.0	InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22?,23+,25+,29+,30-/m0/s1	VJNOAOVMGNCSPJ-RTRSTBPKSA-N	CC1=CC[C@H]([C@@H](C)C2CC[C@@]3(C)C4=C(CC[C@]23C)C=C2C=CC(=O)OC(C)(C)[C@@H]2CC4)OC1=O
NPC101804	SZZKTMJLZNFNGL-UHFFFAOYSA-N	n.a.	n.a.	11779541	300.1	-3.764	3.176	3.117	5.0	2.0	68.15	3.0	3.0	InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3	SZZKTMJLZNFNGL-UHFFFAOYSA-N	COc1ccc(C2=Cc3ccc(cc3OC2)O)c(c1OC)O
NPC101807	Paulownin	(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol	CHEMBL479911	3084131	370.11	-5.262	2.863	2.978	7.0	1.0	75.61	2.0	6.0	InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1	CAQZFLPWHBKTTR-WNISUXOKSA-N	O[C@]12CO[C@@H]([C@H]1CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
NPC101815	IHMFOGGBLPFNGE-NZFZEANASA-N	n.a.	n.a.	57339418	633.44	-4.851	3.434	7.465	9.0	2.0	131.22	34.0	0.0	InChI=1S/C33H64NO8P.C6H14/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-12-10-8-6-4-2;1-3-5-6-4-2/h4,6,31H,3,5,7-30,34H2,1-2H3,(H,37,38);3-6H2,1-2H3/b6-4+;/t31-;/m1./s1	IHMFOGGBLPFNGE-NZFZEANASA-N	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C.CCCCCC
NPC10182	YVIMZBRWYFADCK-ZCVJKFOLSA-N	n.a.	n.a.	n.a.	396.19	-3.728	3.86	4.308	5.0	1.0	80.67	6.0	3.0	InChI=1S/C24H28O5/c1-23(2)11-4-12-24(3)19(15-26)18(14-25)20(13-21(23)24)29-22(28)10-7-16-5-8-17(27)9-6-16/h5-10,14-15,19,21,27H,4,11-13H2,1-3H3/t19-,21-,24+/m0/s1	YVIMZBRWYFADCK-ZCVJKFOLSA-N	CC1(C)CCC[C@]2(C)[C@@H](C=O)C(=C(C[C@@H]12)OC(=O)C=Cc1ccc(cc1)O)C=O
NPC101820	PYCHXHVFOZBVEY-UHFFFAOYSA-N	n.a.	n.a.	221168	128.12	-1.719	2.241	2.156	1.0	0.0	17.07	3.0	0.0	InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3	PYCHXHVFOZBVEY-UHFFFAOYSA-N	CCCC(=O)C(C)(C)C
NPC101822	VCUCVBNQZJFUDR-MUCDMIIJSA-N	n.a.	n.a.	101290252	442.38	-5.532	5.341	6.18	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H50O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21-,22+,24+,26-,27-,28+,29+,30-/m0/s1	VCUCVBNQZJFUDR-MUCDMIIJSA-N	C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@]1(C)O
NPC101825	BJFULXIXCCBDTJ-SWEQPJHZSA-N	n.a.	CHEMBL451077	24813260	628.43	-5.546	5.158	8.536	7.0	2.0	110.13	19.0	4.0	InChI=1S/C38H60O7/c1-7-9-11-13-14-16-17-19-31(39)44-25-28-22-29-33-35(5,6)37(33,45-32(40)20-18-15-12-10-8-2)23-27(4)38(29,43)30-21-26(3)34(41)36(30,42)24-28/h21-22,27,29-30,33,42-43H,7-20,23-25H2,1-6H3/t27-,29+,30-,33-,36-,37+,38-/m1/s1	BJFULXIXCCBDTJ-SWEQPJHZSA-N	CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)CCCCCCC)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C
NPC10183	2,4,4-Trimethylpent-1-Ene	2,4,4-trimethylpent-1-ene	CHEMBL3186786	7868	112.13	-3.923	3.539	3.81	0.0	0.0	0.0	2.0	0.0	InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3	FXNDIJDIPNCZQJ-UHFFFAOYSA-N	C=C(C)CC(C)(C)C
NPC101830	Penduletin	5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one	CHEMBL165509	5320462	344.09	-3.721	2.539	2.853	7.0	2.0	98.36	4.0	3.0	InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3	YSXFFLGRZJWNFM-UHFFFAOYSA-N	COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(cc1)O
NPC101839	XMKJZHFUCPILAV-OOQCDKNMSA-N	n.a.	n.a.	n.a.	594.39	-4.027	5.04	6.73	6.0	3.0	96.22	4.0	6.0	InChI=1S/C37H54O6/c1-21-13-18-37(32(40)41)20-19-35(6)28(27(37)22(21)2)29(39)30(42-8)31-34(5)16-15-26(43-24-11-9-23(38)10-12-24)33(3,4)25(34)14-17-36(31,35)7/h9-13,22,25-31,38-39H,14-20H2,1-8H3,(H,40,41)/t22-,25+,26-,27-,28-,29+,30+,31+,34-,35+,36+,37-/m0/s1	XMKJZHFUCPILAV-OOQCDKNMSA-N	CC1=CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2[C@H]1C)[C@H]([C@H]([C@@H]1[C@@]2(C)CC[C@@H](C(C)(C)[C@H]2CC[C@@]31C)Oc1ccc(cc1)O)OC)O)C(=O)O
NPC101842	QOAOBBJDPFYUKJ-RVMSTXCCSA-N	n.a.	CHEMBL3093767	11382408	346.18	-4.698	2.36	2.748	5.0	1.0	72.83	0.0	5.0	InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-14,16,22H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16-,19+,20-/m1/s1	QOAOBBJDPFYUKJ-RVMSTXCCSA-N	C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O
NPC101849	YFIMZFUNDQKHAY-LKPZTHKRSA-N	n.a.	n.a.	46895238	904.23	-4.398	0.02	0.782	23.0	13.0	374.88	12.0	7.0	InChI=1S/C20H28O4/c1-18(2)15-13(21)10-12-11(16(15)24-18)6-7-14-19(12,3)8-5-9-20(14,4)17(22)23/h10-11,14-16H,5-9H2,1-4H3,(H,22,23)/t11-,14+,15-,16+,19+,20+/m0/s1	YFIMZFUNDQKHAY-LKPZTHKRSA-N	CC1(C)[C@H]2C(=O)C=C3[C@H](CC[C@@H]4[C@]3(C)CCC[C@@]4(C)C(=O)O)[C@H]2O1
NPC101850	LFYJSSARVMHQJB-SZEUEKNRSA-N	n.a.	n.a.	49836433	256.18	-4.802	4.482	5.182	1.0	1.0	20.23	6.0	1.0	InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m0/s1	LFYJSSARVMHQJB-SZEUEKNRSA-N	C=C[C@@](C)(CCC=C(C)C)/C=C/c1ccc(cc1)O
NPC101853	KIQWNCGQYMBUGO-VNIZZSJESA-N	n.a.	n.a.	n.a.	312.17	-4.264	3.983	5.501	3.0	2.0	53.6	0.0	5.0	InChI=1S/C20H24O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,11,13-15H,5-9H2,1-3H3/t11-,13-,14-,15+,19+,20+/m0/s1	KIQWNCGQYMBUGO-VNIZZSJESA-N	CC1=C2[C@H](C[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H]3C[C@@]43C)C2=O)OC1=O
NPC101858	VGXNFZRPOVNSBV-VIYDXFDISA-N	n.a.	n.a.	n.a.	434.25	-1.829	0.061	-0.74	9.0	7.0	160.07	4.0	3.0	InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11+,12+,13-,14+,15+,16-,17+,18+,20-,21-/m1/s1	VGXNFZRPOVNSBV-VIYDXFDISA-N	CC(C)([C@@H]1CC[C@]2(C)[C@H](CC[C@](C)([C@H]2[C@@H]1O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O)O)O)O
NPC101860	OZJXUDUREQNCKU-IFXWTDDCSA-N	n.a.	n.a.	n.a.	284.13	-3.315	0.774	1.112	6.0	2.0	85.22	0.0	4.0	InChI=1S/C14H20O6/c1-7-4-9(15)14-11(3)8(2)13(17,19-14)6-12(7,14)5-10(16)18-20-11/h7-9,15,17H,4-6H2,1-3H3/t7-,8-,9+,11-,12+,13+,14+/m1/s1	OZJXUDUREQNCKU-IFXWTDDCSA-N	C[C@@H]1C[C@@H]([C@]23[C@@]4(C)[C@@H](C)[C@@](C[C@@]12CC(=O)OO4)(O)O3)O
NPC101864	RBLSXVITVQCZSU-SQFBREILSA-N	n.a.	n.a.	101987389	336.27	-4.425	4.059	4.182	3.0	1.0	46.53	7.0	2.0	InChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h15,17-18,22H,2,6-14H2,1,3-5H3/t15-,17-,18+,20+,21-/m0/s1	RBLSXVITVQCZSU-SQFBREILSA-N	C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)CCO
NPC101869	SAGLDGOMBPNDHV-NLVJLMLOSA-N	n.a.	n.a.	n.a.	441.19	-3.505	1.751	1.845	7.0	4.0	116.09	11.0	2.0	InChI=1S/C22H32ClNO6/c1-21-17(23)12-13-18(26)22(21,29)15-16(20(28)30-21)24-19(27)11-9-7-5-3-2-4-6-8-10-14-25/h8-13,16-17,20,25,28-29H,2-7,14-15H2,1H3,(H,24,27)/b10-8+,11-9?/t16-,17+,20+,21-,22+/m0/s1	SAGLDGOMBPNDHV-NLVJLMLOSA-N	C[C@]12[C@@H](C=CC(=O)[C@@]1(C[C@@H]([C@H](O)O2)N=C(C=CCCCCCC/C=C/CO)O)O)Cl
NPC10187	WHXUZXDWQKUIJL-UHFFFAOYSA-N	n.a.	n.a.	578929	204.19	-5.41	4.38	5.057	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h6,12H,5,7-10H2,1-4H3	WHXUZXDWQKUIJL-UHFFFAOYSA-N	CC1=CCCC2(C)CCC3C(C)(C)CC123
NPC101870	CKYANOPNBSDDHH-UHFFFAOYSA-N	n.a.	n.a.	12232585	374.08	-5.073	2.457	4.106	6.0	4.0	115.06	0.0	4.0	InChI=1S/C22H14O6/c1-9-8-15(25)19-14(24)7-6-11(18(19)20(9)26)16-10(2)21(27)12-4-3-5-13(23)17(12)22(16)28/h3-8,23-24H,1-2H3	CKYANOPNBSDDHH-UHFFFAOYSA-N	CC1=CC(=O)c2c(ccc(C3=C(C)C(=O)c4cccc(c4C3=O)O)c2C1=O)O
NPC10188	WEXQOMZVOZSANG-MUIWGTDSSA-N	n.a.	n.a.	10596537	390.15	-1.185	-0.009	-0.59	10.0	5.0	155.14	5.0	3.0	InChI=1S/C17H26O10/c1-7(19)25-9-5-17(2,23)11-8(9)3-4-24-15(11)27-16-14(22)13(21)12(20)10(6-18)26-16/h3-4,8-16,18,20-23H,5-6H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17-/m0/s1	WEXQOMZVOZSANG-MUIWGTDSSA-N	CC(=O)O[C@@H]1C[C@@](C)([C@@H]2[C@H]1C=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC101883	WWJFQSXVIHXIBB-HKIYDHMWSA-N	n.a.	n.a.	n.a.	572.37	-4.702	4.049	4.964	7.0	2.0	117.97	10.0	4.0	InChI=1S/C34H52O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19-22,26-27H,9-18H2,1-8H3,(H,36,37)(H,39,40)/t19-,20+,21+,22+,26-,27+,32+,33+,34-/m0/s1	WWJFQSXVIHXIBB-HKIYDHMWSA-N	C[C@@H](CC(=O)[C@H](C)[C@@H](C)C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](C(C)(C)[C@@H]1CC3)OC(=O)CC(=O)O
NPC101888	GCYIQTOCHJBSMY-UHFFFAOYSA-N	n.a.	n.a.	n.a.	638.11	-2.15	0.094	-0.935	18.0	11.0	310.66	3.0	5.0	InChI=1S/C27H26O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-2,7-8,13,19,22-23,27-38H,3-5H2	GCYIQTOCHJBSMY-UHFFFAOYSA-N	c1c(cc(c(c1O)O)O)C(=O)OC1C(C2C(C(COC(=O)C3CC(=C(C(=C3C3=C(C(=C(CC3C(=O)O2)O)O)O)O)O)O)O1)O)O
NPC101893	LZNNPFFCMZVLLZ-NXMQWNJLSA-N	n.a.	n.a.	n.a.	464.26	-4.829	3.965	4.213	5.0	2.0	83.83	4.0	4.0	InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(33)29(16-19(3)26(32)24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31-32H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1	LZNNPFFCMZVLLZ-NXMQWNJLSA-N	C/C/1=C/C[C@H]2[C@@H](/C=C(\C)/C(=O)[C@]3(C[C@H](C)[C@@H]([C@@H]3[C@H]1O)O)OC(=O)/C=C/c1ccccc1)C2(C)C
NPC101908	XAJXBWHLLVMCFS-OBUCXMDBSA-N	n.a.	n.a.	72196849	305.16	-1.856	0.476	1.415	5.0	1.0	64.63	10.0	1.0	InChI=1S/C17H23NO4/c1-4-18-17(20)8-6-5-7-14(19)11-13-9-10-15(21-2)16(12-13)22-3/h5-10,12,14,19H,4,11H2,1-3H3,(H,18,20)/b7-5+,8-6+/t14-/m0/s1	XAJXBWHLLVMCFS-OBUCXMDBSA-N	CCN=C(/C=C/C=C/[C@@H](Cc1ccc(c(c1)OC)OC)O)O
NPC101917	ZVODRCBOPULJKJ-NQLNTKRDSA-N	n.a.	n.a.	5319750	365.27	-2.808	4.304	5.534	2.0	0.0	22.0	12.0	2.0	InChI=1S/C25H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h7-8,10-11,16-17,19-21H,3-6,9,12-15,18H2,1-2H3/b8-7-,11-10-	ZVODRCBOPULJKJ-NQLNTKRDSA-N	CCCCC/C=C\C/C=C\CCCCCc1cc(=O)c2ccccc2n1C
NPC101920	OJHJWHWLBAPWLV-LPWNYWENSA-N	n.a.	n.a.	n.a.	654.43	-3.23	3.196	2.711	10.0	8.0	180.3	8.0	5.0	InChI=1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(43)28(42)27(41)23(17-37)45-31)19-9-12-35(7)26(19)21(39)15-25-33(5)16-22(40)30(44)32(3,4)24(33)11-13-34(25,35)6/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,34+,35+,36-/m0/s1	OJHJWHWLBAPWLV-LPWNYWENSA-N	C=C(C)[C@H](CC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC101933	RFUVOURUUJLQSB-QFFMKFBWSA-N	n.a.	n.a.	5320650	570.44	-6.418	6.297	10.585	2.0	2.0	40.46	3.0	6.0	InChI=1S/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31?,32?,39-,40-/m1/s1	RFUVOURUUJLQSB-QFFMKFBWSA-N	CC(C)c1c2CCC3C(C)(C)CCC[C@]3(C)c2cc(c2cc3c(CCC4C(C)(C)CCC[C@]34C)c(C(C)C)c2O)c1O
NPC101941	LJIDRFNRDLYHNC-VIFPVBQESA-N	n.a.	n.a.	11160309	219.09	-1.719	0.851	0.304	4.0	2.0	60.77	0.0	3.0	InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2/t9-/m0/s1	LJIDRFNRDLYHNC-VIFPVBQESA-N	C1CC(=O)N2CCc3cc(c(cc3[C@H]12)O)O
NPC101957	5,8-Dihydroxy-2,2-Dimethylpyrano[3,2-B]Xanthen-6-One	5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one	CHEMBL3314602	6064803	310.08	-3.641	2.994	4.306	5.0	2.0	79.9	0.0	4.0	InChI=1S/C18H14O5/c1-18(2)6-5-10-13(23-18)8-14-15(16(10)20)17(21)11-7-9(19)3-4-12(11)22-14/h3-8,19-20H,1-2H3	AQJGDWRSGSISRW-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc3c(c2O)c(=O)c2cc(ccc2o3)O)O1
NPC101970	IMOMQWSGISWIID-BDGZMTBQSA-N	n.a.	n.a.	11818850	1308.4	-2.349	0.096	0.24	33.0	14.0	497.79	29.0	8.0	InChI=1S/C59H72O33/c1-26(64)79-24-37-49(81-27(2)65)50(87-55-45(75)43(73)40(70)33(20-60)82-55)47(77)57(85-37)88-51-48(86-39(69)19-13-29-10-16-32(67)17-11-29)36(23-63)84-58(52(51)89-56-46(76)44(74)41(71)34(21-61)83-56)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55+,56+,57+,58-,59+/m1/s1	IMOMQWSGISWIID-BDGZMTBQSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](CO)O[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@@]1(COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1ccccc1)OC(=O)/C=C/c1ccc(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C
NPC101971	WFSMNDNEVWZAJA-JJHZMVJASA-N	n.a.	n.a.	11972302	496.32	-3.378	2.729	5.005	5.0	4.0	97.99	2.0	5.0	InChI=1S/C34H46O17/c1-3-17(2)34(45,33(44)47-16-19-6-10-21(11-7-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-4-8-20(9-5-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h4-11,17,22-23,25-32,35-36,38-43,45H,3,12-16H2,1-2H3/t17?,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34+/m1/s1	WFSMNDNEVWZAJA-JJHZMVJASA-N	CCC(C)[C@@](CC(=O)OCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)(C(=O)OCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC10198	MRBHBDRZSNAKHO-KOLCDFICSA-N	n.a.	n.a.	n.a.	232.15	-3.991	3.781	4.305	2.0	2.0	40.46	0.0	2.0	InChI=1S/C15H20O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h7-9,11H,5-6H2,1-4H3/t9-,11+/m1/s1	MRBHBDRZSNAKHO-KOLCDFICSA-N	CC(C)[C@@H]1CC[C@@H](C)C2=C1C(=O)C(=CC2=O)C
NPC101991	SCNZCLDHJJSZBK-ROLQACJLSA-N	n.a.	CHEMBL3288841	3086294	630.23	-1.409	4.47	8.32	8.0	5.0	132.75	4.0	8.0	InChI=1S/C39H34O8/c1-19(2)4-8-26-30(42)11-10-29(38(26)44)39-37-27(25-9-7-24(41)18-34(25)46-39)12-20(3)13-28(37)36-31(43)14-22(16-35(36)47-39)32-15-21-5-6-23(40)17-33(21)45-32/h4-7,9-11,13-18,27-28,37,40-44H,8,12H2,1-3H3/t27-,28-,37-,39+/m0/s1	SCNZCLDHJJSZBK-ROLQACJLSA-N	CC(=CCc1c(ccc(c1O)[C@@]12[C@H]3[C@@H](CC(=C[C@H]3c3c(cc(cc3O2)c2cc3ccc(cc3o2)O)O)C)c2ccc(cc2O1)O)O)C
NPC101996	Alloathyriol	1,3,6-trihydroxy-7-methoxyxanthen-9-one	CHEMBL482243	44575387	274.05	-3.449	2.397	2.234	6.0	3.0	100.13	1.0	3.0	InChI=1S/C14H10O6/c1-19-11-4-7-10(5-8(11)16)20-12-3-6(15)2-9(17)13(12)14(7)18/h2-5,15-17H,1H3	CLZONBOPXUGYNY-UHFFFAOYSA-N	COc1cc2c(cc1O)oc1c(c2=O)c(O)cc(c1)O
NPC10200	QNHNROHJVAPNMT-AFHBHXEDSA-N	n.a.	n.a.	n.a.	330.18	-4.434	3.491	3.638	4.0	0.0	56.51	3.0	3.0	InChI=1S/C20H26O4/c1-11(2)8-17(22)24-19-18-12(3)10-23-16(18)9-14-15(21)7-6-13(4)20(14,19)5/h8,10,13-14,19H,6-7,9H2,1-5H3/t13-,14-,19+,20+/m0/s1	QNHNROHJVAPNMT-AFHBHXEDSA-N	CC(=CC(=O)O[C@@H]1c2c(C)coc2C[C@H]2C(=O)CC[C@H](C)[C@@]12C)C
NPC102002	NFAUACMRIYFJJD-KZHHKZRASA-N	n.a.	n.a.	102003238	556.41	-5.043	4.757	5.862	5.0	3.0	86.99	4.0	5.0	InChI=1S/C35H56O5/c1-10-21(2)29(39)40-28-19-30(3,4)17-23-22-11-12-25-32(7)15-14-26(37)31(5,6)24(32)13-16-33(25,8)34(22,9)18-27(38)35(23,28)20-36/h10-11,23-28,36-38H,12-20H2,1-9H3/b21-10+/t23-,24-,25+,26-,27+,28-,32-,33+,34+,35-/m0/s1	NFAUACMRIYFJJD-KZHHKZRASA-N	C/C=C(\C)/C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]12CO)O)O
NPC102016	GMCGZPQYTRHQRU-DKWQWWTLSA-N	n.a.	CHEMBL2071193	441892	1064.54	-2.805	0.813	0.62	23.0	14.0	366.29	15.0	9.0	InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1	GMCGZPQYTRHQRU-DKWQWWTLSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC102027	KQZCLLYCIUQNDV-DHRNLIRCSA-N	n.a.	n.a.	n.a.	1762.8	-2.789	0.176	0.223	42.0	23.0	648.5	22.0	14.0	InChI=1S/C80H130O42/c1-28-42(86)51(95)56(100)65(110-28)108-25-37-49(93)53(97)64(121-68-57(101)52(96)48(92)36(21-81)113-68)73(114-37)115-38-26-109-67(55(99)50(38)94)118-61-44(88)30(3)112-70(59(61)103)120-63-47(91)35(85)24-107-72(63)122-74(104)80-18-16-75(4,5)20-32(80)31-10-11-40-76(6)14-13-41(77(7,27-82)39(76)12-15-79(40,9)78(31,8)17-19-80)116-71-62(46(90)34(84)23-106-71)119-69-58(102)60(43(87)29(2)111-69)117-66-54(98)45(89)33(83)22-105-66/h10,28-30,32-73,81-103H,11-27H2,1-9H3/t28-,29-,30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49-,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,76+,77-,78-,79-,80-/m0/s1	KQZCLLYCIUQNDV-DHRNLIRCSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@H]2CO[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2[C@H]([C@H](C)O[C@@H]([C@H]2O)O[C@H]2[C@@H]([C@H](CO[C@@H]2OC(=O)[C@@]23CCC(C)(C)C[C@H]3C3=CC[C@H]4[C@]5(C)CC[C@@H]([C@@](C)(CO)[C@H]5CC[C@]4(C)[C@@]3(C)CC2)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O1)O)O)O
NPC102028	1-O-[Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl]-8-Hydroxy-3,5-Dimethoxyxanthone	8-hydroxy-3,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one	CHEMBL2409394	71745144	612.17	-3.238	-0.343	-0.336	16.0	8.0	247.43	8.0	5.0	InChI=1S/C27H32O16/c1-37-9-5-12-17(20(32)16-10(29)3-4-11(38-2)25(16)40-12)13(6-9)41-27-24(36)22(34)19(31)15(43-27)8-39-26-23(35)21(33)18(30)14(7-28)42-26/h3-6,14-15,18-19,21-24,26-31,33-36H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1	AHBKLQCFFXMAJT-YUMVGKRXSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(=O)c3c(o4)c(OC)ccc3O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC102044	Eryvarin K	(6aR,11aR)-8-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	CHEMBL1079408	11187348	354.15	-4.046	3.694	5.036	5.0	2.0	68.15	3.0	4.0	InChI=1S/C21H22O5/c1-11(2)4-5-12-6-14-18(8-16(12)22)25-10-15-13-7-20(24-3)17(23)9-19(13)26-21(14)15/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21-/m0/s1	CVUYVQZALVRDIK-BTYIYWSLSA-N	CC(=CCc1cc2c(cc1O)OC[C@H]1c3cc(c(cc3O[C@@H]21)O)OC)C
NPC10205	Scrophuloside B	[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL2436433	11503806	474.15	-3.388	1.666	1.814	10.0	4.0	151.98	9.0	3.0	InChI=1S/C24H26O10/c1-13(25)15-6-9-17(18(11-15)31-2)33-24-23(30)22(29)21(28)19(34-24)12-32-20(27)10-5-14-3-7-16(26)8-4-14/h3-11,19,21-24,26,28-30H,12H2,1-2H3/b10-5+/t19-,21-,22+,23-,24-/m1/s1	ZZDJNPFVWSOKTO-TULNHCNLSA-N	COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C
NPC102058	KSOWHVQOWQYKAL-RDZBXBSQSA-N	n.a.	n.a.	46206549	452.13	-2.624	0.107	0.864	11.0	7.0	186.37	6.0	3.0	InChI=1S/C21H24O11/c1-30-11-5-8(3-4-9(11)23)16(25)14-10(24)6-12(31-2)15(18(14)27)21-20(29)19(28)17(26)13(7-22)32-21/h3-6,13,17,19-24,26-29H,7H2,1-2H3/t13-,17-,19+,20-,21+/m1/s1	KSOWHVQOWQYKAL-RDZBXBSQSA-N	COc1cc(ccc1O)C(=O)c1c(cc(c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O
NPC102060	DSIMBHGLGKGFRL-TWSYMNKQSA-N	n.a.	n.a.	101204872	1030.53	-3.44	2.162	2.153	21.0	11.0	314.83	10.0	10.0	InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,47-,48+,49-,50-,51+/m0/s1	DSIMBHGLGKGFRL-TWSYMNKQSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1
NPC102063	YUXPMUIKXCUNQY-ICDHCYMKSA-N	n.a.	n.a.	n.a.	840.41	-3.519	1.776	1.458	17.0	8.0	256.66	10.0	8.0	InChI=1S/C42H64O17/c1-19-36(59-38-35(50)33(48)31(46)26(58-38)18-54-37-34(49)32(47)30(45)25(16-43)57-37)24(52-4)15-29(55-19)56-22-6-9-40(2)21(14-22)5-11-42-12-7-23(20-13-28(44)53-17-20)41(3,39(42)51)10-8-27(40)42/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,40+,41-,42+/m1/s1	YUXPMUIKXCUNQY-ICDHCYMKSA-N	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]34CC[C@H](C5=CC(=O)OC5)[C@@](C)(CC[C@H]23)C4=O)C1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC102067	BOMINIHNGZWSLU-UHFFFAOYSA-N	n.a.	n.a.	10600127	462.15	-8.603	4.697	6.395	5.0	2.0	74.43	2.0	8.0	InChI=1S/C31H18N4O/c36-31(25-17-9-1-5-13-21(17)32-27-19-11-3-7-15-23(19)34-29(25)27)26-18-10-2-6-14-22(18)33-28-20-12-4-8-16-24(20)35-30(26)28/h1-16,34-35H	BOMINIHNGZWSLU-UHFFFAOYSA-N	c1ccc2c(c1)c(c1c(c3ccccc3[nH]1)n2)C(=O)c1c2ccccc2nc2c3ccccc3[nH]c12
NPC102068	ZYDDITZPGFXQSD-QKFRQTJPSA-N	n.a.	n.a.	11527214	594.14	-4.328	1.026	1.802	13.0	11.0	240.99	3.0	6.0	InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1	ZYDDITZPGFXQSD-QKFRQTJPSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(c([C@@H]3c4c(cc(cc4O[C@H](c4cc(c(c(c4)O)O)O)[C@H]3O)O)O)c2O1)O)O)O)O)O
NPC102078	2-Amino-4,7-Dioxo-1,8-Dihydropteridine-6-Carboxylic Acid	2-amino-4,7-dioxo-1,8-dihydropteridine-6-carboxylic acid	CHEMBL567987	229078	223.03	-2.794	-1.326	-2.43	9.0	5.0	155.55	1.0	2.0	InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14)	WFICTSPBINOLJT-UHFFFAOYSA-N	OC(=O)c1nc2c(O)nc(=N)[nH]c2[nH]c1=O
NPC102086	WZHCAAJIMBUYAS-XEFBBIKRSA-N	n.a.	n.a.	n.a.	640.24	-2.117	-0.175	0.807	15.0	9.0	237.45	8.0	5.0	InChI=1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,25-,29+,30+/m0/s1	WZHCAAJIMBUYAS-XEFBBIKRSA-N	Cc1c(c(C)c(c2[C@H](C[C@H](c3ccc(cc3)OC)Oc12)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC102088	11,21-Dioxo-2Beta,3Beta,15Alpha-Trihydroxyurs-12-Ene-2-O-Beta-D-Glucopyranoside	(1R,2S,4aS,6S,6aR,6aS,6bR,8aR,10R,11S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-3,13-dione	CHEMBL1077503	44478676	648.39	-3.444	1.292	2.155	10.0	6.0	173.98	3.0	6.0	InChI=1S/C36H56O10/c1-16-17(2)25-18-11-19(38)29-34(6)13-21(45-31-28(43)27(42)26(41)22(15-37)46-31)30(44)32(3,4)23(34)9-10-35(29,7)36(18,8)24(40)14-33(25,5)12-20(16)39/h11,16-17,21-31,37,40-44H,9-10,12-15H2,1-8H3/t16-,17-,21-,22+,23-,24-,25-,26+,27-,28+,29+,30-,31+,33+,34-,35+,36-/m0/s1	FKHLQJPIXQUHHY-VAHYPXJQSA-N	C[C@H]1[C@H](C)[C@H]2C3=CC(=O)[C@@H]4[C@@]5(C)C[C@@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@H](C[C@@]2(C)CC1=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC10209	NIFRPWXJGCHSOO-VKGNHKAUSA-N	n.a.	n.a.	11972425	282.15	-4.188	1.718	2.372	5.0	1.0	64.99	0.0	4.0	InChI=1S/C18H22O9/c1-9-15(22)16(26-10(2)19)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15+,16+,17+,18+/m0/s1	NIFRPWXJGCHSOO-VKGNHKAUSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@H](O)O1)OC(=O)/C=C/c1ccc(c(c1)OC)O)OC(=O)C)O
NPC102091	WWRCMNKATXZARA-UHFFFAOYSA-N	n.a.	n.a.	10703	134.11	-3.653	3.928	3.838	0.0	0.0	0.0	1.0	1.0	InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3	WWRCMNKATXZARA-UHFFFAOYSA-N	CC(C)c1ccccc1C
NPC1021	VYUNCIDAMBNEFU-HGUPHKDTSA-N	n.a.	n.a.	91895419	458.38	-5.261	4.555	5.298	3.0	3.0	60.69	1.0	5.0	InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1	VYUNCIDAMBNEFU-HGUPHKDTSA-N	CC1(C)[C@@H]2CC=C3C[C@]4(C)CC[C@@H]5[C@](C)(CC[C@H]([C@]5(C)CO)O)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@H]1O
NPC102100	KDPFMRXIVDLQKX-IZZDOVSWSA-N	n.a.	n.a.	5316216	470.16	-3.525	2.126	4.203	9.0	6.0	156.91	4.0	4.0	InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+	KDPFMRXIVDLQKX-IZZDOVSWSA-N	CC(C)C1CC(=O)C(C)CC/C=C(\C)/CC1=O
NPC10211	MEEONOMPSMYAQO-MBEOCFQISA-N	n.a.	n.a.	16058264	840.68	-4.216	7.651	11.983	7.0	3.0	105.45	26.0	5.0	InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16-/t38-,39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1	MEEONOMPSMYAQO-MBEOCFQISA-N	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@H]34)C2)O1)O)O)O
NPC102114	ZMMKVDBZTXUHFO-UHFFFAOYSA-M	n.a.	n.a.	23711819	198.05	-0.374	-0.557	-0.401	5.0	4.0	97.99	3.0	1.0	InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1	ZMMKVDBZTXUHFO-UHFFFAOYSA-M	c1cc(c(cc1CC(C(=O)O)O)O)[O-].[Na+]
NPC102117	MRGRBSUIYSKSGN-ZTQYRXBVSA-N	n.a.	n.a.	n.a.	444.29	-4.056	1.853	2.57	5.0	2.0	91.67	6.0	4.0	InChI=1S/C27H40O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h6,15-16,18-20,24-25,28-29H,5,7-14H2,1-4H3/t15-,16-,18-,19-,20-,24+,25-,26-,27+/m0/s1	MRGRBSUIYSKSGN-ZTQYRXBVSA-N	C[C@@H](CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C)O)CO
NPC102121	QFLMUASKTWGRQE-FSEIEVOYSA-N	n.a.	n.a.	101228664	1154.27	-4.564	2.125	4.818	24.0	20.0	441.52	7.0	12.0	InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54+,55+,56+,57+/m0/s1	QFLMUASKTWGRQE-FSEIEVOYSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c([C@@H]3c4c(cc(c([C@@H]5c6c(cc(c([C@@H]7c8c(cc(cc8O[C@H](c8ccc(c(c8)O)O)[C@H]7O)O)O)c6O[C@H](c6ccc(c(c6)O)O)[C@H]5O)O)O)c4O[C@H](c4ccc(c(c4)O)O)[C@H]3O)O)O)c2O1)O)O)O)O)O
NPC102123	DKWBPKQHAPBPBK-IIJAWXDASA-N	n.a.	n.a.	16132407	2338.25	-1.9	1.675	3.053	65.0	36.0	1090.03	22.0	18.0	InChI=1S/C102H74O65/c103-33-1-21(2-34(104)59(33)117)88(136)162-82-79-51(156-100(148)85(82)165-91(139)24-7-39(109)62(120)40(110)8-24)19-152-94(142)30-16-48(69(127)75(133)57(30)55-28(97(145)159-79)13-44(114)66(124)73(55)131)154-47-10-25(9-41(111)63(47)121)92(140)166-86-83(163-89(137)22-3-35(105)60(118)36(106)4-22)80-52(157-101(86)149)20-153-95(143)31-17-49(70(128)76(134)58(31)56-29(98(146)160-80)14-45(115)67(125)74(56)132)155-78-32(15-46(116)68(126)77(78)135)99(147)167-87-84(164-90(138)23-5-37(107)61(119)38(108)6-23)81-50(158-102(87)150)18-151-93(141)26-11-42(112)64(122)71(129)53(26)54-27(96(144)161-81)12-43(113)65(123)72(54)130/h1-17,50-52,79-87,100-135,148-150H,18-20H2/t50-,51?,52-,79-,80-,81-,82+,83+,84+,85-,86-,87-,100?,101?,102?/m1/s1	DKWBPKQHAPBPBK-IIJAWXDASA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2C(COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)Oc2cc(cc(c2O)O)C(=O)O[C@@H]2[C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)Oc3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H]([C@H]4[C@@H](COC(=O)c5cc(c(c(c5-c5c(cc(c(c5O)O)O)C(=O)O4)O)O)O)OC3O)OC(=O)c3cc(c(c(c3)O)O)O)OC2O)OC(=O)c2cc(c(c(c2)O)O)O)OC([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)O
NPC102127	FKLUOSPYDPNATQ-OKFFYJQPSA-N	n.a.	n.a.	11395644	406.22	-2.158	-0.42	-0.27	9.0	7.0	160.07	5.0	2.0	InChI=1S/C19H34O9/c1-9(27-17-15(24)14(23)13(22)11(8-20)28-17)5-6-12-18(2,3)7-10(21)16(25)19(12,4)26/h5-6,9-17,20-26H,7-8H2,1-4H3/b6-5+/t9-,10+,11+,12+,13+,14-,15+,16+,17+,19+/m0/s1	FKLUOSPYDPNATQ-OKFFYJQPSA-N	C[C@@H](/C=C/[C@@H]1C(C)(C)C[C@H]([C@H]([C@]1(C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC102128	ZAICENVVVBXBGE-BRLBGBCRSA-N	n.a.	n.a.	6325235	742.41	-3.667	0.694	1.032	14.0	8.0	217.22	5.0	8.0	InChI=1S/C38H62O14/c1-17-5-10-38(48-15-17)18(2)27-24(52-38)12-22-20-6-9-37(46)13-19(11-26(41)36(37,4)21(20)7-8-35(22,27)3)49-34-32(28(42)23(40)16-47-34)51-33-31(45)30(44)29(43)25(14-39)50-33/h17-34,39-46H,5-16H2,1-4H3/t17?,18?,19-,20?,21?,22?,23-,24?,25+,26+,27?,28-,29+,30-,31+,32+,33-,34-,35?,36-,37-,38?/m0/s1	ZAICENVVVBXBGE-BRLBGBCRSA-N	CC1CCC2(C(C)C3C(CC4C5CC[C@@]6(C[C@H](C[C@H]([C@]6(C)C5CCC34C)O)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O2)OC1
NPC102130	DMHADBQKVWXPPM-JXXMNCPBSA-N	n.a.	n.a.	45272262	272.25	-6.393	5.174	5.899	0.0	0.0	0.0	1.0	1.0	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8+,18-10+,19-11+/t20-/m1/s1	DMHADBQKVWXPPM-JXXMNCPBSA-N	CC(C)[C@@H]1/C=C\C(=C\C/C=C(\C)/CC/C=C(\C)/CC1)\C
NPC102144	XZTUSOXSLKTKJQ-LGSQWSTJSA-N	n.a.	n.a.	11875905	374.25	-4.355	3.738	4.182	4.0	3.0	73.83	1.0	5.0	InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18+,19+,21-,22+,23-/m0/s1	XZTUSOXSLKTKJQ-LGSQWSTJSA-N	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](CC[C@]12O)C1=CC(=O)OC1)O
NPC102150	NFENNPKUXFGPST-CFXFEWSOSA-N	n.a.	n.a.	50987574	350.21	-3.283	1.033	1.056	5.0	4.0	97.99	0.0	4.0	InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15?,17-,19+,20?/m0/s1	NFENNPKUXFGPST-CFXFEWSOSA-N	C=C1C2[C@H](C[C@H]3[C@@]4(C)[C@@H](C[C@H](C3(C1=O)[C@H]2O)O)C(C)(C)CC[C@@H]4O)O
NPC102156	ZHWDSUNHEWADAB-UJTCPHDRSA-N	n.a.	CHEMBL1651033	53323547	474.37	-4.93	5.004	5.864	4.0	1.0	55.76	2.0	5.0	InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1	ZHWDSUNHEWADAB-UJTCPHDRSA-N	O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C
NPC102158	PRYXPGFZVGZNBL-GCZMORHFSA-N	n.a.	n.a.	11392484	302.22	-4.972	4.234	4.811	2.0	2.0	40.46	1.0	3.0	InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18?,20+/m0/s1	PRYXPGFZVGZNBL-GCZMORHFSA-N	CC(C)c1cc2CCC3C(C)(C)C[C@@H](C[C@]3(C)c2cc1O)O
NPC102162	XDJJQGUABGVLLV-ZOWXZIJZSA-N	n.a.	n.a.	101615177	220.18	-3.154	3.522	3.767	1.0	1.0	20.23	2.0	2.0	InChI=1S/C15H24O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m0/s1	XDJJQGUABGVLLV-ZOWXZIJZSA-N	C=C(C)[C@@H]1CCC(=C2CC[C@H](C)[C@@H]2C1)CO
NPC102165	LYRBFJCNZKRZPT-SUXZVHRBSA-N	n.a.	n.a.	5321534	650.33	-4.103	3.853	3.822	7.0	0.0	56.33	1.0	13.0	InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3/b22-2-/t24-,25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1	LYRBFJCNZKRZPT-SUXZVHRBSA-N	C/C=C\1/CN2[C@H](C[C@@]34c5ccccc5N5C(=O)C=C[C@@H]([C@H]1C[C@H]23)[C@@H]45)[C@H]1[C@H]2[C@@H]3[C@H]4C[C@H]5[C@@]6(CCN5CC4=CCO2)c2ccccc2N([C@@H]36)C1=O
NPC102167	ZDZOTLJHXYCWBA-VCVYQWHSSA-N	n.a.	n.a.	148124	807.35	-4.244	2.278	3.712	15.0	4.0	221.29	14.0	6.0	InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1	ZDZOTLJHXYCWBA-VCVYQWHSSA-N	CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O
NPC102172	CKHNDLWTFRQLAJ-UAJZKUBTSA-N	n.a.	n.a.	n.a.	224.18	-4.003	4.275	4.893	2.0	0.0	26.3	5.0	1.0	InChI=1S/C22H34Br2O4/c1-13(25)27-21(9-7-15(23)19(2,3)12-21)11-14-5-10-22-16(24)6-8-20(4,17(14)22)28-18(22)26/h14-18,26H,5-12H2,1-4H3/t14-,15-,16-,17+,18+,20+,21-,22-/m0/s1	CKHNDLWTFRQLAJ-UAJZKUBTSA-N	CC(=O)O[C@@]1(CC[C@@H](C(C)(C)C1)Br)C[C@@H]1CC[C@]23[C@H](CC[C@](C)([C@@H]12)O[C@H]3O)Br
NPC102177	MTYFENJTEZHZIP-VWLOTQADSA-N	n.a.	n.a.	11203291	526.16	-4.371	3.159	4.282	8.0	5.0	130.84	3.0	8.0	InChI=1S/C32H22N4O4/c37-29-26(20-14-33-22-10-4-1-8-17(20)22)27(21-15-34-23-11-5-2-9-18(21)23)30(38)32(29)28-19(13-25(36-32)31(39)40)16-7-3-6-12-24(16)35-28/h1-12,14-15,25,33-36H,13H2,(H,39,40)/t25-/m0/s1	MTYFENJTEZHZIP-VWLOTQADSA-N	c1ccc2c(c1)c(c[nH]2)C1=C(c2c[nH]c3ccccc23)C(=O)C2(c3c(C[C@@H](C(=O)O)N2)c2ccccc2[nH]3)C1=O
NPC102181	SOSLMHZOJATCCP-RKWUQAGCSA-N	n.a.	n.a.	11968667	432.11	-4.24	1.606	1.565	10.0	6.0	170.05	3.0	4.0	InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21+/m1/s1	SOSLMHZOJATCCP-RKWUQAGCSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O
NPC102186	JPFWQSOKCZNQKX-VKLSTLATSA-N	n.a.	n.a.	6325487	1086.52	-2.724	0.289	0.501	23.0	12.0	367.81	12.0	9.0	InChI=1S/C53H82O23/c1-22-30(57)32(59)34(61)44(70-22)73-38-25(56)20-69-43(36(38)63)75-40-39(74-45-35(62)33(60)31(58)26(19-54)71-45)37(64)46(76-41(40)42(65)66)72-29-11-12-49(4)27(50(29,5)21-55)10-13-52(7)28(49)9-8-23-24-18-48(2,3)14-16-53(24,47(67)68)17-15-51(23,52)6/h8,21-22,24-41,43-46,54,56-64H,9-20H2,1-7H3,(H,65,66)(H,67,68)/t22-,24?,25+,26+,27?,28?,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,41-,43-,44-,45-,46+,49-,50+,51?,52+,53-/m0/s1	JPFWQSOKCZNQKX-VKLSTLATSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O[C@@H]1[C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@@]5(CCC43C)C(=O)O)[C@@]2(C)C=O)O[C@@H]1C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC10220	SLUXXEHSJSKZNN-UHFFFAOYSA-N	n.a.	n.a.	3086565	532.46	-7.439	4.968	11.798	4.0	0.0	44.76	31.0	0.0	InChI=1S/C31H65O4P/c1-4-7-10-13-16-19-22-25-28-31-35-36(32,33-29-26-23-20-17-14-11-8-5-2)34-30-27-24-21-18-15-12-9-6-3/h4-31H2,1-3H3	SLUXXEHSJSKZNN-UHFFFAOYSA-N	CCCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC
NPC102206	GJZNAEFHIYPPEM-HUXSOILUSA-N	n.a.	n.a.	10889945	237.14	-0.936	0.978	0.732	4.0	2.0	52.93	2.0	2.0	InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12-,13-/m1/s1	GJZNAEFHIYPPEM-HUXSOILUSA-N	C[C@@H]1[C@H]([C@@H]([C@@H](c2ccc(cc2)OC)N1C)O)O
NPC102216	2',3,5-Trihydroxybibenzyl	5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol	CHEMBL474628	442699	230.09	-2.087	3.17	2.804	3.0	3.0	60.69	3.0	2.0	InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2	QNLYZTMYRVYPMN-UHFFFAOYSA-N	Oc1cc(CCc2ccccc2O)cc(c1)O
NPC102217	IRDFGGRWKUKANK-WUCCLRPBSA-N	n.a.	n.a.	6428444	612.46	-4.897	4.346	6.485	8.0	6.0	143.75	26.0	2.0	InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15-/m0/s1	IRDFGGRWKUKANK-WUCCLRPBSA-N	CC(=CCCC(C)[C@]12CC[C@@](C)(C2C1)O)C
NPC102223	KJJSHRRLRCGALL-SNZIKGKMSA-N	n.a.	n.a.	23642503	385.23	-3.751	1.326	1.857	5.0	2.0	70.0	3.0	6.0	InChI=1S/C23H31NO4/c1-13-10-24-11-15-5-3-14-4-6-16-17(20(26)28-2)9-22(19(14)16)21(15,12-25)8-7-18(13)23(22,24)27/h7-8,13,15-18,25,27H,3-6,9-12H2,1-2H3/t13-,15-,16-,17-,18-,21-,22-,23-/m1/s1	KJJSHRRLRCGALL-SNZIKGKMSA-N	C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@@]45[C@]3(C=C[C@H]1[C@]24O)CO)C(=O)OC
NPC102227	YRWXTCHFJFCDPP-AEJBIRJGSA-N	n.a.	n.a.	n.a.	436.25	-2.558	1.872	1.665	7.0	3.0	113.29	5.0	3.0	InChI=1S/C24H36O7/c1-12-16-10-24(22(5,6)29)11-18(28)13(2)19(24)20(30-14(3)25)21(31-15(4)26)23(16,7)9-8-17(12)27/h16-18,20-21,27-29H,1,8-11H2,2-7H3/t16-,17+,18+,20-,21+,23-,24+/m1/s1	YRWXTCHFJFCDPP-AEJBIRJGSA-N	C=C1[C@H]2C[C@@]3(C[C@@H](C(=C3[C@H]([C@@H]([C@]2(C)CC[C@@H]1O)OC(=O)C)OC(=O)C)C)O)C(C)(C)O
NPC102253	20(R)-Protopanaxatriol	(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol	CHEMBL3634637	9847853	476.39	-4.717	4.807	5.015	4.0	4.0	80.92	4.0	4.0	InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1	SHCBCKBYTHZQGZ-DLHMIPLTSA-N	CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C
NPC102256	Schizandrin	n.a.	CHEMBL253688	3001664	432.21	-3.439	3.131	3.112	7.0	1.0	75.61	6.0	3.0	InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1	YEFOAORQXAOVJQ-RZFZLAGVSA-N	COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[C@@H]([C@@](C2)(C)O)C
NPC102266	NSMUHPMZFPKNMZ-VBYMZDBQSA-M	n.a.	n.a.	46926108	884.55	-5.499	8.319	11.893	10.0	4.0	149.9	23.0	6.0	InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1	NSMUHPMZFPKNMZ-VBYMZDBQSA-M	C=Cc1c(C)c2=CC3=NC(=C4[C@H](C(=O)C5=C(C)C(=CC6=C(CC)C(=CO)C(=N6)C=c1[n-]2)N=C45)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2]
NPC102277	(-)-Silychristin	(2R,3R)-3,5,7-trihydroxy-2-[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one	CHEMBL589325	12442785	482.12	-4.879	1.876	1.745	10.0	6.0	166.14	4.0	5.0	InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24+/m0/s1	BMLIIPOXVWESJG-KEDVUCMTSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO)c2cc(cc(c2O1)O)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O
NPC102278	DCFSJMWNJKXQCQ-VNZLPVGKSA-N	n.a.	n.a.	n.a.	320.16	-4.045	2.626	2.515	5.0	0.0	65.74	3.0	2.0	InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3/b10-6+/t11-,14+,18+/m1/s1	DCFSJMWNJKXQCQ-VNZLPVGKSA-N	C/C/1=C\[C@@H](C[C@@H](C)[C@@H](C(=O)c2c(C)coc2C1)OC(=O)C)OC
NPC102280	LQRHGTVFFPMWCG-BDHPMLJSSA-N	n.a.	CHEMBL2431896	73353883	544.14	-3.603	2.763	3.46	10.0	7.0	169.3	2.0	7.0	InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27+,29+,30-/m1/s1	LQRHGTVFFPMWCG-BDHPMLJSSA-N	Oc1ccc(cc1)[C@@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O
NPC102281	JRBUVHZXBJFVBZ-UHFFFAOYSA-N	n.a.	n.a.	5312666	276.21	-5.287	2.862	6.071	2.0	1.0	37.3	11.0	0.0	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,12-17H2,1H3,(H,19,20)/p-1	JRBUVHZXBJFVBZ-UHFFFAOYSA-N	CCCCCCCC#CC#CCCCCCCC(=O)[O-]
NPC102285	BTXKAWICQLJRID-UHFFFAOYSA-N	n.a.	n.a.	182622	244.11	-5.421	3.647	3.692	3.0	0.0	39.44	3.0	2.0	InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3	BTXKAWICQLJRID-UHFFFAOYSA-N	C=CC(C)(C)c1cc2ccc(cc2oc1=O)OC
NPC10229	HCKBBCZNQQSLQT-UHFFFAOYSA-N	n.a.	n.a.	5491475	228.25	-5.033	5.007	5.612	1.0	1.0	20.23	10.0	0.0	InChI=1S/C32H22O14/c1-43-31-27(42)24-19(39)10-18(38)23(30(24)46-28(31)11-3-5-14(34)16(36)7-11)21-13(4-6-15(35)25(21)40)29-32(44-2)26(41)22-17(37)8-12(33)9-20(22)45-29/h3-10,33-40H,1-2H3	HCKBBCZNQQSLQT-UHFFFAOYSA-N	COc1c(=O)c2c(cc(c(c3c(ccc(c3O)O)c3c(c(=O)c4c(cc(cc4o3)O)O)OC)c2oc1c1ccc(c(c1)O)O)O)O
NPC102292	COTLKOPMPRAKRJ-NGZXWKFYSA-N	n.a.	CHEMBL2337574	10614344	302.22	-4.789	3.912	3.883	2.0	1.0	37.3	0.0	4.0	InChI=1S/C20H30O2/c1-12-13-6-7-15-19(4)10-5-9-18(2,3)14(19)8-11-20(15,16(12)21)17(13)22/h13-15,17,22H,1,5-11H2,2-4H3/t13-,14-,15+,17-,19-,20-/m1/s1	COTLKOPMPRAKRJ-NGZXWKFYSA-N	C=C1[C@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)CC[C@H]1[C@@]3(C)CCCC1(C)C
NPC102304	DDRIMXADTYBMJR-CSMHCCOUSA-N	n.a.	n.a.	10749706	172.07	-1.144	-1.01	-0.548	4.0	2.0	66.76	0.0	2.0	InChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7+,8+/m1/s1	DDRIMXADTYBMJR-CSMHCCOUSA-N	C1CO[C@H]2CC(=O)C[C@H]([C@@]12O)O
NPC102305	XFYYJHYSDXQMAE-OAHLLOKOSA-N	n.a.	n.a.	n.a.	359.12	-6.059	3.499	4.333	5.0	2.0	71.55	2.0	5.0	InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)/t15-/m1/s1	XFYYJHYSDXQMAE-OAHLLOKOSA-N	c1ccc2c(c1)c1cc3c(cc1c(n2)O)O[C@H](Cc1ccc(cc1)O)CO3
NPC102313	Epilubimin	(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde	CHEMBL2270656	21594965	236.18	-2.458	2.384	2.51	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+/m1/s1	CEVNHRPKRNTGKO-MRLBHPIUSA-N	C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)C[C@@H](C[C@H]2C=O)O
NPC102316	Physalin O	n.a.	CHEMBL492224	44577489	528.2	-4.383	0.724	1.242	10.0	3.0	156.66	0.0	7.0	InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1	QFAOFAWTSOFSQA-HRLARMCRSA-N	O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)[C@H]1C)C
NPC10232	Strophanthidol	3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CHEMBL1628279	258412	406.24	-2.978	1.002	1.448	6.0	5.0	114.29	2.0	5.0	InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1	ZNDMLUUNNNHNKC-HZXDTFASSA-N	C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(C[C@H](CC[C@]34CO)O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O
NPC102323	PEFASEPMJYRQBW-IYAQIDNUSA-N	n.a.	n.a.	n.a.	740.22	-3.71	-0.25	-0.142	19.0	11.0	308.12	8.0	6.0	InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+,21+,23+,24-,25-,26+,27-,28+,31+,32+,33-/m0/s1	PEFASEPMJYRQBW-IYAQIDNUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](C)O2)O)O)O)O)O)O)O)O1)O)O)O
NPC102328	MBERTEPRJGSNKJ-ZXRYJGQHSA-N	n.a.	n.a.	102090249	838.3	-3.427	3.67	9.009	12.0	8.0	222.26	6.0	8.0	InChI=1S/C50H46O12/c1-22(2)7-9-30-44(59)43-39(58)19-37(56)40(49(43)61-46(30)28-10-8-26(51)15-34(28)53)25-13-24(5)20-50(6,21-25)12-11-29-35(54)18-38(57)42-45(60)33-17-31(23(3)4)32-14-27(52)16-36(55)41(32)48(33)62-47(29)42/h7-8,10-16,18-19,25,51-58H,9,17,20-21H2,1-6H3/b12-11+/t25-,50+/m0/s1	MBERTEPRJGSNKJ-ZXRYJGQHSA-N	CC(=CCc1c(=O)c2c(cc(c([C@H]3C=C(C)C[C@@](C)(/C=C/c4c(cc(c5c(=O)c6CC(=C(C)C)c7cc(cc(c7-c6oc45)O)O)O)O)C3)c2oc1c1ccc(cc1O)O)O)O)C
NPC10233	IFWUZPCVJHANEI-CFNYOJBDSA-N	n.a.	n.a.	n.a.	468.32	-3.853	3.973	6.08	4.0	2.0	74.6	9.0	4.0	InChI=1S/C30H44O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9-11,20,22-24H,1,7-8,12-18H2,2-6H3,(H,31,32)(H,33,34)/p-2/b21-9-/t20-,22-,23-,24+,27-,28+,29-,30+/m1/s1	IFWUZPCVJHANEI-CFNYOJBDSA-N	C=C(C)[C@H]1C=C[C@H]2[C@]3(C)CC[C@H]([C@H](C)CC/C=C(/C)\C(=O)[O-])[C@@]3(C)CC[C@@]32C[C@]13CCC(=O)[O-]
NPC102330	GJCMFIRSMWNKEA-WQENPGRGSA-N	n.a.	n.a.	11508313	336.23	-3.947	2.812	3.109	4.0	1.0	55.76	0.0	4.0	InChI=1S/C20H32O4/c1-13-14(21)10-15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)11-16(22)23-12-19/h13,15-16,22H,5-12H2,1-4H3/t13-,15+,16+,18+,19+,20-/m1/s1	GJCMFIRSMWNKEA-WQENPGRGSA-N	C[C@@H]1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC[C@@]1(C[C@@H](O)OC1)O2
NPC102332	FDABVSXGAMFQQH-UHFFFAOYSA-N	n.a.	n.a.	362563	596.29	-2.643	4.0	4.222	8.0	3.0	94.86	8.0	6.0	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	FDABVSXGAMFQQH-UHFFFAOYSA-N	CN1CCc2cc(c(cc2C1Cc1ccc(cc1)Oc1cc(ccc1O)CC1c2cc(c(cc2CCN1C)OC)O)O)OC
NPC102335	VWQNTRNACRFUCQ-DUXPYHPUSA-N	n.a.	n.a.	102261219	260.0	-1.166	-0.2	-0.331	7.0	3.0	121.13	4.0	1.0	InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+	VWQNTRNACRFUCQ-DUXPYHPUSA-N	c1cc(c(cc1/C=C/C(=O)O)OS(=O)(=O)O)O
NPC102336	Cryptomeridiol	(1R,4aR,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol	CHEMBL1288770	52940854	240.21	-3.042	3.172	3.027	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11?,12-,14-,15-/m1/s1	LKKDASYGWYYFIK-ZJPTYJIISA-N	CC(C)(C1CC[C@@]2(C)CCC[C@](C)([C@@H]2C1)O)O
NPC102338	Corynanrheidine	methyl (E)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate	CHEMBL60533	3000341	368.21	-3.931	3.801	3.948	5.0	1.0	54.56	5.0	4.0	InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1	NMLUOJBSAYAYEM-QALMDFCDSA-N	CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC
NPC102352	Eurycomalide A	n.a.	CHEMBL1079671	46878939	350.17	-3.363	0.686	1.052	6.0	3.0	104.06	0.0	4.0	InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h6-8,10,12-16,20,22-23H,5H2,1-4H3/t7-,8-,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1	ROIUBSDBUACGGP-HNPWBXESSA-N	O[C@H]1C[C@@H](C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C
NPC102358	WMVFFRXSRDHDPV-LEIMWKHHSA-N	n.a.	n.a.	n.a.	429.36	-5.155	4.988	5.29	3.0	2.0	43.7	2.0	5.0	InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-26,30-31H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25+,26+,27+,28-/m0/s1	WMVFFRXSRDHDPV-LEIMWKHHSA-N	C[C@H]1CC[C@H]([C@@H](C)[C@@H]2C=C[C@H]3[C@@H]4C[C@H]([C@H]5C[C@H](CC[C@]5(C)[C@H]4C[C@@]3(C)C2)O)O)N(C)C1
NPC102366	YADUGDLSXPPFIP-GFUJKPJOSA-N	n.a.	n.a.	n.a.	697.66	-2.463	5.318	13.01	6.0	5.0	110.02	41.0	0.0	InChI=1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49)/t39-,40-,41+,42-/m0/s1	YADUGDLSXPPFIP-GFUJKPJOSA-N	CCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@@H](CO)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O
NPC102367	Fischerosides B	n.a.	CHEMBL1813582	53360348	704.27	-2.623	0.824	2.111	15.0	8.0	249.97	9.0	6.0	InChI=1S/C35H44O15/c1-14-6-23-33(45,29(14)43)11-17(7-19-28-32(4,5)34(28,50-16(3)36)10-15(2)35(19,23)46)12-48-31-27(42)26(41)25(40)22(49-31)13-47-30(44)18-8-20(37)24(39)21(38)9-18/h6-9,15,19,22-23,25-28,31,37-42,45-46H,10-13H2,1-5H3/t15-,19+,22-,23-,25-,26+,27-,28-,31-,33-,34+,35-/m1/s1	HILKKSGKHWLFAN-QWOHJRRRSA-N	CC1=C[C@@H]2[C@](CC(=C[C@H]3[C@@H]4C(C)(C)[C@@]4(C[C@@H](C)[C@]23O)OC(=O)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c3cc(c(c(c3)O)O)O)O2)O)O)O)(C1=O)O
NPC102370	XPYRMWZAUHBOPE-UHFFFAOYSA-N	n.a.	n.a.	5206826	346.18	-4.165	2.605	4.17	5.0	3.0	94.83	1.0	3.0	InChI=1S/C20H26O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,21-22,24-25H,6-8H2,1-5H3	XPYRMWZAUHBOPE-UHFFFAOYSA-N	CC(C)c1c(c2c(c(c1O)O)C1(C)CCCC(C)(C)C1=C(C2=O)O)O
NPC102372	Teuvincenone D	n.a.	CHEMBL1287907	14467641	328.17	-3.876	2.673	3.756	4.0	3.0	73.83	0.0	5.0	InChI=1S/C20H24O4/c1-9-6-11-16(22)14-12(21)7-13-19(2,5-4-10-8-20(10,13)3)15(14)17(23)18(11)24-9/h9-10,13,22-23H,4-8H2,1-3H3/t9-,10-,13+,19-,20+/m0/s1	GPIGVCZXQKXKDE-UENNIIOHSA-N	C[C@H]1Cc2c(c3C(=O)C[C@@H]4[C@](C)(CC[C@H]5C[C@@]45C)c3c(c2O1)O)O
NPC102384	WTWZFOPHJSERHR-XDHOZWIPSA-N	n.a.	n.a.	14060723	350.22	-3.972	4.977	6.779	2.0	2.0	40.46	8.0	2.0	InChI=1S/C24H30O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-12,16-17,25-26H,7,9,13-15H2,1-3H3/b19-12+	WTWZFOPHJSERHR-XDHOZWIPSA-N	CC(=CCC/C(=C/Cc1c(cc(CCc2ccccc2)cc1O)O)/C)C
NPC102388	TWAONCHXNZRCCW-UHFFFAOYSA-N	n.a.	n.a.	3082639	186.05	-1.075	0.065	-0.298	5.0	2.0	79.9	3.0	1.0	InChI=1S/C8H10O5/c1-2-12-4-6-8(11)7(10)5(9)3-13-6/h3,9,11H,2,4H2,1H3	TWAONCHXNZRCCW-UHFFFAOYSA-N	CCOCc1c(c(=O)c(co1)O)O
NPC102390	CAVBUGMAOTUZCY-BAONBLBSSA-N	n.a.	n.a.	91666328	480.25	-4.674	3.905	4.518	6.0	1.0	89.9	5.0	4.0	InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)24(31)23(29)25(16)34-19(4)30/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23+,24-,25-,29+/m0/s1	CAVBUGMAOTUZCY-BAONBLBSSA-N	C/C/1=C/C[C@H]2[C@@H](/C=C(\C)/C(=O)[C@]3(C[C@H](C)[C@@H]([C@@H]3[C@H]1OC(=O)C)O)OC(=O)c1ccccc1)C2(C)C
NPC102396	JOWYQHXQROUWMG-LYVOBZOBSA-N	n.a.	n.a.	21577105	438.23	-3.4	1.526	0.822	8.0	6.0	139.84	9.0	2.0	InChI=1S/C23H34O8/c1-13(5-4-6-14(2)11-24)7-8-16-10-17(26)15(3)9-18(16)30-23-22(29)21(28)20(27)19(12-25)31-23/h6-7,9-10,19-29H,4-5,8,11-12H2,1-3H3/b13-7+,14-6-/t19-,20-,21+,22-,23-/m1/s1	JOWYQHXQROUWMG-LYVOBZOBSA-N	C/C(=C\Cc1cc(c(C)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)/CC/C=C(/C)\CO
NPC102404	PJSJOBWZHSICRC-FDFVQJQPSA-N	n.a.	n.a.	n.a.	248.14	-2.579	2.716	2.037	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-14,16H,1,4-5H2,2-3H3/t9-,10+,11-,12-,13+,14+/m1/s1	PJSJOBWZHSICRC-FDFVQJQPSA-N	C=C1CC[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2C(=C[C@H]([C@@H]12)O)C
NPC10241	DWSFAVOTORHAAL-UHFFFAOYSA-N	n.a.	n.a.	53477803	474.14	-1.097	-0.634	-0.986	13.0	9.0	226.83	4.0	4.0	InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3	DWSFAVOTORHAAL-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
NPC102413	RVEKLXYYCHAMDF-AOSYACOCSA-N	n.a.	n.a.	5282787	252.21	-4.183	3.749	5.033	2.0	1.0	37.3	12.0	0.0	InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/b5-4+,8-7+	RVEKLXYYCHAMDF-AOSYACOCSA-N	CCC/C=C/C/C=C/CCCCCCCC(=O)O
NPC102421	GTBMZVZPTWKFDK-VXKWHMMOSA-N	n.a.	n.a.	101702544	646.2	-8.425	3.74	6.263	11.0	1.0	108.39	3.0	11.0	InChI=1S/C37H30N2O9/c1-42-33-23(40)4-2-17-10-21-27-19(12-25-35(47-15-44-25)31(27)29(17)33)6-8-38(21)37(41)39-9-7-20-13-26-36(48-16-45-26)32-28(20)22(39)11-18-3-5-24-34(30(18)32)46-14-43-24/h2-5,12-13,21-22,40H,6-11,14-16H2,1H3/t21-,22-/m0/s1	GTBMZVZPTWKFDK-VXKWHMMOSA-N	COc1c(ccc2C[C@H]3c4c(CCN3C(=O)N3CCc5cc6c(c7-c8c(ccc9c8OCO9)C[C@H]3c57)OCO6)cc3c(c4-c12)OCO3)O
NPC102426	SCANIPNDFBXCDO-VBCRDMQMSA-N	n.a.	CHEMBL401904	24770661	500.39	-5.645	5.328	7.613	4.0	2.0	66.76	6.0	5.0	InChI=1S/C32H52O4/c1-19(2)10-9-11-20(3)22-14-15-30(8)24-13-12-23-28(5,6)26(35)25(34)27(36-21(4)33)32(23)18-31(24,32)17-16-29(22,30)7/h10,20,22-27,34-35H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25+,26+,27+,29-,30+,31+,32-/m1/s1	SCANIPNDFBXCDO-VBCRDMQMSA-N	CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](OC(=O)C)[C@@H](O)[C@@H](C2(C)C)O)C)C)C
NPC102439	Kizuta Cirensenoside O Saponin K3	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL540943	171596	942.52	-3.513	1.868	2.385	18.0	11.0	294.98	10.0	8.0	InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(51)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-21H2,1-7H3/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1	YGSBJLPWANWGED-HYXYOFMCSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
NPC102449	RTATXGUCZHCSNG-TYSPDFDMSA-N	n.a.	n.a.	24211973	594.16	-3.819	0.071	-0.081	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20+,21+,22?,23?,26+,27-/m0/s1	RTATXGUCZHCSNG-TYSPDFDMSA-N	CC1[C@@H]([C@H](C([C@H](OCC2[C@H]([C@H](C([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O)O)O)O)O)O1)O)O)O
NPC102451	NIDGSFJPVYDWLY-KKWMXKHBSA-N	n.a.	n.a.	102441211	276.14	-3.751	2.231	2.294	4.0	1.0	55.76	1.0	4.0	InChI=1S/C16H20O4/c1-7-9-5-12(9)15(3)10(7)6-11-8(2)13(17)20-16(11,19-4)14(15)18/h9-10,12,14,18H,1,5-6H2,2-4H3/t9-,10+,12-,14+,15-,16-/m1/s1	NIDGSFJPVYDWLY-KKWMXKHBSA-N	C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@]1([C@H]2O)OC
NPC102465	Yadanzioside-M	n.a.	CHEMBL2368274	21115200	704.23	-3.4	0.23	0.651	16.0	6.0	245.04	8.0	7.0	InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,20+,21-,22+,23+,24+,25+,26+,27-,30+,32-,33+,34-/m0/s1	QHFGKHHBXLUOJV-ROCAPRSOSA-N	OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)c2ccccc2)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC102467	KJANSOMALXNCRY-SRTWMZKRSA-N	n.a.	n.a.	10577404	502.33	-3.615	2.525	3.011	6.0	4.0	115.06	2.0	5.0	InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29-,30+/m1/s1	KJANSOMALXNCRY-SRTWMZKRSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@](C)(C=O)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC102474	UDQCJFSAGOSLHD-WRFANHODSA-N	n.a.	n.a.	n.a.	682.25	-2.634	-0.421	0.055	16.0	8.0	235.68	10.0	6.0	InChI=1S/C17H24N2O/c1-11-8-12-10-14(20)16-13-4-7-19(2)6-3-5-17(12,16)15(9-11)18-13/h8,12-13,16H,3-7,9-10H2,1-2H3/t12-,13-,16+,17+/m0/s1	UDQCJFSAGOSLHD-WRFANHODSA-N	CC1=C[C@H]2CC(=O)[C@H]3[C@@H]4CCN(C)CCC[C@]23C(=N4)C1
NPC102484	KAINWDADJCHLRS-XEGQTWRHSA-N	n.a.	n.a.	11444457	974.51	-2.923	0.651	1.375	20.0	13.0	335.44	10.0	8.0	InChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3/t17-,18-,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+/m1/s1	KAINWDADJCHLRS-XEGQTWRHSA-N	CC[C@@H]1C[C@H]2CC[C@@H]([C@H](C)C(=O)O[C@H](C)C[C@H]3CC[C@@H]([C@H](C)C(=O)O[C@H](C)C[C@H]4CC[C@@H]([C@H](C)C(=O)O1)O4)O3)O2
NPC102485	JGRRPNPEKNCQBH-LHHJGKSTSA-N	n.a.	n.a.	5315670	318.18	-4.126	2.111	3.302	4.0	3.0	77.76	8.0	1.0	InChI=1S/C19H26O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-5,10-11,20,23H,6-9,12H2,1-3H3,(H,21,22)/p-1/b14-5+	JGRRPNPEKNCQBH-LHHJGKSTSA-N	CC(=CCc1cc(CCC(=O)[O-])cc(C/C=C(\C)/CO)c1O)C
NPC102495	HSNQNPCNYIJJHT-ZCXUNETKSA-N	n.a.	n.a.	5352245	252.28	-4.315	4.964	7.9	0.0	0.0	0.0	14.0	0.0	InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17-	HSNQNPCNYIJJHT-ZCXUNETKSA-N	CCCCCCCC/C=C\CCCCCCCC
NPC102503	CYUVJOWXJUNPHY-ISLYRVAYSA-N	n.a.	n.a.	5370350	296.27	-6.744	4.514	7.635	2.0	0.0	26.3	16.0	0.0	InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h17-18H,3-16H2,1-2H3/b18-17+	CYUVJOWXJUNPHY-ISLYRVAYSA-N	CCCCCCCCCCCCCCC/C=C/C(=O)OC
NPC102504	BQNMOLSYHYSCMS-DGQYHUHNSA-N	n.a.	n.a.	n.a.	432.32	-4.841	4.484	5.042	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1	BQNMOLSYHYSCMS-DGQYHUHNSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5C[C@H]([C@]34C)O)O)O2)OC1
NPC102505	YFPIJADURJHEIX-QGEOELLTSA-N	n.a.	CHEMBL3357156	n.a.	1616.75	-2.529	0.75	0.704	38.0	21.0	589.58	19.0	13.0	InChI=1S/C74H120O38/c1-26-40(80)46(86)52(92)60(103-26)101-24-35-45(85)48(88)59(111-64-54(94)49(89)56(27(2)104-64)108-63-55(95)57(33(78)23-99-63)109-61-50(90)41(81)30(75)20-97-61)67(106-35)112-68(96)74-17-16-69(3,4)18-29(74)28-10-11-37-71(7)14-13-39(70(5,6)36(71)12-15-72(37,8)73(28,9)19-38(74)79)107-65-53(93)47(87)44(84)34(105-65)25-102-66-58(43(83)32(77)22-100-66)110-62-51(91)42(82)31(76)21-98-62/h10,26-27,29-67,75-95H,11-25H2,1-9H3/t26-,27-,29-,30+,31+,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,71-,72+,73+,74+/m0/s1	YFPIJADURJHEIX-QGEOELLTSA-N	O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C
NPC102506	LAGSZTCWDHVZKN-AMUPKOLXSA-N	n.a.	n.a.	101519536	620.25	-5.217	4.418	6.8	6.0	1.0	69.68	6.0	5.0	InChI=1S/C30H50BrClO6/c1-25(2)19(31)11-14-30(8,38-25)22-13-16-28(6)21(34-22)9-10-23(36-28)29(7)15-12-20(35-29)27(5,33)17-18(32)24-26(3,4)37-24/h18-24,33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27+,28-,29-,30-/m0/s1	LAGSZTCWDHVZKN-AMUPKOLXSA-N	CC1(C)[C@@H](CC[C@@](C)([C@H]2CC[C@@]3(C)[C@@H](CC[C@H]([C@]4(C)CC[C@@H]([C@@](C)(C[C@@H]([C@@H]5C(C)(C)O5)Cl)O)O4)O3)O2)O1)Br
NPC102507	IDIWSEBYUXIQLJ-AZUAARDMSA-N	n.a.	n.a.	21575445	268.22	-6.713	4.868	6.734	0.0	0.0	0.0	1.0	3.0	InChI=1S/C20H28/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13,18H,1,6,8,10-12H2,2-5H3/t18-,20+/m0/s1	IDIWSEBYUXIQLJ-AZUAARDMSA-N	C=C(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1
NPC10251	Dibutyl Phthalate	dibutyl benzene-1,2-dicarboxylate	CHEMBL272485	3026	278.15	-4.883	3.837	4.337	4.0	0.0	52.6	10.0	1.0	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3	DOIRQSBPFJWKBE-UHFFFAOYSA-N	CCCCOC(=O)c1ccccc1C(=O)OCCCC
NPC102511	GVBNSPFBYXGREE-VEQZCADJSA-N	n.a.	n.a.	12314635	388.15	-3.662	2.984	3.704	7.0	0.0	92.04	6.0	3.0	InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19+/m1/s1	GVBNSPFBYXGREE-VEQZCADJSA-N	CCC(C)C(=O)O[C@H]1[C@@H](c2c(ccc3ccc(=O)oc23)OC1(C)C)OC(=O)C
NPC102516	JXPDGNCKRXEJET-UHFFFAOYSA-N	n.a.	n.a.	11289552	299.12	-3.733	3.138	3.062	5.0	0.0	57.53	3.0	3.0	InChI=1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3	JXPDGNCKRXEJET-UHFFFAOYSA-N	CC(=O)OCn1c2ccccc2c2c(C=CC(C)(C)O2)c1=O
NPC102518	ZHQNPYUTOBOVDN-IBGZPJMESA-N	n.a.	n.a.	n.a.	406.11	-4.838	2.97	3.858	7.0	4.0	124.29	4.0	4.0	InChI=1S/C23H18O7/c24-14-5-1-12(2-6-14)19-10-9-16-17(26)11-18(27)20(23(16)30-19)22(29)21(28)13-3-7-15(25)8-4-13/h1-8,11,19,24-27H,9-10H2/t19-/m0/s1	ZHQNPYUTOBOVDN-IBGZPJMESA-N	c1cc(ccc1[C@@H]1CCc2c(cc(c(C(=O)C(=O)c3ccc(cc3)O)c2O1)O)O)O
NPC102519	SVZYIOROKNINRX-DQSFLNFSSA-N	n.a.	n.a.	11968348	926.49	-3.83	1.467	2.494	18.0	10.0	291.82	9.0	8.0	InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25?,26?,27?,28-,29+,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45?,46+,47-/m0/s1	SVZYIOROKNINRX-DQSFLNFSSA-N	CC1(C)CC[C@@]2(CCC3(C)C(=CCC4[C@@]5(C)CCC(C(C)(C)C5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC102527	IRQXZTBHNKVIRL-AYXPYFKUSA-N	n.a.	n.a.	441786	274.12	-3.749	2.77	3.103	4.0	2.0	66.76	0.0	3.0	InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1	IRQXZTBHNKVIRL-AYXPYFKUSA-N	CC(C)C(=CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)CC(=O)C(=C(C)[C@@H]2C[C@H]3OC1=O)O)O)O)C(=O)OC)C
NPC102529	AGBCLJAHARWNLA-OMQKQAHXSA-N	n.a.	n.a.	118705163	784.5	-4.187	3.089	3.329	13.0	9.0	218.99	9.0	6.0	InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23-,24+,25+,26?,27+,28+,29-,30+,31+,32-,33+,34+,35?,36-,37+,39+,40-,41+,42+/m0/s1	AGBCLJAHARWNLA-OMQKQAHXSA-N	CC(=CCC[C@](C)([C@H]1CC[C@@]2(C)[C@H]1[C@H](CC1[C@@]3(C)CC[C@H](C(C)(C)C3[C@@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)C
NPC102534	DCFAEXKJEMZTKR-QNEBEIHSSA-N	n.a.	n.a.	5366426	350.26	-3.502	4.922	4.701	2.0	0.0	26.3	15.0	0.0	InChI=1S/C21H38O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12-	DCFAEXKJEMZTKR-QNEBEIHSSA-N	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C
NPC102536	NBZIPKJEUVMIGV-OGTJPSRISA-N	n.a.	n.a.	45276863	594.16	-2.416	-0.707	-0.413	15.0	9.0	260.97	5.0	5.0	InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2/b6-3+/t14-,15-,18-,19-,20+,21-,23+,25-,26+,27-/m1/s1	NBZIPKJEUVMIGV-OGTJPSRISA-N	c1cc(ccc1/C=C/C(=O)C1=C(C2=C([C@](C1=O)([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@@]1(C2)[C@H]([C@@H]([C@@H](CO1)O)O)O)O)O
NPC102540	(2S)-2',4'-Dihydroxy-7-Methoxy-8-Prenylflavan	4-[(2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol	CHEMBL463255	44567161	356.16	-3.01	3.636	4.994	5.0	3.0	79.15	4.0	3.0	InChI=1S/C21H24O5/c1-12(2)4-6-16-20(25-3)11-18(24)15-8-9-19(26-21(15)16)14-7-5-13(22)10-17(14)23/h4-5,7,10-11,19,22-24H,6,8-9H2,1-3H3/t19-/m0/s1	NKWZCXSFJQEDSE-IBGZPJMESA-N	CC(=CCc1c(cc(c2CC[C@@H](c3ccc(cc3O)O)Oc12)O)OC)C
NPC102545	MOCLEWVMFMAVFB-DTGSHKACSA-N	n.a.	n.a.	11968406	252.17	-2.561	1.603	1.707	3.0	2.0	57.53	1.0	1.0	InChI=1S/C29H34O14/c1-12-21(30)24(33)26(35)28(41-12)40-11-20-23(32)25(34)27(36)29(43-20)42-19-9-17-15(8-18(19)38-3)22(31)16(10-39-17)13-4-6-14(37-2)7-5-13/h4-10,12,20-21,23-30,32-36H,11H2,1-3H3/t12-,20+,21+,23+,24+,25-,26+,27+,28+,29+/m0/s1	MOCLEWVMFMAVFB-DTGSHKACSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4c(cc3OC)c(=O)c(co4)c3ccc(cc3)OC)O2)O)O)O)O1)O)O)O
NPC102575	GANKTJHOGMIBAJ-ZWPCPUIGSA-N	n.a.	n.a.	n.a.	467.3	-4.878	4.596	5.363	5.0	1.0	76.49	4.0	5.0	InChI=1S/C29H41NO4/c1-16-12-26(33)27(30-15-16)17(2)21-6-7-22-20-14-25(32)24-13-19(34-18(3)31)8-10-29(24,5)23(20)9-11-28(21,22)4/h12,15,17,19-24,33H,6-11,13-14H2,1-5H3/t17-,19+,20+,21-,22+,23+,24-,28-,29-/m1/s1	GANKTJHOGMIBAJ-ZWPCPUIGSA-N	Cc1cc(c([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)OC(=O)C)nc1)O
NPC102617	KBPHJBAIARWVSC-QFWMQKQBSA-N	n.a.	n.a.	44481270	568.43	-4.957	4.267	5.721	2.0	2.0	40.46	10.0	2.0	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m1/s1	KBPHJBAIARWVSC-QFWMQKQBSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C
NPC10262	Iminoribitol	(2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol	CHEMBL261634	446222	133.07	0.112	-1.834	-2.017	4.0	4.0	72.72	1.0	1.0	InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1	OQEBIHBLFRADNM-MROZADKFSA-N	C1[C@@H]([C@@H]([C@@H](CO)N1)O)O
NPC102620	UQFQRQCMRHJZGX-MXHFRILLSA-N	n.a.	n.a.	21632993	1224.58	-2.625	-1.068	-0.712	28.0	16.0	442.28	18.0	10.0	InChI=1S/C57H92O28/c1-6-26(63)28-15-23(2)57(85-28)14-13-54(4)25-7-8-33-53(3,24(25)9-12-55(54,57)5)11-10-34(56(33,21-61)22-62)81-48-43(73)41(71)38(68)32(80-48)20-76-51-46(35(65)27(64)19-75-51)83-52-47(84-49-42(72)37(67)30(17-59)78-49)45(39(69)31(18-60)79-52)82-50-44(74)40(70)36(66)29(16-58)77-50/h23,27-52,58-62,64-74H,6-22H2,1-5H3/t23-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48+,49+,50+,51+,52+,53-,54+,55+,57+/m1/s1	UQFQRQCMRHJZGX-MXHFRILLSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H](C(CO)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@H](CO)O3)O)O)O2)O)O)O)O1
NPC102622	INDVLXYUCBVVKW-VTJNYFSKSA-N	n.a.	n.a.	n.a.	398.35	-6.559	6.233	7.085	1.0	1.0	20.23	5.0	4.0	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24-,25-,26-,27+,28-/m1/s1	INDVLXYUCBVVKW-VTJNYFSKSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O
NPC102630	JLIDBLDQVAYHNE-YKALOCIXSA-M	n.a.	n.a.	7251168	264.14	-2.309	1.365	2.32	4.0	2.0	74.6	3.0	1.0	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1	JLIDBLDQVAYHNE-YKALOCIXSA-M	C/C(=C/C(=O)[O-])/C=C/[C@]1(C(=CC(=O)CC1(C)C)C)O
NPC102635	ZZPMADXAHXHKCG-YDNGANRXSA-N	n.a.	n.a.	46182906	558.21	-4.805	1.357	2.136	11.0	2.0	154.89	0.0	8.0	InChI=1S/C29H34O11/c1-23(2)13-7-6-12-19(31)29-18-16(17-20(39-29)26(5,35)22(33)36-17)25(4,34)21(32)24(18,3)8-9-27(12,40-29)11-28(13)14(37-23)10-15(30)38-28/h6,13-14,16-18,20,34-35H,7-11H2,1-5H3/t13-,14+,16+,17+,18-,20-,24-,25+,26+,27-,28+,29-/m0/s1	ZZPMADXAHXHKCG-YDNGANRXSA-N	CC1(C)[C@@H]2CC=C3C(=O)[C@@]45[C@H]6[C@@H]([C@@H]7[C@@H]([C@](C)(C(=O)O7)O)O4)[C@](C)(C(=O)[C@@]6(C)CC[C@@]3(C[C@@]32[C@@H](CC(=O)O3)O1)O5)O
NPC102639	Longistyline C	3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol	CHEMBL445702	6446720	294.16	-5.134	4.298	5.271	2.0	1.0	29.46	5.0	2.0	InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+	NFAWEPOBHKEHPO-ZHACJKMWSA-N	COc1cc(O)cc(c1CC=C(C)C)/C=C/c1ccccc1
NPC102640	ZWQAAAFHPAEGHU-WUJYLJESSA-N	n.a.	CHEMBL391546	5322006	518.29	-4.284	3.14	4.741	8.0	0.0	105.2	9.0	3.0	InChI=1S/C29H42O8/c1-10-23(33)37-21-13-15(2)24-22(35-18(5)31)14-29(9)12-11-20(34-17(4)30)16(3)25(29)27(36-19(6)32)26(21)28(24,7)8/h20-22,25-27H,3,10-14H2,1-2,4-9H3/t20-,21-,22-,25-,26-,27-,29-/m0/s1	ZWQAAAFHPAEGHU-WUJYLJESSA-N	CCC(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@]1(C[C@@H]2OC(=O)C)C)OC(=O)C)(C)C)C
NPC102656	TWBWZRACZFMPHW-WUXMJOGZSA-N	n.a.	n.a.	5318281	380.17	-2.77	0.977	0.709	6.0	2.0	73.24	2.0	6.0	InChI=1S/C22H24N2O4/c1-28-16-4-3-15-19(20(16)27)24-18(26)5-2-13-14-10-17-22(15,21(13)24)7-8-23(17)11-12(14)6-9-25/h2-4,6,14,17,21,25,27H,5,7-11H2,1H3/b12-6+	TWBWZRACZFMPHW-WUXMJOGZSA-N	COc1ccc2c(c1O)N1C(=O)CC=C3C4CC5C2(CCN5C/C/4=C\CO)C13
NPC102668	FUOWEJHSBRKZIE-UHFFFAOYSA-N	n.a.	n.a.	131273	653.25	-3.884	2.228	3.13	13.0	1.0	173.85	13.0	5.0	InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h14-20,24-25H,2-13H2,1H3	FUOWEJHSBRKZIE-UHFFFAOYSA-N	CCCCCCCCCCCCCC=CC=Cc1cccc(c1O)O
NPC102683	(4As,6As,6Br,10S,12Ar)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid	(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL365375	3010929	456.36	-4.933	4.781	6.37	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27-,28+,29+,30-/m0/s1	MIJYXULNPSFWEK-FQRDBSNUSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)C2C1)C(=O)O
NPC102685	JRXLSZDYBOXACC-IIVPYLGKSA-N	n.a.	n.a.	n.a.	737.69	-2.14	5.603	13.749	6.0	5.0	110.02	43.0	0.0	InChI=1S/C46H91NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h25,27,42-45,48-51H,3-24,26,28-41H2,1-2H3,(H,47,52)/b27-25+/t42-,43+,44+,45-/m0/s1	JRXLSZDYBOXACC-IIVPYLGKSA-N	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@@H](CO)[C@@H]([C@@H](CCCCCC/C=C/CCCCCCCCCC)O)O)O)O
NPC102686	Dibromoacetic Acid	2,2-dibromoacetic acid	CHEMBL449362	12433	215.84	-0.535	1.147	1.179	2.0	1.0	37.3	1.0	0.0	InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)	SIEILFNCEFEENQ-UHFFFAOYSA-N	C(C(=O)O)(Br)Br
NPC102687	UWRLUNPRLSNXRR-GTVLSUKOSA-N	n.a.	n.a.	n.a.	430.13	-3.997	1.333	1.296	9.0	5.0	149.82	4.0	4.0	InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18+,19-,20-,22+/m1/s1	UWRLUNPRLSNXRR-GTVLSUKOSA-N	COc1ccc(cc1)c1coc2c(ccc(c2[C@H]2[C@@H]([C@@H]([C@H]([C@@H](CO)O2)O)O)O)O)c1=O
NPC10269	ABRULANJVVJLFI-NOYZTADKSA-N	n.a.	n.a.	44258316	446.12	-3.772	0.841	1.382	10.0	6.0	170.05	4.0	4.0	InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15?,18-,20+,21?,22+/m1/s1	ABRULANJVVJLFI-NOYZTADKSA-N	COc1cc2c(c(=O)cc(c3ccc(cc3)O)o2)c(c1[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O
NPC102708	2Alpha,3Beta-Dihydroxylup-20(29)-Ene	(1R,3aR,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol	CHEMBL1773216	15127233	442.38	-5.906	5.508	6.012	2.0	2.0	40.46	1.0	5.0	InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1	OESLKRXCBRUCJZ-BUXXFNAFSA-N	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C
NPC102722	XGGPQUVMPUGUIC-UHFFFAOYSA-N	n.a.	n.a.	530283	186.16	-4.173	4.46	3.877	2.0	0.0	26.3	7.0	0.0	InChI=1S/C11H22O2/c1-9(2)5-6-11(12)13-8-7-10(3)4/h9-10H,5-8H2,1-4H3	XGGPQUVMPUGUIC-UHFFFAOYSA-N	CC(C)CCC(=O)OCCC(C)C
NPC102729	DQJLMRMMTISQAJ-GOFCXVBSSA-N	n.a.	n.a.	101402127	286.19	-4.022	3.194	3.764	2.0	0.0	34.14	0.0	2.0	InChI=1S/C19H26O2/c1-13-8-9-15-6-5-7-17(19(15,3)4)18(21)12-14(2)11-16(20)10-13/h7,11,15H,1,5-6,8-10,12H2,2-4H3/b14-11+/t15-/m0/s1	DQJLMRMMTISQAJ-GOFCXVBSSA-N	C=C1CC[C@@H]2CCC=C(C(=O)C/C(=C/C(=O)C1)/C)C2(C)C
NPC102738	MONAHUOUARCHLM-QORBILMTSA-N	n.a.	n.a.	n.a.	316.19	-2.034	1.463	1.223	6.0	4.0	99.38	5.0	2.0	InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3/t10-,11-,12-,13-,14+,15-,16-/m1/s1	MONAHUOUARCHLM-QORBILMTSA-N	C=C(C)[C@@H]1CC[C@H](CC1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC102741	Longikaurin B	n.a.	CHEMBL400142	10046926	406.2	-3.853	1.186	1.319	7.0	3.0	113.29	3.0	6.0	InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13-,14-,15+,17+,18-,19-,20+,21-,22-/m0/s1	JMCGQPHJXFUMBU-YEJWVSDBSA-N	CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O
NPC102748	KYLKKZSVPLUGCC-CMKODMSKSA-N	n.a.	n.a.	11323257	272.25	-5.686	4.719	6.433	0.0	0.0	0.0	4.0	2.0	InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1	KYLKKZSVPLUGCC-CMKODMSKSA-N	C=CC(=C)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
NPC102755	Kumujian C	9H-pyrido[3,4-b]indole-1-carbaldehyde	CHEMBL2171348	5317375	196.06	-3.695	2.261	2.534	3.0	1.0	45.75	1.0	3.0	InChI=1S/C12H8N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-7,14H	CHQBGSRZQLMDEX-UHFFFAOYSA-N	O=Cc1nccc2c1[nH]c1c2cccc1
NPC102759	ZSBRIEFEGVKBMB-ULWJLUNJSA-N	n.a.	n.a.	n.a.	322.21	-1.365	1.723	1.288	4.0	3.0	77.76	0.0	4.0	InChI=1S/C19H30O4/c1-18-8-11(21)6-13(18)12-7-15(22)14-5-10(20)3-4-19(14,2)17(12)16(23)9-18/h11-17,21-23H,3-9H2,1-2H3/t11-,12-,13-,14+,15+,16+,17+,18-,19-/m0/s1	ZSBRIEFEGVKBMB-ULWJLUNJSA-N	C[C@]12C[C@H](C[C@H]2[C@@H]2C[C@H]([C@H]3CC(=O)CC[C@]3(C)[C@H]2[C@@H](C1)O)O)O
NPC102760	VGYPIERRFRENJI-CTSOBWNQSA-N	n.a.	CHEMBL2208204	71463265	342.16	-1.977	0.945	1.398	6.0	0.0	51.24	1.0	5.0	InChI=1S/C19H22N2O4/c1-20-9-11-6-14-15(25-10-24-14)8-13(11)19-5-4-12(23-3)7-16(19)21(2)18(22)17(19)20/h4-6,8,12,16-17H,7,9-10H2,1-3H3/t12-,16-,17+,19-/m0/s1	VGYPIERRFRENJI-CTSOBWNQSA-N	CN1Cc2cc3c(cc2[C@@]24C=C[C@@H](C[C@@H]2N(C)C(=O)[C@@H]14)OC)OCO3
NPC102765	DUXQKCCELUKXOE-CVACCJHASA-N	n.a.	n.a.	90470831	622.19	-3.278	0.419	1.318	15.0	7.0	227.2	8.0	5.0	InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29?/m0/s1	DUXQKCCELUKXOE-CVACCJHASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H](C(Oc3cc4c(c(=O)cc(c5ccc(cc5)OC)o4)c(c3OC)O)O2)O)O)O)O1)O)O)O
NPC102766	ZSQHRLJAKWRVJQ-UHFFFAOYSA-N	n.a.	n.a.	247461	262.12	-3.853	0.314	0.925	4.0	2.0	74.6	0.0	3.0	InChI=1S/C8H12O2/c1-6-4-7(9)10-8(2,3)5-6/h4H,5H2,1-3H3	ZSQHRLJAKWRVJQ-UHFFFAOYSA-N	CC1=CC(=O)OC(C)(C)C1
NPC10277	WOKIXZBYDPTMJD-LEWJYISDSA-N	n.a.	n.a.	92470518	354.15	-4.571	3.582	4.591	5.0	2.0	68.15	3.0	4.0	InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1	WOKIXZBYDPTMJD-LEWJYISDSA-N	CC(=CCc1cc2c(cc1OC)OC[C@]1(c3ccc(cc3O[C@@H]21)O)O)C
NPC102781	AWOGQCSIVCQXBT-PBFVBANWSA-N	n.a.	n.a.	12697524	370.14	-5.337	3.165	3.179	6.0	0.0	55.38	4.0	5.0	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21-/m0/s1	AWOGQCSIVCQXBT-PBFVBANWSA-N	COc1ccc(cc1OC)[C@H]1[C@H]2CO[C@@H](c3ccc4c(c3)OCO4)[C@H]2CO1
NPC102803	SOSLMHZOJATCCP-MKMJNHTISA-M	n.a.	n.a.	25202794	432.11	-3.912	1.331	2.077	10.0	6.0	170.05	3.0	4.0	InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1	SOSLMHZOJATCCP-MKMJNHTISA-M	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)[O-])O)O)O)O)O
NPC102809	WVCHIGAIXREVNS-UHFFFAOYSA-M	n.a.	n.a.	25202955	174.03	-3.604	1.076	0.959	3.0	0.0	51.21	0.0	2.0	InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H/p-1	WVCHIGAIXREVNS-UHFFFAOYSA-M	c1ccc2c(c1)C(=CC(=O)C2=O)[O-]
NPC102810	Tetrahydrogambogic Acid	n.a.	CHEMBL1605700	9917275	632.33	-2.996	4.698	7.55	8.0	3.0	122.52	8.0	7.0	InChI=1S/C38H48O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,23,26-27,33,39,41H,9,12,15,17-19H2,1-8H3,(H,42,43)/b22-13-	CXFIQFGADOTDPF-XKZIYDEJSA-N	CC(=CCc1c2OC34C(C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)CC1CC3C(OC4(C/C=C(\C(=O)O)/C)C1O)(C)C)C
NPC102813	FMQQGWMGTKBWHR-UHFFFAOYSA-N	n.a.	n.a.	167673	374.08	-6.604	2.501	4.086	6.0	2.0	108.74	1.0	4.0	InChI=1S/C22H14O6/c1-9-3-13-15(23)7-11(21(27)19(13)17(25)5-9)12-8-16(24)14-4-10(2)6-18(26)20(14)22(12)28/h3-8,25-26H,1-2H3	FMQQGWMGTKBWHR-UHFFFAOYSA-N	Cc1cc2C(=O)C=C(C3=CC(=O)c4cc(C)cc(c4C3=O)O)C(=O)c2c(c1)O
NPC10282	RGLTYROISYBKIW-BDUQCRIQSA-N	n.a.	n.a.	86289490	304.24	-4.482	3.378	3.36	2.0	2.0	40.46	1.0	3.0	InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1	RGLTYROISYBKIW-BDUQCRIQSA-N	C=C[C@]1(C)CC[C@@]2(C(=C1)CC[C@@H]1C(C)(C)[C@@H](CC[C@@]21C)O)O
NPC102822	MOCOVNGOINOTNW-XXJDAYKBSA-N	n.a.	CHEMBL3317744	n.a.	424.14	-3.929	-0.216	0.517	10.0	4.0	163.12	0.0	6.0	InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18-,19-,20-/m0/s1	MOCOVNGOINOTNW-XXJDAYKBSA-N	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H]([C@]13CO1)O)O)O)C)O
NPC102826	UBSHDOVFGRHFJF-UHFFFAOYSA-N	n.a.	n.a.	71587815	186.16	-4.366	4.341	3.987	2.0	0.0	26.3	7.0	0.0	InChI=1S/C11H22O2/c1-9(2)6-5-7-13-11(12)8-10(3)4/h9-10H,5-8H2,1-4H3	UBSHDOVFGRHFJF-UHFFFAOYSA-N	CC(C)CCCOC(=O)CC(C)C
NPC10283	INJRDZMWIAYEMM-SOFGYWHQSA-N	n.a.	n.a.	1713086	184.11	-0.961	0.18	1.348	3.0	1.0	54.37	7.0	0.0	InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/b8-6+	INJRDZMWIAYEMM-SOFGYWHQSA-N	CC(=O)CCCCC/C=C/C(=O)O
NPC102832	NQRBAPDEZYMKFL-NSHDSACASA-N	n.a.	n.a.	10380176	302.12	-3.519	2.789	2.618	5.0	2.0	68.15	3.0	3.0	InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m0/s1	NQRBAPDEZYMKFL-NSHDSACASA-N	COc1ccc([C@H]2Cc3ccc(cc3OC2)O)c(c1OC)O
NPC102843	[(1S,3R)-3-Hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-Hydroxy-1,5,5-Trimethyl-7-Oxabicyclo[4.1.0]Heptan-6-Yl]-3,7,12,16-Tetramethyl-17-Oxooctadeca-1,3,5,7,9,11,13,15-Octaenylidene]-3,5,5-Trimethylcyclohexyl] Acetate	[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate	CHEMBL1575074	5281239	658.42	-4.983	3.408	4.537	6.0	2.0	96.36	12.0	3.0	InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1	SJWWTRQNNRNTPU-ABBNZJFMSA-N	C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C
NPC102846	ASMWUNIIUGWPST-VEHKLXOOSA-N	n.a.	n.a.	21599976	565.19	-4.006	2.38	2.32	11.0	3.0	136.38	7.0	6.0	InChI=1S/C30H31NO10/c1-31(2)28(34)20-21(15-9-7-6-8-10-15)30(16-11-12-17(36-3)24(37-4)23(16)32)29(35,27(20)33)22-18(41-30)13-19-25(26(22)38-5)40-14-39-19/h6-13,20-21,27,32-33,35H,14H2,1-5H3/t20-,21-,27-,29+,30+/m1/s1	ASMWUNIIUGWPST-VEHKLXOOSA-N	CN(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(c(c3O)OC)OC)[C@](c3c(cc4c(c3OC)OCO4)O2)([C@@H]1O)O
NPC10285	YRCWQPVGYLYSOX-VIFPVBQESA-O	n.a.	n.a.	6951208	167.09	-2.922	-0.079	-0.241	3.0	3.0	52.49	3.0	1.0	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1	YRCWQPVGYLYSOX-VIFPVBQESA-O	C[NH2+]C[C@@H](c1ccc(cc1)O)O
NPC102854	ANPHLQXCHVRCDX-KKZJBSMNSA-N	n.a.	n.a.	n.a.	416.33	-4.778	4.27	4.396	3.0	2.0	57.53	6.0	4.0	InChI=1S/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21+,22+,23+,24+,26-,27+/m0/s1	ANPHLQXCHVRCDX-KKZJBSMNSA-N	C[C@@H](CCC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O)CO
NPC10286	4-[(1R)-1-Hydroxy-2-(Methylamino)Ethyl]Phenol	4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol	CHEMBL443893	854067	167.09	-2.922	-0.079	-0.241	3.0	3.0	52.49	3.0	1.0	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1	YRCWQPVGYLYSOX-VIFPVBQESA-N	CNC[C@@H](c1ccc(cc1)O)O
NPC102867	HQIVGIMAECGREU-IJOZEPNZSA-N	n.a.	n.a.	10045588	384.27	-4.558	4.438	5.564	3.0	2.0	53.6	5.0	3.0	InChI=1S/C25H36O3/c1-17-7-12-22-24(3,4)13-6-14-25(22,5)20(17)10-8-19(16-26)9-11-21-18(2)15-23(27)28-21/h9,11,15,22,26H,6-8,10,12-14,16H2,1-5H3/b19-9+,21-11-/t22-,25+/m0/s1	HQIVGIMAECGREU-IJOZEPNZSA-N	CC1=C(CC/C(=C\C=C/2\C(=CC(=O)O2)C)/CO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
NPC102883	XILBZGRYBSYBDA-UHFFFAOYSA-N	n.a.	n.a.	n.a.	382.14	-4.571	3.692	4.532	6.0	1.0	78.13	3.0	4.0	InChI=1S/C22H22O6/c1-22(2)8-7-14-17(28-22)6-5-13(20(14)26-4)15-11-16-18(25-3)9-12(23)10-19(16)27-21(15)24/h5-6,9-11,23H,7-8H2,1-4H3	XILBZGRYBSYBDA-UHFFFAOYSA-N	CC1(C)CCc2c(ccc(c3cc4c(cc(cc4oc3=O)O)OC)c2OC)O1
NPC102889	KRHXCOJQYVTERL-SWLSCSKDSA-N	n.a.	n.a.	23426957	214.14	-4.652	2.848	3.205	1.0	0.0	17.07	2.0	2.0	InChI=1S/C15H18O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,10,12H,1,8-9H2,2-3H3/t12-,15+/m0/s1	KRHXCOJQYVTERL-SWLSCSKDSA-N	C=C1CC[C@](C)([C@H]1C)c1ccc(cc1)C=O
NPC102895	NVEQFIOZRFFVFW-RMRHIDDWSA-N	n.a.	n.a.	n.a.	220.18	-5.427	4.31	4.638	1.0	0.0	12.53	0.0	3.0	InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m0/s1	NVEQFIOZRFFVFW-RMRHIDDWSA-N	C=C1CC[C@@H]2[C@@](C)(CC[C@H]3[C@H]1CC3(C)C)O2
NPC102899	SGTCGCCQZOUMJJ-SLZITWOASA-N	n.a.	n.a.	1152160	354.1	-1.743	-0.396	-0.264	9.0	4.0	138.82	4.0	3.0	InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m0/s1	SGTCGCCQZOUMJJ-SLZITWOASA-N	COc1cc2ccc(=O)oc2cc1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC102903	PCKUKHGHYZTWTL-UHFFFAOYSA-N	n.a.	n.a.	5315547	573.75	-8.936	3.987	6.491	3.0	1.0	29.95	2.0	4.0	InChI=1S/C16H18O4/c17-11-9-13-1-5-15(6-2-13)19-20-16-7-3-14(4-8-16)10-12-18/h1-8,17-18H,9-12H2	PCKUKHGHYZTWTL-UHFFFAOYSA-N	c1cc(ccc1CCO)OOc1ccc(cc1)CCO
NPC102908	VBBXDTGECAKSAY-KGLIPLIRSA-N	n.a.	n.a.	11440181	372.12	-3.413	2.411	2.294	7.0	4.0	112.52	6.0	3.0	InChI=1S/C20H20O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,21-22H,7,10H2,1-2H3/t13-,14+/m1/s1	VBBXDTGECAKSAY-KGLIPLIRSA-N	COc1cc(ccc1O)C[C@@H]1[C@H](COC1=O)C(=O)c1ccc(c(c1)OC)O
NPC102934	(+)-9'-O-(Z)-Feruloyl-5,5'-Dimethoxylariciresinol	[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL255459	24800017	596.23	-5.097	3.414	4.03	11.0	3.0	142.37	13.0	4.0	InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7-/t21-,22-,32+/m0/s1	NTYDMYPTASSNQW-WHGAHGNWSA-N	COc1cc(ccc1O)/C=C\C(=O)OC[C@H]1[C@@H](Cc2cc(c(c(c2)OC)O)OC)CO[C@@H]1c1cc(c(c(c1)OC)O)OC
NPC102949	BXYSGLMDXBBDOL-PVOLRHMGSA-N	n.a.	n.a.	102480384	442.34	-5.23	4.844	4.912	3.0	1.0	46.53	0.0	6.0	InChI=1S/C29H46O3/c1-24(2)15-16-28-13-8-20-27(6)11-7-18-25(3,4)22(30)10-12-26(18,5)19(27)9-14-29(20,21(28)17-24)32-23(28)31/h18-22,30H,7-17H2,1-6H3/t18-,19+,20-,21+,22-,26-,27+,28+,29+/m0/s1	BXYSGLMDXBBDOL-PVOLRHMGSA-N	CC1(C)CC[C@]23CC[C@H]4[C@]5(C)CC[C@H]6C(C)(C)[C@H](CC[C@]6(C)[C@H]5CC[C@@]4([C@@H]2C1)OC3=O)O
NPC102961	VKJYKDHBQXUBKE-WCXNNLSISA-N	n.a.	n.a.	n.a.	290.26	-5.826	4.798	6.099	1.0	1.0	20.23	4.0	2.0	InChI=1S/C32H48O6/c1-25(2)11-9-13-27(5)21-19-23(33)38-30(8)16-18-32(36)26(3,4)12-10-14-28(32,6)22(30)20-24(34)37-29(21,7)15-17-31(25,27)35/h19-20,35-36H,9-18H2,1-8H3/b21-19-,22-20+/t27-,28-,29-,30-,31-,32-/m1/s1	VKJYKDHBQXUBKE-WCXNNLSISA-N	CC1(C)CCC[C@]2(C)/C/3=C/C(=O)O[C@]4(C)CC[C@]5(C(C)(C)CCC[C@]5(C)/C/4=C\C(=O)O[C@]3(C)CC[C@@]12O)O
NPC102981	CDAISMWEOUEBRE-LKPKBOIGSA-N	n.a.	CHEMBL1231671	n.a.	180.06	-0.353	-2.328	-3.057	6.0	6.0	121.38	0.0	1.0	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1	CDAISMWEOUEBRE-LKPKBOIGSA-N	O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O
NPC102983	PCILUPHMAXJENU-PASCNPLGSA-N	n.a.	n.a.	101357083	974.55	-3.575	1.99	1.424	19.0	12.0	307.37	11.0	8.0	InChI=1S/C49H82O19/c1-44(2)11-13-49(14-12-46(5)22(23(49)17-44)15-24(62-8)40-47(46,6)10-9-28-45(3,4)29(53)16-30(54)48(28,40)7)21-63-42-38(35(59)32(56)26(19-51)65-42)68-43-39(36(60)33(57)27(20-52)66-43)67-41-37(61)34(58)31(55)25(18-50)64-41/h15,23-43,50-61H,9-14,16-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,46+,47+,48+,49+/m0/s1	PCILUPHMAXJENU-PASCNPLGSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=C[C@H]([C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](C[C@H]([C@]43C)O)O)OC)[C@@H]2C1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC102990	OTPSEYOSRIUHQM-FPLPWBNLSA-N	n.a.	n.a.	n.a.	378.28	-4.375	4.409	6.421	4.0	2.0	58.92	15.0	1.0	InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h7-8,18,24-25H,4-6,9-17H2,1-3H3/b8-7-	OTPSEYOSRIUHQM-FPLPWBNLSA-N	CCCC/C=C\CCCCCCCCCc1c(c(cc(c1O)OC)OC)O
NPC102991	QMPHZIPNNJOWQI-DUXPYHPUSA-N	n.a.	n.a.	6124136	336.08	-1.221	0.507	0.661	8.0	4.0	141.36	5.0	2.0	InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+	QMPHZIPNNJOWQI-DUXPYHPUSA-N	c1cc(c(cc1/C=C/C(=O)OC1CC(=CC(C1O)O)C(=O)O)O)O
NPC102996	Taxuyunnanine C	n.a.	CHEMBL436993	5321771	504.27	-3.662	2.873	4.307	8.0	0.0	105.2	8.0	3.0	InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1	KFFHSFCOKCGBBW-VCPDXWRASA-N	CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C
NPC102997	REIBNNXTGNIEKL-SUPLZDDESA-N	n.a.	n.a.	n.a.	544.27	-3.289	1.92	3.079	9.0	4.0	138.21	8.0	6.0	InChI=1S/C30H40O9/c1-6-7-8-9-10-11-12-13-27-37-24-20-23-26(15-31,36-23)25(34)28(35)19(14-17(4)21(28)32)30(20,39-27)18(5)22(33)29(24,38-27)16(2)3/h10-14,18-20,22-25,31,33-35H,2,6-9,15H2,1,3-5H3/b11-10+,13-12+/t18-,19-,20+,22-,23+,24-,25-,26+,27-,28-,29+,30+/m1/s1	REIBNNXTGNIEKL-SUPLZDDESA-N	CCCCC/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)[C@H]([C@]3(C(=C)C)O1)O)O2)O)O)O5
NPC103001	(2-Methyl-4-Oxo-3-Phenylchromen-7-Yl) Acetate	(2-methyl-4-oxo-3-phenylchromen-7-yl) acetate	CHEMBL243089	268208	294.09	-4.17	2.664	3.259	4.0	0.0	56.51	3.0	3.0	InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3	DPIAJERHFDBLPT-UHFFFAOYSA-N	CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
NPC103006	ZFNIWSXJLHQUHT-UHFFFAOYSA-N	n.a.	n.a.	14154587	352.12	-2.16	0.204	0.578	8.0	6.0	139.84	3.0	3.0	InChI=1S/C12H15NO2/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-9H2,(H,14,15)	ZFNIWSXJLHQUHT-UHFFFAOYSA-N	C1CCN(C1)c1ccc(cc1)CC(=O)O
NPC103007	KRUXZXSQFGRHRX-SXQOXSLASA-N	n.a.	n.a.	46938950	400.22	-3.654	2.388	2.325	5.0	2.0	87.74	1.0	5.0	InChI=1S/C24H32O5/c1-22-8-7-17-16(6-10-24(28)12-15(25)5-9-23(17,24)2)21(22)19(26)11-18(22)14-3-4-20(27)29-13-14/h3-4,13,15-18,21,25,28H,5-12H2,1-2H3/t15-,16+,17-,18+,21+,22+,23+,24-/m0/s1	KRUXZXSQFGRHRX-SXQOXSLASA-N	C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(C[C@H](CC[C@]34C)O)O)[C@@H]2C(=O)C[C@@H]1c1ccc(=O)oc1
NPC103035	ZCTGYLNFWOQVHV-UHFFFAOYSA-N	n.a.	n.a.	86544	170.2	-6.107	5.049	5.922	0.0	0.0	0.0	7.0	0.0	InChI=1S/C12H26/c1-5-6-7-8-9-10-12(4)11(2)3/h11-12H,5-10H2,1-4H3	ZCTGYLNFWOQVHV-UHFFFAOYSA-N	CCCCCCCC(C)C(C)C
NPC103043	YIXMOSKWKGHGSQ-LOSJGSFVSA-N	n.a.	n.a.	50905032	359.22	-6.476	4.492	5.657	2.0	2.0	36.02	1.0	5.0	InChI=1S/C25H29NO/c1-7-24(6)13-14-25(27)20-16(24)11-12-22(2,3)21-19(20)18-15(23(25,4)5)9-8-10-17(18)26-21/h7-12,26-27H,1,13-14H2,2-6H3/t24-,25+/m0/s1	YIXMOSKWKGHGSQ-LOSJGSFVSA-N	C=C[C@@]1(C)CC[C@]2(C3=C1C=CC(C)(C)c1c3c3c(cccc3[nH]1)C2(C)C)O
NPC103045	LGYRZWXQCIGKHT-MEZCUPPISA-N	n.a.	n.a.	101559578	486.26	-3.962	0.757	1.393	7.0	3.0	121.13	3.0	5.0	InChI=1S/C28H38O7/c1-16-17(15-29)14-22(35-23(16)31)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(30)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,19-20,22,29,32-34H,6,9-15H2,1-4H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1	LGYRZWXQCIGKHT-MEZCUPPISA-N	CC1=C(C[C@H]([C@@](C)([C@@]2(CC[C@]3([C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)O)O)O)OC1=O)CO
NPC10305	PXFLNHWWYOVFDA-UHFFFAOYSA-N	n.a.	n.a.	15559079	208.22	-6.309	5.38	6.744	0.0	0.0	0.0	4.0	1.0	InChI=1S/C16H12O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-8,17-18H,1H3	PXFLNHWWYOVFDA-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3ccccc3O)oc2c1)O
NPC103082	Regeol A	(2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one	CHEMBL402213	10694409	440.29	-3.389	2.724	4.566	4.0	3.0	77.76	0.0	5.0	InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20+,21-,24-,25+,26-,27-,28+/m1/s1	FKARAOWYAAUAFW-MGRBCSRPSA-N	C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CCc1c2cc(O)c(c1C)O)C)C
NPC103084	ZRXLWHIBVCSJGF-SUPODQJDSA-N	n.a.	n.a.	10901401	261.17	-4.237	1.919	2.337	3.0	0.0	37.38	0.0	4.0	InChI=1S/C16H23NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h4,10-11,13-14,18H,2-3,5-9H2,1H3/p+1/t10-,11-,13-,14+,16-/m1/s1	ZRXLWHIBVCSJGF-SUPODQJDSA-N	C[C@@H]1C[C@@H]2C3=CCC[NH+]4CCC[C@H](C(=O)[C@H]2O)[C@@]34C1
NPC103094	GKUQBELMWYQKKJ-BNWJMWRWSA-N	n.a.	n.a.	5460956	526.31	-4.139	5.666	9.548	4.0	2.0	66.76	6.0	4.0	InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1	GKUQBELMWYQKKJ-BNWJMWRWSA-N	C1[C@@H]2[C@H]([C@H]([C@@H]([C@](CO)(O1)O2)O)O)O
NPC103100	ARIUOJMONLRTJR-NNVJOTTFSA-N	n.a.	n.a.	14539881	408.19	-2.995	4.171	5.577	5.0	4.0	97.99	8.0	2.0	InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-8-18-13-19(24(29)15-23(18)28)9-12-22(27)21-11-10-20(26)14-25(21)30/h5,7,9-15,26,28-30H,4,6,8H2,1-3H3/b12-9+,17-7+	ARIUOJMONLRTJR-NNVJOTTFSA-N	CC(=CCC/C(=C/Cc1cc(/C=C/C(=O)c2ccc(cc2O)O)c(cc1O)O)/C)C
NPC103105	Acronyculatin A	3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)benzaldehyde	CHEMBL511511	11780847	278.12	-3.735	1.565	4.007	5.0	2.0	83.83	5.0	1.0	InChI=1S/C15H18O5/c1-8(2)5-6-10-13(18)11(7-16)14(19)12(9(3)17)15(10)20-4/h5,7,18-19H,6H2,1-4H3	KWPIOSOVDGRDPO-UHFFFAOYSA-N	COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)C=O
NPC103109	BYSLEZZCJZXNQG-ZWUALNCXSA-N	n.a.	n.a.	70639878	600.35	-3.843	5.24	8.929	6.0	2.0	93.06	9.0	6.0	InChI=1S/C38H48O6/c1-21(2)11-10-12-24(7)14-16-26-31(39)27(15-13-22(3)4)34-30(32(26)40)33(41)28-19-25-20-29-36(8,9)44-37(35(25)42,18-17-23(5)6)38(28,29)43-34/h11,13-14,17,19,25,29,39-40H,10,12,15-16,18,20H2,1-9H3/b24-14+/t25-,29?,37?,38-/m1/s1	BYSLEZZCJZXNQG-ZWUALNCXSA-N	CC(=CCC/C(=C/Cc1c(c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3CC4C(C)(C)OC(CC=C(C)C)(C3=O)[C@@]14O2)O)/C)C
NPC103110	BVYFCXSYMJWBBS-UHFFFAOYSA-N	n.a.	n.a.	14583570	482.17	-6.945	3.969	6.148	6.0	3.0	88.38	4.0	6.0	InChI=1S/C30H26O6/c1-34-26-14-21(13-18-4-3-16-11-19(31)6-9-22(16)28(18)26)36-30-24-8-5-17-12-20(32)7-10-23(17)29(24)27(35-2)15-25(30)33/h6-7,9-15,31-33H,3-5,8H2,1-2H3	BVYFCXSYMJWBBS-UHFFFAOYSA-N	COc1cc(cc2CCc3cc(ccc3-c12)O)Oc1c2CCc3cc(ccc3-c2c(cc1O)OC)O
NPC103116	Licopyranocoumarin	7-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-5-methoxy-2-methyl-3,4-dihydropyrano[3,2-g]chromen-8-one	CHEMBL597425	122851	384.12	-4.025	2.537	2.927	7.0	3.0	109.36	3.0	4.0	InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3	MOBCUWLJOZHPQL-UHFFFAOYSA-N	CC1(CCc2c(cc3c(cc(c4ccc(cc4O)O)c(=O)o3)c2OC)O1)CO
NPC103123	VHSAEFITJMNRDX-MWZJNRMFSA-N	n.a.	n.a.	n.a.	251.15	-1.303	0.676	1.033	4.0	2.0	66.4	9.0	0.0	InChI=1S/C14H21NO3/c1-14(2,18)12-15-13(17)10-8-6-4-3-5-7-9-11-16/h3,5,7-11,18H,4,6,12H2,1-2H3,(H,15,17)/b5-3+,9-7+,10-8+	VHSAEFITJMNRDX-MWZJNRMFSA-N	CC(C)(CN=C(/C=C/CC/C=C/C=C/C=O)O)O
NPC103124	MANWEJPUTNQLGH-CPSAJTAXSA-L	n.a.	n.a.	5318669	432.11	-4.627	0.811	1.607	10.0	6.0	173.98	3.0	4.0	InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t15-,18-,19+,20-,22+/m0/s1	MANWEJPUTNQLGH-CPSAJTAXSA-L	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)OS(=O)(=O)O)O)OS(=O)(=O)O)[O-])[O-]
NPC103126	MANWEJPUTNQLGH-CPSAJTAXSA-N	n.a.	n.a.	5318670	636.01	-0.045	-0.002	-0.727	18.0	6.0	283.09	9.0	4.0	InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t15-,18-,19+,20-,22+/m0/s1	MANWEJPUTNQLGH-CPSAJTAXSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O1)OS(=O)(=O)O)O)OS(=O)(=O)O)[O-])[O-]
NPC10314	2,5,6-Trimethoxy-9,10-Dihydrophenanthrene-1,7-Diol	2,5,6-trimethoxy-9,10-dihydrophenanthrene-1,7-diol	CHEMBL254599	24762425	302.12	-3.945	2.783	2.873	5.0	2.0	68.15	3.0	3.0	InChI=1S/C17H18O5/c1-20-13-7-6-10-11(15(13)19)5-4-9-8-12(18)16(21-2)17(22-3)14(9)10/h6-8,18-19H,4-5H2,1-3H3	OHYOIWRALJDPTD-UHFFFAOYSA-N	COc1ccc2c(c1O)CCc1c2c(OC)c(c(c1)O)OC
NPC103152	GDAAEAXMNLVRCZ-SFHVURJKSA-N	n.a.	n.a.	196831	676.31	-1.258	0.489	-0.662	13.0	8.0	223.67	8.0	5.0	InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1	GDAAEAXMNLVRCZ-SFHVURJKSA-N	CC(=CCc1c(ccc([C@H]2Cc3c(cc(c(CC=C(C)C)c3OC)OC)OC2)c1O)O)C
NPC103153	YTYYSFAKASQGGQ-TUYGXSOUSA-N	n.a.	n.a.	n.a.	332.2	-3.607	2.178	3.253	4.0	1.0	63.6	1.0	4.0	InChI=1S/C20H28O4/c1-12-13-5-6-15-19(11-13,24-16(12)21)10-7-14-18(2,3)8-4-9-20(14,15)17(22)23/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,15-,19-,20+/m1/s1	YTYYSFAKASQGGQ-TUYGXSOUSA-N	C=C1[C@@H]2CC[C@@H]3[C@@](CC[C@@H]4C(C)(C)CCC[C@@]34C(=O)O)(C2)OC1=O
NPC10316	Ethyl (9Z,12Z,15Z)-Octadeca-9,12,15-Trienoate	ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CHEMBL2005772	5367460	306.26	-3.443	4.277	3.994	2.0	0.0	26.3	15.0	0.0	InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-	JYYFMIOPGOFNPK-AGRJPVHOSA-N	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC
NPC103167	SQBVRNCDBATODN-UHFFFAOYSA-N	n.a.	n.a.	12309400	378.11	-4.846	3.864	4.498	6.0	0.0	67.13	2.0	5.0	InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-18(24-3)21(13)28-22)19(23)15(10-25-20)12-4-5-16-17(8-12)27-11-26-16/h4-10H,11H2,1-3H3	SQBVRNCDBATODN-UHFFFAOYSA-N	CC1(C)C=Cc2c3c(cc(c2O1)OC)c(=O)c(co3)c1ccc2c(c1)OCO2
NPC103169	LFMQYXZSJKQEKQ-UHFFFAOYSA-N	n.a.	n.a.	49768588	278.15	-2.79	2.689	2.488	4.0	1.0	47.92	7.0	1.0	InChI=1S/C25H26O7/c1-12(2)5-7-16-22(29)17(10-19(27)13(3)4)23(30)21-24(31)18(11-32-25(16)21)15-8-6-14(26)9-20(15)28/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3	LFMQYXZSJKQEKQ-UHFFFAOYSA-N	CC(=CCc1c(c(CC(C(=C)C)O)c(c2c(=O)c(coc12)c1ccc(cc1O)O)O)O)C
NPC103172	OCIBRRBOOBNKJY-YHDMYULQSA-N	n.a.	CHEMBL463922	636522	376.19	-4.055	1.971	1.62	6.0	1.0	82.06	1.0	5.0	InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1	OCIBRRBOOBNKJY-YHDMYULQSA-N	C=C1[C@@H]2C[C@H]([C@H]3[C@@]4(CCC[C@@]5(C)CO[C@H]([C@@H]45)OC)COC(=O)[C@]3(C2)C1=O)O
NPC103175	ZTHBJIJFCMHOBO-STEPXBIMSA-N	n.a.	n.a.	n.a.	1400.65	-2.407	-1.568	-0.937	33.0	19.0	521.43	20.0	11.0	InChI=1S/C64H104O33/c1-7-28(70)30-16-24(2)64(97-30)15-14-61(5)27-8-9-35-60(4,26(27)10-13-62(61,64)6)12-11-36(63(35,22-68)23-69)92-55-48(83)45(80)41(76)34(91-55)21-86-57-51(38(73)29(71)20-85-57)95-59-53(96-54-47(82)43(78)37(72)25(3)87-54)50(42(77)33(19-67)90-59)93-58-52(46(81)40(75)32(18-66)89-58)94-56-49(84)44(79)39(74)31(17-65)88-56/h24-25,29-59,65-69,71-84H,7-23H2,1-6H3/t24-,25+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51+,52-,53-,54+,55+,56+,57-,58+,59+,60-,61+,62+,64+/m1/s1	ZTHBJIJFCMHOBO-STEPXBIMSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H](C(CO)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC103180	BZZQPBIRQSCVAL-HWAWMFQESA-N	n.a.	n.a.	n.a.	564.31	-2.603	1.439	-0.35	12.0	8.0	198.76	9.0	4.0	InChI=1S/C27H48O12/c1-12(2)14-6-7-27(3)13(10-36-25-23(34)21(32)19(30)17(8-28)38-25)4-5-16(27)15(14)11-37-26-24(35)22(33)20(31)18(9-29)39-26/h12-26,28-35H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m1/s1	BZZQPBIRQSCVAL-HWAWMFQESA-N	CC(C)[C@H]1CC[C@]2(C)[C@H](CC[C@@H]2[C@@H]1CO[C@@H]1[C@@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)CO[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O
NPC103185	BZYSFJMTCUKKOB-HNNXBMFYSA-N	n.a.	n.a.	70698200	400.22	-4.217	4.308	6.765	5.0	2.0	87.74	9.0	2.0	InChI=1S/C24H32O5/c1-6-8-9-10-16-13-18(25)29-24-17(12-11-14(3)4)22(27)20(23(28)19(16)24)21(26)15(5)7-2/h11,13,15,27-28H,6-10,12H2,1-5H3/t15-/m0/s1	BZYSFJMTCUKKOB-HNNXBMFYSA-N	CCCCCc1cc(=O)oc2c(CC=C(C)C)c(c(C(=O)[C@@H](C)CC)c(c12)O)O
NPC103197	(5R,5Ar)-5-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,8,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-6-One	(5R,5aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one	CHEMBL141117	10452586	384.12	-4.435	2.937	2.857	7.0	1.0	83.45	3.0	5.0	InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12?,18-,19+/m1/s1	RFDMNXDDRXVJTM-PUIOOCGESA-N	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OCC2Cc2c1cc1OCOc1c2
NPC10320	Pitheduloside C	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL1765596	54581283	882.5	-3.581	3.369	3.459	16.0	9.0	254.52	8.0	8.0	InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1	WBBKABSSSHJZGN-WCSFHXAVSA-N	O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
NPC103209	FHXACOPOJBXRQQ-BANNQNFNSA-N	n.a.	n.a.	11968791	742.23	-2.535	-0.314	-0.583	19.0	11.0	304.21	9.0	6.0	InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-7,11,17,19-20,22-36,38-45H,8-10H2,1H3/t11-,17?,19+,20+,22+,23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+/m0/s1	FHXACOPOJBXRQQ-BANNQNFNSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2C(=O)CC(c3ccc(cc3)O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)Oc2c1)O)O)O)O)O)O
NPC10321	QDXKAHJQAXFABR-SRWWWFMASA-N	n.a.	n.a.	10554272	532.28	-4.515	4.659	8.02	6.0	2.0	93.06	6.0	6.0	InChI=1S/C33H40O6/c1-18(2)9-10-21-23(34)15-24(35)26-27(36)22-16-31(13-11-19(3)4)17-25-30(7,8)39-32(29(31)37,14-12-20(5)6)33(22,25)38-28(21)26/h9,11-12,15-16,25,34-35H,10,13-14,17H2,1-8H3/t25-,31+,32-,33+/m0/s1	QDXKAHJQAXFABR-SRWWWFMASA-N	CC(=CCc1c(cc(c2C(=O)C3=C[C@]4(CC=C(C)C)C[C@H]5C(C)(C)O[C@@](CC=C(C)C)(C4=O)[C@@]35Oc12)O)O)C
NPC103212	HATNSSGJRODWED-SECBINFHSA-N	n.a.	n.a.	n.a.	342.07	-3.801	2.054	2.467	7.0	3.0	117.2	4.0	3.0	InChI=1S/C18H14O7/c1-9(19)18(23)24-12-6-13(21)17-14(22)8-15(25-16(17)7-12)10-2-4-11(20)5-3-10/h2-9,19-21H,1H3/t9-/m1/s1	HATNSSGJRODWED-SECBINFHSA-N	C[C@H](C(=O)Oc1cc(c2c(=O)cc(c3ccc(cc3)O)oc2c1)O)O
NPC103213	Farnesol	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol	CHEMBL25308	445070	222.2	-4.416	4.049	4.701	1.0	1.0	20.23	7.0	0.0	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+	CRDAMVZIKSXKFV-YFVJMOTDSA-N	OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
NPC103225	AIPCQJMCAJYCGF-ZIKOTGLESA-N	n.a.	n.a.	n.a.	434.12	-3.047	0.984	1.916	10.0	4.0	151.98	8.0	3.0	InChI=1S/C21H22O10/c1-28-12-7-8-14(13(9-12)19(25)26)30-21-18(24)17(23)16(22)15(31-21)10-29-20(27)11-5-3-2-4-6-11/h2-9,15-18,21-24H,10H2,1H3,(H,25,26)/t15-,16-,17+,18-,21-/m1/s1	AIPCQJMCAJYCGF-ZIKOTGLESA-N	COc1ccc(c(c1)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccccc2)O1)O)O)O
NPC103230	Decaturin D	(2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione	CHEMBL479323	11178957	473.26	-4.634	3.936	4.462	5.0	0.0	69.4	1.0	6.0	InChI=1S/C30H35NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-24H,9-13,16H2,1-5H3/t23-,24+,28-,29+,30-/m0/s1	AHYSWFBBMLPXFU-XBRQCBKPSA-N	CC1=CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]21Cc1c(cc(c3cccnc3)oc1=O)O2
NPC103238	UXGOBHOKJVVTDU-UHFFFAOYSA-N	n.a.	n.a.	11859087	394.14	-2.722	3.237	5.74	6.0	3.0	100.13	2.0	4.0	InChI=1S/C23H22O6/c1-11(2)5-6-14-20-13(9-10-23(3,4)29-20)18(26)16-17(25)12-7-8-15(24)19(27)22(12)28-21(14)16/h5,7-10,24,26-27H,6H2,1-4H3	UXGOBHOKJVVTDU-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2c(=O)c3ccc(c(c3oc12)O)O)O)C
NPC103239	ICWQJNDZXVMLCK-OLZWRCARSA-N	n.a.	n.a.	5479007	249.21	-3.126	3.622	3.806	2.0	1.0	23.47	0.0	4.0	InChI=1S/C16H27NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-15,18H,2-10H2,1H3/t11-,12+,13+,14+,15-,16-/m0/s1	ICWQJNDZXVMLCK-OLZWRCARSA-N	C[C@H]1C[C@@H]2C[C@@H]([C@H]3CCCN4CCC[C@H]2[C@@]34C1)O
NPC103245	RKRNJSMAHSAIAX-HZOFJCDDSA-N	n.a.	n.a.	11968541	932.53	-3.544	2.31	2.083	18.0	12.0	298.14	13.0	7.0	InChI=1S/C47H80O18/c1-22(2)9-8-13-46(7,65-42-39(59)36(56)34(54)27(63-42)20-61-40-37(57)32(52)25(51)19-60-40)23-10-14-45(6)31(23)24(50)17-29-44(45,5)15-11-28-43(3,4)30(12-16-47(28,29)21-49)64-41-38(58)35(55)33(53)26(18-48)62-41/h9,23-42,48-59H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27-,28?,29?,30?,31?,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44?,45?,46?,47?/m1/s1	RKRNJSMAHSAIAX-HZOFJCDDSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C2(C)CCC2C(C)(C)C(CCC12CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC103264	FJSOHLNMRNSYFR-RGLOOMPQSA-N	n.a.	n.a.	14756216	516.16	-3.809	1.462	2.86	11.0	7.0	190.28	6.0	4.0	InChI=1S/C26H28O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21,23,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,23-,26-/m1/s1	FJSOHLNMRNSYFR-RGLOOMPQSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)O)oc12)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC103267	WNLTXJGYAZRERY-YUGBDXPCSA-N	n.a.	n.a.	n.a.	320.2	-1.826	2.123	1.465	4.0	2.0	74.6	0.0	4.0	InChI=1S/C19H28O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-11,13-14,16-17,20,22H,3-9H2,1-2H3/t10-,11+,13+,14+,16-,17+,18+,19+/m1/s1	WNLTXJGYAZRERY-YUGBDXPCSA-N	C[C@]12CC(=O)C[C@H]2[C@@H]2[C@H](C[C@H]3C[C@H](CC[C@]3(C)[C@H]2C(=O)C1)O)O
NPC103271	DIJCALIAWJLDBT-FNORWQNLSA-N	n.a.	n.a.	5363493	178.17	-5.271	3.961	5.348	0.0	0.0	0.0	8.0	0.0	InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,5,7H,4,6,8-13H2,2H3/b7-5+	DIJCALIAWJLDBT-FNORWQNLSA-N	C#C/C=C/CCCCCCCCC
NPC103281	CMJGAYUQSLJSCR-WACFDSSMSA-N	n.a.	n.a.	6509497	352.09	-5.761	3.663	4.051	6.0	0.0	63.22	3.0	5.0	InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6-/t14-/m0/s1	CMJGAYUQSLJSCR-WACFDSSMSA-N	c1cc2c(cc1C[C@H]1COC(=O)/C/1=C\c1ccc3c(c1)OCO3)OCO2
NPC103284	Annomontacin	(2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one	CHEMBL110441	44337973	624.5	-4.495	4.834	8.757	7.0	5.0	123.52	28.0	2.0	InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33-,34-,35-,36-/m0/s1	ALYPJDVVTYTPDW-KISQKXGMSA-N	CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
NPC103290	8(12)Drimene	(4aS,8S,8aR)-4,4,8,8a-tetramethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene	CHEMBL507971	12184338	206.2	-5.427	4.589	5.18	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H26/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h12-13H,1,6-10H2,2-5H3/t12-,13-,15+/m0/s1	WOBFHHHYXAFVKB-KCQAQPDRSA-N	C=C1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C
NPC103299	VUUFXTUVVIEIMH-UHFFFAOYSA-N	n.a.	n.a.	5320386	494.14	-4.725	3.169	7.143	7.0	7.0	141.61	1.0	6.0	InChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3	VUUFXTUVVIEIMH-UHFFFAOYSA-N	Cc1cc2C(c3cccc(c3C(=O)c2c(c1)O)O)C1c2cc(C)cc(c2C(=O)c2c1cc(cc2O)O)O
NPC103307	Derrisin	n.a.	CHEMBL464885	10274158	428.15	-4.009	2.332	2.757	8.0	2.0	103.68	2.0	5.0	InChI=1S/C23H24O8/c1-23(2)22(26)20(25)18-12(31-23)6-5-10-19(24)17-11-7-14(27-3)15(28-4)8-13(11)29-9-16(17)30-21(10)18/h5-8,16-17,20,22,25-26H,9H2,1-4H3/t16-,17+,20+,22-/m1/s1	KANDATZVPJBSEB-HBCLNWRISA-N	CC1(C)[C@@H]([C@H](c2c(ccc3C(=O)[C@H]4c5cc(c(cc5OC[C@H]4Oc23)OC)OC)O1)O)O
NPC103308	QCJDBRHVNBUTLZ-NURSFMCSSA-N	n.a.	n.a.	n.a.	220.15	-3.01	1.529	2.195	2.0	0.0	34.14	1.0	2.0	InChI=1S/C14H20O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7,9,11H,4-6,8H2,1-3H3/t9-,11-,14+/m0/s1	QCJDBRHVNBUTLZ-NURSFMCSSA-N	C[C@H]1CC(=O)C=C2CC[C@@H](C[C@]12C)C(=O)C
NPC10331	JHLIGJWHMBDYBJ-TZTMANEESA-N	n.a.	n.a.	53388797	438.24	-4.807	4.21	4.601	5.0	2.0	79.9	4.0	5.0	InChI=1S/C27H34O5/c1-17-19-10-13-31-22(19)15-21-20(17)14-23(28)27(30)25(2,11-7-12-26(21,27)3)16-32-24(29)18-8-5-4-6-9-18/h4-6,8-10,13,17,20-21,23,28,30H,7,11-12,14-16H2,1-3H3/t17-,20-,21-,23+,25+,26+,27+/m0/s1	JHLIGJWHMBDYBJ-TZTMANEESA-N	C[C@H]1c2ccoc2C[C@H]2[C@H]1C[C@H]([C@]1([C@](C)(CCC[C@]21C)COC(=O)c1ccccc1)O)O
NPC103318	WLBPRBAOWJHYPP-UHFFFAOYSA-N	n.a.	n.a.	n.a.	616.4	-4.589	4.308	6.467	8.0	3.0	130.36	17.0	4.0	InChI=1S/C24H28O6/c1-12(2)6-7-14-13(3)10-17-20(22(14)27)23(28)19-15(8-9-24(4,5)29)21(26)16(25)11-18(19)30-17/h6,10-11,25-27,29H,7-9H2,1-5H3	WLBPRBAOWJHYPP-UHFFFAOYSA-N	CC(=CCc1c(C)cc2c(c1O)c(=O)c1c(CCC(C)(C)O)c(c(cc1o2)O)O)C
NPC103326	L-1-Phenylethyl	(1S)-1-phenylethanol	CHEMBL348446	443135	122.07	-0.801	1.233	1.274	1.0	1.0	20.23	1.0	1.0	InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1	WAPNOHKVXSQRPX-ZETCQYMHSA-N	C[C@@H](c1ccccc1)O
NPC103337	(2S,3R)-2,3-Epoxy-2,3-Dihydro-8-Hydroxylapacho	(1aS,7aR)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione	CHEMBL2023567	70685624	258.09	-4.174	2.447	3.449	4.0	1.0	66.9	2.0	3.0	InChI=1S/C15H14O4/c1-8(2)6-7-15-13(18)11-9(4-3-5-10(11)16)12(17)14(15)19-15/h3-6,14,16H,7H2,1-2H3/t14-,15+/m0/s1	LFQYQHFKJJMVTR-LSDHHAIUSA-N	CC(=CC[C@]12O[C@H]1C(=O)c1c(C2=O)c(O)ccc1)C
NPC103342	Isokaempferide	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one	CHEMBL165064	5280862	300.06	-3.577	2.636	2.879	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3	VJJZJBUCDWKPLC-UHFFFAOYSA-N	COc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O
NPC103343	UEGWMHGITVWRJW-UHFFFAOYSA-N	n.a.	n.a.	625285	361.19	-1.768	1.538	0.952	6.0	2.0	71.39	3.0	4.0	InChI=1S/C20H27NO5/c1-24-17-7-12-5-4-6-21-11-16(23)14-8-15(22)19(26-3)10-20(14,21)13(12)9-18(17)25-2/h7-9,15-16,19,22-23H,4-6,10-11H2,1-3H3	UEGWMHGITVWRJW-UHFFFAOYSA-N	COc1cc2CCCN3CC(C4=CC(C(CC34c2cc1OC)OC)O)O
NPC103344	BOFOQQHNACWIOH-RHAOSNMYSA-N	n.a.	n.a.	46830349	444.2	-2.294	0.376	1.037	10.0	6.0	158.3	9.0	2.0	InChI=1S/C21H32O10/c1-2-3-4-5-6-7-8-9-10-28-19-17(25)16(24)15(23)14(31-19)11-29-20-18(26)21(27,12-22)13-30-20/h14-20,22-27H,2-3,8-13H2,1H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1	BOFOQQHNACWIOH-RHAOSNMYSA-N	CCCC#CC#CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O
NPC103346	2-Naphthaldehyde	naphthalene-2-carbaldehyde	CHEMBL2289234	6201	156.06	-3.593	2.756	2.758	1.0	0.0	17.07	1.0	2.0	InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H	PJKVFARRVXDXAD-UHFFFAOYSA-N	O=Cc1ccc2c(c1)cccc2
NPC103347	GMTCLSZGPOBNLA-UHFFFAOYSA-N	n.a.	n.a.	n.a.	318.22	-4.467	4.18	4.404	3.0	2.0	53.6	3.0	3.0	InChI=1S/C5H12NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)	GMTCLSZGPOBNLA-UHFFFAOYSA-N	C[N](C)(C)CC(=O)O
NPC103348	RZQBBGYIEUNQIV-YUTCNCBUSA-N	n.a.	n.a.	n.a.	220.15	-4.475	3.089	3.729	2.0	0.0	22.37	3.0	2.0	InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13+,14-/m0/s1	RZQBBGYIEUNQIV-YUTCNCBUSA-N	C=C[C@@]1(C)CC[C@H]([C@@H](C)c2ccc(C)o2)O1
NPC103349	BYBDRFPMKPUWDZ-NBVZOQEMSA-N	n.a.	n.a.	3000798	642.22	-2.865	-0.412	-0.44	16.0	6.0	245.04	7.0	6.0	InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,23-,25+,27-,28+,29-/m0/s1	BYBDRFPMKPUWDZ-NBVZOQEMSA-N	C[C@H]1[C@@H]2C[C@@H]3[C@]45CO[C@@]([C@@H]5[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]4[C@@]2(C)C=C(C1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC
NPC103354	YAAJRTVBAVFJQG-CYBMUJFWSA-N	n.a.	n.a.	5317333	344.09	-3.484	1.818	2.977	7.0	4.0	124.29	3.0	3.0	InChI=1S/C18H16O7/c1-8(19)16-9(2-11(20)6-14(16)22)4-13-5-10-3-12(21)7-15(23)17(10)18(24)25-13/h2-3,6-7,13,20-23H,4-5H2,1H3/t13-/m1/s1	YAAJRTVBAVFJQG-CYBMUJFWSA-N	CC(=O)c1c(cc(cc1O)O)C[C@@H]1Cc2cc(cc(c2C(=O)O1)O)O
NPC103356	Stipulin	(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one	CHEMBL1169874	10069091	392.2	-3.703	4.254	6.423	4.0	3.0	77.76	7.0	2.0	InChI=1S/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b12-8+	UENVXGIVHQSJHZ-XYOKQWHBSA-N	CC(=CCc1cc(ccc1O)/C=C/C(=O)c1cc(CC=C(C)C)c(cc1O)O)C
NPC103370	JVYKKRDPTBBMIB-BLLLJJGKSA-N	n.a.	n.a.	52912460	274.12	-2.173	2.378	2.413	4.0	1.0	59.67	4.0	2.0	InChI=1S/C16H18O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,8,12H,1,3,7H2,2,4-5H3/t12-,16+/m0/s1	JVYKKRDPTBBMIB-BLLLJJGKSA-N	C=C[C@]1(C)C=C2C(=C(C)C(=O)O2)C[C@H]1C(=C)C(=O)OC
NPC103375	CDFFZXPBQHQMNM-UXRPBPJUSA-N	n.a.	n.a.	n.a.	410.32	-5.198	5.533	8.37	2.0	1.0	29.46	9.0	2.0	InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-23(5)24(6)26(29)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m0/s1	CDFFZXPBQHQMNM-UXRPBPJUSA-N	CC(=CCC/C(=C/CC/C(=C/CC[C@@]1(C)CCc2cc(C)c(C)c(c2O1)O)/C)/C)C
NPC103379	(1S)-Juziphine	(1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol	CHEMBL462956	14526074	299.15	-2.173	2.428	2.263	4.0	2.0	52.93	3.0	3.0	InChI=1S/C18H21NO3/c1-19-10-9-13-5-8-16(22-2)18(21)17(13)15(19)11-12-3-6-14(20)7-4-12/h3-8,15,20-21H,9-11H2,1-2H3/t15-/m0/s1	QRKWLDOOAQAGAE-HNNXBMFYSA-N	CN1CCc2ccc(c(c2[C@@H]1Cc1ccc(cc1)O)O)OC
NPC103382	MIIMVCLEBONLDP-SCSAIBSYSA-N	n.a.	n.a.	102258989	228.02	-2.987	1.98	3.573	4.0	2.0	66.76	0.0	2.0	InChI=1S/C10H9ClO4/c1-4-2-5-7(12)3-6(11)9(13)8(5)10(14)15-4/h3-4,12-13H,2H2,1H3/t4-/m1/s1	MIIMVCLEBONLDP-SCSAIBSYSA-N	C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)Cl)O
NPC103383	PHSKKUGTTBRRRA-JAXLGGSGSA-N	n.a.	n.a.	21668708	344.24	-5.56	4.42	5.372	3.0	1.0	46.53	3.0	3.0	InChI=1S/C22H32O3/c1-13(2)16-11-15-7-8-19-21(4,5)20(25-14(3)23)9-10-22(19,6)17(15)12-18(16)24/h11-13,19-20,24H,7-10H2,1-6H3/t19-,20-,22+/m0/s1	PHSKKUGTTBRRRA-JAXLGGSGSA-N	CC(C)c1cc2CC[C@H]3C(C)(C)[C@H](CC[C@]3(C)c2cc1O)OC(=O)C
NPC103387	2-Phenylethyl 2-Methylpropanoate	2-phenylethyl 2-methylpropanoate	CHEMBL3184929	7655	192.12	-3.179	2.96	3.085	2.0	0.0	26.3	5.0	1.0	InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3	JDQVBGQWADMTAM-UHFFFAOYSA-N	O=C(C(C)C)OCCc1ccccc1
NPC103390	SKTNVTDTHGDEEV-BPLDGKMQSA-N	n.a.	n.a.	21575628	220.18	-4.289	3.018	3.235	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h9-10,12,14,16H,3,5-8H2,1-2,4H3/t12-,14-,15-/m1/s1	SKTNVTDTHGDEEV-BPLDGKMQSA-N	CC(C)[C@@H]1CC[C@]2(C)C(=C1)C(=C)CC[C@H]2O
NPC103398	Oregonin	(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one	CHEMBL464570	14707658	478.18	-2.109	0.133	0.331	10.0	7.0	177.14	10.0	3.0	InChI=1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1	AQRNEKDRSXYJIN-IRFILORWSA-N	C(CC(=O)C[C@H](CCc1ccc(c(c1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)c1ccc(c(c1)O)O
NPC103402	KKFIZYKKQLWBKH-UHFFFAOYSA-N	n.a.	n.a.	25203730	332.2	-4.275	3.052	6.11	4.0	3.0	77.76	6.0	1.0	InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3	KKFIZYKKQLWBKH-UHFFFAOYSA-N	CC(=CCc1c(c(CC=C(C)C)c(c(C(=O)C(C)C)c1O)O)O)C
NPC103409	Skimmin	7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one	CHEMBL526377	99693	324.08	-1.952	-0.28	-0.36	8.0	4.0	129.59	3.0	3.0	InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1	VPAOSFFTKWUGAD-TVKJYDDYSA-N	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O
NPC103420	Morusyunnansins F	4-[(2S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol	CHEMBL1951300	57333040	326.15	-3.089	3.691	5.039	4.0	3.0	69.92	3.0	3.0	InChI=1S/C20H22O4/c1-12(2)3-7-16-17(22)9-4-13-5-10-19(24-20(13)16)15-8-6-14(21)11-18(15)23/h3-4,6,8-9,11,19,21-23H,5,7,10H2,1-2H3/t19-/m0/s1	ZKQRTKHIRJLHLJ-IBGZPJMESA-N	CC(=CCc1c(ccc2CC[C@@H](c3ccc(cc3O)O)Oc12)O)C
NPC103438	UCBTXCZDWDKENW-RMRHIDDWSA-N	n.a.	n.a.	21635672	248.14	-3.211	2.64	2.708	3.0	2.0	53.6	0.0	3.0	InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h11-13,16H,1,4-7H2,2-3H3/t11-,12-,13+,15+/m0/s1	UCBTXCZDWDKENW-RMRHIDDWSA-N	C=C1CC[C@H]([C@]2(C)C[C@H]3C(=C(C)C(=O)O3)C[C@@H]12)O
NPC103448	Neokadsuranin	n.a.	CHEMBL485477	44575997	414.17	-5.996	3.763	4.311	7.0	0.0	64.61	4.0	5.0	InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1	RNIZTMIJCBCDBR-XJSVZPCESA-N	COc1cc2[C@H]3O[C@H]([C@@H]([C@@H]3C)C)c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1
NPC103459	DFOCCDUEYLZMRH-UQCMEYCASA-N	n.a.	n.a.	70698020	335.14	-2.409	0.382	0.562	7.0	3.0	91.62	1.0	5.0	InChI=1S/C17H21NO6/c1-22-13-9-7-18-5-4-16(10(9)6-12-14(13)24-8-23-12)15(20)11(19)2-3-17(16,18)21/h6,11,15,19-21H,2-5,7-8H2,1H3/t11-,15-,16+,17-/m0/s1	DFOCCDUEYLZMRH-UQCMEYCASA-N	COc1c2CN3CC[C@@]4(c2cc2c1OCO2)[C@H]([C@H](CC[C@@]34O)O)O
NPC103465	GQLQVPZSTWXDBQ-DVPLLZJVSA-N	n.a.	n.a.	5318329	536.19	-3.145	0.744	0.085	12.0	6.0	176.76	7.0	5.0	InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14?,19-,20-,21+,22-,23?,24?,25-,26?/m1/s1	GQLQVPZSTWXDBQ-DVPLLZJVSA-N	COc1cc(ccc1O)C1C2(COC(c3ccc(c(c3)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C2CO1)O
NPC10348	ULYJPGZRBXBUMU-NPSKBOHFSA-N	n.a.	n.a.	n.a.	570.25	-4.954	3.08	3.931	10.0	1.0	138.57	5.0	6.0	InChI=1S/C31H38O10/c1-15(2)9-23(34)40-27-26-25(16(3)31(36)20(32)10-18(30(27,31)6)17-7-8-37-13-17)29(5)19-11-22(33)38-14-28(19,4)41-24(35)12-21(29)39-26/h7-8,13,15,18-19,21,25-27,36H,3,9-12,14H2,1-2,4-6H3/t18-,19-,21-,25-,26+,27-,28+,29+,30+,31+/m0/s1	ULYJPGZRBXBUMU-NPSKBOHFSA-N	CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C(=C)[C@]3(C(=O)C[C@@H](c4ccoc4)[C@]13C)O)[C@]1(C)[C@H]3CC(=O)OC[C@@]3(C)OC(=O)C[C@@H]1O2
NPC103483	VZFRNCSOCOPNDB-UQJDIMSYSA-N	n.a.	n.a.	5311075	311.14	-1.679	4.791	-0.347	7.0	4.0	123.93	7.0	1.0	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10-,11+,13-/m0/s1	VZFRNCSOCOPNDB-UQJDIMSYSA-N	C/C(=C/C=C/[C@H](C)C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
NPC103487	FFKXVKSBBRVQCC-PMERELPUSA-N	n.a.	n.a.	n.a.	490.37	-4.432	4.877	9.901	5.0	3.0	86.99	20.0	2.0	InChI=1S/C30H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)24-27(33)29-26(32)22-25(31)23-28(29)35-30/h22-23,31-32,34H,2-21,24H2,1H3/t30-/m0/s1	FFKXVKSBBRVQCC-PMERELPUSA-N	CCCCCCCCCCCCCCCCCCCCC[C@]1(CC(=O)c2c(cc(cc2O1)O)O)O
NPC103488	(+)-(S)-Dihydro-Ar-Turmerone	(6S)-2-methyl-6-(4-methylphenyl)heptan-4-one	CHEMBL1668334	13970960	218.17	-3.96	4.017	3.984	1.0	0.0	17.07	5.0	1.0	InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-8,11,13H,9-10H2,1-4H3/t13-/m0/s1	FWSUEHMNQCROMJ-ZDUSSCGKSA-N	CC(CC(=O)C[C@@H](c1ccc(cc1)C)C)C
NPC10349	VEQOUQWWEZDGIO-PIGJLUHJSA-N	n.a.	n.a.	70697930	456.36	-5.071	4.796	6.427	3.0	2.0	57.53	7.0	3.0	InChI=1S/C30H48O3/c1-19(2)22-11-9-20(3)23(29(22,7)18-16-27(32)33)12-13-24-21(4)10-14-25-28(5,6)26(31)15-17-30(24,25)8/h9,22-26,31H,1,4,10-18H2,2-3,5-8H3,(H,32,33)/t22-,23-,24-,25-,26-,29-,30+/m0/s1	VEQOUQWWEZDGIO-PIGJLUHJSA-N	C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@H](CC[C@]23C)O)[C@@]1(C)CCC(=O)O
NPC103490	QJVGVRZZNZSYMG-XUJVJEKNSA-N	n.a.	n.a.	n.a.	246.13	-2.302	0.863	0.753	3.0	1.0	54.37	2.0	2.0	InChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11-12H,1-2,4,6,8H2,3H3,(H,17,18)/t11-,12+,15+/m1/s1	QJVGVRZZNZSYMG-XUJVJEKNSA-N	C=C([C@@H]1CC[C@@]2(C)C=CC(=O)C(=C)[C@@H]2C1)C(=O)O
NPC103491	XTGMXQCGCNTMEI-RLKKFORUSA-N	n.a.	CHEMBL515346	12314891	400.22	-4.119	2.755	2.9	5.0	2.0	83.2	2.0	6.0	InChI=1S/C24H32O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12,15-20,25-26H,3-4,6-11,13H2,1H3/t15-,16+,17+,18-,19-,20-,22-,23-,24-/m1/s1	XTGMXQCGCNTMEI-RLKKFORUSA-N	C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34CO)O)[C@]32[C@@H](C[C@@H]1c1ccc(=O)oc1)O3
NPC103497	PESGIJSKABCHLK-YPKPFQOOSA-N	n.a.	n.a.	49771170	253.11	-4.094	3.54	3.753	3.0	1.0	41.82	2.0	3.0	InChI=1S/C16H15NO2/c1-11-9-13(7-8-15(11)18)14-10-16(19-17-14)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3/b14-13-	PESGIJSKABCHLK-YPKPFQOOSA-N	CC1=C/C(=C\2/CC(c3ccccc3)ON2)/C=CC1=O
NPC103501	BWALZYVILRSXNY-FGARJFSKSA-N	n.a.	n.a.	n.a.	248.14	-4.319	3.911	4.023	3.0	1.0	50.44	0.0	3.0	InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7?/t12-,13-,14-,15-/m1/s1	BWALZYVILRSXNY-FGARJFSKSA-N	C#C/C=C\C[C@@H]1[C@@H](CC=CC[C@H]([C@@H](CC)Br)O1)Cl
NPC103505	QIVBVEZLUWGMPA-ZMKKNZQLSA-N	n.a.	n.a.	102408530	728.27	-4.203	2.547	2.936	15.0	6.0	212.29	15.0	5.0	InChI=1S/C37H44O15/c1-45-26-12-19(5-8-24(26)38)7-10-31(40)49-18-30-33(42)34(43)35(44)37(52-30)51-17-23-22(11-20-6-9-25(39)27(13-20)46-2)16-50-36(23)21-14-28(47-3)32(41)29(15-21)48-4/h5-10,12-15,22-23,30,33-39,41-44H,11,16-18H2,1-4H3/b10-7-/t22-,23-,30+,33+,34-,35+,36+,37+/m0/s1	QIVBVEZLUWGMPA-ZMKKNZQLSA-N	COc1cc(ccc1O)/C=C\C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](OC[C@H]2[C@@H](Cc3ccc(c(c3)OC)O)CO[C@@H]2c2cc(c(c(c2)OC)O)OC)O1)O)O)O
NPC103509	Tricrozarin B	n.a.	CHEMBL477533	n.a.	280.06	-3.192	2.072	1.948	7.0	2.0	102.29	3.0	2.0	InChI=1S/C13H12O7/c1-18-6-4-5(14)7-8(9(6)15)11(17)13(20-3)12(19-2)10(7)16/h4,14-15H,1-3H3	BMXJCHIEWJGGAA-UHFFFAOYSA-N	COc1cc(c2c(c1O)C(=O)C(=C(C2=O)OC)OC)O
NPC103516	YEZADMVRJKFTLM-AGEFXADYSA-N	n.a.	n.a.	n.a.	400.22	-3.743	2.017	1.983	5.0	2.0	87.74	1.0	5.0	InChI=1S/C29H43NO4/c1-16-15-30-24(14-25(16)33)17(2)27-26(34-18(3)31)13-23-21-7-6-19-12-20(32)8-10-28(19,4)22(21)9-11-29(23,27)5/h6,16-17,20-23,26-27,32H,7-15H2,1-5H3/t16-,17-,20+,21-,22+,23+,26-,27-,28+,29+/m1/s1	YEZADMVRJKFTLM-AGEFXADYSA-N	C[C@@H]1CN=C(CC1=O)[C@@H](C)[C@@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)OC(=O)C
NPC103518	CMOVPBJSCURJDN-RRGUOAIQSA-N	n.a.	n.a.	46919486	543.14	-4.101	3.437	4.494	8.0	3.0	102.34	2.0	6.0	InChI=1S/C26H30BrN3O5/c1-6-22(2,3)26-24(33,13-25(34)21(32)29-11-7-8-17(29)20(31)30(25)26)15-12-16(27)19-14(18(15)28-26)9-10-23(4,5)35-19/h6,9-10,12,17,28,33-34H,1,7-8,11,13H2,2-5H3/t17-,24+,25-,26-/m0/s1	CMOVPBJSCURJDN-RRGUOAIQSA-N	C=CC(C)(C)[C@]12[C@@](C[C@@]3(C(=O)N4CCC[C@H]4C(=O)N23)O)(c2cc(c3c(C=CC(C)(C)O3)c2N1)Br)O
NPC103522	DWUXLTHMRXTVCJ-RDWLVGASSA-N	n.a.	n.a.	5321446	355.21	-4.337	2.72	2.799	4.0	1.0	49.77	2.0	9.0	InChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22-/m0/s1	DWUXLTHMRXTVCJ-RDWLVGASSA-N	C=C1CC23C[C@@]4(C5C6(C)CCCC75C3C(C1CC2C7N4C6)OC(=O)C)O
NPC103523	Annomuricin A	(2S)-2-methyl-4-[(2R,8R,9R,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one	CHEMBL452632	44575649	612.46	-5.379	4.255	7.099	8.0	6.0	143.75	26.0	2.0	InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28+,29+,30+,31-,32+,33+,34+/m0/s1	LPDLLEWSLYZCOC-SIQKIFQBSA-N	CCCCCCCCCCCC[C@@H]([C@H]1CC[C@H]([C@@H](CCC[C@H]([C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O)O)O1)O
NPC103524	VREXGHBHPUSDKC-UHFFFAOYSA-N	n.a.	n.a.	636548	322.12	-3.48	4.055	5.491	4.0	2.0	62.83	2.0	4.0	InChI=1S/C20H18O4/c1-11(2)3-5-14-17(22)8-7-15-19(14)23-10-16-13-6-4-12(21)9-18(13)24-20(15)16/h3-4,6-9,21-22H,5,10H2,1-2H3	VREXGHBHPUSDKC-UHFFFAOYSA-N	CC(=CCc1c(ccc2-c3c(COc12)c1ccc(cc1o3)O)O)C
NPC103527	WPMWSYYVAMDDNR-URNWNBMOSA-N	n.a.	CHEMBL3600945	n.a.	338.25	-3.73	1.993	2.06	4.0	3.0	77.76	3.0	2.0	InChI=1S/C20H34O4/c1-7-13(2)14(21)12-15-18(5,23)10-11-20(24)17(3,4)9-8-16(22)19(15,20)6/h7,15-16,22-24H,8-12H2,1-6H3/b13-7+/t15-,16-,18+,19-,20+/m0/s1	WPMWSYYVAMDDNR-URNWNBMOSA-N	C/C=C(\C)/C(=O)C[C@H]1[C@@](C)(CC[C@]2(C(C)(C)CC[C@@H]([C@]12C)O)O)O
NPC103531	NMHNNGLQZHGFFA-FRCLPOJLSA-N	n.a.	n.a.	102165350	440.29	-5.279	4.825	6.518	4.0	0.0	44.76	17.0	2.0	InChI=1S/C48H70O17/c1-24-40(52)33(57-7)21-38(59-24)65-42-26(3)61-39(22-34(42)58-8)64-41-25(2)60-37(20-32(41)51)62-31-14-15-44(5)29(19-31)13-16-47(55)35(44)23-36(63-43(53)28-9-11-30(50)12-10-28)45(6)46(54,27(4)49)17-18-48(45,47)56/h9-13,24-26,31-42,50-52,54-56H,14-23H2,1-8H3/t24-,25+,26+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,44-,45+,46+,47-,48+/m0/s1	NMHNNGLQZHGFFA-FRCLPOJLSA-N	C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)c2ccc(cc2)O)O)C1)OC)O
NPC103533	Prunose I	[(2R,3R,4R,5R)-3-acetyloxy-5-(acetyloxymethyl)-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL504221	44575960	712.22	-2.848	0.415	1.13	18.0	3.0	246.18	20.0	3.0	InChI=1S/C32H40O18/c1-16(33)42-12-24-28(46-18(3)35)30(48-20(5)37)27(40)23(49-24)14-45-32(15-44-17(2)34)31(41)29(47-19(4)36)25(50-32)13-43-26(39)11-8-21-6-9-22(38)10-7-21/h6-11,23-25,27-31,38,40-41H,12-15H2,1-5H3/b11-8+/t23-,24-,25-,27+,28-,29+,30-,31-,32-/m1/s1	IWFNDNSEUAIXJM-KVWRXITHSA-N	CC(=O)OC[C@@]1(OC[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)OC(=O)C)OC(=O)C)O[C@@H]([C@@H]([C@H]1O)OC(=O)C)COC(=O)/C=C/c1ccc(cc1)O
NPC103534	JLPDBLFIVFSOCC-XYXFTTADSA-N	n.a.	n.a.	11541511	576.33	-4.611	3.54	4.136	9.0	3.0	127.82	6.0	6.0	InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1	JLPDBLFIVFSOCC-XYXFTTADSA-N	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](C[C@]32O)OC(=O)C)C1)OC)O
NPC103540	Danthron	1,8-dihydroxyanthracene-9,10-dione	CHEMBL53418	2950	240.04	-5.575	2.8	3.704	4.0	2.0	74.6	0.0	3.0	InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H	QBPFLULOKWLNNW-UHFFFAOYSA-N	Oc1cccc2c1C(=O)c1c(C2=O)cccc1O
NPC103553	NPZMKXJJWSFOQL-VQHVLOKHSA-N	n.a.	n.a.	5367374	178.17	-5.301	4.43	5.303	0.0	0.0	0.0	6.0	0.0	InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h7,9H,3-6,8,10,12H2,1-2H3/b9-7+	NPZMKXJJWSFOQL-VQHVLOKHSA-N	CCC/C=C/C#CCCCCCC
NPC103557	GZGROEXVPWSNDV-LKEWCRSYSA-N	n.a.	n.a.	11105821	172.11	-1.68	0.955	1.757	3.0	1.0	46.53	1.0	1.0	InChI=1S/C9H16O3/c1-5(2)9-6(3)7(10)4-8(11)12-9/h5-7,9-10H,4H2,1-3H3/t6-,7+,9+/m0/s1	GZGROEXVPWSNDV-LKEWCRSYSA-N	CC(C)[C@@H]1[C@@H](C)[C@@H](CC(=O)O1)O
NPC103560	4-Bromo-5-(Bromomethylene)Furan-2(5H)-One	(5Z)-4-bromo-5-(bromomethylidene)furan-2-one	CHEMBL1253219	10131246	251.84	-2.093	1.165	2.34	2.0	0.0	26.3	0.0	1.0	InChI=1S/C5H2Br2O2/c6-2-4-3(7)1-5(8)9-4/h1-2H/b4-2-	DPGLBHQUHFJRJS-RQOWECAXSA-N	C1=C(/C(=C/Br)/OC1=O)Br
NPC103569	CRZUKDMWTZQWQG-DOIYPIOUSA-N	n.a.	n.a.	101394765	520.16	-3.228	0.877	1.328	12.0	5.0	181.44	8.0	4.0	InChI=1S/C25H28O12/c1-2-15-23(35-11-16-22(31)33-10-9-25(15,16)32)37-24-21(30)20(29)19(28)17(36-24)12-34-18(27)8-5-13-3-6-14(26)7-4-13/h2-8,11,15,17,19-21,23-24,26,28-30,32H,1,9-10,12H2/b8-5+/t15-,17+,19+,20-,21+,23-,24-,25+/m0/s1	CRZUKDMWTZQWQG-DOIYPIOUSA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCC[C@@]12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(cc2)O)O1)O)O)O
NPC10357	OAVCGVSJTQIJAZ-JKSUJKDBSA-N	n.a.	n.a.	n.a.	334.07	-3.043	0.511	0.209	8.0	5.0	136.68	2.0	3.0	InChI=1S/C16H14O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,15-20,22H,1H3/t15-,16+/m0/s1	OAVCGVSJTQIJAZ-JKSUJKDBSA-N	COc1cc(cc2c1C(=O)[C@@H]([C@@H](c1cc(c(c(c1)O)O)O)O2)O)O
NPC103585	RYYFGGXCSSVYIZ-UHFFFAOYSA-N	n.a.	n.a.	5317540	390.11	-6.376	4.231	5.259	4.0	1.0	43.26	7.0	4.0	InChI=1S/C29H36N2O6/c1-14-9-23-25(18(14)12-32)17(27(33)37-23)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3	RYYFGGXCSSVYIZ-UHFFFAOYSA-N	CC1CC2C(C(CC(C)C3=NC4CC5(c6ccccc6N(C5=O)OC)C5CC3C4CO5)C(=O)O2)C1CO
NPC103587	MXQDZWQIRGRELN-ZPRJXLKYSA-N	n.a.	n.a.	101696501	634.41	-3.815	3.86	4.067	9.0	6.0	156.91	3.0	6.0	InChI=1S/C36H58O9/c1-18-11-14-36(30(41)42)16-15-33(6)20(27(36)35(18,8)43)9-10-23-32(5)17-21(37)28(31(3,4)22(32)12-13-34(23,33)7)45-29-26(40)25(39)24(38)19(2)44-29/h9,18-19,21-29,37-40,43H,10-17H2,1-8H3,(H,41,42)/t18-,19-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1	MXQDZWQIRGRELN-ZPRJXLKYSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C)O3)O)O)O)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC103593	ZUKZAQFFEBCYLE-FZDJYLQRSA-N	n.a.	n.a.	n.a.	324.19	-6.672	3.829	7.141	2.0	0.0	34.14	15.0	0.0	InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17+,18+,19+,20+,21-,22-,23-,24-/m0/s1	ZUKZAQFFEBCYLE-FZDJYLQRSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
NPC103594	KWUFIDBPFUUSIN-XQRVVYSFSA-N	n.a.	n.a.	20260950	163.03	-1.832	0.894	0.708	4.0	1.0	58.89	4.0	0.0	InChI=1S/C5H9NO3S/c1-3-9-5(7)4(6-8)10-2/h8H,3H2,1-2H3/b6-4-	KWUFIDBPFUUSIN-XQRVVYSFSA-N	CCOC(=O)/C(=N/O)/SC
NPC103598	YOTUXHIWBVZAJQ-GCCMSUICSA-N	n.a.	n.a.	23641114	467.29	-2.991	1.499	1.036	8.0	3.0	100.85	6.0	6.0	InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15-,16+,17?,18+,19?,20?,21+,22+,23-,24+,25-/m1/s1	YOTUXHIWBVZAJQ-GCCMSUICSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34C5C[C@@H]6[C@@H](C[C@@](C5[C@H]6OC)([C@@](C(C23)OC)([C@@H]14)O)O)OC)OC)CO
NPC103608	FWPQMKZSFDFHKZ-IKPIUSLMSA-N	n.a.	n.a.	n.a.	680.2	-3.394	3.157	6.298	9.0	9.0	182.07	3.0	9.0	InChI=1S/C42H32O9/c43-21-5-1-18(2-6-21)33-28-14-23(45)9-10-27(28)37-36-29(15-26(48)16-30(36)49)38(33)40-32(51)17-31(50)39-35(20-11-24(46)13-25(47)12-20)34(41(37)42(39)40)19-3-7-22(44)8-4-19/h1-17,33-35,37-38,41,43-51H/t33-,34+,35+,37+,38+,41-/m0/s1	FWPQMKZSFDFHKZ-IKPIUSLMSA-N	c1cc(ccc1[C@H]1c2cc(ccc2[C@@H]2c3c(cc(cc3O)O)[C@H]1c1c(cc(c3[C@H](c4cc(cc(c4)O)O)[C@@H](c4ccc(cc4)O)[C@@H]2c13)O)O)O)O
NPC103612	Ethyl (2S)-2-Hydroxypropanoate	ethyl (2S)-2-hydroxypropanoate	CHEMBL3560966	92831	118.06	0.558	0.143	0.055	3.0	1.0	46.53	3.0	0.0	InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m0/s1	LZCLXQDLBQLTDK-BYPYZUCNSA-N	CCOC(=O)[C@@H](O)C
NPC103614	QACRJXSXSVUOFZ-HINKZNOMSA-N	n.a.	n.a.	5317657	540.16	-3.643	0.81	1.817	11.0	5.0	183.96	8.0	4.0	InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1	QACRJXSXSVUOFZ-HINKZNOMSA-N	Cc1cc(c(c2c1c(=O)cc(CC(=O)C)o2)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)/C=C/c1ccc(cc1)O)O
NPC103619	XQCGNURMLWFQJR-LZLVDNNYSA-N	n.a.	n.a.	6708764	548.3	-3.225	1.934	1.413	9.0	4.0	138.82	5.0	6.0	InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17?,19-,20?,21?,22?,23?,25?,26?,27+,28-,29-,30-/m0/s1	XQCGNURMLWFQJR-LZLVDNNYSA-N	CC1C(C(CC(O1)O[C@H]1CC[C@]2(C=O)C3CC[C@]4(C)C(CC[C@@]4(C3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)OC)O
NPC103624	OMLGWPFZAAVCBS-BAQUWZKJSA-N	n.a.	n.a.	11048966	470.17	-4.576	0.737	1.05	10.0	2.0	125.84	5.0	7.0	InChI=1S/C24H26N2O8/c1-32-14-6-4-5-13-16(14)26(20(30)34-3)23-10-9-21(18(28)24(23,31)19(29)33-2)8-7-15(27)25-12-11-22(13,23)17(21)25/h4-8,17-18,28,31H,9-12H2,1-3H3/t17-,18+,21-,22+,23-,24+/m0/s1	OMLGWPFZAAVCBS-BAQUWZKJSA-N	COc1cccc2c1N(C(=O)OC)[C@@]13CC[C@]4(C=CC(=O)N5CC[C@]21[C@H]45)[C@H]([C@]3(C(=O)OC)O)O
NPC103627	Charantoside Vi	n.a.	CHEMBL400981	23626323	632.43	-5.153	4.379	5.781	8.0	4.0	117.84	8.0	6.0	InChI=1S/C37H60O8/c1-21(2)17-23(42-8)18-22(3)24-11-13-35(7)26-12-14-37-27(36(26,20-43-37)16-15-34(24,35)6)9-10-28(33(37,4)5)45-32-31(41)30(40)29(39)25(19-38)44-32/h12,14,17,22-32,38-41H,9-11,13,15-16,18-20H2,1-8H3/t22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32+,34-,35+,36+,37-/m1/s1	NMIXDARFKVGBJR-FSHMXENQSA-N	CO[C@@H](C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@]2([C@H]3CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)OC1)C)C)C=C(C)C
NPC103633	Preussomerin C	n.a.	CHEMBL487724	14845980	396.08	-4.673	1.464	1.619	8.0	2.0	106.98	1.0	7.0	InChI=1S/C21H16O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,17-19,22,24H,7H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1	DIBXCWWZBPEJSW-MFGAOICXSA-N	CO[C@@H]1CC(=O)c2cccc3c2[C@]21Oc1ccc(c4c1[C@]([C@H]1[C@@H]([C@@H]4O)O1)(O3)O2)O
NPC103637	Epigomisin O	n.a.	CHEMBL521975	5317081	416.18	-4.185	3.449	3.377	7.0	1.0	75.61	4.0	4.0	InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m0/s1	GWDFJIBHVSYXQL-ZKTNFTSUSA-N	COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1
NPC103647	3-Oxo-29-Hydroxyfriedelane	(4R,4aS,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bS)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one	CHEMBL516320	14108943	442.38	-4.84	4.387	5.871	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1	NAOCHKKFDYTOII-MGIZKUGISA-N	C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@]12C)CO
NPC103648	DOVPOPWCZBPBQQ-HKSXIDQLSA-N	n.a.	n.a.	11114722	404.17	-0.785	-0.481	0.162	10.0	6.0	173.98	10.0	1.0	InChI=1S/C27H46O15/c1-24(2,42-23-21(35)20(34)18(32)15(8-28)40-23)12-4-5-26(38,14-7-17(31)25(3,37)13(14)6-12)11-39-27(10-30)22(36)19(33)16(9-29)41-27/h12-16,18-23,28-30,32-38H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,18-,19-,20+,21-,22+,23+,25+,26+,27-/m1/s1	DOVPOPWCZBPBQQ-HKSXIDQLSA-N	CC(C)([C@@H]1CC[C@](CO[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)([C@H]2CC(=O)[C@](C)([C@@H]2C1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC103649	RTGAIXBQQQCKJM-UHFFFAOYSA-N	n.a.	n.a.	44259328	598.35	-3.741	2.566	4.091	8.0	3.0	122.52	6.0	5.0	InChI=1S/C19H16O8/c1-8(2)19(25)27-13-4-3-9(5-11(13)21)18-17(24)16(23)15-12(22)6-10(20)7-14(15)26-18/h3-8,20-22,24H,1-2H3	RTGAIXBQQQCKJM-UHFFFAOYSA-N	CC(C)C(=O)Oc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O
NPC10366	ZHWPUQMDCMHHBR-CCKICRFUSA-N	n.a.	CHEMBL499022	21574211	1060.55	-3.334	1.935	1.987	22.0	12.0	335.06	12.0	10.0	InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,64)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,74-23)67-21-51)71-46-41(73-44-37(61)33(57)27(17-54)69-44)40(25(55)18-65-46)72-45-39(63)36(60)34(58)28(70-45)19-66-43-38(62)35(59)32(56)26(16-53)68-43/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-,43+,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1	ZHWPUQMDCMHHBR-CCKICRFUSA-N	CC(=C[C@H]1C[C@@](C)([C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]43C[C@]2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O)C
NPC103671	BYCHQEILESTMQU-FMIVXFBMSA-N	n.a.	n.a.	5355853	474.26	-4.415	3.815	4.062	7.0	1.0	98.5	9.0	4.0	InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+	BYCHQEILESTMQU-FMIVXFBMSA-N	CCC(=O)OC/C=C(\C)/CCC=C(C)C
NPC103681	DDZSTZLOUPLIAN-IGGVZGQQSA-N	n.a.	n.a.	n.a.	890.41	-3.057	1.287	1.421	20.0	10.0	310.28	19.0	6.0	InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-17-57-37(27-21(23)8-11-41(27,3)53)61-39-33(49)31(47)29(45)25(14-43)59-39)6-5-7-20(2)16-56-36(52)24-18-58-38(28-22(24)9-12-42(28,4)54)62-40-34(50)32(48)30(46)26(15-44)60-40/h17-22,25-34,37-40,43-50,53-54H,5-16H2,1-4H3/t19-,20+,21-,22-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,37+,38+,39+,40+,41+,42+/m1/s1	DDZSTZLOUPLIAN-IGGVZGQQSA-N	C[C@H](CCC[C@H](C)COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@]2(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CCOC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@]2(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC103687	IWIBKNRYVHDQHU-UHFFFAOYSA-N	n.a.	CHEMBL2419311	73346121	355.13	-6.763	4.078	4.85	5.0	2.0	66.63	3.0	5.0	InChI=1S/C22H17N3O2/c1-12(2)9-19(27)24-18-11-13-10-17(26)21-20-15(7-8-23-21)14-5-3-4-6-16(14)25(18)22(13)20/h3-11,26H,1-2H3,(H,24,27)	IWIBKNRYVHDQHU-UHFFFAOYSA-N	CC(=CC(=Nc1cc2c3n1c1ccccc1c1c3c(c(c2)O)ncc1)O)C
NPC103688	VUIHARLRBGHPEA-UHFFFAOYSA-N	n.a.	n.a.	626608	296.14	-3.971	3.925	5.977	3.0	2.0	53.6	0.0	4.0	InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3	VUIHARLRBGHPEA-UHFFFAOYSA-N	CC1COC2=C1C(=O)c1ccc3c(CCCC3(C)C)c1C2=O
NPC103690	ZUOSXOQNJTXIGG-XWVCWXBLSA-N	n.a.	n.a.	11561120	434.23	-4.263	2.552	2.834	7.0	2.0	106.2	4.0	4.0	InChI=1S/C24H34O7/c1-13(25)30-18-12-24(28)21(3,4)9-7-19(31-14(2)26)22(24,5)16-11-17-15(8-10-29-17)23(6,27)20(16)18/h8,10,16,18-20,27-28H,7,9,11-12H2,1-6H3/t16-,18-,19-,20-,22-,23-,24+/m0/s1	ZUOSXOQNJTXIGG-XWVCWXBLSA-N	CC(=O)O[C@H]1C[C@]2(C(C)(C)CC[C@@H]([C@]2(C)[C@H]2Cc3c(cco3)[C@@](C)([C@H]12)O)OC(=O)C)O
NPC103695	GNUBOQVVIAMPSG-UHFFFAOYSA-N	n.a.	n.a.	14237636	270.09	-4.211	2.98	3.049	4.0	2.0	58.92	1.0	4.0	InChI=1S/C16H14O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h4-6,17-18H,2-3,7H2,1H3	GNUBOQVVIAMPSG-UHFFFAOYSA-N	COc1c2COc3cc(cc4CCc(cc1O)c2-c34)O
NPC1037	Oxaloacetate	2-oxobutanedioic acid	CHEMBL1794791	970	132.01	-0.048	-0.394	-1.021	5.0	2.0	91.67	3.0	0.0	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)	KHPXUQMNIQBQEV-UHFFFAOYSA-N	OC(=O)CC(=O)C(=O)O
NPC103700	NGXNAIZTJAUMGV-BDAKNGLRSA-N	n.a.	n.a.	6427100	154.14	-3.201	2.658	3.095	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h4,6,8-9,11H,5,7H2,1-3H3/t8-,9+/m1/s1	NGXNAIZTJAUMGV-BDAKNGLRSA-N	CC(C)(C)[C@@H]1C=C[C@@H](CC1)O
NPC103711	CXENHBSYCFFKJS-LOQWIJHWSA-N	n.a.	n.a.	5317320	204.19	-5.167	4.66	5.501	0.0	0.0	0.0	6.0	0.0	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12-	CXENHBSYCFFKJS-LOQWIJHWSA-N	C=C/C(=C\C/C=C(/C)\CCC=C(C)C)/C
NPC103712	N-[(2S,3R,4E,8E)-1,3-Dihydroxyoctadeca-4,8-Dien-2-Yl]Hexadecanamide	N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide	CHEMBL37460	14331917	535.5	-3.16	5.262	9.958	4.0	3.0	69.56	30.0	0.0	InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+/t32-,33+/m0/s1	GMWIWVUTMCBDSP-ILAZMTIGSA-N	CCCCCCCCC/C=C/CC/C=C/[C@H]([C@H](CO)N=C(CCCCCCCCCCCCCCC)O)O
NPC10372	RKFYTTOYCOWKNS-GLPGPYIRSA-N	n.a.	n.a.	n.a.	261.17	-3.666	1.984	1.803	3.0	1.0	40.54	0.0	5.0	InChI=1S/C9H16O9/c10-1-3-5(12)7(14)9(17-3)18-4(2-11)6(13)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6-,7-,9+/m1/s1	RKFYTTOYCOWKNS-GLPGPYIRSA-N	C([C@@H]1[C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H](C(=O)O)O)O)O)O
NPC103728	DXPLUBSZMWAOPG-TWSMYHQDSA-N	n.a.	n.a.	11029048	756.21	-2.723	-0.671	-1.573	20.0	12.0	328.35	10.0	6.0	InChI=1S/C33H40O20/c34-7-17-22(39)25(42)28(45)31(50-17)49-13-5-15(37)20-16(6-13)47-10-14(21(20)38)11-1-3-12(4-2-11)48-33-30(27(44)24(41)19(9-36)52-33)53-32-29(46)26(43)23(40)18(8-35)51-32/h1-6,10,17-19,22-37,39-46H,7-9H2/t17-,18-,19-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-/m1/s1	DXPLUBSZMWAOPG-TWSMYHQDSA-N	c1cc(ccc1c1coc2cc(cc(c2c1=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC103730	XTQKCVAXPOCYKT-ZBINZKHDSA-N	n.a.	n.a.	10966925	250.16	-3.222	3.46	4.293	3.0	2.0	53.6	0.0	3.0	InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10,13,17H,4-8H2,1-3H3/t10-,13+,15-/m0/s1	XTQKCVAXPOCYKT-ZBINZKHDSA-N	CC1(C)CCC[C@@]2(C)[C@H]1CCC1=C2[C@H](O)OC1=O
NPC103736	AVQGMZMZZORTNF-QTJRKGBASA-N	n.a.	n.a.	6325326	440.11	-4.31	-0.143	1.128	9.0	1.0	132.03	3.0	6.0	InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18?,19+,20-/m0/s1	AVQGMZMZZORTNF-QTJRKGBASA-N	C[C@@]12C[C@H]3[C@@H]([C@@]4(C)[C@@H]2[C@@H]([C@@H]2[C@]5(C1=CC(=O)O[C@@H]5C(C)(CS(=O)(=O)C)O)O2)OC4=O)O3
NPC103743	Lupulone A	7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one	CHEMBL480268	11223675	412.26	-4.918	4.746	5.939	4.0	0.0	60.44	7.0	2.0	InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3	WOAGFYGUGHOSMR-UHFFFAOYSA-N	CC(=CCC1=C2C(CC=C(C)C)(C=CC(C)(C)O2)C(=O)C(=C1O)C(=O)CC(C)C)C
NPC103749	JWGLVEFPXSKNBN-VIFPVBQESA-N	n.a.	n.a.	12315281	154.14	-1.809	2.481	2.731	1.0	1.0	20.23	3.0	0.0	InChI=1S/C10H18O/c1-6-9(7-8(2)3)10(4,5)11/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1	JWGLVEFPXSKNBN-VIFPVBQESA-N	C=C[C@@H](C=C(C)C)C(C)(C)O
NPC103752	Nobilone	2,7-dihydroxy-4-methoxyfluoren-9-one	CHEMBL385256	16104871	242.06	-3.954	2.484	2.498	4.0	2.0	66.76	1.0	3.0	InChI=1S/C14H10O4/c1-18-12-6-8(16)5-11-13(12)9-3-2-7(15)4-10(9)14(11)17/h2-6,15-16H,1H3	GLMNDDJSYQXNSY-UHFFFAOYSA-N	COc1cc(cc2c1-c1ccc(cc1C2=O)O)O
NPC103754	3-Oxo-30-Hydroxylupane	(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one	CHEMBL481051	15038289	440.37	-5.475	5.28	5.753	2.0	1.0	37.3	2.0	5.0	InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1	ZUBZPUNHXGLZSQ-BHMAJAPKSA-N	OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
NPC103763	JRSJLGASDWZQGF-ILWOKKNDSA-N	n.a.	n.a.	10347565	552.13	-3.875	1.643	2.491	12.0	6.0	200.28	12.0	3.0	InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-	JRSJLGASDWZQGF-ILWOKKNDSA-N	COC(=O)/C(=C/c1ccc(c(c1)O)O)/Oc1ccc(/C=C/C(=O)OC(Cc2ccc(c(c2)O)O)C(=O)O)cc1O
NPC103770	AFEVCSJFNQWWDF-AZFNEDKCSA-N	n.a.	n.a.	16007240	1046.57	-3.276	1.75	2.123	21.0	12.0	333.67	15.0	8.0	InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1	AFEVCSJFNQWWDF-AZFNEDKCSA-N	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)([C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC103771	NEFYSBQJYCICOG-KBTANIATSA-N	n.a.	n.a.	56841054	322.17	-2.42	3.079	2.651	4.0	1.0	45.33	2.0	6.0	InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28+,29-/m1/s1	NEFYSBQJYCICOG-KBTANIATSA-N	C[C@@H]1[C@H](C[C@H]([C@](C)([C@H]2CC[C@]3(C4=CC(=O)[C@@H]5C[C@H]([C@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O)O)O)O)[C@@H](C)OC1=O
NPC103775	FNANNZAGLCKFOL-MVBRQXBDSA-N	n.a.	n.a.	5317796	418.2	-3.224	2.999	2.838	7.0	2.0	86.61	5.0	3.0	InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19?/m0/s1	FNANNZAGLCKFOL-MVBRQXBDSA-N	C[C@H]1Cc2cc(c(c(c2-c2c(cc(c(c2OC)OC)OC)C([C@H]1C)O)OC)OC)O
NPC103781	IOGKWQTYYBQQRM-HYOLUQPMSA-N	n.a.	n.a.	11091621	450.23	-3.011	1.22	1.18	8.0	3.0	130.36	4.0	4.0	InChI=1S/C24H34O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-19,21,27-29H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,21+,23+,24+/m1/s1	IOGKWQTYYBQQRM-HYOLUQPMSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)[C@H](C[C@@H](C(C)(C)[C@H]4[C@H]([C@@H]([C@]3(C2)C1=O)OC(=O)C)O)OC(=O)C)O)O
NPC103782	3-O-Methylmalonylepiocotillol Ii	3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate	CHEMBL388788	16215550	560.41	-5.382	5.236	5.897	6.0	1.0	82.06	7.0	5.0	InChI=1S/C34H56O6/c1-29(2)23-13-18-33(7)24(31(23,5)16-14-25(29)39-28(36)20-27(35)38-9)11-10-21-22(12-17-32(21,33)6)34(8)19-15-26(40-34)30(3,4)37/h21-26,37H,10-20H2,1-9H3/t21-,22+,23+,24-,25-,26-,31+,32-,33-,34+/m1/s1	ZCEVRGUYZFNGJD-WUPCDRHTSA-N	COC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C
NPC103793	IXMDYOSMFGVWJY-ZUVQAIGSSA-N	n.a.	n.a.	n.a.	248.14	-3.18	3.013	2.89	3.0	1.0	50.44	0.0	3.0	InChI=1S/C15H20O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11,13H,4-7H2,1-3H3/t8-,11-,13-,15+/m0/s1	IXMDYOSMFGVWJY-ZUVQAIGSSA-N	C[C@H]1CCC(=O)[C@@H]2C[C@H]3C(=C(C)C(=O)O3)C[C@]12C
NPC103795	MPIYIDQWIUXIQD-AHLDTSHMSA-N	n.a.	n.a.	n.a.	1052.33	-4.305	3.422	6.812	16.0	13.0	290.68	8.0	13.0	InChI=1S/C62H52O16/c63-25-45-57(73)58(74)59(75)62(78-45)31-17-30(18-36(68)19-31)48-50-40(21-38(70)23-43(50)76-60(48)28-5-13-34(66)14-6-28)51-47(27-3-11-33(65)12-4-27)55-46(26-1-9-32(64)10-2-26)49-39(20-37(69)22-41(49)71)52-54-44(24-42(72)53(51)56(54)55)77-61(52)29-7-15-35(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2/t45-,46+,47-,48+,51+,52+,55+,57+,58+,59-,60+,61-,62-/m0/s1	MPIYIDQWIUXIQD-AHLDTSHMSA-N	c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc(c4[C@H](c5cc(cc6c5[C@@H](c5cc(cc(c5)O)[C@H]5[C@H]([C@@H]([C@@H]([C@H](CO)O5)O)O)O)[C@@H](c5ccc(cc5)O)O6)O)[C@H](c5ccc(cc5)O)[C@@H]1c34)O)O[C@H]2c1ccc(cc1)O)O
NPC103798	WYUFTYLVLQZQNH-DWOUCZDBSA-N	n.a.	n.a.	5317246	208.09	-0.234	-1.791	-1.19	6.0	4.0	99.38	3.0	1.0	InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1	WYUFTYLVLQZQNH-DWOUCZDBSA-N	CCO[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
NPC103799	Tupichinol A	(2R,3R)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol	CHEMBL464202	637885	286.12	-3.448	2.921	3.18	4.0	2.0	58.92	2.0	3.0	InChI=1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3/t14-,17-/m1/s1	PSCVPMJLJOIQKC-RHSMWYFYSA-N	COc1ccc2c(c1C)O[C@@H]([C@@H](C2)O)c1ccc(cc1)O
NPC103816	Dichrostachine M	(4aR,8R,8aS)-8-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione	CHEMBL1077625	44557283	614.29	-3.785	2.452	5.135	8.0	1.0	120.11	5.0	6.0	InChI=1S/C37H42O8/c1-19-9-10-22-34(42)29(44-7)18-31(41)37(22,32-17-27(40)33-26(39)13-21(43-6)14-28(33)45-32)23(19)15-24-20(2)25(38)16-30-35(3,4)11-8-12-36(24,30)5/h9,13-14,17-18,22-24,30,39H,2,8,10-12,15-16H2,1,3-7H3/t22-,23+,24-,30-,36+,37-/m0/s1	NWFRZQVUFDCHQD-CTGSLWKSSA-N	COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)OC
NPC103823	Pulchelstyrene C	3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-1-enyl]-2,6-dimethoxyphenol	CHEMBL462719	11472544	316.13	-3.987	3.097	2.658	5.0	2.0	68.15	6.0	2.0	InChI=1S/C18H20O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h4,6-11,19-20H,5H2,1-3H3/b6-4+	VNKBHCHOGRIOTN-GQCTYLIASA-N	COc1cc(C/C=C/c2ccc(c(c2OC)O)OC)ccc1O
NPC10383	BHUXEEVRLQFWKE-UHFFFAOYSA-N	n.a.	n.a.	10105261	946.51	-3.149	0.824	0.685	19.0	12.0	307.37	10.0	9.0	InChI=1S/C14H16NO2/c1-16-13-8-10-5-7-15-6-3-4-12(15)11(10)9-14(13)17-2/h5,7-9H,3-4,6H2,1-2H3/q+1	BHUXEEVRLQFWKE-UHFFFAOYSA-N	COc1cc2cc[n+]3CCCc3c2cc1OC
NPC103833	ICJJPTZLMALYBH-ZUQDHHQASA-N	n.a.	n.a.	14565842	412.15	-3.558	1.597	2.337	7.0	2.0	114.04	5.0	4.0	InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1	ICJJPTZLMALYBH-ZUQDHHQASA-N	CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](C1)OC(=O)Cc1ccc(cc1)O
NPC103834	ILRKKHJEINIICQ-UFTZEXNXSA-N	n.a.	n.a.	45357226	822.4	-3.823	2.3	2.565	16.0	8.0	267.04	7.0	7.0	InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35?,38+,39-,40-,41+,42+;/m0./s1	ILRKKHJEINIICQ-UFTZEXNXSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@@H]1OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O.N
NPC10384	PHDRQUPMFWWDKK-AUWJEWJLSA-N	n.a.	n.a.	5371839	426.39	-7.088	6.669	8.205	1.0	1.0	20.23	5.0	4.0	InChI=1S/C15H22/c1-10(2)6-7-14-11(3)13-8-12(13)9-15(14,4)5/h7,12-13H,1,3,6,8-9H2,2,4-5H3/b14-7-	PHDRQUPMFWWDKK-AUWJEWJLSA-N	C=C(C)C/C=C\1/C(=C)C2CC2CC1(C)C
NPC103842	Angoletin	1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one	CHEMBL452234	131162	300.14	-4.193	3.008	4.006	4.0	2.0	66.76	5.0	2.0	InChI=1S/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3	HBRYKWADRULLHU-UHFFFAOYSA-N	COc1c(C(=O)CCc2ccccc2)c(O)c(c(c1C)O)C
NPC103851	RAWCIZOYSXHPJN-UHFFFAOYSA-N	n.a.	n.a.	27820	164.16	-5.168	4.493	5.158	0.0	0.0	0.0	5.0	0.0	InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h9,11H,3-8H2,1-2H3	RAWCIZOYSXHPJN-UHFFFAOYSA-N	CCCCC=CC#CCCCC
NPC103855	FVHJAJORVDHEDF-KRQVXIAISA-N	n.a.	n.a.	10090556	370.18	-4.983	3.431	4.951	5.0	1.0	72.81	4.0	3.0	InChI=1S/C22H26O5/c1-11(2)16-8-7-15-10-18(27-22(15)24)19(12(3)4)17-9-13(5)20(26-17)21(16)25-14(6)23/h9-10,16,18-19,21H,1,3,7-8H2,2,4-6H3/t16-,18+,19-,21-/m0/s1	FVHJAJORVDHEDF-KRQVXIAISA-N	C=C(C)[C@@H]1CCC2=C[C@H]([C@@H](C(=C)C)c3cc(C)c([C@H]1OC(=O)C)o3)OC2=O
NPC103875	LCVACABZTLIWCE-MIJQFGFMSA-N	n.a.	n.a.	6602271	264.16	-2.891	3.657	3.47	2.0	1.0	19.03	0.0	5.0	InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3+/t14-/m0/s1	LCVACABZTLIWCE-MIJQFGFMSA-N	C/C=C/1\CN2CC[C@H]1C(=C)c1c(C2)c2ccccc2[nH]1
NPC103887	ACDZACLWASKTRT-VQGUZFFKSA-N	n.a.	n.a.	15959353	476.13	-3.581	0.543	1.189	11.0	7.0	190.28	5.0	4.0	InChI=1S/C23H24O11/c1-32-14-4-9(2-3-12(14)26)22-23(20(30)17-13(27)6-11(25)7-15(17)33-22)34-16-5-10(8-24)18(28)21(31)19(16)29/h2-4,6-7,10,16,18-19,21,24-29,31H,5,8H2,1H3/t10-,16-,18-,19+,21+/m1/s1	ACDZACLWASKTRT-VQGUZFFKSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC103890	ZYZOFJJZDAYDND-LZLNYOMDSA-N	n.a.	n.a.	n.a.	428.26	-5.47	4.827	4.994	5.0	0.0	65.74	9.0	2.0	InChI=1S/C26H36O5/c1-5-7-26(28)31-16-20(3)24-12-10-19(2)14-25-15-23(18-30-25)9-6-8-22(11-13-24)17-29-21(4)27/h8,10,15,18,24H,3,5-7,9,11-14,16-17H2,1-2,4H3/b19-10+,22-8-/t24-/m0/s1	ZYZOFJJZDAYDND-LZLNYOMDSA-N	CCCC(=O)OCC(=C)[C@H]1C/C=C(\C)/Cc2cc(CC/C=C(/CC1)\COC(=O)C)co2
NPC103904	Hydroxy-3,7-Dimethoxyflavone	5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one	CHEMBL1097683	5748697	298.08	-3.955	3.075	3.599	5.0	1.0	68.9	3.0	3.0	InChI=1S/C17H14O5/c1-20-11-8-12(18)14-13(9-11)22-16(17(21-2)15(14)19)10-6-4-3-5-7-10/h3-9,18H,1-2H3	OYCOUDKDRFJOCP-UHFFFAOYSA-N	COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccccc1
NPC103911	GTPHHLBEAVQTMM-IZZNHLLZSA-N	n.a.	n.a.	5317460	558.14	-5.696	1.432	2.362	13.0	0.0	167.03	13.0	3.0	InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26+/m0/s1	GTPHHLBEAVQTMM-IZZNHLLZSA-N	CC(=O)Oc1cc(c2C[C@@H]([C@@H](c3cc(c(c(c3)OC(=O)C)OC(=O)C)OC(=O)C)Oc2c1)OC(=O)C)OC(=O)C
NPC103931	TWNGKYVFHDFBJI-SWLSCSKDSA-N	n.a.	n.a.	11096028	216.15	-4.282	3.285	3.654	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H20O/c1-10-5-6-13(14(16)9-10)15(4)8-7-11(2)12(15)3/h5-6,9,12,16H,2,7-8H2,1,3-4H3/t12-,15+/m0/s1	TWNGKYVFHDFBJI-SWLSCSKDSA-N	Cc1ccc(c(c1)O)[C@]1(C)CCC(=C)[C@@H]1C
NPC103947	9-(Benzo[D][1,3]Dioxol-5-Yl)-1-(Pyrrolidin-1-Yl)Nona-2,4,8-Trien-1-One	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	CHEMBL1669578	11964516	325.17	-4.067	3.374	3.617	4.0	0.0	38.77	7.0	3.0	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2+,9-5+,10-6+	XWQSYLYFCJTIEL-BTLPPRQPSA-N	O=C(N1CCCC1)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2
NPC103958	(1R,4As,4Br,7R,10As)-7-Ethenyl-1,4A,7-Trimethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthrene-1-Carboxylic Acid	(1R,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid	CHEMBL1735595	10086296	302.22	-4.487	3.32	4.543	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20-/m1/s1	MHVJRKBZMUDEEV-XIHRTOKZSA-N	C=C[C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O
NPC10397	NTFNONFOLQQJBP-YOUWFLLPSA-N	n.a.	n.a.	n.a.	390.2	-4.706	2.528	2.719	6.0	1.0	82.06	2.0	5.0	InChI=1S/C22H30O6/c1-5-26-18-16-20(3,4)7-6-14-22(16,10-27-18)15-13(23)8-12-9-21(15,19(25)28-14)17(24)11(12)2/h12-16,18,23H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,16-,18-,21+,22+/m1/s1	NTFNONFOLQQJBP-YOUWFLLPSA-N	CCO[C@H]1[C@@H]2C(C)(C)CC[C@H]3[C@@]2(CO1)[C@@H]1[C@@H](C[C@@H]2C[C@]1(C(=O)C2=C)C(=O)O3)O
NPC103972	MGXGYVFGGBQQIP-PAMUPXPHSA-N	n.a.	n.a.	n.a.	398.19	-3.39	1.104	1.625	8.0	3.0	125.82	4.0	4.0	InChI=1S/C20H30O8/c1-8(2)6-11(21)26-10-7-18(4,23)20(25)14(19(5,24)15-16(20)28-15)13-12(10)9(3)17(22)27-13/h8-10,12-16,23-25H,6-7H2,1-5H3/t9-,10-,12+,13-,14-,15-,16+,18+,19-,20+/m0/s1	MGXGYVFGGBQQIP-PAMUPXPHSA-N	CC(C)CC(=O)O[C@H]1C[C@](C)([C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@](C)([C@@H]1[C@H]2O1)O)O)O
NPC103987	Curcumanolides A	(5R,6S,9S)-6-methyl-3-propan-2-ylidene-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one	CHEMBL2332433	10014272	234.16	-4.144	3.544	3.665	2.0	0.0	26.3	1.0	2.0	InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3/t11-,13-,15+/m0/s1	KHOTZHZBHNDKOB-CORIIIEPSA-N	CC(=C1C[C@@]2(OC1=O)[C@@H](C)CC[C@H]2C(=C)C)C
NPC103991	ZPVNWCMRCGXRJD-ZDUSSCGKSA-N	n.a.	n.a.	91196552	194.17	-3.569	3.133	3.483	1.0	1.0	20.23	2.0	1.0	InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1	ZPVNWCMRCGXRJD-ZDUSSCGKSA-N	c1cc(c(cc1[C@@H]1CC(=O)c2ccc(c(c2O1)O)O)O)O
NPC104001	MTIGBMJVOSJZQH-NZAXNGIGSA-N	n.a.	n.a.	101992949	886.49	-3.421	2.837	2.474	17.0	9.0	255.91	8.0	9.0	InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1	MTIGBMJVOSJZQH-NZAXNGIGSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1
NPC104023	AQUXPMPDPAMIHE-UHFFFAOYSA-N	n.a.	n.a.	16724087	462.2	-2.022	4.032	7.498	6.0	3.0	100.13	4.0	4.0	InChI=1S/C28H30O6/c1-14(2)7-9-16-20(29)13-19-23(31)21-22(30)17-11-12-28(5,6)34-25(17)18(10-8-15(3)4)26(21)33-27(19)24(16)32/h7-8,11-13,29-30,32H,9-10H2,1-6H3	AQUXPMPDPAMIHE-UHFFFAOYSA-N	CC(=CCc1c(cc2c(=O)c3c(c4C=CC(C)(C)Oc4c(CC=C(C)C)c3oc2c1O)O)O)C
NPC104024	Isodeoxypodophyllotoxin	(5R,5aS,8aS)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one	CHEMBL476679	332809	398.14	-4.679	3.179	3.105	7.0	0.0	72.45	4.0	5.0	InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19-,20-/m1/s1	ZGLXUQQMLLIKAN-SMHULIPUSA-N	COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@H]2Cc2c1cc1OCOc1c2
NPC104038	VJUBMORWJMSGDS-QSNUMARGSA-N	n.a.	n.a.	n.a.	410.14	-3.096	1.207	1.486	7.0	1.0	106.97	5.0	4.0	InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17+,20-,21+,22+/m1/s1	VJUBMORWJMSGDS-QSNUMARGSA-N	CC1=C2C(=O)C[C@H](C=O)[C@@H]2[C@@H]2[C@H](C(=C)C(=O)O2)[C@H](C1)OC(=O)Cc1ccc(cc1)O
NPC10405	OMYRBCZBTQDJHF-FINOOKRKSA-N	n.a.	n.a.	101936592	293.24	-3.584	3.325	3.368	3.0	2.0	49.33	12.0	0.0	InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8+,13-12+,15-14+	OMYRBCZBTQDJHF-FINOOKRKSA-N	CCCCC/C=C/CC/C=C/C=C/C(=NCC(C)(C)O)O
NPC104050	VYUGROORELIDOB-MOHQOPMHSA-N	n.a.	n.a.	23843911	390.24	-3.574	2.678	2.435	5.0	3.0	86.99	7.0	2.0	InChI=1S/C23H34O5/c1-5-6-7-8-9-11-19(26)28-18-14-17(15-24)23(27,16-25)22(4)13-10-12-21(2,3)20(18)22/h5-9,11,14,18,20,24-25,27H,10,12-13,15-16H2,1-4H3/b6-5+,8-7+,11-9+/t18-,20+,22+,23-/m1/s1	VYUGROORELIDOB-MOHQOPMHSA-N	C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@](CO)([C@@]2(C)CCCC(C)(C)[C@H]12)O
NPC104052	XQXBACZATWJMSK-OAQYLSRUSA-N	n.a.	n.a.	n.a.	328.2	-5.839	4.144	5.224	3.0	1.0	54.37	1.0	3.0	InChI=1S/C21H28O3/c1-19(2,3)14-10-12-13(11-15(14)22)21(6)9-7-8-20(4,5)18(21)17(24)16(12)23/h10-11,22,24H,7-9H2,1-6H3/t21-/m1/s1	XQXBACZATWJMSK-OAQYLSRUSA-N	CC(C)(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)C1=C(C2=O)O
NPC104060	YKGCBLWILMDSAV-UHFFFAOYSA-M	n.a.	n.a.	25200491	204.19	-5.195	4.236	4.657	0.0	0.0	0.0	0.0	3.0	InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/p-1	YKGCBLWILMDSAV-UHFFFAOYSA-M	CC(=CCc1c(cc(c2C(=O)CC(c3ccc(cc3)[O-])Oc12)OC)O)C
NPC104064	CBITYXQPHKKIBT-JVGAROPFSA-N	n.a.	n.a.	n.a.	1096.57	-2.735	1.4	-0.27	24.0	14.0	375.52	16.0	9.0	InChI=1S/C52H88O24/c1-20(19-68-46-40(63)38(61)35(58)30(16-53)71-46)9-12-52(67-6)21(2)33-29(76-52)14-26-24-8-7-23-13-28(27(56)15-51(23,5)25(24)10-11-50(26,33)4)70-49-45(75-47-41(64)37(60)34(57)22(3)69-47)43(66)44(32(18-55)73-49)74-48-42(65)39(62)36(59)31(17-54)72-48/h20-49,53-66H,7-19H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44+,45-,46-,47+,48+,49-,50+,51+,52+/m1/s1	CBITYXQPHKKIBT-JVGAROPFSA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H]([C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC10407	CHPQWDBBFXQHQC-UHFFFAOYSA-N	n.a.	n.a.	111402	220.18	-4.602	3.91	3.762	1.0	0.0	17.07	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3	CHPQWDBBFXQHQC-UHFFFAOYSA-N	CC1CCC2C(C)(C)C3CC12CC(=O)C3C
NPC104070	2-Methyl-3,4-Dihydro-1H-Isoquinoline	2-methyl-3,4-dihydro-1H-isoquinoline	CHEMBL22053	15362	147.1	-1.348	1.777	2.057	1.0	0.0	3.24	0.0	2.0	InChI=1S/C10H13N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3	KYXSVGVQGFPNRQ-UHFFFAOYSA-N	CN1CCc2ccccc2C1
NPC104071	Cirensenoside O	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL1171448	169187	926.52	-3.716	3.078	3.328	17.0	10.0	274.75	9.0	8.0	InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1	QDUNASUIHMLOJM-VYEWMGKISA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
NPC104073	MKFGDBFFGQCOGU-FQEVSTJZSA-N	n.a.	n.a.	42608051	422.17	-2.914	4.157	6.176	6.0	3.0	96.22	3.0	4.0	InChI=1S/C25H26O6/c1-13(2)5-6-14-9-17(23(29)16-7-8-25(3,4)31-24(14)16)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m0/s1	MKFGDBFFGQCOGU-FQEVSTJZSA-N	CC(=CCc1cc([C@@H]2CC(=O)c3c(cc(cc3O2)O)O)c(c2C=CC(C)(C)Oc12)O)C
NPC104077	Oleiferin C	(1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol	CHEMBL428082	9974649	342.15	-5.514	3.974	4.048	5.0	1.0	57.15	5.0	4.0	InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3/t12-,13+,20-/m1/s1	SDXLCXZRXWWAGW-MTJIALIYSA-N	C[C@H]([C@H](c1ccc2c(c1)OCO2)O)[C@@H](Cc1ccc2c(c1)OCO2)C
NPC104080	RGRYQUWGSJPMMK-VQJWOFKYSA-N	n.a.	n.a.	101910434	220.18	-4.374	3.816	3.877	1.0	0.0	12.53	1.0	3.0	InChI=1S/C15H24O/c1-10(2)13-6-5-11(3)14-8-7-12(4)15(14,9-13)16-14/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15+/m0/s1	RGRYQUWGSJPMMK-VQJWOFKYSA-N	C=C(C)[C@@H]1CC[C@H](C)[C@]23CC[C@H](C)[C@@]2(C1)O3
NPC104084	GPXYRIDQNFPWMN-XOWTYJCDSA-N	n.a.	n.a.	5321982	492.21	-6.318	4.424	5.347	7.0	0.0	64.61	6.0	5.0	InChI=1S/C29H32O7/c1-16-12-18-13-21(30-3)26(31-4)28(32-5)23(18)24-20(14-22-27(29(24)33-6)35-15-34-22)25(17(16)2)36-19-10-8-7-9-11-19/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1	GPXYRIDQNFPWMN-XOWTYJCDSA-N	C[C@H]1Cc2cc(c(c(c2-c2c(cc3c(c2OC)OCO3)[C@@H]([C@H]1C)Oc1ccccc1)OC)OC)OC
NPC104093	FLVQHDPEFVLJND-DEOSSOPVSA-N	n.a.	n.a.	10861829	380.37	-7.352	4.538	10.146	2.0	0.0	26.3	20.0	1.0	InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23-25(26)27-24/h24H,2-23H2,1H3/t24-/m0/s1	FLVQHDPEFVLJND-DEOSSOPVSA-N	CCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
NPC1041	YTNIUPZRMQLHNV-UILJXENUSA-N	n.a.	n.a.	n.a.	372.35	-4.488	4.375	5.59	2.0	0.0	6.48	3.0	4.0	InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21-,22+,23+,24+,25-/m1/s1	YTNIUPZRMQLHNV-UILJXENUSA-N	C[C@H]([C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C
NPC104102	XVHWVIJKRDQEME-UHFFFAOYSA-N	n.a.	n.a.	22764431	156.15	-2.33	3.118	2.859	1.0	1.0	20.23	6.0	0.0	InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h9,11H,3-8H2,1-2H3	XVHWVIJKRDQEME-UHFFFAOYSA-N	CC(C)CCCC(=C)CCO
NPC104124	3,5-Dibromo-2-(3,5-Dibromo-2-Hydroxyphenoxy)Phenol	3,5-dibromo-2-(3,5-dibromo-2-hydroxyphenoxy)phenol	CHEMBL219937	22833122	513.71	-5.434	2.666	5.517	3.0	2.0	49.69	2.0	2.0	InChI=1S/C12H6Br4O3/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4,17-18H	FJIJWARHPUGHGQ-UHFFFAOYSA-N	Brc1cc(O)c(c(c1)Br)Oc1cc(Br)cc(c1O)Br
NPC104129	Patriridoside H	(2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol	CHEMBL2152446	71458433	460.19	-2.713	-0.442	0.115	11.0	6.0	167.53	7.0	4.0	InChI=1S/C21H32O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,12-19,22-27H,1,4-9H2,2H3/t12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1	MCGBJAYWLFYYJH-LRIWWYBNSA-N	C=C1CO[C@]2(CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@@](CO)(CO4)O)O)O3)O)O)O)C(=CC[C@H]12)C
NPC104137	Helianthoside B	[(3S,4R,5R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL227304	44423120	1190.61	-3.151	1.991	2.431	25.0	14.0	392.59	12.0	10.0	InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3/t23-,24-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47?,48-,49-,50-,51?,55-,56+,57+,58+/m0/s1	PLKRAHMPROXVOQ-OSTOHZSGSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2C(OC[C@H]([C@H]2O)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC2OC[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC104138	(2E,4E)-N-Isobutyleicosa-2,4-Dienamide	(2E,4E)-N-(2-methylpropyl)icosa-2,4-dienamide	CHEMBL2347638	6441067	363.35	-5.128	4.909	8.285	2.0	1.0	29.1	19.0	0.0	InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26)/b19-18+,21-20+	LMZPUHBJSQVRHE-HYGARKJASA-N	CCCCCCCCCCCCCCC/C=C/C=C/C(=NCC(C)C)O
NPC104139	XZNFAYXFFDZGJD-AZUAARDMSA-N	n.a.	n.a.	21599890	386.14	-3.417	1.965	3.603	7.0	4.0	116.45	4.0	3.0	InChI=1S/C21H22O7/c1-10(2)8-9-12-15(23)21(27-3)17(25)14-16(24)18(26)20(28-19(12)14)11-6-4-5-7-13(11)22/h4-8,18,20,22-23,25-26H,9H2,1-3H3/t18-,20+/m0/s1	XZNFAYXFFDZGJD-AZUAARDMSA-N	CC(=CCc1c(c(c(c2C(=O)[C@@H]([C@@H](c3ccccc3O)Oc12)O)O)OC)O)C
NPC104140	DKSJVXMWGQVIEW-DILZHRMZSA-N	n.a.	n.a.	11026417	432.13	-0.731	-0.358	-0.506	12.0	6.0	192.44	7.0	3.0	InChI=1S/C18H24O12/c1-6(21)28-9-2-7(3-19)11-12(9)8(16(25)26)5-27-17(11)30-18-15(24)14(23)13(22)10(4-20)29-18/h2,5,9-15,17-20,22-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1	DKSJVXMWGQVIEW-DILZHRMZSA-N	CC(=O)O[C@H]1C=C(CO)[C@@H]2[C@H]1C(=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC104154	WEZOTHIZHDZTOB-UHFFFAOYSA-N	n.a.	n.a.	5318450	301.15	-1.278	-0.231	-0.467	7.0	4.0	110.46	5.0	2.0	InChI=1S/C14H23NO6/c1-8(16)14(20,13(2,3)19)12(18)21-10-5-7-15-6-4-9(17)11(10)15/h5,8-9,11,16-17,19-20H,4,6-7H2,1-3H3	WEZOTHIZHDZTOB-UHFFFAOYSA-N	CC(C(C(=O)OC1=CCN2CCC(C12)O)(C(C)(C)O)O)O
NPC104159	DUBCCGAQYVUYEU-NESBCBRFSA-N	n.a.	n.a.	n.a.	478.07	-4.284	0.336	0.766	13.0	8.0	227.58	4.0	4.0	InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21-/m1/s1	DUBCCGAQYVUYEU-NESBCBRFSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O)O)O
NPC104168	OENHQHLEOONYIE-VSUJAWCVSA-N	n.a.	n.a.	n.a.	392.29	-4.35	4.437	4.371	4.0	3.0	77.76	4.0	4.0	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14?,27-25+,28-26+,31-17?,32-18?,33-21?,34-22+	OENHQHLEOONYIE-VSUJAWCVSA-N	CC(=C/C=C/C=C(C)C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
NPC10417	OLFMGIZTWHFEJC-LTJBUQOPSA-N	n.a.	n.a.	5319677	531.25	-4.483	2.452	2.438	10.0	2.0	123.99	10.0	5.0	InChI=1S/C31H50O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22?,23?,24-,26+,27-,28-,29+,30?,31+/m0/s1	OLFMGIZTWHFEJC-LTJBUQOPSA-N	C[C@@]12CC[C@@](C)(C[C@H]2C2=CCC3[C@@]4(C)CC[C@@H]([C@](C)(CO)C4CC[C@@]3(C)C2(C)CC1)O)C(=O)OC
NPC104172	1-[(2S,3S)-2-(3-Hydroxyprop-1-En-2-Yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-2,3-Dihydro-1-Benzofuran-5-Yl]Ethanone	1-[(2S,3S)-2-(3-hydroxyprop-1-en-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]ethanone	CHEMBL2442459	73354148	396.14	-2.244	-0.096	-0.098	9.0	5.0	145.91	6.0	3.0	InChI=1S/C19H24O9/c1-8(6-20)17-18(11-5-10(9(2)22)3-4-12(11)26-17)28-19-16(25)15(24)14(23)13(7-21)27-19/h3-5,13-21,23-25H,1,6-7H2,2H3/t13-,14-,15+,16-,17+,18+,19+/m1/s1	CEMMFWBLFIAHDO-IZGRHMBUSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](Oc3c2cc(cc3)C(=O)C)C(=C)CO)[C@@H]([C@H]([C@@H]1O)O)O
NPC104179	XGYYXBDYFNKQER-UHFFFAOYSA-N	n.a.	n.a.	356766	300.1	-4.007	3.237	3.194	5.0	2.0	68.15	3.0	3.0	InChI=1S/C17H16O5/c1-20-14-8-11-9(6-12(14)18)4-5-10-7-13(19)16(21-2)17(22-3)15(10)11/h4-8,18-19H,1-3H3	XGYYXBDYFNKQER-UHFFFAOYSA-N	COc1cc2c(ccc3cc(c(c(c23)OC)OC)O)cc1O
NPC104182	RMRGGLUETWXFCH-AUTRQRHGSA-N	n.a.	n.a.	5323782	359.01	-1.892	1.151	1.324	8.0	4.0	124.01	5.0	2.0	InChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12-/m0/s1	RMRGGLUETWXFCH-AUTRQRHGSA-N	C[C@]1(COC(=O)c2cc(c[nH]2)Br)[C@H]([C@@H](C(=O)O)N=CN1)O
NPC104183	RXALPINRMDHCFJ-IITPARHQSA-N	n.a.	n.a.	5318857	824.42	-3.499	0.736	1.64	16.0	9.0	262.36	7.0	7.0	InChI=1S/C47H74O19/c1-41(2)24-8-11-43(4)25(16-20(50)27-36-46(7,59)45(6)13-15-47(36,40(58)66-45)14-12-44(27,43)5)42(24,3)10-9-26(41)63-37-33(57)34(21(51)19-60-37)64-39-35(31(55)29(53)23(18-49)62-39)65-38-32(56)30(54)28(52)22(17-48)61-38/h20-26,28-35,37-39,48-57,59H,8-19H2,1-7H3/t20-,21+,22?,23-,24?,25?,26+,28-,29?,30?,31+,32-,33?,34+,35?,37?,38+,39?,42+,43-,44?,45?,46+,47?/m1/s1	RXALPINRMDHCFJ-IITPARHQSA-N	CC1(C)C2CC[C@]3(C)C(C[C@H](C4=C5[C@@](C)(C6(C)CCC5(CCC34C)C(=O)O6)O)O)[C@@]2(C)CC[C@@H]1OC1C([C@H]([C@H](CO1)O)OC1C([C@H](C([C@@H](CO)O1)O)O)O[C@H]1[C@@H](C([C@@H](C(CO)O1)O)O)O)O
NPC104190	KBPPPUZMFQKLNP-UTLUCORTSA-N	n.a.	n.a.	126537	152.12	-2.776	2.965	3.127	1.0	0.0	9.23	0.0	2.0	InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1	KBPPPUZMFQKLNP-UTLUCORTSA-N	CC1=C[C@H]2[C@@H](CC1)[C@H](C)CO2
NPC104195	3-Methylbutanoic Acid	3-methylbutanoic acid	CHEMBL568737	10430	102.07	-0.606	1.271	1.382	2.0	1.0	37.3	2.0	0.0	InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)	GWYFCOCPABKNJV-UHFFFAOYSA-N	CC(C)CC(=O)O
NPC104196	Isochondodendrine	n.a.	CHEMBL1169628	197726	594.27	-4.086	3.871	5.897	8.0	2.0	83.86	2.0	10.0	InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1	XIOGHHPVBVXQIV-VSGBNLITSA-N	CN1CCc2cc(c(c3c2[C@H]1Cc1ccc(cc1)Oc1c2c(CCN(C)[C@@H]2Cc2ccc(cc2)O3)cc(c1O)OC)O)OC
NPC1042	WCPDBYPYIAOHBP-LURJTMIESA-N	n.a.	n.a.	54759166	190.01	-0.737	-0.123	-0.162	7.0	2.0	110.13	2.0	1.0	InChI=1S/C6H6O7/c7-3(8)1-6(11)2-4(9)12-13-5(6)10/h11H,1-2H2,(H,7,8)/t6-/m0/s1	WCPDBYPYIAOHBP-LURJTMIESA-N	C(C(=O)O)[C@@]1(CC(=O)OOC1=O)O
NPC10421	XJCMCNILUZGERI-QLRJEXERSA-N	n.a.	n.a.	15344842	455.95	-3.729	2.258	4.046	4.0	0.0	40.62	5.0	1.0	InChI=1S/C14H18Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h5,7-8,10H,6H2,1-4H3/b9-5+/t7-,8-,10-/m0/s1	XJCMCNILUZGERI-QLRJEXERSA-N	C[C@@H](/C=C/1\C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
NPC104216	4-((E)-3-Hydroxy-Propenyl)-Phenol	4-[(E)-3-hydroxyprop-1-enyl]phenol	CHEMBL109034	5280535	150.07	-0.713	1.295	1.338	2.0	2.0	40.46	2.0	1.0	InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+	PTNLHDGQWUGONS-OWOJBTEDSA-N	C(=C\c1ccc(cc1)O)/CO
NPC104222	Pentagalloyl Glucose	[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL382408	65238	940.12	-2.167	1.17	2.246	26.0	15.0	444.18	16.0	6.0	InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1	QJYNZEYHSMRWBK-NIKIMHBISA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC104236	3-(5-Hydroxy-2,3,8,8-Tetramethyl-4-Oxo-3,4-Dihydro-2H,8H-Pyrano[2,3-F]Chromen-6-Yl)-3-Phenyl-Acrylic Acid	(Z)-3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid	CHEMBL132827	6473847	420.16	-3.589	3.272	5.373	6.0	2.0	93.06	3.0	4.0	InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14-/m1/s1	SSJOJPHKKKSPGS-BZDXGLJRSA-N	C[C@@H]1[C@@H](C)Oc2c3C=CC(C)(C)Oc3c(/C(=C\C(=O)O)/c3ccccc3)c(c2C1=O)O
NPC104241	POEQJXMZRAIOBX-KRWDZBQOSA-N	n.a.	n.a.	102510965	336.23	-4.336	3.91	4.119	4.0	2.0	66.76	13.0	1.0	InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3/t17-/m0/s1	POEQJXMZRAIOBX-KRWDZBQOSA-N	CCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O
NPC104252	WUTJYIDPGJPHSV-AXQMIHOSSA-N	n.a.	n.a.	24827332	610.31	-4.148	3.299	4.383	9.0	4.0	150.59	13.0	5.0	InChI=1S/C35H46O9/c1-5-6-7-8-12-15-26(37)44-34-18-22(3)33-17-21(2)28(38)35(33,42)29(39)24(19-36)16-25(30(33)40)27(34)32(34,4)20-43-31(41)23-13-10-9-11-14-23/h9-11,13-14,16-17,22,25,27-29,36,38-39,42H,5-8,12,15,18-20H2,1-4H3/t22-,25+,27-,28+,29-,32+,33+,34+,35-/m1/s1	WUTJYIDPGJPHSV-AXQMIHOSSA-N	CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]34C=C(C)[C@@H]([C@]4([C@@H](C(=C[C@@H]([C@@H]1[C@]2(C)COC(=O)c1ccccc1)C3=O)CO)O)O)O
NPC104256	OEEUPULXQBRPEO-UHFFFAOYSA-N	n.a.	n.a.	549851	174.09	-0.572	3.91	0.955	4.0	2.0	74.6	5.0	0.0	InChI=1S/C8H14O4/c1-5(4-7(9)10)3-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)	OEEUPULXQBRPEO-UHFFFAOYSA-N	CC(CC(C)C(=O)O)CC(=O)O
NPC104257	HPLBTDJMPUFEPF-UHFFFAOYSA-N	n.a.	n.a.	71307370	270.09	-2.71	2.547	2.362	4.0	3.0	69.92	2.0	3.0	InChI=1S/C16H14O4/c17-13-3-2-12-6-11(9-20-16(12)8-13)5-10-1-4-14(18)15(19)7-10/h1-4,6-8,17-19H,5,9H2	HPLBTDJMPUFEPF-UHFFFAOYSA-N	c1cc(c(cc1CC1=Cc2ccc(cc2OC1)O)O)O
NPC10426	XJCYHYLKHMEKAZ-CCCRVJQASA-N	n.a.	n.a.	24777879	254.19	-2.637	2.918	2.232	3.0	3.0	60.69	2.0	3.0	InChI=1S/C15H26O3/c1-9-3-4-10-12(9)13-11(14(13,2)7-16)5-6-15(10,18)8-17/h9-13,16-18H,3-8H2,1-2H3/t9-,10+,11-,12-,13-,14-,15+/m1/s1	XJCYHYLKHMEKAZ-CCCRVJQASA-N	C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(CO)O)[C@@]1(C)CO
NPC104266	QWNKLERKRHRLQL-CPVLWHRASA-N	n.a.	n.a.	15508093	470.34	-4.494	4.399	4.19	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-17-18(2)24(33)25(34)30(16-31)15-14-28(6)19(23(17)30)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h8,16-18,20-21,23-25,33-34H,9-15H2,1-7H3/t17-,18-,20-,21+,23-,24+,25+,27-,28+,29+,30-/m0/s1	QWNKLERKRHRLQL-CPVLWHRASA-N	C[C@H]1[C@H](C)[C@H]([C@H]([C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C=O)O)O
NPC104271	BZDNMWJCXMJWNR-UHFFFAOYSA-N	n.a.	n.a.	5320479	372.12	-4.985	2.923	3.119	7.0	0.0	76.36	6.0	3.0	InChI=1S/C20H20O7/c1-22-11-7-15(25-4)20(16(8-11)26-5)18-10-13(21)19-14(24-3)6-12(23-2)9-17(19)27-18/h6-10H,1-5H3	BZDNMWJCXMJWNR-UHFFFAOYSA-N	COc1cc(c(c(c1)OC)c1cc(=O)c2c(cc(cc2o1)OC)OC)OC
NPC104272	VTFYIOPXPFTCQF-JGDKNQBSSA-N	n.a.	n.a.	11968827	1530.71	-2.41	-0.303	-0.364	36.0	21.0	571.12	20.0	12.0	InChI=1S/C70H114O36/c1-26-37(77)43(83)54(104-57-50(90)52(28(76)23-93-57)101-58-46(86)41(81)38(78)29(20-72)96-58)61(95-26)99-32-24-94-56(45(85)40(32)80)100-36-12-13-66(6)33(65(36,4)5)11-14-67(7)34(66)9-10-35-68(67,8)16-18-69(17-15-64(2,3)25-70(35,69)92)63(91)106-60-48(88)44(84)53(31(22-74)98-60)103-62-55(49(89)51(102-62)27(75)19-71)105-59-47(87)42(82)39(79)30(21-73)97-59/h10,26-34,36-62,71-90,92H,9,11-25H2,1-8H3/t26-,27?,28+,29+,30+,31+,32+,33?,34?,36?,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,66-,67+,68?,69+,70+/m0/s1	VTFYIOPXPFTCQF-JGDKNQBSSA-N	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C3(C)CC[C@]3(CCC(C)(C)C[C@@]23O)C(=O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H](C(CO)O)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC104274	QXSFPRUSCMGQOM-LNNXQNCSSA-N	n.a.	n.a.	51055151	353.2	-5.037	3.576	4.797	4.0	0.0	38.77	3.0	5.0	InChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2/t15-,17+,18-,21-/m1/s1	QXSFPRUSCMGQOM-LNNXQNCSSA-N	C1CC[C@H]2[C@H](C1)C=C[C@H](c1ccc3c(c1)OCO3)[C@@H]2C(=O)N1CCCC1
NPC104275	(S)-Alpha-Terpinyl [Alpha-L-(2-O-Galloyl)Arabinofuranosyl]-(1->6)-Beta-D-Glucopyranoside	[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL452113	24879475	600.24	-3.162	0.584	1.359	14.0	8.0	225.06	10.0	4.0	InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3/t14-,17+,18-,20-,21+,22+,23-,24-,26+,27-/m1/s1	ZPXRVNRKZYBYHR-KCVLAQGPSA-N	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC([C@H]2CCC(=CC2)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC104278	LFOTZGWNITYXGY-CXRLMVSZSA-N	n.a.	n.a.	11036082	372.12	-3.0	0.704	1.895	7.0	4.0	116.45	2.0	4.0	InChI=1S/C20H20O7/c1-20(2,25)14-7-11-13(26-14)8-12(22)15-16(23)17(24)18(27-19(11)15)9-3-5-10(21)6-4-9/h3-6,8,14,17-18,21-22,24-25H,7H2,1-2H3/t14?,17-,18+/m0/s1	LFOTZGWNITYXGY-CXRLMVSZSA-N	CC(C)(C1Cc2c(cc(c3C(=O)[C@@H]([C@@H](c4ccc(cc4)O)Oc23)O)O)O1)O
NPC104281	ZRKSVMFLACVUIU-OGJBWQGYSA-N	n.a.	n.a.	n.a.	1084.07	-7.062	0.062	1.607	30.0	16.0	515.6	0.0	11.0	InChI=1S/C48H28O30/c49-11-2-7-16(29(57)26(11)54)17-8(3-12(50)27(55)30(17)58)45(68)78-41-40(77-44(7)67)37-14(73-48(41)71)5-72-42(65)10-1-6(24(52)34(62)25(10)53)15-22-20-21-23(47(70)76-38(20)35(63)32(15)60)19(33(61)36(64)39(21)75-46(22)69)18-9(43(66)74-37)4-13(51)28(56)31(18)59/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48+/m1/s1	ZRKSVMFLACVUIU-OGJBWQGYSA-N	c1c2-c3c4c5c6c(c(-c7c(cc(c(c7O)O)O)C(=O)O[C@@H]7[C@@H](COC(=O)c1c(c(c2O)O)O)O[C@@H]([C@H]1[C@H]7OC(=O)c2cc(c(c(c2-c2c(cc(c(c2O)O)O)C(=O)O1)O)O)O)O)c(c(c6oc4=O)O)O)c(=O)oc5c(c3O)O
NPC104287	GTPYMQNYDRMGEN-ZBVSVKGWSA-N	n.a.	n.a.	23260007	396.18	-2.222	0.359	0.606	8.0	5.0	136.68	5.0	3.0	InChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19+,20+/m1/s1	GTPYMQNYDRMGEN-ZBVSVKGWSA-N	Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC10429	1Alpha-Acetoxy-7-Oxo-14-Methylvoucapane-5(6),8(14),9(11)-Diene	[(1S,11bS)-4,4,7,11b-tetramethyl-6-oxo-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate	CHEMBL2386704	71725694	352.17	-6.489	3.628	4.645	4.0	0.0	56.51	2.0	4.0	InChI=1S/C22H24O4/c1-12-14-7-9-25-17(14)10-15-20(12)16(24)11-18-21(3,4)8-6-19(22(15,18)5)26-13(2)23/h7,9-11,19H,6,8H2,1-5H3/t19-,22+/m0/s1	XPACHSSSEPPAJH-SIKLNZKXSA-N	CC(=O)O[C@H]1CCC(C2=CC(=O)c3c([C@@]12C)cc1occc1c3C)(C)C
NPC1043	VXTCKUJRGBGTEH-RMLVOYDJSA-N	n.a.	n.a.	n.a.	301.13	-1.856	0.884	1.118	5.0	1.0	51.16	1.0	5.0	InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14-,17+/m0/s1	VXTCKUJRGBGTEH-RMLVOYDJSA-N	COc1c2CN3CC[C@]4(C=C[C@@H](C[C@H]34)O)c2cc2c1OCO2
NPC104303	KSZOHLUUCVDJPW-NHCUHLMSSA-N	n.a.	n.a.	101558543	370.27	-4.522	3.483	5.026	5.0	1.0	72.83	19.0	0.0	InChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(25-18(2)23)16-21(17-22)26-19(3)24/h4,20-22H,1,5-17H2,2-3H3/t20-,21-/m1/s1	KSZOHLUUCVDJPW-NHCUHLMSSA-N	C=CCCCCCCCCCCC[C@H](C[C@H](CO)OC(=O)C)OC(=O)C
NPC104307	DWMVQHSGOMTURZ-PWSUYJOCSA-N	n.a.	n.a.	101517941	294.15	-3.01	2.976	3.455	5.0	3.0	86.99	0.0	2.0	InChI=1S/C16H22O5/c1-10-6-7-12(17)5-3-2-4-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12+/m1/s1	DWMVQHSGOMTURZ-PWSUYJOCSA-N	C[C@@H]1CC[C@H](CCCCc2cc(cc(c2C(=O)O1)O)O)O
NPC104308	JTUBQGXAXOEMNN-WUFITARHSA-N	n.a.	n.a.	n.a.	404.18	-2.721	2.185	1.957	7.0	2.0	86.61	10.0	2.0	InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6+/t14-,21-/m0/s1	JTUBQGXAXOEMNN-WUFITARHSA-N	C[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)Oc1c(cc(/C=C/CO)cc1OC)OC
NPC104311	CSKOHFAJPKLSBP-CRNMQVKPSA-N	n.a.	n.a.	6506046	368.13	-5.276	3.59	3.698	6.0	0.0	63.22	5.0	4.0	InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8-/t15-/m0/s1	CSKOHFAJPKLSBP-CRNMQVKPSA-N	COc1ccc(/C=C\2/[C@@H](Cc3ccc4c(c3)OCO4)COC2=O)cc1OC
NPC104316	DNTSXRMSSGNLFL-UHFFFAOYSA-N	n.a.	n.a.	5318118	334.25	-3.239	4.234	7.865	3.0	2.0	57.53	14.0	1.0	InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24/h14,16-17,22H,2-13,15H2,1H3,(H,23,24)/p-1	DNTSXRMSSGNLFL-UHFFFAOYSA-N	CCCCCCCCCCCCCCc1cccc(c1C(=O)O)[O-]
NPC104322	AEYWVWFOQOSMNR-OETDXSGMSA-M	n.a.	n.a.	n.a.	1004.52	-2.818	0.639	0.416	21.0	12.0	341.51	11.0	8.0	InChI=1S/C49H80O21/c1-21(52)65-30-17-47(8)46(7)13-9-25-44(4,5)28(68-41-38(31(54)22(53)20-64-41)70-40-37(60)35(58)33(56)24(19-51)67-40)11-12-45(25,6)26(46)10-14-48(47,63)27-15-43(2,3)16-29(49(27,30)42(61)62)69-39-36(59)34(57)32(55)23(18-50)66-39/h22-41,50-51,53-60,63H,9-20H2,1-8H3,(H,61,62)/p-1/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40-,41+,45-,46-,47-,48-,49+/m1/s1	AEYWVWFOQOSMNR-OETDXSGMSA-M	CC(=O)O[C@@H]1C[C@]2(C)[C@]3(C)CC[C@@H]4C(C)(C)[C@H](CC[C@@]4(C)[C@@H]3CC[C@]2([C@@H]2CC(C)(C)C[C@H]([C@]12C(=O)[O-])O[C@@H]1[C@H]([C@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC104332	AVTXSAWPGCSYFO-RWDBXDLASA-N	n.a.	n.a.	n.a.	800.49	-4.105	3.153	3.335	14.0	10.0	239.22	10.0	6.0	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36+,37+,39-,40+,41-,42-/m0/s1	AVTXSAWPGCSYFO-RWDBXDLASA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@H]1[C@H](C[C@H]1[C@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@]21C)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](CO)O1)O)O)O)C
NPC104338	BIOWYXSQPYZCCF-AIZOVOQSSA-N	n.a.	n.a.	n.a.	551.43	-2.317	5.773	9.699	4.0	2.0	62.32	22.0	2.0	InChI=1S/C36H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-26-30(23-22-29(2)3)24-25-31(32)34/h13-14,22,24-27,33,37,39H,6-12,15-21,23,28H2,1-5H3/b14-13-/t33-/m0/s1	BIOWYXSQPYZCCF-AIZOVOQSSA-N	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](c1c[nH]c2cc(CC=C(C)C)ccc12)C(C)(C)O
NPC104340	RDQCMSSPFVKWMK-FMBJGOALSA-N	n.a.	n.a.	15690602	656.28	-4.218	3.064	3.853	12.0	1.0	164.26	11.0	5.0	InChI=1S/C27H38O12/c1-14-22(29)25(32)26(33)27(38-14)37-9-5-6-15-7-8-17(18(10-15)34-2)39-21(13-28)23(30)16-11-19(35-3)24(31)20(12-16)36-4/h7-8,10-12,14,21-23,25-33H,5-6,9,13H2,1-4H3/t14-,21-,22-,23+,25+,26+,27+/m0/s1	RDQCMSSPFVKWMK-FMBJGOALSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OCCCc2ccc(c(c2)OC)O[C@@H](CO)[C@@H](c2cc(c(c(c2)OC)O)OC)O)O1)O)O)O
NPC104354	YVNQIXNGSFWMAR-LPTSXCQYSA-N	n.a.	n.a.	n.a.	484.17	-5.335	1.566	2.561	9.0	0.0	121.64	1.0	7.0	InChI=1S/C15H24O3/c1-9-4-7-13(15(2,3)18)12-8-10(14(16)17)5-6-11(9)12/h8-9,11-13,18H,4-7H2,1-3H3,(H,16,17)/t9-,11+,12+,13-/m1/s1	YVNQIXNGSFWMAR-LPTSXCQYSA-N	C[C@@H]1CC[C@H]([C@H]2C=C(CC[C@@H]12)C(=O)O)C(C)(C)O
NPC10437	IZMMJLZUJAZKES-UHFFFAOYSA-N	n.a.	n.a.	6325360	253.08	-2.965	-1.252	-2.227	9.0	6.0	158.71	2.0	2.0	InChI=1S/C9H11N5O4/c1-2(15)5(16)3-7(17)12-6-4(11-3)8(18)14-9(10)13-6/h2,5,15-16H,1H3,(H4,10,12,13,14,17,18)	IZMMJLZUJAZKES-UHFFFAOYSA-N	CC(C(c1c(nc2c(c(nc(=N)[nH]2)O)n1)O)O)O
NPC104371	Excisanin I	n.a.	CHEMBL480675	10360537	350.21	-3.062	0.995	0.842	5.0	4.0	97.99	1.0	4.0	InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(9-21)6-4-5-18(2,3)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,19-,20-/m0/s1	CCHGBDLHPVHECV-MUOUXMPNSA-N	C=C1[C@@H]2[C@H](C[C@H]3[C@@]4(CCCC(C)(C)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O)CO)O
NPC104372	[28-O-Beta-D-Glucopyranosyloleanolic Acid 3-O-Beta-D-Galactopyranosyl(1->3)-Beta-D-Glucuronopyranoside-6-O-N-Butyl Ester]	butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate	CHEMBL493640	16099401	1012.56	-3.986	3.625	3.799	19.0	10.0	301.05	14.0	8.0	InChI=1S/C52H84O19/c1-9-10-21-65-42(63)41-38(61)40(69-43-36(59)34(57)32(55)27(23-53)66-43)39(62)45(70-41)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,20-18-50(25,51)7)46(64)71-44-37(60)35(58)33(56)28(24-54)67-44/h11,26-41,43-45,53-62H,9-10,12-24H2,1-8H3/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39+,40-,41-,43-,44-,45+,49-,50+,51+,52-/m0/s1	MGYFZCUYTCZBNN-CUWBYJHPSA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C2(C)C)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
NPC104380	(R)-5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione	5-hydroxy-2-[(1R)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione	CHEMBL239211	14159818	258.05	-3.452	2.123	2.99	5.0	3.0	90.9	1.0	3.0	InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m1/s1	XJGFVZBTNKODFQ-ZCFIWIBFSA-N	C[C@H](c1oc2c(c1)C(=O)c1c(C2=O)cccc1O)O
NPC104381	JXLYSJRDGCGARV-UHHJTAMBSA-N	n.a.	n.a.	100925385	810.42	-4.74	3.044	3.958	13.0	3.0	154.1	10.0	9.0	InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45-,46+/m1/s1	JXLYSJRDGCGARV-UHHJTAMBSA-N	CC[C@]1(C[C@@H]2C[C@@](c3cc4c(cc3OC)N(C)[C@@H]3[C@@]54CCN4CC=C[C@](CC)([C@@H]54)[C@H]([C@@]3(C(=O)OC)O)OC(=O)C)(c3c(CCN(C2)C1)c1ccccc1[nH]3)C(=O)OC)O
NPC104382	21-Hydroxytoonacilide	methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate	CHEMBL2035090	5318362	586.24	-4.376	1.644	2.653	11.0	2.0	162.1	9.0	5.0	InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,24-27,37H,1,12-13H2,2-8H3/t18-,19-,21+,24+,25+,26-,27?,29-,30+,31+/m0/s1	XOWAOIDYRGQZSZ-KBLYHONDSA-N	C=C1[C@H]([C@H]([C@@H]([C@@]2(C)[C@@H](C[C@@H]3[C@]12O3)C1=CC(=O)OC1O)OC(=O)C)OC(=O)C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC
NPC104387	Calenduladiol	(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol	CHEMBL462795	461835	442.38	-5.458	5.412	5.971	2.0	2.0	40.46	1.0	5.0	InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1	AJBZENLMTKDAEK-SKESNUHASA-N	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
NPC104396	NTRHFSRAAXRZLC-XTKVCTDDSA-N	n.a.	n.a.	5316416	352.13	-4.197	3.968	4.363	5.0	1.0	64.99	2.0	4.0	InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20?,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1	NTRHFSRAAXRZLC-XTKVCTDDSA-N	C=C1[C@H](C[C@@H]([C@]2(C)[C@@H]1[C@@H](C1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C)O
NPC104398	DLAOANUIPRSQCX-SNVBAGLBSA-N	n.a.	n.a.	11788768	192.08	-2.446	1.267	1.303	3.0	1.0	46.53	1.0	2.0	InChI=1S/C11H12O3/c1-14-10-6-5-8(12)7-3-2-4-9(13)11(7)10/h2-4,10,13H,5-6H2,1H3/t10-/m1/s1	DLAOANUIPRSQCX-SNVBAGLBSA-N	CO[C@@H]1CCC(=O)c2cccc(c12)O
NPC104400	3-O-[Beta-D-Xylopyranosyl(1_>2)-Alpha-L-Arabinopyranosyl(1_>6)]-Beta-D-Glucopyranosyl Oleanolic Acid	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL1765597	54582302	882.5	-3.643	3.508	3.439	16.0	9.0	254.52	8.0	8.0	InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1	WBBKABSSSHJZGN-QPOONPPESA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O3)O)O)O)[C@@H]2C1)C(=O)O
NPC104405	UNNZZQOFLFJJJZ-NBUQLFNLSA-N	n.a.	n.a.	101942512	341.15	-2.653	0.779	1.028	8.0	4.0	117.48	7.0	2.0	InChI=1S/C16H23NO7/c1-3-22-16(21)17-8-10-4-6-11(7-5-10)24-15-14(20)13(19)12(18)9(2)23-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,21)/t9-,12-,13+,14+,15-/m0/s1	UNNZZQOFLFJJJZ-NBUQLFNLSA-N	CCOC(=NCc1ccc(cc1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O
NPC104406	Isowighteone	3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one	CHEMBL1271888	5316097	320.1	-3.386	3.581	4.473	4.0	1.0	59.67	1.0	4.0	InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3	PWAACAMQKVIVPZ-UHFFFAOYSA-N	CC1(C)C=Cc2cc(ccc2O1)c1coc2cc(ccc2c1=O)O
NPC10441	SMYOLHGQHZBFAQ-NKFDCMGOSA-N	n.a.	n.a.	n.a.	332.2	-1.739	0.668	2.42	4.0	2.0	74.6	0.0	3.0	InChI=1S/C20H28O4/c1-10-5-6-12-7-8-13-16(20(12,3)4)19(24)15(18(13)23)11(2)9-14(21)17(10)22/h9,12,14-15,17-18,21-23H,1,5-8H2,2-4H3/b11-9+/t12-,14-,15+,17+,18+/m1/s1	SMYOLHGQHZBFAQ-NKFDCMGOSA-N	C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(=C/[C@H]([C@H]1O)O)/C)[C@H]3O)C2(C)C
NPC104427	(23S)-17Alpha,23-Epoxy-29-Hydroxy-3Beta-[(O-Alpha-L-Rhamnopyranosyl-(1->2)-O-Beta-D-Glucopyranosyl-(1->2)-O-Alpha-L-Arabinopyranosyl-(1->6)-Beta-D-Glucopyranosyl)Oxy]-27-Norlanost-8-Ene-15,24-Dione	(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one	CHEMBL508433	44559606	1074.52	-3.136	-0.012	0.636	23.0	12.0	359.97	13.0	9.0	InChI=1S/C52H82O23/c1-8-25(55)27-15-21(2)52(75-27)16-31(57)51(7)24-9-10-30-48(4,23(24)11-14-50(51,52)6)13-12-32(49(30,5)20-54)72-45-41(66)38(63)36(61)29(71-45)19-68-46-42(34(59)26(56)18-67-46)74-47-43(39(64)35(60)28(17-53)70-47)73-44-40(65)37(62)33(58)22(3)69-44/h21-22,26-30,32-47,53-54,56,58-66H,8-20H2,1-7H3/t21-,22+,26+,27+,28-,29-,30-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51-,52+/m1/s1	POPCDORNWGKDIG-VMFKSRKESA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CCC4=C5CC[C@]5([C@@]4(C)C(=O)C[C@]45O[C@@H](C[C@H]4C)C(=O)CC)C)C)[C@@H]([C@H]([C@@H]3O)O)O)OC[C@@H]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC104428	PSAKYIJFKFCZFO-XAZJVICWSA-N	n.a.	n.a.	15609884	238.04	-1.8	0.874	0.359	5.0	2.0	82.78	2.0	2.0	InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9-,12-11+	PSAKYIJFKFCZFO-XAZJVICWSA-N	C#CC#CCC/C=C\C=C\C(=NCC(C)C)O
NPC104441	ZJHFRSIXTCRNKH-XWWVUDIPSA-N	n.a.	n.a.	n.a.	962.55	-2.666	1.866	1.981	19.0	13.0	318.37	13.0	7.0	InChI=1S/C48H82O19/c1-20(2)23(50)11-15-48(9,67-43-39(61)36(58)33(55)27(65-43)19-62-41-37(59)34(56)31(53)21(3)63-41)22-10-13-47(8)30(22)24(51)16-29-45(6)17-25(52)40(44(4,5)28(45)12-14-46(29,47)7)66-42-38(60)35(57)32(54)26(18-49)64-42/h21-43,49-61H,1,10-19H2,2-9H3/t21-,22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48-/m0/s1	ZJHFRSIXTCRNKH-XWWVUDIPSA-N	C=C(C)[C@H](CC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)O
NPC104448	MECHNRXZTMCUDQ-RVHPUGADSA-N	n.a.	n.a.	71311077	396.34	-6.42	5.647	6.522	1.0	1.0	20.23	5.0	3.0	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9?,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1	MECHNRXZTMCUDQ-RVHPUGADSA-N	CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C/3\C[C@H](CCC3=C)O)/CCC[C@]12C
NPC104450	TZXWLJYLYILFGM-UHFFFAOYSA-N	n.a.	n.a.	61342	242.22	-6.199	4.331	6.123	2.0	0.0	26.3	13.0	0.0	InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3	TZXWLJYLYILFGM-UHFFFAOYSA-N	CCCCCCCC(=O)OCCCCCCC
NPC104459	2-(1,3-Benzodioxol-5-Yl)-3,5,6,7-Tetramethoxychromen-4-One	2-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxychromen-4-one	CHEMBL1969511	386322	386.1	-4.748	2.998	3.061	8.0	0.0	85.59	5.0	4.0	InChI=1S/C20H18O8/c1-22-14-8-13-15(19(24-3)18(14)23-2)16(21)20(25-4)17(28-13)10-5-6-11-12(7-10)27-9-26-11/h5-8H,9H2,1-4H3	ATKXYPOHHYVHEQ-UHFFFAOYSA-N	COc1cc2oc(c3ccc4c(c3)OCO4)c(c(=O)c2c(c1OC)OC)OC
NPC104490	FIPPFBHCBUDBRR-UHFFFAOYSA-N	n.a.	n.a.	85014	312.34	-6.976	4.222	9.045	1.0	1.0	20.23	19.0	0.0	InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3	FIPPFBHCBUDBRR-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCO
NPC104495	HSSPPKUPUVYOBZ-BHLWPHEPSA-N	n.a.	n.a.	5320723	392.21	-4.048	2.888	2.787	5.0	0.0	42.01	3.0	7.0	InChI=1S/C24H28N2O3/c1-2-10-29-24-13-16-15-7-11-28-19-12-20(27)26-18-6-4-3-5-17(18)23(24,22(26)21(16)19)8-9-25(24)14-15/h3-7,16,19,21-22H,2,8-14H2,1H3/t16?,19?,21?,22-,23-,24?/m0/s1	HSSPPKUPUVYOBZ-BHLWPHEPSA-N	CCCOC12CC3C4=CCOC5CC(=O)N6c7ccccc7[C@@]1(CCN2C4)[C@@H]6C35
NPC104502	QTCRFFUEUAXZNW-UHFFFAOYSA-N	n.a.	n.a.	61997	204.12	-3.7	3.227	3.506	2.0	0.0	26.3	5.0	1.0	InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3	QTCRFFUEUAXZNW-UHFFFAOYSA-N	CC(=CC(=O)OCCc1ccccc1)C
NPC104506	YRPMZHRSQIFCLR-UHFFFAOYSA-N	n.a.	n.a.	100068	402.15	-5.508	4.579	6.155	5.0	1.0	61.06	3.0	5.0	InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3	YRPMZHRSQIFCLR-UHFFFAOYSA-N	CC(C)C(C)C1(C)CC1C(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)O
NPC104509	MDWWPRNUHKMQCT-UHFFFAOYSA-N	n.a.	n.a.	580132	230.13	-3.871	2.721	3.065	2.0	0.0	30.21	0.0	3.0	InChI=1S/C7H8S/c1-2-7(8-5-1)6-3-4-6/h1-2,5-6H,3-4H2	MDWWPRNUHKMQCT-UHFFFAOYSA-N	c1cc(C2CC2)sc1
NPC104514	Piscidic Acid	(2S,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid	CHEMBL3039078	6710641	256.06	-1.152	-0.226	-0.22	7.0	5.0	135.29	5.0	1.0	InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1	TUODPMGCCJSJRH-KWQFWETISA-N	c1cc(ccc1C[C@]([C@H](C(=O)O)O)(C(=O)O)O)O
NPC104532	ZLDBWIBQNJCHKH-LYVDORBWSA-N	n.a.	n.a.	5319489	916.54	-3.682	2.831	2.608	17.0	11.0	277.91	8.0	8.0	InChI=1S/C25H26O11/c1-2-3-8-33-24(32)23-21(30)20(29)22(31)25(36-23)34-14-9-15(27)19-16(28)11-17(35-18(19)10-14)12-4-6-13(26)7-5-12/h4-7,9-11,20-23,25-27,29-31H,2-3,8H2,1H3/t20-,21-,22+,23-,25+/m0/s1	ZLDBWIBQNJCHKH-LYVDORBWSA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(c3c(=O)cc(c4ccc(cc4)O)oc3c2)O)O1)O)O)O
NPC104537	Glyceryl Monooleate	2,3-dihydroxypropyl (Z)-octadec-9-enoate	CHEMBL428593	5283468	356.29	-3.598	4.004	5.251	4.0	2.0	66.76	19.0	0.0	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-	RZRNAYUHWVFMIP-KTKRTIGZSA-N	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
NPC104545	Dysoxyhainic Acid G	(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(3-methoxy-3-oxopropyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid	CHEMBL1642040	50942505	484.36	-5.214	4.79	6.913	4.0	1.0	63.6	6.0	4.0	InChI=1S/C31H48O4/c1-20(2)21-11-14-31(7)24(29(21,5)13-12-25(32)35-8)10-9-22-23-19-28(4,26(33)34)16-15-27(23,3)17-18-30(22,31)6/h9,21,23-24H,1,10-19H2,2-8H3,(H,33,34)/t21-,23-,24+,27+,28-,29-,30+,31+/m0/s1	VFFRFMZAODQWSW-HTHQHRERSA-N	C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]23C)C(=O)O)[C@@]1(C)CCC(=O)OC
NPC10455	MBIPADCEHSKJDQ-UHFFFAOYSA-N	n.a.	n.a.	28481	204.19	-5.634	4.289	4.836	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3	MBIPADCEHSKJDQ-UHFFFAOYSA-N	CC1CCC=C2CCC3C(C3(C)C)C12C
NPC104551	FTCCXIDYXDLLRK-QGZVKYPTSA-N	n.a.	n.a.	3009626	318.22	-3.659	2.538	2.58	3.0	3.0	60.69	2.0	3.0	InChI=1S/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17-,19-,20+/m0/s1	FTCCXIDYXDLLRK-QGZVKYPTSA-N	CC(C)(c1ccc2c(c1)[C@H](C[C@H]1[C@@](C)(CCC[C@]21C)CO)O)O
NPC104555	GGWMNTNDTRKETA-UHFFFAOYSA-N	n.a.	n.a.	5319013	382.14	-3.16	3.102	4.939	6.0	2.0	89.13	5.0	3.0	InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3	GGWMNTNDTRKETA-UHFFFAOYSA-N	CC(=CCc1c(cc(c(c2coc3cc(ccc3c2=O)O)c1OC)O)OC)C
NPC104556	FBFJAXUYHGSVFN-BCIZIFAASA-N	n.a.	n.a.	10079738	266.15	-2.38	0.783	0.522	4.0	3.0	77.76	2.0	2.0	InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21+,22+,23+,24-,26+,27?,28?,29?,30-,31?,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51-/m1/s1	FBFJAXUYHGSVFN-BCIZIFAASA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@]3(C(CC4C5CC=C6C[C@H](CC[C@]6(C)C5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)OC1
NPC10456	CVRQUKAFPCFUQW-UHFFFAOYSA-N	n.a.	n.a.	42607818	458.25	-3.471	5.326	8.262	4.0	1.0	55.76	5.0	4.0	InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3	CVRQUKAFPCFUQW-UHFFFAOYSA-N	CC(=CCc1cc(cc2C=CC(C)(C)Oc12)C1CC(=O)c2ccc(c(CC=C(C)C)c2O1)O)C
NPC104560	4-Hydroxy-2-(2-((1R,4As,5R,6R,8As)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Ethyl)But-2-Enoic Acid	(Z)-2-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxybut-2-enoic acid	CHEMBL511768	44577209	352.22	-3.128	0.798	0.996	5.0	3.0	94.83	7.0	2.0	InChI=1S/C20H32O5/c1-13-4-7-16-19(2,10-8-17(23)20(16,3)12-22)15(13)6-5-14(9-11-21)18(24)25/h9,15-17,21-23H,1,4-8,10-12H2,2-3H3,(H,24,25)/b14-9-/t15-,16+,17-,19+,20+/m1/s1	SSCXIOHKJCIXKI-KWKBPYNPSA-N	OC/C=C(\C(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O
NPC104564	FBJQEBRMDXPWNX-YOFXRGKYSA-N	n.a.	n.a.	24861831	504.17	-0.729	-3.543	-3.052	16.0	11.0	268.68	7.0	3.0	InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1	FBJQEBRMDXPWNX-YOFXRGKYSA-N	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O)O3)O)O)O)O2)O)O)O)O1)O)O)O)O
NPC104569	TWVJWDMOZJXUID-UTUOFQBUSA-N	n.a.	n.a.	72607	222.2	-3.639	3.675	4.188	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1	TWVJWDMOZJXUID-UTUOFQBUSA-N	C[C@@H]1CC[C@@H](CC2=C1CC[C@H]2C)C(C)(C)O
NPC104587	ZEHGGUIGEDITMM-UHFFFAOYSA-N	n.a.	n.a.	139518	148.13	-4.803	4.34	4.49	0.0	0.0	0.0	2.0	1.0	InChI=1S/C11H16/c1-4-10-6-7-11(5-2)9(3)8-10/h6-8H,4-5H2,1-3H3	ZEHGGUIGEDITMM-UHFFFAOYSA-N	CCc1ccc(CC)c(C)c1
NPC104590	XPFTVTFOOTVHIA-ALCCZGGFSA-N	n.a.	n.a.	5367682	184.15	-3.526	3.191	2.988	2.0	0.0	26.3	8.0	0.0	InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-	XPFTVTFOOTVHIA-ALCCZGGFSA-N	CC/C=C\CCOC(=O)CCCC
NPC104591	OKZRRYTYGSMPAD-SHANDMFISA-N	n.a.	n.a.	78358546	633.31	-4.116	1.46	1.591	12.0	4.0	156.61	10.0	7.0	InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/m1/s1	OKZRRYTYGSMPAD-SHANDMFISA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H](C34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@](C([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)O)OC(=O)c1ccc(cc1)OC)O)OC)O
NPC104593	HWMUITXPRSEDHI-JPYJTQIMSA-N	n.a.	n.a.	42608062	378.17	-2.208	0.744	-0.087	7.0	2.0	110.13	7.0	2.0	InChI=1S/C26H30O5/c1-15(2)6-7-18(16(3)4)12-20-21(28)13-24(30-5)25-22(29)14-23(31-26(20)25)17-8-10-19(27)11-9-17/h6,8-11,13,18,23,27-28H,3,7,12,14H2,1-2,4-5H3/t18-,23+/m1/s1	HWMUITXPRSEDHI-JPYJTQIMSA-N	CC(=CC[C@H](Cc1c(cc(c2C(=O)C[C@@H](c3ccc(cc3)O)Oc12)OC)O)C(=C)C)C
NPC104608	LEWGEDTVGDPLGM-RZGXBDKHSA-N	n.a.	n.a.	11379412	238.13	-0.383	-2.025	-2.682	5.0	0.0	60.44	1.0	3.0	InChI=1S/C12H18N2O3/c1-14-7-3-5-9(14)11(15)13-8(12(16)17)4-2-6-10(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,14-/m0/s1	LEWGEDTVGDPLGM-RZGXBDKHSA-N	C[N@+]12CCC[C@H]1C(=O)N1[C@@H](CCC[C@@H]21)C(=O)[O-]
NPC104609	XFZJEEAOWLFHDH-RKROXNPRSA-N	n.a.	n.a.	n.a.	578.14	-4.523	1.216	1.975	12.0	10.0	220.76	3.0	6.0	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27+,28+,29-/m1/s1	XFZJEEAOWLFHDH-RKROXNPRSA-N	c1cc(c(cc1[C@H]1[C@@H](Cc2c(cc(c([C@H]3c4c(cc(cc4O[C@H](c4ccc(c(c4)O)O)[C@H]3O)O)O)c2O1)O)O)O)O)O
NPC104616	PADQINQHPQKXNL-HUUCEWRRSA-N	n.a.	n.a.	9904033	288.06	-2.725	0.259	0.853	6.0	4.0	107.22	1.0	3.0	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m1/s1	PADQINQHPQKXNL-HUUCEWRRSA-N	c1cc(ccc1[C@@H]1[C@@H](C(=O)c2c(cc(cc2O1)O)O)O)O
NPC104619	DOJFCHNSBVYWMU-APIKWLIHSA-N	n.a.	n.a.	102369027	248.15	-3.657	2.865	3.577	2.0	2.0	40.46	10.0	0.0	InChI=1S/C13H25ClO2/c1-2-3-5-8-12(15)11-13(16)9-6-4-7-10-14/h7,10,12-13,15-16H,2-6,8-9,11H2,1H3/b10-7+/t12-,13+/m0/s1	DOJFCHNSBVYWMU-APIKWLIHSA-N	CCCCC[C@@H](C[C@@H](CCC/C=C/Cl)O)O
NPC10462	MBANDXQCQFFUAJ-UKRRQHHQSA-N	n.a.	n.a.	n.a.	204.19	-5.27	4.11	4.59	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,13H,3,5-9H2,1-2,4H3/t13-,15-/m1/s1	MBANDXQCQFFUAJ-UKRRQHHQSA-N	CC(C)[C@@H]1CC[C@@]2(C)CCCC(=C)C2=C1
NPC104631	SEZLYIWMVRUIKT-UHFFFAOYSA-N	n.a.	n.a.	79036	150.1	-2.022	1.505	2.039	1.0	0.0	17.07	0.0	1.0	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3	SEZLYIWMVRUIKT-UHFFFAOYSA-N	C=C(C)C1CCC(=CC1=O)C
NPC104652	CDBASCXKUBOQGK-DYTVFZPVSA-N	n.a.	n.a.	101245659	264.14	-2.847	1.116	1.322	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h8-9,11-13,17H,1,4-6H2,2-3H3/t8-,9+,11-,12?,13+,15+/m1/s1	CDBASCXKUBOQGK-DYTVFZPVSA-N	C=C1[C@@H]2CC[C@@]3(C)[C@@H](CC(=O)[C@@H](C)C3[C@H]2OC1=O)O
NPC104653	QTFPLPYKIHFSLC-UHFFFAOYSA-N	n.a.	n.a.	19758456	128.08	-1.424	0.959	1.724	2.0	1.0	37.3	4.0	1.0	InChI=1S/C7H12O2/c8-7(9)3-1-2-6-4-5-6/h6H,1-5H2,(H,8,9)	QTFPLPYKIHFSLC-UHFFFAOYSA-N	C(CC1CC1)CC(=O)O
NPC104657	GQOBRQOZHHNFJO-XGTBMDPHSA-N	n.a.	n.a.	n.a.	280.13	-2.819	0.687	0.95	5.0	3.0	86.99	0.0	3.0	InChI=1S/C15H20O5/c1-7-6-10(16)15(19)11(7)12-9(4-5-14(15,3)18)8(2)13(17)20-12/h6,9-12,16,18-19H,2,4-5H2,1,3H3/t9-,10+,11+,12-,14+,15-/m0/s1	GQOBRQOZHHNFJO-XGTBMDPHSA-N	CC1=C[C@H]([C@@]2([C@H]1[C@@H]1[C@@H](CC[C@@]2(C)O)C(=C)C(=O)O1)O)O
NPC104668	OJXYLGQQFXELNY-YGVZALSTSA-N	n.a.	n.a.	n.a.	332.18	-1.672	-0.037	-0.325	7.0	5.0	119.61	8.0	1.0	InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51-/m0/s1	OJXYLGQQFXELNY-YGVZALSTSA-N	C[C@H]1CC[C@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H]([C@H](C[C@@]6(C)[C@H]5CC[C@@]34C)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O)O)O2)OC1
NPC10467	Formonetin	6,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one	CHEMBL239028	5281812	284.07	-3.543	2.65	2.885	5.0	2.0	79.9	2.0	3.0	InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3	GCWOYVFHJDNKIN-UHFFFAOYSA-N	COc1ccc(cc1)c1coc2cc(c(cc2c1=O)O)O
NPC104671	BKASXWPLSXFART-OCAPTIKFSA-N	n.a.	n.a.	6542165	194.11	-1.049	-0.766	-0.173	4.0	0.0	40.62	0.0	3.0	InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2/t7-,8+	BKASXWPLSXFART-OCAPTIKFSA-N	C1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1
NPC104674	VFKJAXDQCDDPCK-CQSZACIVSA-N	n.a.	n.a.	n.a.	274.08	-3.966	1.958	2.157	5.0	0.0	69.04	3.0	3.0	InChI=1S/C15H14O5/c1-15(2)14(20-15)13(17)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,14H,1-3H3/t14-/m1/s1	VFKJAXDQCDDPCK-CQSZACIVSA-N	CC1(C)[C@@H](C(=O)c2cc3ccc(=O)oc3cc2OC)O1
NPC104677	Kaempferol-3-O-(2,3,4-Tri-O-Acetyl-Alpha-L-Rhamnopyranoside)	[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-methyloxan-3-yl] acetate	CHEMBL519761	11364979	558.14	-4.859	2.07	2.739	13.0	3.0	188.26	9.0	4.0	InChI=1S/C27H26O13/c1-11-22(36-12(2)28)25(37-13(3)29)26(38-14(4)30)27(35-11)40-24-21(34)20-18(33)9-17(32)10-19(20)39-23(24)15-5-7-16(31)8-6-15/h5-11,22,25-27,31-33H,1-4H3/t11-,22-,25+,26+,27-/m0/s1	OFWDHNGVKNRLFY-LHZKXVGGSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC104679	WCKMOTWOWWZGCU-KQAAUUFSSA-N	n.a.	n.a.	n.a.	472.36	-3.977	3.916	5.292	4.0	3.0	77.76	5.0	5.0	InChI=1S/C30H48O4/c1-18(25(33)34)7-8-21(31)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(32)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/b18-7+/t19-,20+,21+,22-,23-,24+,27+,28-,29+,30-/m0/s1	WCKMOTWOWWZGCU-KQAAUUFSSA-N	C/C(=C\C[C@H]([C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](CC[C@]54C[C@@]35CC[C@]12C)O)O)/C(=O)O
NPC104682	OQUXSJDSDHAMOY-TZIWHRDSSA-N	n.a.	CHEMBL481057	44575274	366.11	-5.364	3.376	3.522	6.0	1.0	78.13	2.0	5.0	InChI=1S/C21H18O6/c1-24-17-8-11-3-4-19-21(23,14(11)9-18(17)25-2)20(22)13-7-12-5-6-26-15(12)10-16(13)27-19/h5-10,19,23H,3-4H2,1-2H3/t19-,21-/m1/s1	OQUXSJDSDHAMOY-TZIWHRDSSA-N	COc1cc2CC[C@@H]3[C@](c2cc1OC)(C(=O)c1cc2ccoc2cc1O3)O
NPC104688	RTNPCOBSXBGDMO-ARJAWSKDSA-N	n.a.	n.a.	5362720	366.17	-3.005	1.885	1.58	7.0	1.0	99.13	4.0	3.0	InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-	RTNPCOBSXBGDMO-ARJAWSKDSA-N	CC/C=C\CCCCC=O
NPC104700	NQNPLVZPJSLIIA-UHFFFAOYSA-N	n.a.	n.a.	5490798	370.29	-6.255	5.473	6.248	2.0	1.0	37.3	3.0	3.0	InChI=1S/C15H12O6/c1-19-11-6-9(17)12-13(18)8-5-7(16)3-4-10(8)21-15(12)14(11)20-2/h3-6,16-17H,1-2H3	NQNPLVZPJSLIIA-UHFFFAOYSA-N	COc1cc(c2c(=O)c3cc(ccc3oc2c1OC)O)O
NPC104724	ULTBCADWJVQRCF-QWHCGFSZSA-N	n.a.	n.a.	10798255	204.19	-4.728	4.091	4.818	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m0/s1	ULTBCADWJVQRCF-QWHCGFSZSA-N	CC(C)[C@H]1CC[C@H](C)C2=C1C=C(C)CC2
NPC104728	3-(1,3-Benzodioxol-5-Yl)-5,7-Dihydroxychromen-4-One	3-(1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one	CHEMBL591023	15301053	298.05	-3.961	2.833	3.018	6.0	2.0	89.13	1.0	4.0	InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2	BNFXYMBRFDJYCH-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCO2
NPC104729	BDLLSHRIFPDGQB-WAYWQWQTSA-N	n.a.	n.a.	5312441	282.26	-3.315	3.43	6.168	2.0	1.0	37.3	15.0	0.0	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5-	BDLLSHRIFPDGQB-WAYWQWQTSA-N	CCCC/C=C\CCCCCCCCCCCC(=O)O
NPC104736	Caesalmin B	n.a.	CHEMBL457149	12037261	388.19	-3.963	2.608	2.951	6.0	1.0	85.97	2.0	5.0	InChI=1S/C22H28O6/c1-11(23)27-16-5-7-20(2,3)22(25)10-15-18-13(21(16,22)4)9-14-12(6-8-26-14)17(18)19(24)28-15/h6,8,13,15-18,25H,5,7,9-10H2,1-4H3/t13-,15-,16-,17+,18-,21-,22+/m0/s1	GXBMHMVGIRRPBD-XTVZKPICSA-N	CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]3[C@@H]1[C@H](C2)OC3=O)O)(C)C
NPC104738	TXJOTIFCEKOXSM-WQPYABEOSA-N	n.a.	n.a.	14376452	212.14	-2.271	3.269	2.801	3.0	1.0	46.53	1.0	1.0	InChI=1S/C12H20O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-10,13H,1-5H3/b7-6+/t8-,9-,10-/m0/s1	TXJOTIFCEKOXSM-WQPYABEOSA-N	C/C=C(\C)/[C@H]1[C@H](C)[C@@H](C(C)(C)C(=O)O1)O
NPC104743	OIJMJIIQRTXRKC-PISGWYDKSA-N	n.a.	n.a.	n.a.	264.14	-2.766	0.95	2.299	4.0	1.0	55.76	2.0	3.0	InChI=1S/C15H20O4/c1-9-4-5-11(10(2)13(16)17)8-12-15(9)7-6-14(3,18-12)19-15/h6-7,9,11-12H,2,4-5,8H2,1,3H3,(H,16,17)/t9-,11+,12-,14+,15+/m0/s1	OIJMJIIQRTXRKC-PISGWYDKSA-N	C[C@H]1CC[C@H](C[C@H]2[C@]31C=C[C@](C)(O2)O3)C(=C)C(=O)O
NPC104755	QAHZAHIPKNLGAS-INKHSBHDSA-N	n.a.	n.a.	92211489	331.14	-2.771	0.822	1.025	6.0	1.0	60.39	2.0	5.0	InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14-,15-,18+/m0/s1	QAHZAHIPKNLGAS-INKHSBHDSA-N	CO[C@H]1C=C[C@@]23c4cc5c(c(c4CN(C[C@@H]3O)[C@H]2C1)OC)OCO5
NPC10476	(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-Ethyl-6-Methylheptan-2-Yl)-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthrene-3,5,6-Triol	(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol	CHEMBL1278178	3036251	448.39	-5.502	6.098	6.731	3.0	3.0	60.69	6.0	4.0	InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1	VGSSUFQMXBFFTM-METNKUIYSA-N	CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C
NPC104788	RBOUBJPHXSVUTH-UHFFFAOYSA-N	n.a.	n.a.	94507	198.08	-3.21	1.452	1.533	3.0	2.0	48.65	0.0	3.0	InChI=1S/C12H10N2O.ClH/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;/h2-6,13-14H,1H3;1H	RBOUBJPHXSVUTH-UHFFFAOYSA-N	Cc1c2c(cc[nH]1)c1ccc(=O)cc1[nH]2.Cl
NPC104796	8,8-Dimethyl-10H-Pyrano[2,3-H]Chromene-2,9-Dione	8,8-dimethyl-10H-pyrano[2,3-h]chromene-2,9-dione	CHEMBL1553601	759294	244.07	-3.059	1.751	1.971	4.0	0.0	56.51	0.0	3.0	InChI=1S/C14H12O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6H,7H2,1-2H3	UKSKSIFYCHCZDG-UHFFFAOYSA-N	CC1(C)C(=O)Cc2c(ccc3ccc(=O)oc23)O1
NPC104806	Toonaciliatin M	(1S,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid	CHEMBL557698	42639333	320.24	-3.765	2.561	3.347	3.0	2.0	57.53	2.0	3.0	InChI=1S/C20H32O3/c1-5-17(2)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15,23)13-17/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m1/s1	PJBQQIKTIGUTST-PDURBABISA-N	C=C[C@@]1(C)CC[C@H]2[C@@](C1)(O)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O
NPC104809	UFCGPJWMJBSBEB-FPWOVRJGSA-N	n.a.	n.a.	10995951	662.4	-5.027	3.332	4.35	10.0	4.0	144.14	5.0	8.0	InChI=1S/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,32+,33+,34-,35+,36+,37+/m1/s1	UFCGPJWMJBSBEB-FPWOVRJGSA-N	CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]32CO[C@]2(CC[C@@](C)([C@@H]13)O2)C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC104811	QJYYMNOTJXIOBP-UHFFFAOYSA-N	n.a.	n.a.	119908	242.22	-6.058	4.265	6.051	2.0	0.0	26.3	13.0	0.0	InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3	QJYYMNOTJXIOBP-UHFFFAOYSA-N	CCCCCCCCCCCCC(=O)OCC
NPC104836	MFPJMEIBOYFMKC-YMJRXVPISA-N	n.a.	n.a.	n.a.	484.25	-4.612	2.761	3.488	7.0	3.0	112.66	1.0	7.0	InChI=1S/C28H36O7/c1-13-14(2)23(30)33-21(13)22-15(3)26(31)10-8-17-16-11-20-27(34-20)9-6-7-19(29)24(27,4)18(16)12-28(32,35-22)25(17,26)5/h6-7,15-18,20-22,31-32H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21+,22+,24+,25+,26-,27-,28+/m1/s1	MFPJMEIBOYFMKC-YMJRXVPISA-N	CC1=C(C)C(=O)O[C@@H]1[C@@H]1[C@@H](C)[C@@]2(CC[C@H]3[C@@H]4C[C@@H]5[C@@]6(CC=CC(=O)[C@]6(C)[C@H]4C[C@]([C@]23C)(O)O1)O5)O
NPC104840	IMYZYCNQZDBZBQ-DLBZAZTESA-N	n.a.	n.a.	12235227	298.25	-5.152	3.492	6.531	3.0	1.0	49.83	15.0	1.0	InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1	IMYZYCNQZDBZBQ-DLBZAZTESA-N	CCCCCCCC[C@H]1[C@@H](CCCCCCCC(=O)O)O1
NPC104847	YZFJTFVPCWEPND-VDWITIIISA-N	n.a.	n.a.	11972406	255.15	-0.623	0.084	0.387	5.0	2.0	70.0	3.0	2.0	InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10?,11+,12?/m0/s1	YZFJTFVPCWEPND-VDWITIIISA-N	C/C=C(\C)/C(=O)OC1C[C@H]2[C@H](C(C(C1)N2C)O)O
NPC104861	Quassin	n.a.	CHEMBL517016	65571	388.19	-3.206	1.872	2.245	6.0	0.0	78.9	2.0	4.0	InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1	IOSXSVZRTUWBHC-LBTVDEKVSA-N	C[C@@H]1C=C(C(=O)[C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)[C@@H](CC(=O)O1)C(=C(C(=O)[C@H]23)OC)C)OC
NPC104863	GXKFNMIKBKSMLQ-UFDUEGIDSA-N	n.a.	n.a.	n.a.	400.25	-5.363	4.916	6.297	2.0	0.0	34.14	20.0	0.0	InChI=1S/C37H44O13/c1-19(38)46-25-17-24-34(3,4)30(41)28(47-20(2)39)31(49-33(43)22-15-11-8-12-16-22)35(24,5)29-27(48-32(42)21-13-9-7-10-14-21)26-23(40)18-45-36(26,6)50-37(25,29)44/h7-16,23-31,40-41,44H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36-,37-/m1/s1	GXKFNMIKBKSMLQ-UFDUEGIDSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H]([C@@H]([C@@H]([C@]2(C)[C@H]2[C@@H]([C@@H]3[C@@H](CO[C@]3(C)O[C@]12O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)O
NPC104868	PFDVWJCSCYDRMZ-AUCPOXKISA-N	n.a.	n.a.	14777879	583.27	-3.425	3.632	3.564	9.0	5.0	139.2	18.0	3.0	InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+	PFDVWJCSCYDRMZ-AUCPOXKISA-N	C(CCN(CCCN=C(/C=C/c1ccc(cc1)O)O)C(=O)/C=C/c1ccc(cc1)O)CN=C(/C=C/c1ccc(cc1)O)O
NPC104876	Calanquinone A	5-hydroxy-3,6,7-trimethoxyphenanthrene-1,4-dione	CHEMBL468863	25195268	314.08	-4.217	2.2	2.433	6.0	1.0	82.06	3.0	3.0	InChI=1S/C17H14O6/c1-21-11-7-10(18)9-5-4-8-6-12(22-2)17(23-3)16(20)13(8)14(9)15(11)19/h4-7,20H,1-3H3	SSUYXMUVFIRPDJ-UHFFFAOYSA-N	COC1=CC(=O)c2ccc3cc(c(c(c3c2C1=O)O)OC)OC
NPC104882	IQGPVLVWUUPQMQ-FVINQWEUSA-N	n.a.	n.a.	442547	326.15	-4.242	3.371	4.858	4.0	2.0	70.67	0.0	4.0	InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1	IQGPVLVWUUPQMQ-FVINQWEUSA-N	CC1=C(C)C2=CC(=O)c3c(c(c4c(C[C@H](C)O4)c3O)O)[C@@]2(C)CC1
NPC104892	MMDUKUSNQNWVET-ISRRCNJUSA-N	n.a.	n.a.	44257698	564.15	-2.786	-0.357	-0.244	14.0	10.0	250.97	4.0	5.0	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18-,21+,22?,23?,25+,26+/m1/s1	MMDUKUSNQNWVET-ISRRCNJUSA-N	c1cc(ccc1c1cc(=O)c2c(c(c(c(c2o1)[C@H]1C([C@H]([C@@H](CO1)O)O)O)O)[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)O
NPC104893	GIRZZQJILPTTEK-CABCVRRESA-N	n.a.	n.a.	51534031	308.13	-2.247	1.3	1.418	6.0	2.0	89.13	5.0	2.0	InChI=1S/C16H20O6/c1-16(2,19)15(18)14(21-4)10-7-9-5-6-13(17)22-11(9)8-12(10)20-3/h5-8,14-15,18-19H,1-4H3/t14-,15+/m1/s1	GIRZZQJILPTTEK-CABCVRRESA-N	CC(C)([C@H]([C@@H](c1cc2ccc(=O)oc2cc1OC)OC)O)O
NPC104895	MYCFGFMJUUNKBN-PQDIPPBSSA-N	n.a.	n.a.	6430763	196.15	-3.205	1.956	2.429	2.0	0.0	26.3	3.0	2.0	InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12-/m1/s1	MYCFGFMJUUNKBN-PQDIPPBSSA-N	CC(C)[C@@]12CC[C@](C)(C2C1)OC(=O)C
NPC104912	KXBQKXOLPYNGHE-XQLPTFJDSA-N	n.a.	n.a.	101326882	220.18	-3.892	4.235	4.236	1.0	0.0	17.07	2.0	2.0	InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h5,9,12-15H,6-8H2,1-4H3/t12-,13-,14+,15-/m0/s1	KXBQKXOLPYNGHE-XQLPTFJDSA-N	CC(C)[C@@H]1CC=C(C)[C@@H]2CC[C@H](C(=O)C)[C@@H]12
NPC104924	Lipidyl Pseudopterane A	n.a.	CHEMBL508425	44563511	626.38	-6.356	5.269	9.116	8.0	2.0	119.34	20.0	3.0	InChI=1S/C37H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)45-35-28-23-31(44-37(28)41)33(25(4)5)30-22-27(36(40)42-6)29(43-30)21-26(24(2)3)34(35)39/h22-23,26,31,33-35,39H,2,4,7-21H2,1,3,5-6H3/t26-,31-,33+,34-,35-/m1/s1	VBMMZFOCKDLDJI-LTCBTEPNSA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C
NPC104934	SITDJJDXDVFCAP-WNSKOXEYSA-N	n.a.	n.a.	38347547	430.2	-4.884	3.404	3.758	7.0	0.0	72.45	12.0	2.0	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3/t15-,23-/m0/s1	SITDJJDXDVFCAP-WNSKOXEYSA-N	C=CCc1cc(c(c(c1)OC)O[C@@H](C)[C@@H](c1ccc(c(c1)OC)OC)OC(=O)C)OC
NPC104942	OCMWZBCBPJGXPK-HFDQNHLESA-N	n.a.	n.a.	n.a.	384.18	-3.171	0.768	0.906	8.0	3.0	125.82	3.0	4.0	InChI=1S/C19H28O8/c1-8(2)14(20)25-10-6-17(5,23)19-11(27-19)7-16(4,22)18(19,24)13-12(10)9(3)15(21)26-13/h8-13,22-24H,6-7H2,1-5H3/t9-,10-,11-,12+,13-,16-,17+,18+,19+/m0/s1	OCMWZBCBPJGXPK-HFDQNHLESA-N	CC(C)C(=O)O[C@H]1C[C@](C)([C@]23[C@H](C[C@@](C)([C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)O)O)O3)O
NPC104949	NWBWCXBPKTTZNQ-JHRWRYKUSA-N	n.a.	n.a.	16667701	584.31	-3.509	1.667	1.765	10.0	3.0	126.79	9.0	7.0	InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26?,27+,29-,30+,31+,32?/m1/s1	NWBWCXBPKTTZNQ-JHRWRYKUSA-N	CCN1C[C@@]2(CCC([C@]34C2C[C@@H](C14)[C@]1(CC([C@H]2CC3C1([C@H]2OC)O)OC)O)OC)OC(=O)c1ccccc1N=C(C)O
NPC10495	RTLORDLGFCTXOX-ADLWORSVSA-N	n.a.	n.a.	n.a.	372.16	-4.312	2.528	2.77	6.0	1.0	74.22	5.0	4.0	InChI=1S/C21H24O6/c1-5-8-20-10-16(24-3)18(22)21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17,19,23H,1,8,11H2,2-4H3/t12-,17+,19+,20-,21+/m0/s1	RTLORDLGFCTXOX-ADLWORSVSA-N	C=CC[C@]12C=C(C(=O)[C@]([C@H]([C@@H]1C)c1ccc3c(c1)OCO3)([C@@H]2O)OC)OC
NPC104956	(2S,4R)-2-[12-(1,3-Benzodioxol-5-Yl)Dodecyl]-4-Hydroxy-2,3,4,6,7,8-Hexahydrochromen-5-One	(2S,4R)-2-[12-(1,3-benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one	CHEMBL427288	16737474	456.29	-6.556	4.417	7.294	5.0	1.0	64.99	13.0	4.0	InChI=1S/C28H40O5/c29-23-14-11-15-26-28(23)24(30)19-22(33-26)13-10-8-6-4-2-1-3-5-7-9-12-21-16-17-25-27(18-21)32-20-31-25/h16-18,22,24,30H,1-15,19-20H2/t22-,24+/m0/s1	YHJGSFFBACPLMU-LADGPHEKSA-N	C(CCCCCC[C@H]1C[C@H](C2=C(CCCC2=O)O1)O)CCCCCc1ccc2c(c1)OCO2
NPC104961	6-O-Acetyldihydrohelenalin	[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate	CHEMBL425554	442145	306.15	-2.679	1.16	1.455	5.0	0.0	69.67	2.0	3.0	InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1	NEIIKBWBBCJSQU-HESYKRBGSA-N	C[C@@H]1C[C@@H]2[C@@H]([C@H](C)C(=O)O2)[C@@H]([C@@]2(C)[C@H]1C=CC2=O)OC(=O)C
NPC104983	3,4,5-Trihydroxy-Benzoic Acid (2R,3S)-5,7-Dihydroxy-2-(3,4,5-Trihydroxy-Phenyl)-Chroman-3-Yl Ester	[(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL126079	5276890	458.08	-3.987	0.943	2.094	11.0	8.0	197.37	4.0	4.0	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1	WMBWREPUVVBILR-GHTZIAJQSA-N	Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O
NPC104993	BWGYBDMWPGTABF-UHFFFAOYSA-N	n.a.	n.a.	11724649	336.94	-3.428	1.349	1.039	3.0	2.0	41.49	1.0	3.0	InChI=1S/C10H11NO2S5/c1-13-8-7(12)6-4-11-3-2-5(6)9-10(8)15-17-18-16-14-9/h11-12H,2-4H2,1H3	BWGYBDMWPGTABF-UHFFFAOYSA-N	COc1c(c2CNCCc2c2c1SSSSS2)O
NPC104996	YPXFNDKNNGQAKQ-UHFFFAOYSA-N	n.a.	n.a.	44600287	538.16	-7.267	3.742	6.537	8.0	4.0	117.84	5.0	6.0	InChI=1S/C32H26O8/c1-37-25-11-19-15(9-21(25)33)5-7-17-29(19)27(39-3)13-23(35)31(17)32-18-8-6-16-10-22(34)26(38-2)12-20(16)30(18)28(40-4)14-24(32)36/h5-14,33-36H,1-4H3	YPXFNDKNNGQAKQ-UHFFFAOYSA-N	COc1cc2c(ccc3c2c(cc(c3c2c3ccc4cc(c(cc4c3c(cc2O)OC)OC)O)O)OC)cc1O
NPC1050	GZCGUPFRVQAUEE-BGPJRJDNSA-N	n.a.	n.a.	102288	180.06	0.129	-2.4	-2.184	6.0	5.0	118.22	5.0	0.0	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1	GZCGUPFRVQAUEE-BGPJRJDNSA-N	C(=O)[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O
NPC105004	ZVUXKRKDLKXWJI-UHFFFAOYSA-N	n.a.	n.a.	24796112	318.13	-6.123	3.746	5.185	3.0	1.0	50.44	5.0	3.0	InChI=1S/C21H18O3/c1-3-5-14-7-9-19(22)17(12-14)18-13-15(6-4-2)11-16-8-10-20(23)24-21(16)18/h3-4,7-13,22H,1-2,5-6H2	ZVUXKRKDLKXWJI-UHFFFAOYSA-N	C=CCc1ccc(c(c1)c1cc(CC=C)cc2ccc(=O)oc12)O
NPC105005	Fucatoside B	[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL1077834	44254789	742.23	-2.257	-0.334	-0.312	19.0	11.0	304.21	14.0	5.0	InChI=1S/C33H42O19/c34-11-22-26(50-23(41)6-3-15-1-4-17(36)19(38)9-15)27(51-32-29(44)33(45,13-35)14-48-32)28(52-30-25(43)24(42)21(40)12-47-30)31(49-22)46-8-7-16-2-5-18(37)20(39)10-16/h1-6,9-10,21-22,24-32,34-40,42-45H,7-8,11-14H2/b6-3+/t21-,22-,24+,25-,26-,27+,28-,29+,30+,31-,32+,33-/m1/s1	PPMUODHYYRGJOK-LXOFMWEESA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)OCCc1ccc(c(c1)O)O)O)O
NPC105023	L-Sulforaphane	1-isothiocyanato-4-[(S)-methylsulfinyl]butane	CHEMBL1627201	10419733	177.03	-0.288	-0.527	0.331	2.0	0.0	35.42	5.0	0.0	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1	SUVMJBTUFCVSAD-JTQLQIEISA-N	C[S@@](=O)CCCCN=C=S
NPC105025	Hispiduloside	5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL480657	5318083	462.12	-3.886	0.481	1.142	11.0	6.0	179.28	5.0	4.0	InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1	GCLAFEGUXXHIFT-IWLDQSELSA-N	COc1c(cc2c(c(=O)cc(c3ccc(cc3)O)o2)c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC105031	Chiricanine C	3-methoxy-2,4-bis(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol	CHEMBL512168	10893817	362.22	-5.314	4.816	7.214	2.0	1.0	29.46	7.0	2.0	InChI=1S/C25H30O2/c1-18(2)11-15-22-21(14-13-20-9-7-6-8-10-20)17-24(26)23(25(22)27-5)16-12-19(3)4/h6-14,17,26H,15-16H2,1-5H3/b14-13+	ZMMOCDBCJOUFDQ-BUHFOSPRSA-N	COc1c(CC=C(C)C)c(/C=C/c2ccccc2)cc(c1CC=C(C)C)O
NPC105032	YOVSPTNQHMDJAG-RBSFLKMASA-N	n.a.	n.a.	12309812	204.19	-4.788	4.238	4.786	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14-,15-/m1/s1	YOVSPTNQHMDJAG-RBSFLKMASA-N	C=C(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@H]2C1
NPC105033	LDQSHVHRBJJNDT-UHFFFAOYSA-N	n.a.	n.a.	584283	134.07	-3.212	2.756	2.998	1.0	0.0	13.14	1.0	2.0	InChI=1S/C9H10O/c1-2-5-8(4-1)9-6-3-7-10-9/h3-4,6-7H,1-2,5H2	LDQSHVHRBJJNDT-UHFFFAOYSA-N	C1CCC(=C1)c1ccco1
NPC105036	CUXYLFPMQMFGPL-UICLQWDOSA-N	n.a.	n.a.	5322021	278.22	-4.355	3.114	5.327	2.0	1.0	37.3	13.0	0.0	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5+,8-7-,10-9-	CUXYLFPMQMFGPL-UICLQWDOSA-N	CCCC/C=C/C=C\C=C/CCCCCCCC(=O)[O-]
NPC105053	OVVRMDFFKJNAAO-AJFHBVBFSA-N	n.a.	n.a.	n.a.	676.42	-4.84	3.888	5.191	10.0	3.0	133.14	5.0	8.0	InChI=1S/C38H60O10/c1-19-26-21(47-38(43-9)29(19)48-33(5,6)31(38)42)16-35(8)24-11-10-23-32(3,4)25(12-13-36(23)18-37(24,36)15-14-34(26,35)7)46-30-28(41)27(40)22(17-44-30)45-20(2)39/h19,21-31,40-42H,10-18H2,1-9H3/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,34+,35-,36+,37-,38-/m0/s1	OVVRMDFFKJNAAO-AJFHBVBFSA-N	C[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@H](CC[C@]65C[C@@]46CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC(=O)C)O)O)O[C@]2([C@@H]1OC(C)(C)[C@H]2O)OC
NPC105055	5A-Hydroxy-2,4A,5,7,8,13A,15,15A,15B,16-Decahydro4,6-Methanoindolo[3,2,1-Ij]Oxepino[2,3,4-De]Pyrrolo[2,3-H]Quinoline-14-One	5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one	CHEMBL1970129	264627	350.16	-3.342	1.825	1.723	5.0	1.0	53.01	0.0	7.0	InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2	HCCFPODVEOBUMM-UHFFFAOYSA-N	c1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC34O
NPC105067	BRGBGTWCHCTWLY-KLHDSHLOSA-N	n.a.	n.a.	n.a.	246.16	-3.69	2.291	2.218	2.0	1.0	29.46	0.0	3.0	InChI=1S/C16H22O2/c1-10-6-5-7-15(4)9-14-13(8-16(10,15)17)11(2)12(3)18-14/h13-14,17H,1-3,5-9H2,4H3/t13-,14-,15-,16-/m1/s1	BRGBGTWCHCTWLY-KLHDSHLOSA-N	C=C1CCC[C@]2(C)C[C@@H]3[C@H](C[C@@]12O)C(=C)C(=C)O3
NPC105071	CPUNTNRXTYQTGZ-NNHVWMDKSA-N	n.a.	n.a.	23427812	2794.24	-3.991	1.92	4.271	78.0	42.0	1299.54	9.0	23.0	InChI=1S/C17H26Br2O3/c1-8-13(19)14(21)9(2)17-12(22-10(3)20)7-16(17,5)11(18)6-15(8,17)4/h8-9,11-14,21H,6-7H2,1-5H3/t8-,9-,11-,12+,13-,14+,15+,16-,17+/m0/s1	CPUNTNRXTYQTGZ-NNHVWMDKSA-N	C[C@H]1[C@@H]([C@@H]([C@H](C)[C@@]23[C@@H](C[C@@]3(C)[C@H](C[C@]12C)Br)OC(=O)C)O)Br
NPC105080	YMWRMAOPKNYHMZ-AWLXQFOFSA-N	n.a.	n.a.	n.a.	770.26	-2.471	-0.193	0.387	19.0	11.0	304.21	13.0	5.0	InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+/m0/s1	YMWRMAOPKNYHMZ-AWLXQFOFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OCCc3ccc(c(c3)O)O)O2)O)O[C@@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)O
NPC105093	ZEESREDFNKTNQI-BRRNDYOSSA-N	n.a.	n.a.	101731475	598.15	-1.156	-0.486	-0.472	16.0	12.0	295.36	7.0	4.0	InChI=1S/C26H30O16/c27-5-11-19(35)21(37)23(39)25(41-11)13-9(29)3-1-7(15(13)31)17(33)18(34)8-2-4-10(30)14(16(8)32)26-24(40)22(38)20(36)12(6-28)42-26/h1-4,11-12,19-32,35-40H,5-6H2/t11-,12-,19-,20-,21+,22+,23-,24-,25+,26+/m1/s1	ZEESREDFNKTNQI-BRRNDYOSSA-N	c1cc(c(c(c1C(=O)C(=O)c1ccc(c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC105094	AVXDNDYYTSRSJJ-UHFFFAOYSA-N	n.a.	n.a.	631084	552.51	-7.477	5.752	12.496	4.0	0.0	44.76	31.0	1.0	InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)37-31-33-32-38-35(39-33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3	AVXDNDYYTSRSJJ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OCC1COC(CCCCCCCCCCCCCCC)O1
NPC105095	Neohesperidin	(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL506398	442439	610.19	-4.074	0.055	0.585	15.0	8.0	234.29	7.0	5.0	InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1	ARGKVCXINMKCAZ-UZRWAPQLSA-N	OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC105107	AFKUSTCGONJZHE-GOSISDBHSA-N	n.a.	n.a.	n.a.	254.3	-7.249	5.602	8.972	0.0	0.0	0.0	14.0	0.0	InChI=1S/C18H38/c1-4-6-8-10-11-13-15-17-18(3)16-14-12-9-7-5-2/h18H,4-17H2,1-3H3/t18-/m1/s1	AFKUSTCGONJZHE-GOSISDBHSA-N	CCCCCCCCC[C@H](C)CCCCCCC
NPC105110	QXFUIMCTCZCFJY-UHFFFAOYSA-N	n.a.	n.a.	14104894	234.13	-2.587	1.208	1.661	3.0	2.0	57.53	2.0	2.0	InChI=1S/C14H18O3/c1-7-6-11-12(13(7)16)8(2)10(4-5-15)9(3)14(11)17/h7,15,17H,4-6H2,1-3H3	QXFUIMCTCZCFJY-UHFFFAOYSA-N	CC1Cc2c(c(C)c(CCO)c(C)c2O)C1=O
NPC105115	MJMGQZTXKNKYCG-ZQUBBXCKSA-N	n.a.	n.a.	n.a.	508.21	-6.026	3.857	4.403	8.0	1.0	84.84	6.0	5.0	InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3/t13-,19-,21-,22-/m0/s1	MJMGQZTXKNKYCG-ZQUBBXCKSA-N	COc1cc(cc(c1O)OC)c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@H]([C@H]([C@H](CO1)O)O)O)O
NPC105127	1H-Indol-3-Ylmethanamine	1H-indol-3-ylmethanamine	CHEMBL6509	472107	146.08	0.075	0.499	1.283	2.0	3.0	41.81	1.0	2.0	InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2	JXYGLMATGAAIBU-UHFFFAOYSA-N	NCc1c[nH]c2c1cccc2
NPC105135	XAMSYYHRFVYZBC-KSOREYAYSA-N	n.a.	n.a.	n.a.	302.22	-4.48	3.302	3.002	2.0	1.0	37.3	1.0	2.0	InChI=1S/C40H76O12S/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(41)49-30-33(51-36(42)29-27-25-23-21-18-14-12-10-8-6-4-2)31-50-40-39(45)38(44)37(43)34(52-40)32-53(46,47)48/h33-34,37-40,43-45H,3-32H2,1-2H3,(H,46,47,48)/t33-,34-,37-,38+,39-,40+/m1/s1	XAMSYYHRFVYZBC-KSOREYAYSA-N	CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CS(=O)(=O)O)O1)O)O)O)OC(=O)CCCCCCCCCCCCC
NPC105137	Zanthpodocarpin B	(6R,7S)-6-[(3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7a-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-one	CHEMBL1642567	50941633	760.27	-5.006	3.198	3.975	14.0	2.0	159.06	10.0	9.0	InChI=1S/C41H44O14/c1-45-29-9-6-21(12-32(29)47-3)38-25-17-52-39(26(25)18-51-38)35-28(43)14-34-41(40(35)44,54-19-53-34)55-30-10-7-22(13-33(30)48-4)37-24-16-49-36(23(24)15-50-37)20-5-8-27(42)31(11-20)46-2/h5-14,23-26,35-40,42,44H,15-19H2,1-4H3/t23-,24-,25+,26+,35+,36+,37-,38+,39-,40+,41?/m1/s1	RQIZMJRFMKUWCE-XBYYPRNESA-N	COc1ccc(cc1OC)[C@H]1[C@H]2CO[C@H]([C@H]2CO1)[C@@H]1C(=O)C=C2C([C@H]1O)(OCO2)Oc1ccc(cc1OC)[C@@H]1[C@@H]2CO[C@@H](c3ccc(c(c3)OC)O)[C@@H]2CO1
NPC105141	Abiesadine I	4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid	CHEMBL604041	46230076	402.24	-4.154	2.515	3.74	5.0	2.0	83.83	7.0	3.0	InChI=1S/C24H34O5/c1-22(2,28)17-7-8-18-16(14-17)6-9-19-23(3,12-5-13-24(18,19)4)15-29-21(27)11-10-20(25)26/h7-8,14,19,28H,5-6,9-13,15H2,1-4H3,(H,25,26)/t19-,23-,24+/m0/s1	POEUPUDPIRTZJS-WDJPJFJCSA-N	OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C
NPC105157	3-Geranyl-2,4,6-Trihydroxybenzophenone	[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-phenylmethanone	CHEMBL481047	6477676	366.18	-3.58	4.145	6.097	4.0	3.0	77.76	7.0	2.0	InChI=1S/C23H26O4/c1-15(2)8-7-9-16(3)12-13-18-19(24)14-20(25)21(23(18)27)22(26)17-10-5-4-6-11-17/h4-6,8,10-12,14,24-25,27H,7,9,13H2,1-3H3/b16-12+	ZAIQNYMNZNXUAF-FOWTUZBSSA-N	C/C(=C\Cc1c(O)cc(c(c1O)C(=O)c1ccccc1)O)/CCC=C(C)C
NPC105171	MCGQFKNFKWPWAA-UHFFFAOYSA-N	n.a.	n.a.	641351	150.1	-2.408	2.242	2.462	1.0	0.0	17.07	0.0	1.0	InChI=1S/C10H14O/c1-7-5-9(11)6-10(3,4)8(7)2/h5H,2,6H2,1,3-4H3	MCGQFKNFKWPWAA-UHFFFAOYSA-N	CC1=CC(=O)CC(C)(C)C1=C
NPC105178	AMVHSCBIZLVSPF-UHFFFAOYSA-N	n.a.	n.a.	5319490	1516.69	-2.436	-0.032	-0.274	36.0	21.0	571.12	19.0	12.0	InChI=1S/C21H28O7/c1-26-18-8-13(4-5-17(18)24)6-15(11-22)16(12-23)7-14-9-19(27-2)21(25)20(10-14)28-3/h4-5,8-10,15-16,22-25H,6-7,11-12H2,1-3H3	AMVHSCBIZLVSPF-UHFFFAOYSA-N	COc1cc(ccc1O)CC(CO)C(Cc1cc(c(c(c1)OC)O)OC)CO
NPC105189	Demethylregelin	(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid	CHEMBL518044	44559663	470.34	-4.441	4.545	5.014	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1	QGMNTKNSMLYTKS-BHHXOIJJSA-N	C[C@H]1[C@@H](C[C@@H]([C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)O)C(=O)O
NPC10519	VBKYJCSLRMZJOH-MAHFOSOTSA-N	n.a.	n.a.	5318902	562.17	-4.473	0.68	0.924	13.0	6.0	197.74	7.0	5.0	InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)18-9-16(28)15-7-6-14(8-19(15)39-18)38-27-25(34)23(32)22(31)20(40-27)11-37-26-24(33)21(30)17(29)10-36-26/h2-9,17,20-27,29-34H,10-11H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1	VBKYJCSLRMZJOH-MAHFOSOTSA-N	COc1ccc(cc1)c1cc(=O)c2ccc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC105205	DVWMQGAGJCMGQF-GRJFGSRJSA-N	n.a.	n.a.	n.a.	484.32	-4.865	4.448	4.613	5.0	1.0	80.67	6.0	4.0	InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-23,31H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21+,22+,23-,29+,30-/m1/s1	DVWMQGAGJCMGQF-GRJFGSRJSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H]([C@@H](C)[C@@H]1CC3=O)O)[C@H](C)C(=O)OC
NPC105209	NNWHUJCUHAELCL-UHFFFAOYSA-N	n.a.	n.a.	7128	178.1	-3.186	3.105	2.856	2.0	0.0	18.46	3.0	1.0	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3	NNWHUJCUHAELCL-UHFFFAOYSA-N	CC=Cc1ccc(c(c1)OC)OC
NPC105213	Licoagrochalcone C	(E)-1-(3,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one	CHEMBL2437370	5318990	354.15	-3.504	3.37	4.234	5.0	3.0	86.99	6.0	2.0	InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3/b9-5+	RDYZHQQZLIBKBP-WEVVVXLNSA-N	CC(=CCc1c(ccc(/C=C/C(=O)c2ccc(c(c2)O)O)c1OC)O)C
NPC105218	KLARWHVVPTTYEW-UHFFFAOYSA-N	n.a.	n.a.	91748679	196.15	-2.71	2.995	3.084	2.0	0.0	26.3	3.0	1.0	InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h7-9,12H,5-6H2,1-4H3	KLARWHVVPTTYEW-UHFFFAOYSA-N	CC(C)C1=CC(C(C)CC1)OC(=O)C
NPC10522	GCHMSLBRCLIDEX-UHFFFAOYSA-N	n.a.	n.a.	89989916	362.1	-3.957	2.905	3.586	8.0	2.0	95.84	3.0	4.0	InChI=1S/C18H18O8/c1-7-9(11(19)15-17(13(7)21-3)25-5-23-15)10-8(2)14(22-4)18-16(12(10)20)24-6-26-18/h19-20H,5-6H2,1-4H3	GCHMSLBRCLIDEX-UHFFFAOYSA-N	Cc1c(c2c(C)c(c3c(c2O)OCO3)OC)c(c2c(c1OC)OCO2)O
NPC105220	MDJJOJZGNNCGHU-UHFFFAOYSA-N	n.a.	n.a.	14830706	204.19	-5.581	4.421	5.893	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,9H,5,7-8,10-11H2,1-4H3	MDJJOJZGNNCGHU-UHFFFAOYSA-N	CC1=CCC(=CC1)C1(C)CCCC1(C)C
NPC105222	PJHBZROILRCFRB-RBZGWYANSA-N	n.a.	n.a.	10697375	523.26	-4.019	3.089	4.008	8.0	0.0	108.86	7.0	4.0	InChI=1S/C30H37NO7/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(24(30)25(16)36-19(4)32)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13+/t18-,22-,23+,24-,25-,26-,30+/m0/s1	PJHBZROILRCFRB-RBZGWYANSA-N	C=C1CC[C@H]2[C@@H](/C=C(\C)/C(=O)[C@]3(C[C@H](C)[C@@H]([C@@H]3[C@H]1OC(=O)C)OC(=O)c1cccnc1)OC(=O)C)C2(C)C
NPC105224	NRRGYVQICKWYRF-NGWHVPJMSA-N	n.a.	n.a.	n.a.	306.22	-1.414	2.753	2.411	3.0	2.0	57.53	0.0	4.0	InChI=1S/C19H30O3/c1-18-6-3-4-13(18)12-9-15(21)14-8-11(20)5-7-19(14,2)17(12)16(22)10-18/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14+,15+,16-,17+,18-,19-/m0/s1	NRRGYVQICKWYRF-NGWHVPJMSA-N	C[C@]12CCC[C@H]2[C@@H]2C[C@H]([C@H]3CC(=O)CC[C@]3(C)[C@H]2[C@H](C1)O)O
NPC105227	JEACDFMOGUTDGW-LQLLHXFESA-N	n.a.	n.a.	n.a.	192.15	-2.334	2.57	2.981	1.0	1.0	20.23	0.0	2.0	InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17-8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10-,11-,13+,14+,16-/m0/s1	JEACDFMOGUTDGW-LQLLHXFESA-N	CC[C@H](C)[C@]([C@H](C)O)(C(=O)OCC1=CCN2CC[C@H]([C@@H]12)O)O
NPC105228	XGBNRGGLKHPFCW-VMCBCZDDSA-N	n.a.	n.a.	n.a.	326.17	-2.499	1.904	1.401	6.0	2.0	93.06	2.0	3.0	InChI=1S/C17H26O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7-8,10-15,19-20H,5-6H2,1-4H3/t7-,8-,10-,11+,12-,13-,14-,15+,17-/m1/s1	XGBNRGGLKHPFCW-VMCBCZDDSA-N	C[C@@H]1C[C@@H]2[C@@H]([C@@H](C)C(=O)O2)[C@@H]([C@]2(C)[C@@H](C[C@@H]([C@@H]12)OC(=O)C)O)O
NPC105242	Calycopterin	5-hydroxy-2-(4-hydroxyphenyl)-3,6,7,8-tetramethoxychromen-4-one	CHEMBL512767	10429470	374.1	-3.804	2.485	2.727	8.0	2.0	107.59	5.0	3.0	InChI=1S/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3	PIUSRRUXGNYCSS-UHFFFAOYSA-N	COc1c(=O)c2c(c(c(c(c2oc1c1ccc(cc1)O)OC)OC)OC)O
NPC105243	MKDSBDQLSLPNOQ-UHFFFAOYSA-N	n.a.	n.a.	5317769	512.31	-4.479	4.534	4.11	6.0	1.0	89.9	2.0	6.0	InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3	MKDSBDQLSLPNOQ-UHFFFAOYSA-N	CC1(C)C2CCC3(C)C(C(=O)C=C4C5CC6(C)CC(C5(C)CCC34C(=O)OC)OC6=O)C2(C)CCC1O
NPC105246	Beta-Elemene	(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane	CHEMBL448502	6918391	204.19	-4.54	4.057	4.998	0.0	0.0	0.0	3.0	1.0	InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1	OPFTUNCRGUEPRZ-QLFBSQMISA-N	C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C
NPC105255	HEOBUSMYCWXIQQ-NGLBEBEOSA-N	n.a.	n.a.	10693900	429.36	-4.438	4.825	5.001	3.0	1.0	40.54	2.0	5.0	InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)21-7-8-22-20-15-26(31)24-14-19(30)10-12-28(24,4)23(20)11-13-27(21,22)3/h17-25,30H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,27+,28+/m0/s1	HEOBUSMYCWXIQQ-NGLBEBEOSA-N	C[C@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O)N(C)C1
NPC105258	JOWOJLYSOUYSCI-UHFFFAOYSA-N	n.a.	n.a.	74819231	284.1	-4.316	3.305	4.081	4.0	2.0	66.76	4.0	2.0	InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3	JOWOJLYSOUYSCI-UHFFFAOYSA-N	Cc1c(cc(c(C(=O)C=Cc2ccccc2)c1O)O)OC
NPC105264	BVTVRXIRQJBSAD-AKDPKCQSSA-N	n.a.	n.a.	15484457	326.13	-3.161	1.158	1.442	6.0	0.0	60.36	1.0	5.0	InChI=1S/C18H18N2O4/c1-20-15-6-11(22-2)3-4-18(15)12-7-14-13(23-9-24-14)5-10(12)8-19-16(18)17(20)21/h3-5,7-8,11,15-16H,6,9H2,1-2H3/t11-,15+,16-,18+/m1/s1	BVTVRXIRQJBSAD-AKDPKCQSSA-N	CN1[C@H]2C[C@@H](C=C[C@@]32c2cc4c(cc2C=N[C@@H]3C1=O)OCO4)OC
NPC105267	PCBKWKNYISJGPJ-BUHFOSPRSA-N	n.a.	n.a.	5312418	254.22	-4.729	3.283	6.483	2.0	1.0	37.3	13.0	0.0	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13+	PCBKWKNYISJGPJ-BUHFOSPRSA-N	CCCCCCCCCCCC/C=C/CC(=O)O
NPC105281	PFMOVDHBCDTEPM-GSDHBNRESA-N	n.a.	n.a.	10414281	412.3	-4.556	4.809	5.507	3.0	2.0	49.69	0.0	5.0	InChI=1S/C30H38N4O2S/c1-6-30(4,5)34-25(20-23-15-11-8-12-16-23)28(36)32-24(19-22-13-9-7-10-14-22)27(35)33-26(21(2)3)29-31-17-18-37-29/h6-18,21,24-26,34H,1,19-20H2,2-5H3,(H,32,36)(H,33,35)/t24-,25-,26-/m0/s1	PFMOVDHBCDTEPM-GSDHBNRESA-N	C=CC(C)(C)N[C@@H](Cc1ccccc1)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](C(C)C)c1nccs1)O)O
NPC105283	Eriodictyol 7-O-Sophoroside	(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one	CHEMBL499113	44559222	612.17	-3.16	-0.341	-0.763	16.0	10.0	265.52	7.0	5.0	InChI=1S/C27H32O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-5,15,17-18,20-32,34-38H,6-8H2/t15-,17+,18+,20+,21+,22-,23-,24+,25+,26-,27+/m0/s1	HLQJCYNRIXWLJK-MHSNNWACSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC105285	QZGWCEXDNAPYFH-ZVSJFKCNSA-N	n.a.	n.a.	n.a.	502.22	-4.517	2.559	2.913	9.0	0.0	110.5	10.0	3.0	InChI=1S/C27H34O9/c1-8-22-26(5)25(33-18(4)29)27(6,36-22)24(32-17(3)28)20(35-26)14-12-10-9-11-13-19-16(2)21(31-7)15-23(30)34-19/h9-15,20,22,24-25H,8H2,1-7H3/b10-9+,13-11+,14-12+/t20-,22+,24-,25+,26-,27-/m0/s1	QZGWCEXDNAPYFH-ZVSJFKCNSA-N	CC[C@@H]1[C@@]2(C)[C@H]([C@](C)([C@H]([C@H](/C=C/C=C/C=C/c3c(C)c(cc(=O)o3)OC)O2)OC(=O)C)O1)OC(=O)C
NPC105316	YHHCTNRVZNNSHN-NWFQGQPMSA-N	n.a.	n.a.	n.a.	576.29	-4.552	3.555	4.188	10.0	3.0	140.98	7.0	4.0	InChI=1S/C31H44O10/c1-18(10-11-23(37-6)20-8-7-9-21(33)12-20)28-19(2)24-15-31(41-28)29(3,4)17-30(5,36)25(40-31)14-27(35)38-22(16-32)13-26(34)39-24/h7-9,12,14,18-19,22-24,28,32-33,36H,10-11,13,15-17H2,1-6H3/b25-14-/t18-,19-,22+,23-,24-,28+,30-,31+/m0/s1	YHHCTNRVZNNSHN-NWFQGQPMSA-N	C[C@@H](CC[C@@H](c1cccc(c1)O)OC)[C@@H]1[C@@H](C)[C@@H]2C[C@]3(C(C)(C)C[C@@](C)(/C(=C/C(=O)O[C@H](CC(=O)O2)CO)/O3)O)O1
NPC105317	DRMUWMGSSNYPKK-UHFFFAOYSA-N	n.a.	n.a.	11132423	371.14	-3.252	2.298	2.1	7.0	1.0	79.01	6.0	3.0	InChI=1S/C20H21NO6/c1-23-14-8-9-16(25-3)20(27-5)18(14)12-10-13(22)17-11(21-12)6-7-15(24-2)19(17)26-4/h6-10H,1-5H3,(H,21,22)	DRMUWMGSSNYPKK-UHFFFAOYSA-N	COc1ccc(c(c1c1cc(=O)c2c(ccc(c2OC)OC)[nH]1)OC)OC
NPC105329	5-Pentyloxolan-2-One	5-pentyloxolan-2-one	CHEMBL191935	7710	156.12	-2.581	2.322	2.822	2.0	0.0	26.3	4.0	1.0	InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3	OALYTRUKMRCXNH-UHFFFAOYSA-N	CCCCCC1CCC(=O)O1
NPC105334	MKVQPLIMYJILBG-NBSHRHPWSA-N	n.a.	n.a.	11049298	494.2	-1.388	-0.982	-2.25	13.0	8.0	215.83	6.0	4.0	InChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19+,20-,21-/m0/s1	MKVQPLIMYJILBG-NBSHRHPWSA-N	C1C[C@H]2[C@@H](C[C@H]1C(=O)O)O[C@@]1(C[C@@H]([C@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)CO1)O)[C@@]2(CO)O
NPC105339	NBMKMJSSZYZNRL-LZLDEQLBSA-N	n.a.	n.a.	23304703	696.37	-3.645	2.203	2.329	13.0	7.0	200.9	7.0	7.0	InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21?,22?,23?,24-,26+,27-,28-,29-,30-,31-,32+,33-,34+,35-,36+/m1/s1	NBMKMJSSZYZNRL-LZLDEQLBSA-N	C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2CC[C@]2(C)C(CC[C@]32O)C2=CC(=O)OC2)C1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O
NPC105342	ALQWQVLQHXAWBI-GOPKLMFMSA-N	n.a.	n.a.	n.a.	336.12	-2.993	1.947	2.475	7.0	1.0	98.5	2.0	4.0	InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3/t7-,10+,11-,12+,13-,14-,17+/m1/s1	ALQWQVLQHXAWBI-GOPKLMFMSA-N	C[C@@H]1[C@@H]2[C@H]3C=C([C@H](C[C@@H]4[C@](C)(C[C@@H]2OC1=O)O4)OC(=O)C)C(=O)O3
NPC105346	WJMGSLJQEIYHOF-KALKGZTMSA-M	n.a.	n.a.	9548639	453.04	-0.546	-1.876	-1.782	12.0	5.0	200.25	10.0	1.0	InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1	WJMGSLJQEIYHOF-KALKGZTMSA-M	CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC10535	CKPNTBXMSQRBPI-OFMODGJOSA-N	n.a.	n.a.	12095933	436.36	-4.1	4.581	4.459	4.0	4.0	80.92	6.0	4.0	InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1	CKPNTBXMSQRBPI-OFMODGJOSA-N	C[C@@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)CO
NPC105354	UKSAKNWEBQKXTA-ZPNQOMQUSA-N	n.a.	n.a.	11324617	318.22	-3.782	1.522	1.963	3.0	2.0	57.53	2.0	4.0	InChI=1S/C20H30O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h5,12,14-15,22-23H,3-4,6-11,13H2,1-2H3/t14-,15-,17+,18-,19+,20+/m1/s1	UKSAKNWEBQKXTA-ZPNQOMQUSA-N	C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC=C23)[C@](C1)(CO)O)C=O
NPC105363	FIPXTPAPLDJRFC-UHFFFAOYSA-N	n.a.	n.a.	n.a.	272.04	-3.031	0.246	1.172	7.0	4.0	123.77	1.0	3.0	InChI=1S/C13H8N2O5/c16-10-7(13(19)20)8-9(11(17)12(10)18)15-6-4-2-1-3-5(6)14-8/h1-4,16-18H,(H,19,20)	FIPXTPAPLDJRFC-UHFFFAOYSA-N	c1ccc2c(c1)nc1c(c(c(c(c1n2)O)O)O)C(=O)O
NPC105367	CNUYQHVJXXHWTA-RAHPECDGSA-N	n.a.	n.a.	10254001	466.36	-5.664	4.609	5.442	4.0	2.0	52.57	5.0	5.0	InChI=1S/C30H46N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21?,22+,23?,24?,25?,26+,27+,29+,30+/m0/s1	CNUYQHVJXXHWTA-RAHPECDGSA-N	C[C@@H]([C@H]1CCC2C3CCC4[C@H]([C@@H](CC[C@]4(C)C3CC[C@]12C)N=C(c1ccccc1)O)O)N(C)C
NPC105375	LXSXHYVFNXASJF-PNQAOHGVSA-N	n.a.	CHEMBL80139	5321674	638.29	-4.265	2.148	2.891	13.0	1.0	178.03	13.0	3.0	InChI=1S/C32H46O13/c1-14-23(41-16(3)34)11-22-28(39)27-21(13-40-15(2)33)24(42-17(4)35)12-25(43-18(5)36)32(27,10)30(45-20(7)38)29(44-19(6)37)26(14)31(22,8)9/h21-25,27-30,39H,11-13H2,1-10H3/t21-,22+,23+,24+,25+,27+,28-,29-,30+,32-/m1/s1	LXSXHYVFNXASJF-PNQAOHGVSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@@H](COC(=O)C)[C@H]3[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC105377	PLUCPUGZZMBUKF-PTMKQUBYSA-N	n.a.	n.a.	101707490	390.2	-4.216	2.286	2.569	6.0	1.0	89.9	3.0	4.0	InChI=1S/C22H30O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)28-11-22(15)16(10-27-13(2)23)20(3,4)8-7-17(22)24/h14-17,24H,1,5-11H2,2-4H3/t14-,15-,16-,17+,21+,22+/m1/s1	PLUCPUGZZMBUKF-PTMKQUBYSA-N	C=C1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)OC[C@]13[C@H](COC(=O)C)C(C)(C)CC[C@@H]1O
NPC105380	JZOOFKWEJIYJQH-MGMGHGEPSA-N	n.a.	n.a.	n.a.	146.04	-3.063	2.746	2.258	2.0	0.0	22.37	0.0	3.0	InChI=1S/C32H50O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-25,27H,10-19H2,1-8H3/t22-,23-,24-,25-,27+,30-,31+,32-/m0/s1	JZOOFKWEJIYJQH-MGMGHGEPSA-N	CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@H]23)C1(C)C
NPC105400	XWUUYXTZUXKSTF-KXQAPDEZSA-N	n.a.	n.a.	71497048	730.21	-4.679	1.294	1.33	17.0	5.0	227.59	10.0	7.0	InChI=1S/C35H38O17/c1-13-30(51-34-28(40)27(39)26(38)23(10-36)50-34)32(49-14(2)37)29(41)35(48-13)52-31-17-9-21(44-4)20(43-3)8-16(17)24(25-18(31)11-45-33(25)42)15-5-6-19-22(7-15)47-12-46-19/h5-9,13,23,26-30,32,34-36,38-41H,10-12H2,1-4H3/t13-,23-,26-,27+,28-,29-,30-,32-,34+,35+/m1/s1	XWUUYXTZUXKSTF-KXQAPDEZSA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c2cc(c(cc2c(c2ccc3c(c2)OCO3)c2c1COC2=O)OC)OC)O)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC105416	YVGHEOPJZLXYKH-OUKQBFOZSA-N	n.a.	n.a.	6443005	674.31	-4.955	3.729	3.908	10.0	1.0	130.73	9.0	7.0	InChI=1S/C39H46O10/c1-21-26(25-14-15-44-19-25)16-27-33(21)39(6)28(17-32(43)48-27)38(5)30(47-23(3)41)18-29(46-22(2)40)37(4)20-45-34(35(37)38)36(39)49-31(42)13-12-24-10-8-7-9-11-24/h7-15,19,26-30,32,34-36,43H,16-18,20H2,1-6H3/b13-12+	YVGHEOPJZLXYKH-OUKQBFOZSA-N	CC1=C2C(CC1c1ccoc1)OC(CC1C3(C)C(CC(C4(C)COC(C34)C(C21C)OC(=O)/C=C/c1ccccc1)OC(=O)C)OC(=O)C)O
NPC10542	PBDROKLULCIDPL-OARMZRQXSA-N	n.a.	n.a.	102417826	168.12	-1.894	1.574	1.662	2.0	0.0	26.3	6.0	0.0	InChI=1S/C31H34O13/c1-29-13-20(33)19-12-31(29,30(19,28(39-2)44-29)15-41-26(38)17-8-10-18(32)11-9-17)43-27-24(36)23(35)22(34)21(42-27)14-40-25(37)16-6-4-3-5-7-16/h3-11,19,21-24,27-28,32,34-36H,12-15H2,1-2H3/t19?,21-,22-,23+,24-,27+,28?,29?,30?,31?/m1/s1	PBDROKLULCIDPL-OARMZRQXSA-N	CC12CC(=O)C3CC1(C3(COC(=O)c1ccc(cc1)O)C(OC)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccccc2)O1)O)O)O
NPC105440	GGAKSRDTCGCKGN-PPBHGVCISA-N	n.a.	n.a.	n.a.	365.18	-2.375	2.271	1.191	7.0	3.0	93.32	5.0	4.0	InChI=1S/C19H27NO6/c1-10-13-14-12(6-4-8-20-14)25-19(13,7-5-9-21)26-16(10)17-15(23-3)11(2)18(22)24-17/h10,12-14,20-21H,4-9H2,1-3H3/b17-16+/t10-,12+,13+,14-,19+/m0/s1	GGAKSRDTCGCKGN-PPBHGVCISA-N	C[C@H]1[C@@H]2[C@@H]3[C@@H](CCCN3)O[C@]2(CCCO)O/C/1=C/1\C(=C(C)C(=O)O1)OC
NPC105446	XZJWQSHQHLHWSV-KDAXADQDSA-N	n.a.	n.a.	3005471	310.14	-2.408	0.696	1.374	6.0	1.0	89.9	4.0	3.0	InChI=1S/C16H22O6/c1-7(13(19)21-4)10-11(18)12-15(2,6-17)8-5-9(8)16(12,3)22-14(10)20/h8-9,11-12,17-18H,5-6H2,1-4H3/b10-7-/t8-,9+,11+,12-,15+,16+/m1/s1	XZJWQSHQHLHWSV-KDAXADQDSA-N	C/C(=C/1\[C@@H]([C@@H]2[C@@](C)(CO)[C@@H]3C[C@@H]3[C@]2(C)OC1=O)O)/C(=O)OC
NPC105451	XJVDGWZMESEVTD-LURJTMIESA-N	n.a.	n.a.	19489	154.06	-1.317	0.284	1.133	3.0	1.0	54.37	2.0	1.0	InChI=1S/C8H10O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,10,11)/t6-/m0/s1	XJVDGWZMESEVTD-LURJTMIESA-N	C1=CC[C@@H](CC1)C(=O)C(=O)O
NPC105472	DANGZJDIWRRJHM-LBKBYZTLSA-N	n.a.	n.a.	n.a.	440.4	-6.985	7.017	8.384	1.0	1.0	20.23	7.0	4.0	InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h7,12,21,23,25-29,32H,8-11,13-20H2,1-6H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1	DANGZJDIWRRJHM-LBKBYZTLSA-N	CC=C(CC)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC105477	VIORQNDMAWQQCV-QNIGDANOSA-N	n.a.	n.a.	322884	288.06	-3.806	1.99	1.878	6.0	0.0	78.27	2.0	4.0	InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15?/m0/s1	VIORQNDMAWQQCV-QNIGDANOSA-N	CC12[C@H]([C@H](c3cc4ccc(=O)oc4cc3OC)OC1=O)O2
NPC105493	4-Acetoxy-2-Geranyl-5-Hydroxy-3-N-Pentylphenol	[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-pentylphenyl] acetate	CHEMBL560417	44139611	374.25	-2.677	4.618	6.58	4.0	2.0	66.76	11.0	1.0	InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3/b17-13+	DZLSXQDQGMAPKJ-GHRIWEEISA-N	CCCCCc1c(C/C=C(\C)/CCC=C(C)C)c(cc(c1OC(=O)C)O)O
NPC105495	Rubiarbonol F	(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9,10-tetrol	CHEMBL469280	21582935	490.37	-4.296	3.933	4.134	5.0	5.0	101.15	2.0	5.0	InChI=1S/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1	KJXUHHARWYEHNL-ZEUDKGLNSA-N	CC(C)[C@@H]1C[C@H]([C@@H]2[C@@]3(C)CC=C4[C@@H]([C@H](C[C@H]5C(C)(C)[C@H]([C@@H](C[C@]45C)O)O)O)[C@]3(C)CC[C@@]12CO)O
NPC105501	NITWSHWHQAQBAW-DAXSKMNVSA-N	n.a.	n.a.	12343877	178.06	-1.77	2.554	2.325	3.0	1.0	46.53	3.0	1.0	InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4-	NITWSHWHQAQBAW-DAXSKMNVSA-N	COC(=O)/C=C\c1ccc(cc1)O
NPC105504	BJEAHAPLWWPUQZ-JZSDVMQQSA-N	n.a.	n.a.	n.a.	454.36	-5.281	4.605	5.381	4.0	1.0	41.57	5.0	5.0	InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,19,21-26,30H,9-17H2,1-6H3/t19-,21+,22+,23-,24+,25-,26-,28+,29-/m1/s1	BJEAHAPLWWPUQZ-JZSDVMQQSA-N	CC(=CCC(=O)O[C@@H]1C[C@@H]2[C@@H](CC=C3C[C@H](CC[C@]23C)NC)[C@@H]2CC[C@@H]3[C@@H](C)N(C)C[C@]123)C
NPC105509	NUQDPKOFUKFKFD-UHFFFAOYSA-N	n.a.	n.a.	530426	204.19	-6.111	4.51	4.716	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3	NUQDPKOFUKFKFD-UHFFFAOYSA-N	CC1CCC2C(C3=C1CCC3C)C2(C)C
NPC105511	3-(4-Hydroxyphenyl)-6-Methoxy-7-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One	3-(4-hydroxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL1574061	12004532	446.12	-3.948	1.551	-0.085	10.0	5.0	159.05	5.0	4.0	InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3	OZBAVEKZGSOMOJ-UHFFFAOYSA-N	COc1cc2c(cc1OC1C(C(C(C(CO)O1)O)O)O)occ(c1ccc(cc1)O)c2=O
NPC105512	3-Deoxysappanone B	(3S)-3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-2,3-dihydrochromen-4-one	CHEMBL1916186	57396358	286.08	-3.693	2.562	2.412	5.0	3.0	86.99	2.0	3.0	InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m0/s1	KCUXSQJYIWEGRG-JTQLQIEISA-N	Oc1ccc2c(c1)OC[C@@H](C2=O)Cc1ccc(c(c1)O)O
NPC105513	Mescaline	2-(3,4,5-trimethoxyphenyl)ethanamine	CHEMBL26687	4076	211.12	-0.469	0.48	0.718	4.0	2.0	53.71	5.0	1.0	InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3	RHCSKNNOAZULRK-UHFFFAOYSA-N	NCCc1cc(OC)c(c(c1)OC)OC
NPC105515	YYIUHLPAZILPSG-GUBZILKMSA-N	n.a.	n.a.	88363	198.14	-0.198	0.24	-0.465	4.0	2.0	55.56	2.0	2.0	InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/p+1/t8-,9-,10-/m0/s1	YYIUHLPAZILPSG-GUBZILKMSA-N	CC(=O)O[C@H]1CCN2C[C@H](CC[C@@H]12)[NH3+]
NPC105525	Maplexin A	[(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate	CHEMBL1933679	56835101	316.08	-0.727	-0.353	-0.546	9.0	6.0	156.91	4.0	2.0	InChI=1S/C13H16O9/c14-3-9-11(19)12(8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1	MSANRIKNONNWHX-LUTQBAROSA-N	OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O
NPC105534	SIBQZDWSQUHXLT-NTCRUGITSA-N	n.a.	n.a.	n.a.	482.18	-2.912	-0.34	0.836	11.0	3.0	165.89	7.0	4.0	InChI=1S/C23H30O11/c1-9(2)11-6-12-22-8-32-23(20(30)31-5,17(22)15(19(29)34-12)33-10(3)24)18(28)14(27)16(22)21(11,4)7-13(25)26/h11-12,14-18,27-28H,1,6-8H2,2-5H3,(H,25,26)/t11-,12+,14+,15+,16+,17-,18-,21-,22+,23+/m0/s1	SIBQZDWSQUHXLT-NTCRUGITSA-N	C=C(C)[C@@H]1C[C@@H]2[C@]34CO[C@]([C@H]4[C@H](C(=O)O2)OC(=O)C)([C@H]([C@@H]([C@@H]3[C@@]1(C)CC(=O)O)O)O)C(=O)OC
NPC105539	ODYCAZSSUVCHNU-XLAORIBOSA-N	n.a.	n.a.	n.a.	352.1	-4.374	4.383	4.84	2.0	0.0	26.3	6.0	1.0	InChI=1S/C18H25BrO2/c1-4-6-7-12-18(21-14(3)20)16-10-8-9-11-17(19)15(5-2)13-16/h1,6-9,15-18H,5,10-13H2,2-3H3/t15-,16-,17-,18+/m0/s1	ODYCAZSSUVCHNU-XLAORIBOSA-N	C#CC=CC[C@H]([C@H]1CC=CC[C@@H]([C@@H](CC)C1)Br)OC(=O)C
NPC105542	CWVRJTMFETXNAD-KLZCAUPSSA-N	n.a.	n.a.	n.a.	354.1	-1.145	-0.139	0.297	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12+,14+,16+/m0/s1	CWVRJTMFETXNAD-KLZCAUPSSA-N	c1cc(c(cc1C=CC(=O)O[C@@H]1C[C@](C[C@@H]([C@H]1O)O)(C(=O)O)O)O)O
NPC105544	KDDAGEWDPAMROQ-IKOPJOCTSA-N	n.a.	n.a.	n.a.	204.19	-5.953	5.616	6.027	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3/t9-,10-,12+,13-,14+/m0/s1	KDDAGEWDPAMROQ-IKOPJOCTSA-N	C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](C)CC=C13)C2(C)C
NPC105547	NLEHZOMZLCBMKF-TXHKITKMSA-N	n.a.	n.a.	11968784	498.22	-0.729	-2.402	-3.845	16.0	13.0	280.53	12.0	2.0	InChI=1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)13(8(24)5-32-18)34-16-12(27)11(26)10(25)9(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/t7?,8-,9-,10-,11+,12-,13-,14+,16+,18-/m1/s1	NLEHZOMZLCBMKF-TXHKITKMSA-N	C(CC(C(=O)O)NC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)CNC(=N)N
NPC105550	WPDPJKDSGPYRKL-DHEXJBJSSA-N	n.a.	n.a.	53243800	409.12	-5.78	3.333	3.243	8.0	1.0	78.85	2.0	6.0	InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(24(23)14-12-10-8-2)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)/b18-17+/t23-,24-,25+,26+/m1/s1	WPDPJKDSGPYRKL-DHEXJBJSSA-N	CCCCC[C@@H]1C=C[C@@H]([C@@H](/C=C/C(=NCC(C)C)O)[C@@H]1CCCCC)C(=NCC(C)C)O
NPC105554	2,3,4-Trimethyl-5,7-Dihydroxy-2,3-Dihydrobenzofuran	(2S,3R)-2,3,4-trimethyl-2,3-dihydro-1-benzofuran-5,7-diol	CHEMBL463315	636721	194.09	-2.465	2.363	2.57	3.0	2.0	49.69	0.0	2.0	InChI=1S/C11H14O3/c1-5-7(3)14-11-9(13)4-8(12)6(2)10(5)11/h4-5,7,12-13H,1-3H3/t5-,7-/m0/s1	SASOPTOEUQXKMB-FSPLSTOPSA-N	C[C@@H]1Oc2c([C@H]1C)c(C)c(cc2O)O
NPC105557	PHWISBHSBNDZDX-LOACHALJSA-N	n.a.	n.a.	91746521	204.19	-5.529	4.591	5.736	0.0	0.0	0.0	4.0	1.0	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14?,15-/m0/s1	PHWISBHSBNDZDX-LOACHALJSA-N	CC(=CCCC(C)[C@H]1C=CC(=C)CC1)C
NPC105559	AQZFORIMCWMRNP-AFRXXKALSA-N	n.a.	n.a.	n.a.	356.29	-4.335	4.124	5.487	4.0	1.0	55.76	19.0	0.0	InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13-/t20-/m1/s1	AQZFORIMCWMRNP-AFRXXKALSA-N	CCCCCCCCCCC(=O)OC[C@@H](COC/C=C\CCCC)O
NPC10557	JUKHKHMSQCQHEN-VQHVLOKHSA-N	n.a.	n.a.	9796015	466.22	-3.091	1.018	0.562	9.0	4.0	133.47	18.0	2.0	InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7+	JUKHKHMSQCQHEN-VQHVLOKHSA-N	CCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O
NPC105573	ZOAZAXICYHOXKH-BMZNGIAXSA-N	n.a.	n.a.	n.a.	584.37	-4.793	4.152	6.269	7.0	2.0	102.29	15.0	3.0	InChI=1S/C35H52O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29,31-33,35,37-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,31+,32-,33+,35+/m1/s1	ZOAZAXICYHOXKH-BMZNGIAXSA-N	C=C(C)[C@H]1CC=C(CCC[C@@H](C)CO[C@@H]2[C@H]([C@@H]([C@H](CO2)OC(=O)/C(=C/CCC2=CC[C@H](CC2=O)C(=C)C)/C)O)O)CC1
NPC105574	KHNITWQNJMUVRC-KYJUHHDHSA-N	n.a.	n.a.	181168	608.29	-5.676	4.014	5.912	8.0	1.0	72.86	3.0	8.0	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1	KHNITWQNJMUVRC-KYJUHHDHSA-N	CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2cc(c(c(c2CCN1C)O3)OC)OC)O)OC
NPC105576	LXNOXMXZWPALFI-QQMDUOELSA-N	n.a.	n.a.	n.a.	341.13	-0.136	-2.917	-2.83	11.0	9.0	195.32	4.0	2.0	InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,15-17,19H,6-9,12-14H2,1-5H3,(H,22,23)/b11-10+/t16-,17-,19-,21-/m0/s1	LXNOXMXZWPALFI-QQMDUOELSA-N	CC/C=C/[C@H](CC)C[C@H](C)C[C@@]1(CC)C=C(CC)[C@H](CC(=O)O)OO1
NPC105584	Kuwanon L	(2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one	CHEMBL377937	184877	626.18	-4.363	2.959	5.399	11.0	8.0	205.21	5.0	6.0	InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1	ZEZOBFSLMMTYFF-HQSFFLIMSA-N	Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C
NPC105585	KMRMUZKLFIEVAO-IUCAKERBSA-N	n.a.	n.a.	1201529	150.1	-2.45	2.938	2.878	1.0	0.0	17.07	1.0	3.0	InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1	KMRMUZKLFIEVAO-IUCAKERBSA-N	CC1(C)[C@H]2CC=C(C=O)[C@@H]1C2
NPC10559	violaxanthin	n.a.	n.a.	448438	600.42	-4.499	3.569	4.627	4.0	2.0	65.52	10.0	4.0	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1	SZCBXWMUOPQSOX-WVJDLNGLSA-N	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C
NPC105591	[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(8-Hydroxy-6-Methyl-9,10-Dioxoanthracen-1-Yl)Oxyoxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL109609	5315852	568.12	-4.363	0.968	2.907	13.0	7.0	220.51	6.0	5.0	InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26-,28-/m1/s1	KBGOIDOUXFNKHS-DPALUKPESA-N	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O
NPC105593	BJOHUNBAORBLAE-FDJGFYDPSA-N	n.a.	n.a.	n.a.	1073.42	-7.822	3.253	7.722	8.0	2.0	93.28	3.0	6.0	InChI=1S/C43H53NO16/c1-18(45)16-43(53)17-29(34-23(36(43)42(52)54-7)13-24-35(39(34)51)38(50)33-22(37(24)49)9-8-10-27(33)47)58-31-14-25(44(5)6)40(20(3)56-31)60-32-15-28(48)41(21(4)57-32)59-30-12-11-26(46)19(2)55-30/h8-10,13,19-21,25,28-32,36,40-41,47-48,51,53H,11-12,14-17H2,1-7H3/t19-,20-,21+,25-,28-,29-,30+,31-,32-,36+,40-,41+,43-/m1/s1	BJOHUNBAORBLAE-FDJGFYDPSA-N	CC(=O)C[C@]1(C[C@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O[C@@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@@H]1C[C@H]([C@H]([C@H](C)O1)O[C@H]1CCC(=O)[C@@H](C)O1)O)N(C)C)O
NPC105598	GNAKQPCICCWJIB-UHFFFAOYSA-N	n.a.	n.a.	56840488	394.14	-3.151	3.609	5.791	6.0	2.0	89.13	0.0	5.0	InChI=1S/C23H22O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h5,7,9-10,24-25H,6,8H2,1-4H3	GNAKQPCICCWJIB-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc3c(c2O)c(=O)c2c4CCC(C)(C)Oc4c(cc2o3)O)O1
NPC105609	HBUCXSOGVZJQHH-HMODPNIESA-N	n.a.	n.a.	n.a.	644.17	-5.239	1.219	1.245	15.0	5.0	201.29	8.0	7.0	InChI=1S/C31H32O15/c1-38-19-6-14-15(7-20(19)39-2)26(16-8-40-28(36)23(16)22(14)13-3-4-18-21(5-13)44-12-43-18)45-30-27(31(37,10-32)11-42-30)46-29-25(35)24(34)17(33)9-41-29/h3-7,17,24-25,27,29-30,32-35,37H,8-12H2,1-2H3/t17-,24+,25+,27-,29-,30-,31+/m0/s1	HBUCXSOGVZJQHH-HMODPNIESA-N	COc1cc2c(cc1OC)c(c1COC(=O)c1c2c1ccc2c(c1)OCO2)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O[C@H]1[C@@H]([C@@H]([C@H](CO1)O)O)O
NPC105610	DTOUWTJYUCZJQD-PBFVCFKESA-N	n.a.	n.a.	45358127	624.21	-2.045	-0.091	0.948	15.0	9.0	245.29	11.0	4.0	InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20?,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1	DTOUWTJYUCZJQD-PBFVCFKESA-N	C[C@@H]1[C@@H]([C@H]([C@H]([C@H](OCC2[C@@H]([C@@H]([C@H]([C@H](OCCc3ccc(c(c3)O)O)O2)O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)O
NPC105611	AROFVSZVAKNDAP-LFYBBSHMSA-N	n.a.	n.a.	6505036	316.13	-4.026	3.411	3.755	5.0	2.0	72.06	6.0	2.0	InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3/b12-5+	AROFVSZVAKNDAP-LFYBBSHMSA-N	C/C(=C\CCc1ccoc1)/CC1=CC(=O)C(=C(C1=O)OC)OC
NPC105620	XNPQRYUNKPQOPF-UHFFFAOYSA-N	n.a.	n.a.	11163864	348.14	-3.911	3.568	4.5	4.0	3.0	69.92	3.0	4.0	InChI=1S/C22H20O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3	XNPQRYUNKPQOPF-UHFFFAOYSA-N	COc1cc(c(Cc2ccc(cc2)O)c2CCc3cc(ccc3-c12)O)O
NPC105626	VYUQPLFRNDQDHW-BTRLNGJCSA-N	n.a.	n.a.	638872	237.14	-1.025	1.336	1.056	4.0	1.0	49.77	4.0	2.0	InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/p+1/b9-3-/t11-,12-/m1/s1	VYUQPLFRNDQDHW-BTRLNGJCSA-N	C/C=C(/C)\C(=O)OCC1=CC[NH+]2CC[C@H]([C@@H]12)O
NPC105628	CEEKQDNVMHWRJZ-ZGYPGPFKSA-N	n.a.	n.a.	3005473	304.13	-3.688	2.756	2.152	5.0	1.0	72.83	2.0	4.0	InChI=1S/C17H20O5/c1-7-10-5-11(10)16(4)6-17(20)13(8(2)15(19)22-17)14(12(7)16)21-9(3)18/h10-12,14,20H,1,5-6H2,2-4H3/t10-,11-,12-,14-,16+,17+/m1/s1	CEEKQDNVMHWRJZ-ZGYPGPFKSA-N	C=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(C(=C(C)C(=O)O3)[C@@H]([C@@H]12)OC(=O)C)O
NPC105636	UEXBVTCXVKSQTD-BWGSVHJFSA-N	n.a.	n.a.	5315322	468.25	-4.566	2.592	2.637	6.0	1.0	93.2	2.0	6.0	InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16?,17?,18?,19?,22?,23?,24?,26+,27-,28?/m0/s1	UEXBVTCXVKSQTD-BWGSVHJFSA-N	CC1=C(C)C(=O)OC(C1)[C@@H](C)C1CCC2C3C(CC(=O)[C@]12C)[C@@]1(C)C(=O)C=CCC1(C1C3O1)O
NPC105638	VZEPVAAWZDUQLP-FYHSANBVSA-N	n.a.	n.a.	9986398	622.48	-5.491	5.12	9.117	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32-,33+,34-,35+,36+/m0/s1	VZEPVAAWZDUQLP-FYHSANBVSA-N	CCCCCCCCCC[C@@H]([C@H]1CC[C@H]([C@@H](CC[C@@H]([C@@H]2CC[C@@H](CCCCCCCCCC3=C[C@H](C)OC3=O)O2)O)O)O1)O
NPC105648	Lecanoric Acid	4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid	CHEMBL1451874	99613	318.07	-3.08	2.207	3.825	7.0	4.0	124.29	4.0	2.0	InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)	HEMSJKZDHNSSEW-UHFFFAOYSA-N	Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
NPC10565	OXEZOWCIRUNPIN-UHFFFAOYSA-N	n.a.	n.a.	5317228	396.2	-4.556	2.734	2.281	6.0	0.0	59.08	4.0	7.0	InChI=1S/C23H23NO5/c1-5-27-23-20-14(8-9-17(25-3)22(20)26-4)15-7-6-13-10-18-19(29-12-28-18)11-16(13)21(15)24(23)2/h6-11,23H,5,12H2,1-4H3	OXEZOWCIRUNPIN-UHFFFAOYSA-N	CCOC1c2c(-c3ccc4cc5c(cc4c3N1C)OCO5)ccc(c2OC)OC
NPC105662	OXAKXFRIIVUHQU-HGIJMEPGSA-N	n.a.	n.a.	n.a.	748.43	-3.995	4.433	4.923	11.0	2.0	127.23	11.0	7.0	InChI=1S/C43H60N2O9/c1-21-17-44(5)19-29-23(3)32(15-27(21)29)53-42(48)39-37(25-10-11-31(46)34(12-25)50-7)40(38(39)26-13-35(51-8)41(47)36(14-26)52-9)43(49)54-33-16-28-22(2)18-45(6)20-30(28)24(33)4/h10-14,21-24,27-30,32-33,37-40,46-47H,15-20H2,1-9H3/t21-,22-,23-,24-,27-,28-,29-,30-,32+,33+,37-,38-,39+,40+/m0/s1	OXAKXFRIIVUHQU-HGIJMEPGSA-N	C[C@H]1CN(C)C[C@H]2[C@H](C)[C@@H](C[C@@H]12)OC(=O)[C@@H]1[C@H](c2ccc(c(c2)OC)O)[C@H]([C@H]1c1cc(c(c(c1)OC)O)OC)C(=O)O[C@@H]1C[C@H]2[C@@H](C)CN(C)C[C@H]2[C@@H]1C
NPC105665	QPTHNVGZXBEQOJ-JTQLQIEISA-N	n.a.	n.a.	42077474	176.12	-3.07	2.818	2.79	1.0	0.0	17.07	3.0	1.0	InChI=1S/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3/t10-/m0/s1	QPTHNVGZXBEQOJ-JTQLQIEISA-N	Cc1ccc(cc1)[C@@H](C)CC(=O)C
NPC10568	MQTLCYHUTVTHFO-VFZPANTDSA-N	n.a.	n.a.	6324886	275.1	-0.619	-1.533	-1.441	8.0	5.0	143.4	5.0	1.0	InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8+,9+,10-,11-/m1/s1	MQTLCYHUTVTHFO-VFZPANTDSA-N	C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
NPC105688	IJUSRCSEEQJAIC-RGCNUXDKSA-N	n.a.	n.a.	11636139	682.63	-8.146	6.965	12.797	3.0	1.0	46.53	21.0	4.0	InChI=1S/C46H82O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41(47)49-40-30-32-43(6)36-28-33-45(8)39(46(9,48)31-23-24-35(2)3)29-34-44(45,7)37(36)26-27-38(43)42(40,4)5/h36-40,48H,2,10-34H2,1,3-9H3/t36-,37+,38-,39-,40-,43+,44-,45+,46+/m0/s1	IJUSRCSEEQJAIC-RGCNUXDKSA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C)[C@@](C)(CCCC(=C)C)O
NPC105689	FQMZVFJYMPNUCT-UHFFFAOYSA-N	n.a.	n.a.	7779	182.13	-3.061	3.155	4.223	2.0	0.0	26.3	6.0	0.0	InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3	FQMZVFJYMPNUCT-UHFFFAOYSA-N	CC(=CCCC(=CCOC=O)C)C
NPC105691	QJRNEHJGTLWRJJ-CYLSZLGPSA-N	n.a.	n.a.	n.a.	353.24	-4.415	3.34	3.51	3.0	3.0	56.25	0.0	5.0	InChI=1S/C23H31NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,18,24-26H,9-13H2,1-4H3/t14-,18+,21-,22-,23+/m1/s1	QJRNEHJGTLWRJJ-CYLSZLGPSA-N	CC1(C)[C@H](CC[C@]2(C)[C@]3(C)[C@H](CC[C@]12O)Cc1c2ccccc2[nH]c31)O
NPC105701	XRHYCUATGCTOOP-FROQITRMSA-N	n.a.	n.a.	n.a.	254.15	-2.43	2.831	2.801	4.0	0.0	52.6	8.0	0.0	InChI=1S/C14H22O4/c1-7-14(5,6)13(18-12(4)16)8-10(2)9-17-11(3)15/h7-8,13H,1,9H2,2-6H3/b10-8+/t13-/m0/s1	XRHYCUATGCTOOP-FROQITRMSA-N	C=CC(C)(C)[C@H](/C=C(\C)/COC(=O)C)OC(=O)C
NPC105707	BBGCHTRTEYZACR-XITXLXHCSA-N	n.a.	n.a.	101667552	545.25	-2.451	0.779	0.372	13.0	7.0	198.95	19.0	2.0	InChI=1S/C26H35N5O8/c1-4-17(26(38)39-3)28-21(34)13-19(16-9-6-5-7-10-16)29-24(36)20(14-32)30-25(37)22(15(2)33)31-23(35)18-11-8-12-27-18/h5-12,15,17,19-20,22,27,32-33H,4,13-14H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/t15-,17-,19?,20-,22-/m0/s1	BBGCHTRTEYZACR-XITXLXHCSA-N	CC[C@@H](C(=O)OC)N=C(CC(c1ccccc1)N=C([C@H](CO)N=C([C@H]([C@H](C)O)NC(=O)c1ccc[nH]1)O)O)O
NPC105708	CXQRNYIKPJXYLU-AFRAPRFESA-N	n.a.	n.a.	11094706	376.26	-2.777	4.421	6.244	4.0	2.0	66.76	15.0	1.0	InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m0/s1	CXQRNYIKPJXYLU-AFRAPRFESA-N	C/C=C/[C@@H]1CCC[C@H](C)N1
NPC10571	GIHNTRQPEMKFKO-RTTFEGKLSA-N	n.a.	n.a.	5372142	218.17	-4.381	3.559	3.592	1.0	0.0	17.07	0.0	1.0	InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-	GIHNTRQPEMKFKO-RTTFEGKLSA-N	C/C/1=C/CC(C)(C)/C=C/C(=O)/C(=C\CC1)/C
NPC105718	Hircinol	4-methoxy-9,10-dihydrophenanthrene-2,5-diol	CHEMBL475652	442705	242.09	-3.92	3.223	3.314	3.0	2.0	49.69	1.0	3.0	InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3	UZIPEBBTICXJHN-UHFFFAOYSA-N	COc1cc(cc2CCc3cccc(c3-c12)O)O
NPC105719	PTGOUHPHIRZGKO-GXDHUFHOSA-N	n.a.	n.a.	12967204	415.2	-3.655	3.137	3.287	7.0	2.0	94.18	9.0	3.0	InChI=1S/C23H29NO6/c1-14(6-9-18(25)23(2,3)26)10-12-29-17-8-7-15-19(21(17)28-5)24-22-16(11-13-30-22)20(15)27-4/h7-8,10-11,13,18,25-26H,6,9,12H2,1-5H3/b14-10+	PTGOUHPHIRZGKO-GXDHUFHOSA-N	C/C(=C\COc1ccc2c(c1OC)nc1c(cco1)c2OC)/CCC(C(C)(C)O)O
NPC105725	3Beta,5Alpha,7Beta,8Alpha,15Beta-Pentaacetoxyjatropha-6(17),11E-Dien-9,14-Dione	[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate	CHEMBL473031	10940956	592.25	-4.067	1.946	2.175	12.0	0.0	165.64	10.0	2.0	InChI=1S/C30H40O12/c1-14-11-12-29(9,10)28(37)26(41-20(7)34)25(40-19(6)33)16(3)24(39-18(5)32)22-23(38-17(4)31)15(2)13-30(22,27(14)36)42-21(8)35/h11-12,14-15,22-26H,3,13H2,1-2,4-10H3/b12-11+/t14-,15-,22+,23-,24-,25-,26+,30+/m0/s1	UPTNFUQUSAAOHY-XCAXMEGUSA-N	CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)C(=O)[C@H](/C=C/C(C(=O)[C@@H]1OC(=O)C)(C)C)C)C
NPC105727	4-[2-(3,5-Dihydroxyphenyl)Ethenyl]Benzene-1,2-Diol	4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol	CHEMBL1972346	4813	244.07	-2.099	3.103	2.683	4.0	4.0	80.92	2.0	2.0	InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H	CDRPUGZCRXZLFL-UHFFFAOYSA-N	Oc1cc(C=Cc2ccc(c(c2)O)O)cc(c1)O
NPC105730	PAKNXXANXAHILQ-JJODJBOCSA-N	n.a.	n.a.	n.a.	528.27	-4.378	3.73	4.722	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H40O8/c1-15-24(32)26(35-4)25(33)28(36-15)37-17-9-11-29(2)16(13-17)5-6-18-20-7-8-21(19-14-23(31)38-27(19)34)30(20,3)12-10-22(18)29/h7-8,14-17,24-28,32-34H,5-6,9-13H2,1-4H3/t15-,16-,17+,24+,25-,26+,27-,28+,29+,30+/m1/s1	PAKNXXANXAHILQ-JJODJBOCSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CCC3=C2CC[C@@]2(C)C3=CC=C2C2=CC(=O)O[C@H]2O)C1)O)OC)O
NPC105749	WZTQDHIHDRTWFQ-MNHALERFSA-N	n.a.	n.a.	14409177	726.27	-2.828	-0.504	-0.035	17.0	7.0	265.27	9.0	6.0	InChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3/t21-,22+,25-,26+	WZTQDHIHDRTWFQ-MNHALERFSA-N	CC(=O)[C@H]1[C@@H](C(=O)C)[C@H](c2c(ccc3ccc(=O)oc23)OC)[C@@H]1c1c(ccc2ccc(=O)oc12)OC
NPC105751	MGLPJLQSMVLSIC-UQFIOENKSA-N	n.a.	n.a.	n.a.	956.5	-3.693	0.822	1.476	19.0	11.0	312.05	9.0	8.0	InChI=1S/C48H76O19/c1-20-29(53)31(55)34(58)40(63-20)66-37-24(18-49)64-39(36(60)33(37)57)62-19-25-30(54)32(56)35(59)41(65-25)67-42(61)48-14-13-46(7)21(22(48)16-43(2,3)28(52)17-48)15-23(50)38-45(6)11-10-27(51)44(4,5)26(45)9-12-47(38,46)8/h15,20,22-27,29-41,49-51,53-60H,9-14,16-19H2,1-8H3/t20-,22+,23-,24-,25-,26-,27+,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,45+,46-,47-,48+/m0/s1	MGLPJLQSMVLSIC-UQFIOENKSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@H](CO)O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)[C@]12CC[C@@]3(C)C(=C[C@@H]([C@H]4[C@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@]34C)O)O)[C@H]2CC(C)(C)C(=O)C1)O)O)O)O)O)O
NPC10576	Psoromic Acid	10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid	CHEMBL176570	23725	358.07	-3.747	1.68	4.015	8.0	2.0	119.36	3.0	3.0	InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)/p-1	FUCWJKJZOHOLEO-UHFFFAOYSA-N	Cc1cc(c(C=O)c2c1C(=O)Oc1c(C)c(cc(c1O2)C(=O)O)OC)[O-]
NPC105769	WVPARSYXLBZOEY-AVXPLTBXSA-N	n.a.	n.a.	10417305	700.26	-2.988	-0.431	-0.218	17.0	7.0	265.27	9.0	6.0	InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,30-,31+,32+/m0/s1	WVPARSYXLBZOEY-AVXPLTBXSA-N	C[C@H]1[C@@H]2C[C@@H]3[C@]45CO[C@]([C@@H]5[C@H](C(=O)O3)OC(=O)CC(C)(C)O)([C@H]([C@@H]([C@@H]4[C@@]2(C)C=C(C1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC
NPC105772	OVFDXRVXQRNNCT-UHFFFAOYSA-N	n.a.	n.a.	15289454	314.08	-3.979	2.759	3.604	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-12(19)8-14(22-2)16(20)17(15)23-13/h3-8,19-20H,1-2H3	OVFDXRVXQRNNCT-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)O)OC)O
NPC105780	(Z)-Ascaridole	(1R,4R)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene	CHEMBL2286985	12308625	168.12	-3.482	1.628	2.153	2.0	0.0	18.46	1.0	3.0	InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1	MGYMHQJELJYRQS-VHSXEESVSA-N	CC(C)[C@@]12C=C[C@@](C)(CC1)OO2
NPC105784	MPUFGOPEVKRAGE-GHXNOFRVSA-N	n.a.	n.a.	5315862	218.09	-3.143	2.703	3.118	3.0	1.0	46.53	2.0	2.0	InChI=1S/C13H14O3/c1-2-3-7-12-13-9(11(15)8-16-12)5-4-6-10(13)14/h4-7,14H,2-3,8H2,1H3/b12-7-	MPUFGOPEVKRAGE-GHXNOFRVSA-N	CCC/C=C\1/c2c(cccc2O)C(=O)CO1
NPC105799	FAEBOFBIIQJVBA-MDKFKTLQSA-N	n.a.	n.a.	n.a.	1890.18	-0.557	0.605	2.759	53.0	28.0	883.43	21.0	15.0	InChI=1S/C82H58O53/c83-28-1-18(2-29(84)49(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)50(98)31(86)4-19)65(129-71(111)20-5-32(87)51(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)52(100)35(90)8-21)132-78(118)27-13-39(94)55(103)60(108)61(27)124-41-14-25-46(59(107)57(41)105)45-23(11-38(93)54(102)58(45)106)75(115)130-66-63-43(17-123-74(25)114)126-80(134-73(113)22-9-36(91)53(101)37(92)10-22)68(66)131-76(116)24-12-40(95)56(104)64-47(24)48-26(77(117)128-63)15-44(96)81(119,120)82(48,121)135-64/h1-15,42-43,48,62-63,65-68,79-80,83-95,97-108,119-121H,16-17H2/t42-,43-,48+,62-,63-,65+,66+,67-,68-,79+,80+,82-/m1/s1	FAEBOFBIIQJVBA-MDKFKTLQSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1cc2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H]4[C@@H](COC2=O)O[C@H]([C@@H]3OC(=O)c2cc(c(c3c2[C@@H]2C(=CC(=O)C([C@]2(O)O3)(O)O)C(=O)O4)O)O)OC(=O)c2cc(c(c(c2)O)O)O)c(c1O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC105800	Porsapogenin 6	n.a.	CHEMBL502505	21604180	910.49	-3.807	3.256	3.553	17.0	9.0	263.75	7.0	9.0	InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H2,1-8H3/t20-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1	PWWQCRWKPLOXBO-ORCREAPCSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H]6C[C@@]5([C@@H](C[C@@]43C)O)C(=O)O6)C2(C)C)O)O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
NPC105805	JMALHOZLBNCFFO-GPVVNOSQSA-N	n.a.	n.a.	100998067	754.23	-3.244	-0.069	0.474	19.0	10.0	297.12	9.0	6.0	InChI=1S/C34H42O19/c1-11-20(36)24(40)27(43)33(49-11)53-31-21(37)12(2)48-32(29(31)45)47-10-18-22(38)25(41)28(44)34(52-18)50-14-6-4-13(5-7-14)30-26(42)23(39)19-16(35)8-15(46-3)9-17(19)51-30/h4-9,11-12,18,20-22,24-25,27-29,31-38,40-45H,10H2,1-3H3/t11-,12-,18+,20-,21-,22-,24+,25-,27+,28+,29+,31+,32+,33-,34+/m0/s1	JMALHOZLBNCFFO-GPVVNOSQSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](C)O[C@H]([C@@H]1O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](Oc2ccc(cc2)c2c(c(=O)c3c(cc(cc3o2)OC)O)O)O1)O)O)O)O)O)O)O
NPC105817	RBRPTFMVULVGIC-CUOATXAZSA-N	n.a.	n.a.	n.a.	1262.63	-3.243	1.489	2.274	27.0	14.0	418.89	16.0	10.0	InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/t9-,13+,14+/m0/s1	RBRPTFMVULVGIC-CUOATXAZSA-N	C[C@H]1C[C@@H]2[C@H](CC=C1C=CC(=O)C)C(=C)C(=O)O2
NPC10582	ODFVSDJLTCHLCV-SOKVYYICSA-N	n.a.	n.a.	10389067	450.2	-3.53	3.463	5.681	6.0	4.0	107.22	4.0	4.0	InChI=1S/C27H30O6/c1-14(2)18-10-15-7-9-21-26(3,4)12-17(13-27(21,5)22(15)24(31)23(18)30)33-25(32)16-6-8-19(28)20(29)11-16/h6-11,14,17,28-29,31H,12-13H2,1-5H3/t17-,27-/m0/s1	ODFVSDJLTCHLCV-SOKVYYICSA-N	CC(C)C1=CC2=CC=C3C(C)(C)C[C@@H](C[C@]3(C)C2=C(C1=O)O)OC(=O)c1ccc(c(c1)O)O
NPC105821	WKWYNAMJWDRHBP-UHFFFAOYSA-N	n.a.	n.a.	96931	247.12	-3.397	3.373	2.948	4.0	1.0	47.56	5.0	2.0	InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)	WKWYNAMJWDRHBP-UHFFFAOYSA-N	CC(C)CN=C(C=Cc1ccc2c(c1)OCO2)O
NPC105826	CPCJBZABTUOGNM-GFCCVEGCSA-N	n.a.	n.a.	53477796	524.89	-2.778	2.056	2.702	5.0	4.0	92.78	5.0	2.0	InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m1/s1	CPCJBZABTUOGNM-GFCCVEGCSA-N	c1cc(c(cc1C[C@H](C(=O)O)N)I)Oc1ccc(c(c1)I)O
NPC105827	Methyl Gallate 3-O-Beta-D-Glucopyranoside	methyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate	CHEMBL520981	14425702	346.09	-1.278	-0.323	-0.485	10.0	6.0	166.14	5.0	2.0	InChI=1S/C14H18O10/c1-22-13(21)5-2-6(16)9(17)7(3-5)23-14-12(20)11(19)10(18)8(4-15)24-14/h2-3,8,10-12,14-20H,4H2,1H3/t8-,10-,11+,12-,14-/m1/s1	HVFHEQBFSAYLMY-RRZLQCMWSA-N	OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC10583	YVWKYRXFRKFEST-PNBKPRFVSA-N	n.a.	n.a.	101918067	598.23	-2.679	0.89	0.757	14.0	5.0	211.65	8.0	5.0	InChI=1S/C28H38O14/c1-12(30)38-17-8-16(40-25-23(34)22(33)21(32)19(10-29)41-25)15-4-6-28(36)26(35)42-18(14-5-7-37-11-14)9-27(28,3)20(15)24(17)39-13(2)31/h5,7,11,15-25,29,32-34,36H,4,6,8-10H2,1-3H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25-,27+,28-/m1/s1	YVWKYRXFRKFEST-PNBKPRFVSA-N	CC(=O)O[C@H]1C[C@H]([C@H]2CC[C@]3(C(=O)O[C@@H](C[C@@]3(C)[C@@H]2[C@H]1OC(=O)C)c1ccoc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC105839	UDQVZEIGELAKAO-QXDGOJGESA-N	n.a.	n.a.	101497745	480.16	-2.027	0.259	-0.062	11.0	8.0	189.53	5.0	4.0	InChI=1S/C23H28O11/c24-9-18-19(29)20(30)21(31)22(34-18)33-13-5-6-23(32-10-13,11-1-3-14(25)16(27)7-11)12-2-4-15(26)17(28)8-12/h1-4,7-8,13,18-22,24-31H,5-6,9-10H2/t13-,18-,19-,20+,21-,22-/m1/s1	UDQVZEIGELAKAO-QXDGOJGESA-N	c1cc(c(cc1C1(CC[C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c1ccc(c(c1)O)O)O)O
NPC105847	4,9-Dimethoxyphenanthrene-2,3,5-Triol	4,9-dimethoxyphenanthrene-2,3,5-triol	CHEMBL254807	24762428	286.08	-3.957	2.919	3.298	5.0	3.0	79.15	2.0	3.0	InChI=1S/C16H14O5/c1-20-12-7-8-6-11(18)15(19)16(21-2)13(8)14-9(12)4-3-5-10(14)17/h3-7,17-19H,1-2H3	GSABLXRGQAKZDS-UHFFFAOYSA-N	COc1cc2cc(c(c(c2c2c1cccc2O)OC)O)O
NPC10585	CSMMFGCGBLZIJE-BQYQJAHWSA-N	n.a.	n.a.	5315406	154.14	-2.473	3.005	2.851	1.0	1.0	20.23	3.0	0.0	InChI=1S/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3/b8-7+	CSMMFGCGBLZIJE-BQYQJAHWSA-N	C=CC(C)(C)/C=C/C(C)(C)O
NPC105852	BZDJRFQEKCACRF-KOTGUFOOSA-N	n.a.	n.a.	n.a.	247.16	-2.336	0.863	2.026	3.0	2.0	49.33	8.0	0.0	InChI=1S/C15H21NO2/c1-4-5-6-7-9-14(17)10-8-11-15(18)16-12-13(2)3/h1,8,11,13-14,17H,7,9-10,12H2,2-3H3,(H,16,18)/b11-8-/t14-/m1/s1	BZDJRFQEKCACRF-KOTGUFOOSA-N	C#CC#CCC[C@H](C/C=C\C(=NCC(C)C)O)O
NPC105857	ZPLDHICCJOHBSS-WCODUNAQSA-N	n.a.	n.a.	641586	568.43	-5.581	4.577	6.02	2.0	1.0	37.3	11.0	2.0	InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-24-36-34(5)28-35(41)29-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)23-25-37(42)40(10)27-15-26-39(40,8)9/h11-14,16-25,35,41H,15,26-29H2,1-10H3/b12-11+,18-13+,19-14+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t35-,40+/m1/s1	ZPLDHICCJOHBSS-WCODUNAQSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O
NPC105859	BGBWTEGJEXNBFH-RJRTVKOJSA-N	n.a.	n.a.	102271938	1048.51	-2.518	0.281	0.274	23.0	13.0	355.29	11.0	10.0	InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(23-78-27(3)63)84-50(47(76)43(48)72)80-22-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(4,5)20-29(61)28-10-11-34-57(6)14-13-35(58(7,24-62)33(57)12-15-60(34,9)59(28,8)17-19-61)85-54-49(38(67)30(64)21-79-54)87-52-45(74)41(70)37(66)26(2)82-52/h20,25-26,28,30-54,62,64-76H,10-19,21-24H2,1-9H3/t25-,26-,28+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58-,59+,60+,61-/m0/s1	BGBWTEGJEXNBFH-RJRTVKOJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C=C2[C@H]2CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)O)O)O
NPC105863	OBZDCHOMDAAKTD-WYVBECSISA-N	n.a.	n.a.	11733114	452.26	-4.207	2.435	3.622	5.0	3.0	94.83	0.0	5.0	InChI=1S/C28H36O5/c1-14-11-20-26(4,24(33)22(14)31)13-21(30)28(6)19-8-7-16-15(2)23(32)18(29)12-17(16)25(19,3)9-10-27(20,28)5/h8,12,14,20,24,29,32-33H,7,9-11,13H2,1-6H3/t14-,20-,24-,25+,26-,27+,28+/m1/s1	OBZDCHOMDAAKTD-WYVBECSISA-N	C[C@@H]1C[C@@H]2[C@@](C)(CC(=O)[C@]3(C)C4=CCc5c(C)c(c(cc5[C@]4(C)CC[C@@]23C)O)O)[C@@H](C1=O)O
NPC105870	OEGIGAPIFHYJOL-DLBZAZTESA-N	n.a.	n.a.	n.a.	152.12	-2.211	3.226	2.755	1.0	0.0	17.07	0.0	3.0	InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3/t16-,17+/m0/s1	OEGIGAPIFHYJOL-DLBZAZTESA-N	CCCCC[C@@H](C[C@@H](CCc1ccc(c(c1)OC)O)OC(=O)C)O
NPC105874	BXFDSXRULGPMLO-PEDNJZHTSA-N	n.a.	n.a.	101720829	686.24	-1.863	-0.393	-0.129	17.0	8.0	260.59	14.0	4.0	InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)13-44-29(16)48-31-25(39)23(37)22(36)19(11-32)45-31)10-21(35)47-27-20(12-33)46-30(26(40)24(27)38)43-9-8-14-4-6-15(34)7-5-14/h3-7,13,17,19-20,22-27,29-34,36-40H,8-12H2,1-2H3/b16-3+/t17-,19+,20+,22+,23-,24+,25+,26+,27+,29-,30+,31-/m0/s1	BXFDSXRULGPMLO-PEDNJZHTSA-N	C/C=C/1\[C@H](CC(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)OCCc2ccc(cc2)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC10588	Cardol 8'z,11'z,14'-Triene	5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol	CHEMBL459603	13259919	314.22	-3.095	4.22	4.529	2.0	2.0	40.46	12.0	1.0	InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-	OOXBEOHCOCMKAC-UTOQUPLUSA-N	C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(c1)O
NPC105881	ZMJBYMUCKBYSCP-BBIVZNJYSA-N	n.a.	n.a.	13037289	208.02	-0.76	-0.754	-1.409	8.0	5.0	152.36	5.0	0.0	InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m0/s1	ZMJBYMUCKBYSCP-BBIVZNJYSA-N	C(C(=O)O)[C@@]([C@H](C(=O)O)O)(C(=O)O)O
NPC105888	JNYTXKVQDFVROJ-HCKVZZMMSA-N	n.a.	n.a.	102305890	236.18	-3.917	3.441	2.77	2.0	0.0	34.14	3.0	2.0	InChI=1S/C15H24O2/c1-10-5-6-12-9-13(17)15(10,14(12,3)4)8-7-11(2)16/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m1/s1	JNYTXKVQDFVROJ-HCKVZZMMSA-N	C[C@@H]1CC[C@@H]2CC(=O)[C@@]1(CCC(=O)C)C2(C)C
NPC105895	Microfokienoxane C	n.a.	CHEMBL463794	44559115	472.36	-4.739	4.321	4.736	4.0	2.0	66.76	1.0	6.0	InChI=1S/C30H48O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-22,24,31-32H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,24-,25+,26+,27-,28+,29-,30+/m1/s1	PTIQAACUMWJTON-YIZGAZDMSA-N	C[C@@H]1CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(CC[C@@H]([C@@]6(C)CO)O)[C@H]5CC(=O)[C@@]4([C@@H]3[C@H]1C)OC2
NPC105904	QUOZWMJFTQUXON-HHHGZCDHSA-N	n.a.	n.a.	10336601	328.12	-1.226	-0.313	-0.418	8.0	4.0	125.68	5.0	2.0	InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15?/m1/s1	QUOZWMJFTQUXON-HHHGZCDHSA-N	CC(=O)c1ccc(c(c1)OC)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC105913	ZTHRLKADVCQFRL-QNEAAJQJSA-N	n.a.	n.a.	11968593	238.19	-3.09	2.66	2.703	2.0	2.0	40.46	0.0	3.0	InChI=1S/C21H22O10/c1-30-20-10(24)3-2-8-13(21-19(29)18(28)16(26)12(6-22)31-21)9-4-7(23)5-11(25)14(9)17(27)15(8)20/h2-5,12-13,16,18-19,21-26,28-29H,6H2,1H3/t12-,13?,16-,18+,19-,21+/m1/s1	ZTHRLKADVCQFRL-QNEAAJQJSA-N	COc1c(ccc2C(c3cc(cc(c3C(=O)c12)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC105915	YCHNAJLCEKPFHB-GWTDSMLYSA-N	n.a.	n.a.	16219429	283.09	-1.292	-1.913	-2.228	10.0	6.0	160.24	2.0	3.0	InChI=1S/C10H13N5O5.H2O/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1H2/t3-,5-,6-,9-;/m1./s1	YCHNAJLCEKPFHB-GWTDSMLYSA-N	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O.O
NPC105925	Batatasin V	2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol	CHEMBL3747112	12888722	288.14	-3.445	3.339	3.097	4.0	1.0	47.92	6.0	2.0	InChI=1S/C17H20O4/c1-19-15-10-12(11-16(20-2)17(15)21-3)8-9-13-6-4-5-7-14(13)18/h4-7,10-11,18H,8-9H2,1-3H3	CCENYSCLQOJNIC-UHFFFAOYSA-N	COc1cc(CCc2ccccc2O)cc(c1OC)OC
NPC105926	Bruceantinol	n.a.	CHEMBL450145	44584511	606.23	-4.09	0.589	1.364	13.0	2.0	189.03	8.0	5.0	InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30+/m0/s1	SREUSBYRKOPNJK-UPVZWEQISA-N	COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
NPC105927	LSXWHXRWALCZSK-WSXHEACLSA-N	n.a.	n.a.	n.a.	289.09	-0.896	-0.579	-2.014	10.0	8.0	170.02	0.0	5.0	InChI=1S/C10H15N3O7/c11-8-12-6(16)1-3-2(14)4-5(15)9(1,13-8)7(17)10(18,19-3)20-4/h1-7,14-18H,(H3,11,12,13)/t1-,2+,3-,4-,5-,6-,7+,9-,10+/m1/s1	LSXWHXRWALCZSK-WSXHEACLSA-N	[C@@H]12[C@@H]3[C@@H]([C@@H]4[C@H]([C@]2([C@@H]([C@](O)(O3)O4)O)NC(=N)N[C@@H]1O)O)O
NPC105933	IGGWKHQYMAJOHK-HHUCQEJWSA-N	n.a.	n.a.	6432025	290.26	-5.858	4.466	5.588	1.0	0.0	9.23	1.0	3.0	InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1	IGGWKHQYMAJOHK-HHUCQEJWSA-N	C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
NPC105934	MHVJRKBZMUDEEV-FLFBIERCSA-N	n.a.	n.a.	35755664	302.22	-4.744	3.623	4.272	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19+,20+/m0/s1	MHVJRKBZMUDEEV-FLFBIERCSA-N	C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-]
NPC105941	UJCNECGQPDWBSU-ROUUACIJSA-N	n.a.	n.a.	n.a.	594.16	-4.035	0.089	0.318	15.0	8.0	238.2	7.0	5.0	InChI=1S/C30H34O7/c1-17-13-20-15-22(32-3)26(34-5)28(36-7)24(20)25-21(14-18(17)2)16-23(33-4)27(35-6)29(25)37-30(31)19-11-9-8-10-12-19/h8-12,15-18H,13-14H2,1-7H3/t17-,18-/m0/s1	UJCNECGQPDWBSU-ROUUACIJSA-N	C[C@H]1Cc2cc(c(c(c2-c2c(C[C@@H]1C)cc(c(c2OC(=O)c1ccccc1)OC)OC)OC)OC)OC
NPC105942	3Beta-E-Feruloylbetulinic Acid	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid	CHEMBL451046	636595	632.41	-5.257	5.951	7.594	6.0	2.0	93.06	7.0	6.0	InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27+,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1	UXUVZTGGSMRNDQ-YMUSRRSASA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C/c3ccc(c(c3)OC)O)[C@@H]12)C(=O)O
NPC105965	DNDBWPONLLYRKA-VXNCWWDNSA-N	n.a.	n.a.	101995261	350.21	-2.475	2.261	1.79	5.0	3.0	90.9	6.0	3.0	InChI=1S/C20H30O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,11,15-17,22-23H,2-6,8-10,12-13H2,1H3/t15-,16-,17+,19+/m1/s1	DNDBWPONLLYRKA-VXNCWWDNSA-N	C[C@]12CCCC(CO)(CO)[C@H]2CC[C@H](C=O)[C@H]1CCC1=CCOC1=O
NPC105977	UCNLOHGFINIBHN-CZQHFRLZSA-N	n.a.	n.a.	46849866	1076.58	-2.919	1.384	2.172	22.0	13.0	353.9	15.0	8.0	InChI=1S/C53H88O22/c1-23(2)10-9-14-53(67,22-69-45-40(64)38(62)35(59)28(19-54)71-45)25-11-16-52(8)33(25)26(56)18-31-50(6)15-13-32(49(4,5)30(50)12-17-51(31,52)7)73-48-44(75-46-41(65)37(61)34(58)24(3)70-46)43(27(57)21-68-48)74-47-42(66)39(63)36(60)29(20-55)72-47/h10,24-25,27-48,54-55,57-67H,9,11-22H2,1-8H3/t24-,25-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,50-,51+,52+,53+/m0/s1	UCNLOHGFINIBHN-CZQHFRLZSA-N	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)([C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC105984	KMKUKYQGOPARRG-YHYXMXQVSA-N	n.a.	n.a.	102465417	300.17	-4.045	3.216	4.009	3.0	0.0	38.83	2.0	3.0	InChI=1S/C17H16O6/c1-10(9-18)5-7-22-17-15-12(6-8-21-15)14(20-2)11-3-4-13(19)23-16(11)17/h3-6,8,18H,7,9H2,1-2H3/b10-5-	KMKUKYQGOPARRG-YHYXMXQVSA-N	C/C(=C/COc1c2c(cco2)c(c2ccc(=O)oc12)OC)/CO
NPC105998	MCFIEVJXRKIFFW-NKQWPUQWSA-N	n.a.	n.a.	n.a.	476.14	-1.724	0.469	0.561	11.0	4.0	161.21	8.0	4.0	InChI=1S/C20H28O11S/c1-27-8-4-10(30-19-17(24)16(23)15(22)11(5-21)31-19)12-7(6-28-20(26)32-2)3-9-13(12)14(8)18(25)29-9/h3,8-17,19,21-24H,4-6H2,1-2H3/t8-,9-,10+,11+,12-,13-,14+,15+,16-,17+,19-/m0/s1	MCFIEVJXRKIFFW-NKQWPUQWSA-N	CO[C@H]1C[C@H]([C@@H]2C(=C[C@H]3[C@@H]2[C@@H]1C(=O)O3)COC(=O)SC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC1060	DLYKKFLQWHNOKY-PLWIOKFYSA-N	n.a.	n.a.	6325882	524.17	-1.129	-1.779	-2.156	15.0	9.0	240.75	7.0	5.0	InChI=1S/C21H32O15/c22-3-7-10(25)12(27)14(29)19(32-7)34-16-6-1-2-31-18(9(6)21(5-24)17(16)36-21)35-20-15(30)13(28)11(26)8(4-23)33-20/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16+,17?,18+,19+,20+,21?/m1/s1	DLYKKFLQWHNOKY-PLWIOKFYSA-N	C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C1C2(CO)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC106015	CWSITSYPUXRHCS-UHFFFAOYSA-N	n.a.	n.a.	85806015	274.12	-3.221	2.916	2.926	4.0	2.0	58.92	5.0	2.0	InChI=1S/C16H18O4/c1-19-13-10-12(14(17)15(18)16(13)20-2)9-8-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3	CWSITSYPUXRHCS-UHFFFAOYSA-N	COc1cc(CCc2ccccc2)c(c(c1OC)O)O
NPC10602	WTSUWKBKPMVEBO-QSYGJRHDSA-N	n.a.	n.a.	n.a.	454.31	-4.547	3.781	4.793	4.0	1.0	71.44	5.0	4.0	InChI=1S/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18-,19+,21-,22-,23+,28+,29-/m1/s1	WTSUWKBKPMVEBO-QSYGJRHDSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3)[C@@H](C)C(=O)O
NPC106020	GTPHHLBEAVQTMM-CLJLJLNGSA-N	n.a.	n.a.	21769542	602.24	-3.767	1.213	1.625	12.0	4.0	186.12	8.0	5.0	InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26-/m1/s1	GTPHHLBEAVQTMM-CLJLJLNGSA-N	CC(=O)Oc1cc(c2C[C@H]([C@@H](c3cc(c(c(c3)OC(=O)C)OC(=O)C)OC(=O)C)Oc2c1)OC(=O)C)OC(=O)C
NPC106021	UDKRLAJJSYRYRU-NIMBFUQJSA-N	n.a.	n.a.	3086504	318.22	-4.411	2.91	3.039	3.0	1.0	54.37	2.0	3.0	InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17+,19-,20-/m0/s1	UDKRLAJJSYRYRU-NIMBFUQJSA-N	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@@H]2CC=C(C[C@H]1O)C=O
NPC106025	1-(2-Methylpropanoyl)-Phloroglucinol-Glucopyranoside	1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one	CHEMBL456751	11566620	358.13	-1.447	0.042	-0.037	9.0	6.0	156.91	5.0	2.0	InChI=1S/C16H22O9/c1-6(2)12(20)11-8(19)3-7(18)4-9(11)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3/t10-,13-,14+,15-,16-/m1/s1	PSBKCHXAPMSDFN-LMXXTMHSSA-N	CC(C)C(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC106033	KBGKQZVCLWKUDQ-UHFFFAOYSA-N	n.a.	n.a.	15559460	448.1	-3.765	0.623	-0.125	11.0	7.0	190.28	4.0	4.0	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2	KBGKQZVCLWKUDQ-UHFFFAOYSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(cc2OC2C(C(C(C(CO)O2)O)O)O)O)o1)O)O
NPC106040	YXTOBXGODMEKLL-PDXUZGLRSA-N	n.a.	CHEMBL516549	11631337	332.2	-3.408	2.89	3.499	4.0	1.0	59.06	2.0	3.0	InChI=1S/C20H28O4/c1-13-7-8-17-20(4,24-17)11-9-14-15(6-5-10-19(2,3)22)18(21)23-12-16(13)14/h5-6,10,14,16-17,22H,1,7-9,11-12H2,2-4H3/b10-5+,15-6-/t14-,16+,17+,20+/m1/s1	YXTOBXGODMEKLL-PDXUZGLRSA-N	C=C1CC[C@H]2[C@](C)(CC[C@@H]3/C(=C/C=C/C(C)(C)O)/C(=O)OC[C@@H]13)O2
NPC106047	XCUPWTBYTPKFKR-WUXMJOGZSA-N	n.a.	n.a.	16082056	342.11	-4.456	3.043	2.691	6.0	1.0	74.22	4.0	3.0	InChI=1S/C19H18O6/c1-22-16-7-11(8-17(23-2)19(16)24-3)6-12-10-25-15-9-13(20)4-5-14(15)18(12)21/h4-9,20H,10H2,1-3H3/b12-6+	XCUPWTBYTPKFKR-WUXMJOGZSA-N	COc1cc(/C=C/2\COc3cc(ccc3C2=O)O)cc(c1OC)OC
NPC106054	Amylene Hydrate	2-methylbutan-2-ol	CHEMBL44658	6405	88.09	-0.103	0.911	0.842	1.0	1.0	20.23	1.0	0.0	InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3	MSXVEPNJUHWQHW-UHFFFAOYSA-N	CCC(C)(C)O
NPC106055	9,9-O-Di-(Z)-Feruloyl-(-)-Secoisolariciresinol	[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL451903	24898244	714.27	-4.409	4.603	5.658	12.0	4.0	170.44	19.0	4.0	InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9-,16-10-/t29-,30-/m0/s1	MOFDLYLEJWQRHD-AXAMTMCNSA-N	COc1cc(ccc1O)/C=C\C(=O)OC[C@H](Cc1ccc(c(c1)OC)O)[C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C\c1ccc(c(c1)OC)O
NPC106059	NPNDUIMQBJIGQS-IDFKWMMPSA-N	n.a.	n.a.	442987	493.3	-3.324	1.268	2.046	8.0	6.0	133.85	0.0	7.0	InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/p+1/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1	NPNDUIMQBJIGQS-IDFKWMMPSA-N	C[C@H]1CC[C@H]2[C@](C)([C@@H]3[C@@H](C[NH+]2C1)[C@@H]1C[C@@]24[C@@H](CC[C@H]5[C@]2(C)CC[C@@H]([C@@]5(O)O4)O)[C@@]1([C@H]([C@@H]3O)O)O)O
NPC10607	{28-O-Beta-D-Glucopyranosyloleanolic Acid 3-O-Beta-D-Glucopyranosyl(1->2)-[Beta-D-Galactopyranosyl(1->3)]-Beta-D-Glucuronopyranoside-6-O-Methyl Ester}	methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate	CHEMBL505078	16099400	1132.57	-3.065	1.955	2.076	24.0	13.0	380.2	14.0	9.0	InChI=1S/C55H88O24/c1-50(2)15-17-55(49(70)79-47-39(67)36(64)33(61)27(22-58)74-47)18-16-53(6)23(24(55)19-50)9-10-29-52(5)13-12-30(51(3,4)28(52)11-14-54(29,53)7)75-48-43(78-46-38(66)35(63)32(60)26(21-57)73-46)41(40(68)42(77-48)44(69)71-8)76-45-37(65)34(62)31(59)25(20-56)72-45/h9,24-43,45-48,56-68H,10-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,45-,46-,47-,48+,52-,53+,54+,55-/m0/s1	DQGMAYONHHBQRD-MYCAWPNHSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O3)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC106071	QITDIWRKOXBKAM-HAYKOXPVSA-N	n.a.	n.a.	n.a.	534.28	-3.45	1.614	2.331	9.0	5.0	149.82	4.0	6.0	InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17-,18-,19+,20+,21-,23-,24+,25+,26-,27+,28+,29-/m0/s1	QITDIWRKOXBKAM-HAYKOXPVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C=O)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)O)O
NPC106073	OWEGMIWEEQEYGQ-FJHBCLNTSA-N	n.a.	n.a.	10973188	504.17	-0.239	-3.768	-3.227	16.0	11.0	268.68	7.0	3.0	InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17-,18+/m1/s1	OWEGMIWEEQEYGQ-FJHBCLNTSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)O)O)O)O1)O)O)O)O
NPC106076	TUSIZTVSUSBSQI-USWWRNFRSA-N	n.a.	n.a.	40488241	196.15	-2.727	3.4	3.436	2.0	0.0	26.3	3.0	1.0	InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1	TUSIZTVSUSBSQI-USWWRNFRSA-N	C=C(C)[C@H]1CC[C@@H](C)[C@H](C1)OC(=O)C
NPC106078	NYWYTVLBFMICLI-SLBIIXIFSA-N	n.a.	CHEMBL253558	44445572	302.22	-4.156	2.979	3.032	2.0	1.0	37.3	1.0	4.0	InChI=1S/C20H30O2/c1-13-14-5-6-16-19(3)9-4-8-18(2,12-21)15(19)7-10-20(16,11-14)17(13)22/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16+,18-,19-,20-/m1/s1	NYWYTVLBFMICLI-SLBIIXIFSA-N	OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)C
NPC106083	MPYIPPPGBBPHFM-IZBFEWCLSA-N	n.a.	n.a.	16151489	1586.47	-3.08	4.151	13.273	21.0	19.0	402.83	12.0	20.0	InChI=1S/C98H74O21/c99-51-15-1-42(2-16-51)73-78(49-29-58(106)33-59(107)30-49)86-70(115)41-71(116)87-83(65-35-62(110)38-68(113)80(65)74(88(73)90(86)87)43-3-17-52(100)18-4-43)77(46-9-23-55(103)24-10-46)94-95(117)92-84(67-37-64(112)40-72-82(67)79(50-31-60(108)34-61(109)32-50)96(118-72)47-11-25-56(104)26-12-47)76(45-7-21-54(102)22-8-45)89-75(44-5-19-53(101)20-6-44)81-66(36-63(111)39-69(81)114)85-93(91(89)92)98(94)119-97(85)48-13-27-57(105)28-14-48/h1-41,73-79,83-85,88-89,96-97,99-117H/t73-,74+,75+,76+,77+,78-,79-,83+,84+,85+,88+,89-,96+,97-/m1/s1	MPYIPPPGBBPHFM-IZBFEWCLSA-N	c1cc(ccc1[C@@H]1[C@@H](c2cc(cc(c2)O)O)c2c(cc(c3[C@@H](c4cc(cc(c4[C@H](c4ccc(cc4)O)[C@H]1c23)O)O)[C@H](c1ccc(cc1)O)c1c(c2[C@@H](c3cc(cc4c3[C@@H](c3cc(cc(c3)O)O)[C@H](c3ccc(cc3)O)O4)O)[C@H](c3ccc(cc3)O)[C@H]3[C@@H](c4ccc(cc4)O)c4c(cc(cc4O)O)[C@H]4c(c23)c1O[C@@H]4c1ccc(cc1)O)O)O)O)O
NPC106084	HXWLKAXCQLXHML-UMQPZAPUSA-N	n.a.	n.a.	11812750	472.36	-4.031	4.258	4.404	4.0	3.0	77.76	3.0	5.0	InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1	HXWLKAXCQLXHML-UMQPZAPUSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]12)C(=O)O
NPC106102	ZIPURHYPGUGDEP-AMULKSGVSA-N	n.a.	n.a.	10462969	784.28	-2.702	0.086	0.385	19.0	9.0	282.21	15.0	5.0	InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21+,24+,26-,27-,28+,29-,30+,31+,32+,33?,34+,35+,36-/m0/s1	ZIPURHYPGUGDEP-AMULKSGVSA-N	C[C@H]1[C@@H]([C@H](C([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)OC)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O[C@@H]1[C@H]([C@H]([C@@H](CO1)O)O)O)O)O
NPC106106	PAIVGFRXYIGODL-UHFFFAOYSA-N	n.a.	n.a.	110898	152.12	-2.302	1.915	2.724	1.0	0.0	17.07	4.0	0.0	InChI=1S/C10H16O/c1-8(2)5-6-10(7-11)9(3)4/h5,7,10H,3,6H2,1-2,4H3	PAIVGFRXYIGODL-UHFFFAOYSA-N	CC(=CCC(C=O)C(=C)C)C
NPC106112	(2S,3R,4S,4As,6Ar,6Bs,8As,12As,14Ar,14Br)-2,3-Dihydroxy-4,6A,6B,11,11,14B-Hexamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-4,8A-Dicarboxylic Acid	(2S,3R,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid	CHEMBL432530	462205	502.33	-3.391	3.567	4.552	6.0	4.0	115.06	2.0	5.0	InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21-,22-,26+,27+,28+,29-,30-/m0/s1	IDGXIXSKISLYAC-VERRDANPSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@](C)([C@H]5CC[C@@]34C)C(=O)O)O)O)[C@@H]2C1)C(=O)O
NPC106114	OSFBVTVIUMKGIG-SZKRJQDWSA-N	n.a.	n.a.	21579652	562.24	-0.97	-0.337	0.028	11.0	5.0	183.96	3.0	6.0	InChI=1S/C29H38O11/c1-27-9-8-18(40-26-24(35)22(33)17(30)12-39-26)21(32)16(27)5-4-15-20(27)23(34)25(36)28(2)14(7-10-29(15,28)37)13-3-6-19(31)38-11-13/h3,6,11,14-18,20,22-24,26,30,33-35,37H,4-5,7-10,12H2,1-2H3/t14-,15-,16-,17-,18+,20-,22+,23+,24-,26+,27+,28+,29+/m1/s1	OSFBVTVIUMKGIG-SZKRJQDWSA-N	C[C@]12CC[C@@H](C(=O)[C@H]1CC[C@@H]1[C@@H]2[C@@H](C(=O)[C@]2(C)[C@H](CC[C@]12O)c1ccc(=O)oc1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC10612	ZJLYJIBMHZUJKB-ZGKFYVQTSA-N	n.a.	n.a.	101839117	326.15	-2.507	1.667	2.103	4.0	1.0	63.6	9.0	2.0	InChI=1S/C20H22O4/c1-24-20-14-16(8-12-19(20)23)13-18(22)11-10-17(21)9-7-15-5-3-2-4-6-15/h2-6,8,10-12,14,18,22-23H,7,9,13H2,1H3/b11-10+/t18-/m0/s1	ZJLYJIBMHZUJKB-ZGKFYVQTSA-N	COc1cc(ccc1O)C[C@H](/C=C/C(=O)CCc1ccccc1)O
NPC106126	NDJILOHYAHLIPO-OVTDJOJUSA-N	n.a.	CHEMBL335955	455255	404.16	-6.136	4.325	6.153	5.0	1.0	68.9	1.0	6.0	InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19+,20-,24-/m0/s1	NDJILOHYAHLIPO-OVTDJOJUSA-N	C[C@H]1Oc2c3c(O[C@H]4[C@@H]3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1
NPC106138	(2-Hydroxy-3-Methoxy-5-Allyl)Phenyl Beta-D-(6-O-E-Sinapoyl)Glucopyranoside	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate	CHEMBL463849	24879405	548.19	-4.418	1.861	2.163	12.0	5.0	173.6	12.0	3.0	InChI=1S/C27H32O12/c1-5-6-14-9-18(36-4)23(30)19(12-14)38-27-26(33)25(32)24(31)20(39-27)13-37-21(28)8-7-15-10-16(34-2)22(29)17(11-15)35-3/h5,7-12,20,24-27,29-33H,1,6,13H2,2-4H3/b8-7+/t20-,24-,25+,26-,27-/m1/s1	OMQYRPLKROLHII-CPFMWJBESA-N	C=CCc1cc(O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O
NPC106141	Prococene I	7-methoxy-2,2-dimethylchromene	CHEMBL451866	28619	190.1	-4.061	3.646	3.718	2.0	0.0	18.46	1.0	2.0	InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3	CPTJXGLQLVPIGP-UHFFFAOYSA-N	COc1ccc2c(c1)OC(C=C2)(C)C
NPC106153	SUPHHMFMRORGNA-UHFFFAOYSA-N	n.a.	n.a.	6421322	756.25	-2.428	-0.059	-0.101	19.0	11.0	304.21	13.0	5.0	InChI=1S/C16H28O4/c1-5-6-9-19-15(17)16(18)20-14-10-12(4)7-8-13(14)11(2)3/h11-14H,5-10H2,1-4H3	SUPHHMFMRORGNA-UHFFFAOYSA-N	CCCCOC(=O)C(=O)OC1CC(C)CCC1C(C)C
NPC106157	OQAGVSWESNCJJT-UHFFFAOYSA-N	n.a.	n.a.	11160	116.08	-1.753	1.515	1.692	2.0	0.0	26.3	3.0	0.0	InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3	OQAGVSWESNCJJT-UHFFFAOYSA-N	CC(C)CC(=O)OC
NPC106179	SXHOGLPTLQBGDO-ZVSSUSCDSA-N	n.a.	n.a.	15689656	464.17	-2.858	1.195	0.996	10.0	5.0	147.3	6.0	4.0	InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12-,17+,19+,20-,21+,23+/m0/s1	SXHOGLPTLQBGDO-ZVSSUSCDSA-N	COc1ccc([C@H]2Cc3ccc(cc3OC2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c(c1OC)O
NPC106184	YTDWFQYMAFQRGV-BIMLBXDVSA-N	n.a.	n.a.	42632429	442.38	-5.741	4.957	6.736	2.0	2.0	40.46	4.0	4.0	InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-12-13-23-28(21,6)16-15-24-29(23,7)17-14-22-27(4,5)25(31)18-26(32)30(22,24)8/h10,13,20-22,24-26,31-32H,9,11-12,14-18H2,1-8H3/t20-,21-,22-,24-,25-,26+,28-,29-,30-/m0/s1	YTDWFQYMAFQRGV-BIMLBXDVSA-N	CC(=CCC[C@H](C)[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](C[C@H]([C@]12C)O)O)C
NPC106189	ZEMQFTZMZRGZNP-OSABQRLNSA-N	n.a.	n.a.	127040203	530.27	-2.506	-0.187	-0.401	11.0	9.0	200.53	3.0	5.0	InChI=1S/C26H42O11/c1-10-11-5-6-12-20(33)25(11,9-24(12,4)34)7-14(28)26(35)15(10)17(30)21(23(26,2)3)37-22-19(32)18(31)16(29)13(8-27)36-22/h11-22,27-35H,1,5-9H2,2-4H3/t11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21-,22-,24+,25-,26+/m0/s1	ZEMQFTZMZRGZNP-OSABQRLNSA-N	C=C1[C@@H]2CC[C@@H]3[C@H]([C@@]2(C[C@H]([C@]2([C@H]1[C@@H]([C@@H](C2(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)C[C@@]3(C)O)O
NPC106194	CRVILYQKRGJBSA-NWCXFNLFSA-N	n.a.	n.a.	n.a.	634.34	-5.088	3.501	4.463	11.0	2.0	147.05	9.0	4.0	InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(14-24)41-23(5)36)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(22(4)35)15-29(37)43-28/h9-11,14,19-22,26-28,31,35,39H,12-13,15-18H2,1-8H3/t19-,20+,21-,22-,26+,27+,28-,31+,33-,34-/m0/s1	CRVILYQKRGJBSA-NWCXFNLFSA-N	C[C@@H](CC[C@H](c1cccc(c1)OC(=O)C)OC)[C@@H]1[C@@H](C)[C@@H]2C[C@]3(C(C)(C)C[C@@H](C)[C@@](CC(=O)O[C@H](CC(=O)O2)[C@H](C)O)(O)O3)O1
NPC10620	QONYNSMAVSRIRD-TYVGZJNRSA-N	n.a.	n.a.	42621541	304.13	-2.608	1.757	2.095	5.0	1.0	76.74	2.0	3.0	InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12?,14?,15?,16+/m0/s1	QONYNSMAVSRIRD-TYVGZJNRSA-N	CC1=CC(=O)C2=C(C)CC(C3[C@H](C)C(=O)O[C@@H]3C12)OC(=O)C
NPC106200	UIEDSGCUURBXKP-SZGOTMDKSA-N	n.a.	n.a.	n.a.	408.12	-4.128	2.487	3.729	7.0	5.0	127.45	3.0	4.0	InChI=1S/C23H20O7/c1-11(12-2-6-14(24)7-3-12)18-16(26)10-17-19(20(18)27)21(28)22(29)23(30-17)13-4-8-15(25)9-5-13/h2-11,22-27,29H,1H3/t11-,22+,23-/m1/s1	UIEDSGCUURBXKP-SZGOTMDKSA-N	C[C@H](c1ccc(cc1)O)c1c(cc2c(c1O)C(=O)[C@@H]([C@@H](c1ccc(cc1)O)O2)O)O
NPC106215	Dalbergichromene	7-methoxy-4-phenyl-2H-chromen-6-ol	CHEMBL3289674	5316291	254.09	-3.961	3.263	3.214	3.0	1.0	38.69	2.0	3.0	InChI=1S/C16H14O3/c1-18-16-10-15-13(9-14(16)17)12(7-8-19-15)11-5-3-2-4-6-11/h2-7,9-10,17H,8H2,1H3	WZIKSEWGSSYQHA-UHFFFAOYSA-N	COc1cc2OCC=C(c2cc1O)c1ccccc1
NPC106221	KBIHHHDCLJQNHG-CUUCYKDWSA-N	n.a.	n.a.	13870580	374.17	-4.419	3.471	3.727	6.0	2.0	77.38	5.0	3.0	InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12-,20-,21-/m0/s1	KBIHHHDCLJQNHG-CUUCYKDWSA-N	C[C@H]1[C@H](C)[C@@H](c2cc(c(c(c2)OC)O)OC)O[C@@H]1c1ccc(c(c1)OC)O
NPC106247	Furanocembranoid 2	n.a.	CHEMBL223942	16216161	318.22	-4.668	4.139	4.948	3.0	1.0	45.9	1.0	3.0	InChI=1S/C20H30O3/c1-14(2)16-6-5-15-11-17(22-13-15)12-20(4)18(23-20)8-10-19(3,21)9-7-16/h7,9,11,13-14,16,18,21H,5-6,8,10,12H2,1-4H3/b9-7+/t16-,18+,19-,20+/m1/s1	GKAUJXZIANLKNC-VGPOOTPUSA-N	CC(C)[C@@H]1CCc2cc(C[C@@]3(C)[C@H](CC[C@@](C)(/C=C/1)O)O3)oc2
NPC106250	NVEQFIOZRFFVFW-UHFFFAOYSA-N	n.a.	n.a.	14350	220.18	-5.153	4.143	4.474	1.0	0.0	12.53	0.0	3.0	InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3	NVEQFIOZRFFVFW-UHFFFAOYSA-N	C=C1CCC2C(C)(CCC3C1CC3(C)C)O2
NPC106253	BHWCDCASVQVNOX-KPKJPENVSA-N	n.a.	n.a.	5318038	564.35	-3.128	3.923	5.122	6.0	3.0	75.62	1.0	8.0	InChI=1S/C15H12O2/c1-2-3-4-5-7-12-9-11-15(14(12)17)10-6-8-13(15)16/h7,9,11H,6,8,10H2,1H3/b12-7+	BHWCDCASVQVNOX-KPKJPENVSA-N	CC#CC#C/C=C/1\C=CC2(CCCC2=O)C1=O
NPC106266	WZNYJLRTUVEHOF-HWKANZROSA-N	n.a.	n.a.	14704544	388.19	-4.138	3.257	4.271	6.0	4.0	99.38	5.0	2.0	InChI=1S/C13H12S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h3-9H,2H2,1H3/b5-3+	WZNYJLRTUVEHOF-HWKANZROSA-N	C/C=C/c1ccc(c2ccc(C=C)s2)s1
NPC106295	(+)-Tetrahydropalmatine	(13aR)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline	CHEMBL2334889	969488	355.18	-2.668	3.046	2.797	5.0	0.0	40.16	4.0	4.0	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1	AEQDJSLRWYMAQI-QGZVFWFLSA-N	COc1cc2CCN3[C@@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC
NPC106296	HARGZZNYNSYSGJ-SNVBAGLBSA-N	n.a.	n.a.	40785034	278.09	-3.979	3.424	5.327	3.0	2.0	53.6	0.0	4.0	InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m1/s1	HARGZZNYNSYSGJ-SNVBAGLBSA-N	Cc1cccc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@H]2C
NPC106301	CZQLULNMKQAIQL-WMMXEDGYSA-N	n.a.	n.a.	n.a.	381.18	-2.939	0.904	1.086	8.0	1.0	105.67	0.0	3.0	InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14+,18+,19-/m0/s1	CZQLULNMKQAIQL-WMMXEDGYSA-N	C[C@H]1C[C@]2([C@H](C)O2)C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@]1(C)O)C2=O
NPC106307	KYKGSYAHKNQQER-CYBMUJFWSA-N	n.a.	n.a.	n.a.	252.09	-2.906	1.99	1.968	4.0	0.0	44.12	1.0	4.0	InChI=1S/C15H12N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-7,13H,8H2,1H3/t13-/m1/s1	KYKGSYAHKNQQER-CYBMUJFWSA-N	CO[C@@H]1Cc2c3c(ccn2)c2ccccc2n3C1=O
NPC106309	Phaeocaulisin D	(3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one	CHEMBL2386503	71725705	248.14	-2.569	1.211	1.322	3.0	2.0	57.53	1.0	2.0	InChI=1S/C15H20O3/c1-9-7-13(16)12(14(2,3)17)8-11-10(9)5-6-15(11,4)18/h7-8,17-18H,5-6H2,1-4H3/t15-/m0/s1	UAZYAJBTXBHEAB-HNNXBMFYSA-N	Cc1cc(=O)c(cc2c1CC[C@]2(C)O)C(C)(C)O
NPC106312	IDIMIWQPUHURPV-BELKLQSOSA-N	n.a.	n.a.	23305122	367.16	-0.687	0.162	0.552	8.0	2.0	116.12	1.0	3.0	InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15?,18-,19?/m1/s1	IDIMIWQPUHURPV-BELKLQSOSA-N	C/C=C\1/C[C@@H](C)[C@](CO)(C(=O)OCC2=CCN3(=O)CC[C@H](C23)OC1=O)O
NPC106313	1,4-Bis(Methoxymethyl)Benzene	1,4-bis(methoxymethyl)benzene	CHEMBL3181980	81239	166.1	-1.784	1.886	1.517	2.0	0.0	18.46	4.0	1.0	InChI=1S/C10H14O2/c1-11-7-9-3-5-10(6-4-9)8-12-2/h3-6H,7-8H2,1-2H3	DAJPMKAQEUGECW-UHFFFAOYSA-N	COCc1ccc(cc1)COC
NPC106314	NXOKVARAWXQHGX-UHFFFAOYSA-N	n.a.	n.a.	42607750	882.5	-4.519	2.812	2.563	16.0	9.0	254.52	8.0	8.0	InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3	NXOKVARAWXQHGX-UHFFFAOYSA-N	COc1c(ccc2C(=O)C(=Cc3ccc(c(c3)O)O)Oc12)OC1C(C(C(C(CO)O1)O)O)O
NPC106328	Communin B	(2S)-7-hydroxy-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydrochromen-4-one	CHEMBL560374	44233685	342.13	-5.732	3.993	4.384	3.0	1.0	46.53	3.0	4.0	InChI=1S/C23H18O3/c24-19-13-18(12-11-16-7-3-1-4-8-16)23-20(25)15-21(26-22(23)14-19)17-9-5-2-6-10-17/h1-14,21,24H,15H2/b12-11+/t21-/m0/s1	ZPNXTAJKEFNJMW-VIOKTNGOSA-N	Oc1cc(/C=C/c2ccccc2)c2c(c1)O[C@@H](CC2=O)c1ccccc1
NPC106332	Negundoin A	methyl (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetate	CHEMBL589343	46229707	378.24	-4.534	3.586	4.357	5.0	0.0	61.83	4.0	3.0	InChI=1S/C22H34O5/c1-14-7-8-17-20(3,4)18(26-15(2)23)10-11-21(17,5)22(14)12-9-16(27-22)13-19(24)25-6/h13-14,17-18H,7-12H2,1-6H3/b16-13+/t14-,17+,18+,21+,22-/m1/s1	IFXOQBCVGIFCLI-VSSSNARASA-N	COC(=O)/C=C/1\CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C
NPC106334	Asterric Acid	2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid	CHEMBL469424	3080568	348.08	-3.022	3.645	3.441	8.0	3.0	122.52	6.0	2.0	InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)	XOKVHFNTYHPEHN-UHFFFAOYSA-N	Cc1cc(c(c(c1)Oc1c(cc(cc1OC)O)C(=O)OC)C(=O)O)O
NPC106338	KLFJSYOEEYWQMR-OAQYLSRUSA-N	n.a.	n.a.	5319412	378.12	-4.818	1.844	2.228	7.0	1.0	90.65	2.0	5.0	InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m1/s1	KLFJSYOEEYWQMR-OAQYLSRUSA-N	CC[C@]1(c2cc3-c4c(cc5cc(ccc5n4)OC)Cn3c(=O)c2COC1=O)O
NPC106339	CIIUTVUZULBJKL-UHFFFAOYSA-N	n.a.	n.a.	550361	206.17	-3.464	3.586	4.11	1.0	0.0	17.07	4.0	1.0	InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3	CIIUTVUZULBJKL-UHFFFAOYSA-N	CC(=CCCC(C)C1C=CC(=O)CC1)C
NPC106340	ICYIFIDGGPYODD-IINRNDIRSA-N	n.a.	n.a.	71665530	300.11	-3.93	1.386	2.285	4.0	2.0	66.76	1.0	3.0	InChI=1S/C15H21ClO4/c1-8-9-5-10-12(20-13(18)15(10,19)7-16)6-14(9,2)4-3-11(8)17/h5,8,10-12,17,19H,3-4,6-7H2,1-2H3/t8-,10+,11+,12-,14-,15-/m1/s1	ICYIFIDGGPYODD-IINRNDIRSA-N	C[C@@H]1C2=C[C@H]3[C@@H](C[C@@]2(C)CC[C@@H]1O)OC(=O)[C@]3(CCl)O
NPC106346	NLSFVXZLJDUWJG-UHFFFAOYSA-N	n.a.	n.a.	14778159	580.14	-4.112	2.43	6.335	10.0	3.0	148.8	6.0	6.0	InChI=1S/C33H24O10/c1-39-19-11-21(35)31-22(36)13-26(43-28(31)12-19)17-6-9-24(40-2)20(10-17)30-27(41-3)15-29-32(33(30)38)23(37)14-25(42-29)16-4-7-18(34)8-5-16/h4-15,34-35,38H,1-3H3	NLSFVXZLJDUWJG-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3ccc(c(c3)c3c(cc4c(c(=O)cc(c5ccc(cc5)O)o4)c3O)OC)OC)oc2c1)O
NPC106348	KLTOIXCFCZRIFD-BBOKRCSFSA-N	n.a.	n.a.	9997028	334.21	-4.18	2.648	3.679	4.0	1.0	63.6	4.0	3.0	InChI=1S/C20H30O4/c1-13-7-10-20(3)15(17(21)22)5-4-6-16(20)19(13,2)11-8-14-9-12-24-18(14)23/h5,13-14,16H,4,6-12H2,1-3H3,(H,21,22)/t13-,14?,16-,19+,20+/m1/s1	KLTOIXCFCZRIFD-BBOKRCSFSA-N	C[C@@H]1CC[C@@]2(C)C(=CCC[C@@H]2[C@@]1(C)CCC1CCOC1=O)C(=O)O
NPC10635	YJGVMLPVUAXIQN-ZNYHDOEXSA-N	n.a.	n.a.	11384429	414.13	-4.113	2.633	2.226	8.0	1.0	92.68	4.0	5.0	InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m1/s1	YJGVMLPVUAXIQN-ZNYHDOEXSA-N	COc1cc(cc(c1OC)OC)[C@H]1c2cc3c(cc2[C@H]([C@@H]2COC(=O)[C@@H]12)O)OCO3
NPC10636	Atractylenolide Iii	(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one	CHEMBL486961	155948	248.14	-3.903	3.467	2.948	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1	FBMORZZOJSDNRQ-GLQYFDAESA-N	C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C
NPC106361	YUGIEMWECOIFRK-ZKBWLWPRSA-N	n.a.	n.a.	5319668	652.27	-4.847	1.551	1.954	14.0	1.0	190.56	12.0	4.0	InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1	YUGIEMWECOIFRK-ZKBWLWPRSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@](C[C@@H]1OC(=O)C)(C2(C)C)OC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC106364	Glutinol	(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol	CHEMBL452242	9932254	426.39	-6.764	5.563	7.447	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1	HFSACQSILLSUII-ISSAZSKYSA-N	O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C
NPC106367	OBLZEQONZQCOAS-LJQANCHMSA-N	n.a.	n.a.	n.a.	406.16	-4.222	1.668	1.698	8.0	3.0	114.68	11.0	2.0	InChI=1S/C21H26O8/c1-26-16-9-13(5-4-8-22)6-7-15(16)29-19(12-23)20(24)14-10-17(27-2)21(25)18(11-14)28-3/h6-7,9-11,19,22-23,25H,4-5,8,12H2,1-3H3/t19-/m1/s1	OBLZEQONZQCOAS-LJQANCHMSA-N	COc1cc(CCCO)ccc1O[C@H](CO)C(=O)c1cc(c(c(c1)OC)O)OC
NPC10637	DUGVPRQGQKRYOM-LBNJVWSVSA-N	n.a.	n.a.	n.a.	466.11	-2.118	-0.226	-0.29	12.0	8.0	206.6	4.0	4.0	InChI=1S/C21H22O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-8(23)3-9(24)2-7/h1-3,5,11,14,17,19-24,26-30H,4,6H2/t11-,14+,17+,19-,20+,21+/m0/s1	DUGVPRQGQKRYOM-LBNJVWSVSA-N	c1c(cc(cc1O)O)[C@@H]1CC(=O)c2c(cc(c(c2O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1
NPC106381	ZZGPJESHTGYKSG-QRAGBWBHSA-N	n.a.	n.a.	11972424	451.15	-1.583	0.283	0.403	11.0	5.0	178.93	10.0	2.0	InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6+/t16-,18-,19+,20-,21-/m1/s1	ZZGPJESHTGYKSG-QRAGBWBHSA-N	COc1cc(ccc1O)/C=C/C(=O)OC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/C#N
NPC106382	DFBLOPUOIWLWAP-LWRJVXEFSA-N	n.a.	n.a.	n.a.	428.26	-6.168	5.219	5.986	5.0	0.0	65.74	9.0	2.0	InChI=1S/C26H36O5/c1-7-18(2)24(27)31-23(21-13-15-30-17-21)16-26(5)14-9-8-10-22(25(28)29-6)19(3)11-12-20(26)4/h8-10,13,15,17-18,20,23H,3,7,11-12,14,16H2,1-2,4-6H3/b9-8-,22-10+/t18-,20-,23-,26+/m1/s1	DFBLOPUOIWLWAP-LWRJVXEFSA-N	CC[C@@H](C)C(=O)O[C@H](C[C@]1(C)C/C=C\C=C(/C(=C)CC[C@H]1C)\C(=O)OC)c1ccoc1
NPC106384	ZDOVFDLIJJGVQM-VJLBXGKTSA-N	n.a.	n.a.	n.a.	836.45	-3.849	0.403	0.006	19.0	12.0	300.76	16.0	3.0	InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30+,31-,32-,33-/m0/s1	ZDOVFDLIJJGVQM-VJLBXGKTSA-N	CC(C)[C@H]1C(=N[C@H](CCc2ccc(cc2)O)C(=O)N(C)[C@@H](C)C(=N[C@@H](Cc2ccccc2)C(=NCCCC[C@H](C(=N1)O)N=C(N[C@@H](CCCNC(=N)N)C(=O)O)O)O)O)O
NPC106386	SJDSOBWGZRPKSB-UHFFFAOYSA-N	n.a.	n.a.	181154	322.36	-7.506	4.799	10.847	0.0	0.0	0.0	20.0	0.0	InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-23H2,2H3	SJDSOBWGZRPKSB-UHFFFAOYSA-N	C=CCCCCCCCCCCCCCCCCCCCCC
NPC106387	SJVJMFXCINSXFF-UHFFFAOYSA-N	n.a.	n.a.	182071	680.2	-4.051	4.506	6.837	9.0	7.0	160.07	6.0	8.0	InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)/p-1	SJVJMFXCINSXFF-UHFFFAOYSA-N	CC#Cc1ccc(c2ccc(C(=O)[O-])s2)s1
NPC106388	HYHKEAFPAJDVLB-JLQYUCACSA-N	n.a.	n.a.	n.a.	800.49	-3.033	2.478	2.532	14.0	10.0	239.22	9.0	6.0	InChI=1S/C42H72O14/c1-20-28(45)30(47)32(49)35(54-20)53-19-24-29(46)31(48)33(50)36(55-24)56-42(9,14-10-13-37(2,3)52)21-11-15-41(8)27(21)22(43)17-26-39(6)18-23(44)34(51)38(4,5)25(39)12-16-40(26,41)7/h10,13,20-36,43-52H,11-12,14-19H2,1-9H3/b13-10+/t20-,21-,22+,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35+,36-,39-,40+,41+,42-/m0/s1	HYHKEAFPAJDVLB-JLQYUCACSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@](C)(C/C=C/C(C)(C)O)[C@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@@]4(C)C[C@H]([C@@H](C(C)(C)[C@@H]4CC[C@@]32C)O)O)O)O)O)O)O1)O)O)O
NPC106389	NTXXGPYGMQQSML-ZHEVZCJESA-N	n.a.	n.a.	9883885	328.09	-3.862	1.797	1.515	6.0	3.0	96.22	4.0	3.0	InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m1/s1	NTXXGPYGMQQSML-ZHEVZCJESA-N	C(=C\c1ccc2c(c1)O[C@H](CO)[C@@H](c1ccc(c(c1)O)O)O2)/C=O
NPC106392	ZOAWAFFEEBTHOX-UHFFFAOYSA-N	n.a.	n.a.	5325550	252.14	-2.262	-0.588	1.968	4.0	0.0	68.28	2.0	1.0	InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7,16H,1-6H3/p-1	ZOAWAFFEEBTHOX-UHFFFAOYSA-N	CC(C)C(=O)C1=C(C(C)(C)C(=O)C(C)(C)C1=O)[O-]
NPC106395	XMXZQPNIMGCMHC-RIEFUZAHSA-N	n.a.	CHEMBL487081	9848770	498.3	-4.742	4.043	4.983	6.0	3.0	104.06	9.0	4.0	InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1	XMXZQPNIMGCMHC-RIEFUZAHSA-N	CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C
NPC106407	YNEPXUIPALKHAU-ACZQASPMSA-N	n.a.	n.a.	n.a.	562.16	-4.495	0.881	1.976	10.0	2.0	145.66	0.0	8.0	InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12?,13?,14-,16+,17+,18+,22+,23?,24-,25-,26+,27+,28-/m0/s1	YNEPXUIPALKHAU-ACZQASPMSA-N	C[C@@]12C[C@@H]3[C@@]4(C)[C@@]56[C@@H]2C(=O)[C@](C2C[C@H]([C@]7(CC=CC(=O)C7(C)C2CC[C@]5(C(=O)O4)O)Cl)O)(OC[C@H]1C(=O)O3)O6
NPC106417	QETDZFXKONOEOC-OKLKQMLOSA-N	n.a.	n.a.	5365663	294.26	-5.954	4.767	6.412	2.0	0.0	26.3	15.0	0.0	InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10,12-13H,3-8,11,14-18H2,1-2H3/b10-9+,13-12+	QETDZFXKONOEOC-OKLKQMLOSA-N	CCCCCCC/C=C/C/C=C/CCCCCC(=O)OC
NPC10642	SRONXYPFSAKOGH-UHFFFAOYSA-N	n.a.	n.a.	67525	210.23	-6.924	3.97	7.879	0.0	0.0	0.0	0.0	1.0	InChI=1S/C15H30/c1-2-4-6-8-10-12-14-15-13-11-9-7-5-3-1/h1-15H2	SRONXYPFSAKOGH-UHFFFAOYSA-N	C1CCCCCCCCCCCCCC1
NPC106430	CBFHOPPJBYHALQ-RLWMBFFFSA-N	n.a.	n.a.	636439	193.08	-1.049	-1.166	-2.387	4.0	3.0	86.38	6.0	0.0	InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m0/s1	CBFHOPPJBYHALQ-RLWMBFFFSA-N	CCCCS(=O)C[C@@H](C(=O)O)N
NPC106439	GDBCFNOLECWRQN-QVRZSFJQSA-N	n.a.	n.a.	44253988	338.17	-3.074	2.107	2.132	6.0	1.0	82.06	3.0	3.0	InChI=1S/C30H48O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7,19-24,31-33H,8-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,25+,26+,27-,28+,29+,30+/m0/s1	GDBCFNOLECWRQN-QVRZSFJQSA-N	C[C@@]12C[C@H]3C4=CC[C@@H]5[C@@]6(C)CC[C@@H]([C@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]3(C)[C@@H](C1)O[C@H]2O)O
NPC106444	KDVJSVPEOZSZGS-UFNANVBGSA-N	n.a.	n.a.	n.a.	390.17	-3.323	2.308	1.723	7.0	3.0	97.61	7.0	3.0	InChI=1S/C21H26O7/c1-25-18-8-12(4-6-16(18)23)20(27-3)15-11-28-21(14(15)10-22)13-5-7-17(24)19(9-13)26-2/h4-9,14-15,20-24H,10-11H2,1-3H3/t14-,15+,20+,21+/m1/s1	KDVJSVPEOZSZGS-UFNANVBGSA-N	COc1cc(ccc1O)[C@@H]([C@H]1CO[C@@H](c2ccc(c(c2)OC)O)[C@@H]1CO)OC
NPC106446	Chloranoside A	n.a.	CHEMBL480072	11962123	424.17	-2.043	-0.088	-0.295	9.0	6.0	152.98	4.0	5.0	InChI=1S/C21H28O9/c1-8-9-3-14-20(2,5-12(9)29-18(8)26)10-4-11(10)21(14,27)7-28-19-17(25)16(24)15(23)13(6-22)30-19/h5,10-11,13-17,19,22-25,27H,3-4,6-7H2,1-2H3/t10-,11+,13-,14-,15-,16+,17-,19-,20+,21-/m1/s1	HCKVSBCCVCMKKB-NGHDLRGFSA-N	OC[C@H]1O[C@@H](OC[C@@]2(O)[C@H]3C[C@H]3[C@]3([C@H]2CC2=C(C)C(=O)OC2=C3)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC106449	FIAKMTRUEKZMNO-TZMCWYRMSA-N	n.a.	n.a.	12447838	204.19	-4.835	4.638	4.954	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14-/m1/s1	FIAKMTRUEKZMNO-TZMCWYRMSA-N	CC(C)C1=C2C=C(C)CC[C@@H]2[C@H](C)CC1
NPC106452	AKKNWGRLXKHQDH-QWHCGFSZSA-N	n.a.	n.a.	n.a.	204.19	-4.963	4.757	5.661	0.0	0.0	0.0	1.0	2.0	InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3/t12-,13+/m0/s1	AKKNWGRLXKHQDH-QWHCGFSZSA-N	CC1(C)CCC=C2CO[C@]3(C)CC[C@]12O3
NPC106456	REKBZDCCPAOPDK-HIAOPHHDSA-N	n.a.	n.a.	101593085	928.37	-4.104	1.035	3.716	19.0	0.0	242.0	18.0	8.0	InChI=1S/C47H60O19/c1-20(2)30(52)29-31-41(11,32(60-37(29)55)26-15-16-57-18-26)33(61-35(53)21(3)4)34(62-36(54)22(5)6)47-42(12)27(17-28(51)56-14)40(10)19-44(42)46(63-25(9)50,38(40)58-23(7)48)39(59-24(8)49)45(31,47)65-43(13,64-44)66-47/h15-16,18,20-22,27,31-34,38-39,52H,17,19H2,1-14H3/b30-29-/t27-,31+,32-,33-,34+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-/m0/s1	REKBZDCCPAOPDK-HIAOPHHDSA-N	CC(C)/C(=C/1\[C@@H]2[C@](C)([C@H](c3ccoc3)OC1=O)[C@H]([C@H]([C@]13[C@]4(C)[C@@H](CC(=O)OC)[C@@]5(C)C[C@@]64[C@]([C@H]5OC(=O)C)([C@H]([C@]21O[C@@](C)(O6)O3)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)/O
NPC10646	NXHZGOWTGWUGET-NOEICDOXSA-N	n.a.	n.a.	6324932	750.35	-4.587	2.223	3.143	15.0	0.0	193.33	21.0	3.0	InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1	NXHZGOWTGWUGET-NOEICDOXSA-N	C[C@@H]1CC[C@]2(C)C(=CCC[C@@H]2[C@@]1(C)CC/C(=C/COC(=O)C)/COC(=O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C
NPC106461	Baicalein Trimethyl Ether	5,6,7-trimethoxy-2-phenylchromen-4-one	CHEMBL182992	442583	312.1	-4.398	2.984	3.375	5.0	0.0	57.9	4.0	3.0	InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3	HJNJAUYFFFOFBW-UHFFFAOYSA-N	COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccccc1
NPC10647	SZRITNDCSRYXGH-CSCISRBKSA-N	n.a.	n.a.	n.a.	811.31	-3.5	2.501	4.708	17.0	6.0	232.6	7.0	8.0	InChI=1S/C41H49NO16/c1-15-23(45)12-25-40(54-15)58-38-17(3)53-28(13-24(38)55-25)57-37-16(2)52-27(11-20(37)42(5)6)56-26-14-41(4,50)33(39(49)51-7)18-10-19-30(35(47)29(18)26)36(48)32-22(44)9-8-21(43)31(32)34(19)46/h8-10,15-17,20,24-28,33,37-38,40,43-44,47,50H,11-14H2,1-7H3/t15-,16-,17-,20-,24+,25+,26-,27+,28+,33+,37-,38-,40-,41+/m1/s1	SZRITNDCSRYXGH-CSCISRBKSA-N	C[C@@H]1C(=O)C[C@H]2[C@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O2)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1N(C)C)O[C@@H]1C[C@@](C)([C@@H](c2cc3c(c(c12)O)C(=O)c1c(ccc(c1C3=O)O)O)C(=O)OC)O
NPC106471	VUDXUIMGYZQRKK-IONOHQLYSA-M	n.a.	n.a.	n.a.	314.09	-1.071	-0.059	-0.506	7.0	3.0	106.94	7.0	2.0	InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-/m0/s1	VUDXUIMGYZQRKK-IONOHQLYSA-M	C[C@@H]([C@H]1[C@H]2CC(=C(C(=O)O)N2C1=O)SCCN=C(C)[O-])O
NPC106484	XAIUTKHLNZBMEG-HUNOYVTQSA-N	n.a.	n.a.	91973797	460.12	-1.186	-0.949	-0.661	13.0	7.0	220.51	11.0	2.0	InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1	XAIUTKHLNZBMEG-HUNOYVTQSA-N	c1cc(ccc1COC(=O)CC(CC(=O)O)(C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC106486	LARPFJIXBULVPK-JSTBTDKVSA-N	n.a.	n.a.	11968830	650.4	-3.73	2.787	2.446	10.0	7.0	177.14	5.0	6.0	InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19?,21-,22?,23?,24?,25-,26+,27-,28?,29+,31?,32?,33?,34?,35?,36?/m1/s1	LARPFJIXBULVPK-JSTBTDKVSA-N	CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(C(C)(CO)C5CCC34C)O)C2C1(C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC10649	UKCPFYZTMTVAHY-INIZCTEOSA-N	n.a.	n.a.	101731567	400.21	-0.141	2.546	0.779	6.0	0.0	46.15	5.0	4.0	InChI=1S/C23H30NO5/c1-24(2)9-8-14-19-16(24)10-13-11-17(25-3)18(26-4)12-15(13)20(19)22(28-6)23(29-7)21(14)27-5/h11-12,16H,8-10H2,1-7H3/q+1/t16-/m0/s1	UKCPFYZTMTVAHY-INIZCTEOSA-N	C[N+]1(C)CCc2c3[C@@H]1Cc1cc(c(cc1-c3c(c(c2OC)OC)OC)OC)OC
NPC106507	KFARNLMRENFOHE-MRVPVSSYSA-N	n.a.	n.a.	13218085	130.14	-1.79	2.779	2.85	1.0	1.0	20.23	5.0	0.0	InChI=1S/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1	KFARNLMRENFOHE-MRVPVSSYSA-N	CC[C@@H](C)CCCCO
NPC106508	DYYYQLXAGIXUGM-MIALQEHNSA-N	n.a.	n.a.	n.a.	318.22	-4.783	3.779	4.493	3.0	1.0	46.53	2.0	3.0	InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/t15-,16-,17+,20+/m0/s1	DYYYQLXAGIXUGM-MIALQEHNSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C1C[C@H](O)OC1=O
NPC106509	DRIBCYZSKHETPK-GBNDHIKLSA-N	n.a.	n.a.	10630824	162.09	0.179	-0.492	-0.34	4.0	2.0	58.92	1.0	1.0	InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1	DRIBCYZSKHETPK-GBNDHIKLSA-N	C[C@@H]1[C@@H](C[C@H]([C@@H](OC)O1)O)O
NPC106510	Isosecotanapartholide	(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one	CHEMBL508537	13918473	278.12	-1.841	0.169	0.795	5.0	0.0	77.51	4.0	2.0	InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1	XXYRTFCLQHKIDU-MJVIPROJSA-N	CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1C1=C(C)[C@H](CC1=O)O
NPC106511	3,9-Dimethoxy-7-Methoxymethyl-5H-Dibenzo[A,C][7]Annulen-10-Ol	3,9-dimethoxy-5-(methoxymethyl)-7H-dibenzo[1,3-d:4',3'-g][7]annulen-2-ol	CHEMBL2152481	71461983	312.14	-5.204	3.597	3.793	4.0	1.0	47.92	3.0	3.0	InChI=1S/C19H20O4/c1-21-11-13-5-4-12-8-14(22-2)6-7-15(12)17-9-18(20)19(23-3)10-16(13)17/h5-10,20H,4,11H2,1-3H3	DTTBDPHYRUIKAU-UHFFFAOYSA-N	COCC1=CCc2c(c3c1cc(OC)c(c3)O)ccc(c2)OC
NPC106526	MRRYHTCWZKZVIH-JQIJEIRASA-N	n.a.	n.a.	101967051	372.05	-3.664	0.566	1.53	9.0	5.0	161.59	3.0	3.0	InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+	MRRYHTCWZKZVIH-JQIJEIRASA-N	c1cc(c(cc1C1=C(/C(=C(/c2ccc(c(c2)O)O)\C(=O)O)/OC1=O)O)O)O
NPC10653	Pseudobrucine	(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one	CHEMBL2164941	3083630	410.18	-3.682	2.054	1.497	7.0	1.0	71.47	2.0	7.0	InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1	JNNROFOMHXIAMQ-UDSSAEOASA-N	COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@]4(O)C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
NPC106531	(2E,4E,8E,10E)-Heptadecatetraen-6-Yn-1-Yl Acetate	[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate	CHEMBL1092510	44613434	286.19	-4.297	3.566	4.251	2.0	0.0	26.3	10.0	0.0	InChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,14-17H,3-7,18H2,1-2H3/b9-8+,11-10+,15-14+,17-16+	MAZDUSRZUTVBOS-SPONOCFTSA-N	CCCCCC/C=C/C=C/C#C/C=C/C=C/COC(=O)C
NPC106537	OQLCWZJEAYGVQE-UHFFFAOYSA-N	n.a.	n.a.	5088773	332.2	-4.835	3.845	3.338	4.0	0.0	44.76	0.0	5.0	InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3	OQLCWZJEAYGVQE-UHFFFAOYSA-N	CC1CC2C3C(C)(CCCC3(C)C31CCC1(C=COC1)O3)C(=O)O2
NPC10654	WHYDZULPKRRAKT-HFVPNPRRSA-N	n.a.	n.a.	10248615	370.29	-5.273	5.65	7.305	2.0	1.0	33.37	9.0	2.0	InChI=1S/C25H38O2/c1-19(11-7-13-22-17-24(26)27-18-22)9-6-10-20(2)14-15-23-21(3)12-8-16-25(23,4)5/h10-11,17,23H,3,6-9,12-16,18H2,1-2,4-5H3/b19-11+,20-10+/t23-/m1/s1	WHYDZULPKRRAKT-HFVPNPRRSA-N	C/C(=C\CCC1=CC(=O)OC1)/CC/C=C(\C)/CC[C@@H]1C(=C)CCCC1(C)C
NPC106541	BQVXEQCAZJXARL-IIQCVYOGSA-N	n.a.	n.a.	5319052	470.38	-5.31	4.34	5.051	3.0	1.0	46.53	3.0	6.0	InChI=1S/C31H50O3/c1-20(2)31(19-32)14-9-21(17-34-31)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-24,32H,7-19H2,1-6H3/t21?,22-,23?,24?,27-,28?,29-,30+,31?/m1/s1	BQVXEQCAZJXARL-IIQCVYOGSA-N	CC(C)C1(CCC(CO1)[C@H]1CCC2(C)C3CCC4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C)CO
NPC106547	2,5-Dimethoxy-P-Benzoquinone	2,5-dimethoxycyclohexa-2,5-diene-1,4-dione	CHEMBL465063	101405	168.04	-1.655	0.466	0.018	4.0	0.0	52.6	2.0	1.0	InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3	RMMPZDDLWLALLJ-UHFFFAOYSA-N	COC1=CC(=O)C(=CC1=O)OC
NPC106550	QRVKSRGLONTBPX-JUFZMCDQSA-N	n.a.	n.a.	10685701	301.19	-1.237	0.716	0.733	6.0	3.0	90.23	6.0	2.0	InChI=1S/C15H27NO5/c1-10(17)15(20,14(2,3)19)13(18)21-9-11-6-8-16-7-4-5-12(11)16/h10-12,17,19-20H,4-9H2,1-3H3/p+1/t10-,11-,12-,15+/m0/s1	QRVKSRGLONTBPX-JUFZMCDQSA-N	C[C@@H]([C@@](C(=O)OC[C@@H]1CC[NH+]2CCC[C@@H]12)(C(C)(C)O)O)O
NPC106551	Tyrosine	(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid	CHEMBL925	6057;6942100	181.07	-2.178	-0.237	-2.191	4.0	4.0	83.55	3.0	1.0	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	OUYCCCASQSFEME-QMMMGPOBSA-N	c1cc(ccc1C[C@@H](C(=O)O)N)O
NPC106555	ZMKLRFZQEDMTID-SNJAAQEYSA-N	n.a.	n.a.	101741815	364.3	-5.214	4.223	7.738	3.0	1.0	46.53	15.0	1.0	InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)21-22(24)20(3)26-23(21)25/h22,24H,3-18H2,1-2H3/b21-19+/t22-/m1/s1	ZMKLRFZQEDMTID-SNJAAQEYSA-N	CCCCCCCCCCCCCCCC/C(=C/1\[C@@H](C(=C)OC1=O)O)/C
NPC106561	NIYXMGSLECQTQT-SWHYSGLUSA-N	n.a.	n.a.	n.a.	260.1	-2.744	0.914	1.014	4.0	0.0	60.44	1.0	3.0	InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13+,14+/m1/s1	NIYXMGSLECQTQT-SWHYSGLUSA-N	CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2[C@H](CC1)C(=C)C(=O)O2
NPC106565	LVFWZZFIRQCFMJ-DYUFTDJRSA-N	n.a.	n.a.	24862644	852.25	-3.478	1.993	3.034	19.0	7.0	283.73	20.0	5.0	InChI=1S/C42H44O19/c1-23(44)57-39-38(53)36(51)31(20-43)58-41(39)61-42(22-56-34(49)16-8-24-3-11-27(45)12-4-24)40(59-35(50)18-9-25-5-13-28(46)14-6-25)37(52)32(60-42)21-55-33(48)17-10-26-7-15-29(47)30(19-26)54-2/h3-19,31-32,36-41,43,45-47,51-53H,20-22H2,1-2H3/b16-8+,17-10+,18-9+/t31-,32-,36-,37-,38+,39-,40+,41-,42+/m1/s1	LVFWZZFIRQCFMJ-DYUFTDJRSA-N	CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@]1(COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O1)O)OC(=O)/C=C/c1ccc(cc1)O)O)O
NPC106567	HFYZTKARGLZTCN-FXOREOJDSA-N	n.a.	n.a.	n.a.	404.26	-4.472	3.331	3.522	5.0	0.0	69.67	6.0	3.0	InChI=1S/C24H36O5/c1-15(2)24(29-17(4)26)11-8-19-18(13-24)20(27)12-21-22(5,14-28-16(3)25)9-7-10-23(19,21)6/h13,15,19,21H,7-12,14H2,1-6H3/t19-,21-,22-,23+,24+/m0/s1	HFYZTKARGLZTCN-FXOREOJDSA-N	CC(C)[C@]1(CC[C@H]2C(=C1)C(=O)C[C@H]1[C@@](C)(CCC[C@]21C)COC(=O)C)OC(=O)C
NPC106574	OQRSHOCWDKCKHR-UHFFFAOYSA-N	n.a.	n.a.	n.a.	470.19	-3.63	2.456	5.397	8.0	4.0	133.52	6.0	3.0	InChI=1S/C26H30O8/c1-11(2)19(28)18-23(32)15(22(31)14-8-9-26(5,6)34-25(14)18)10-16-20(29)12(3)21(30)17(13(4)27)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3	OQRSHOCWDKCKHR-UHFFFAOYSA-N	CC(C)C(=O)c1c(c(Cc2c(c(C)c(c(C(=O)C)c2OC)O)O)c(c2C=CC(C)(C)Oc12)O)O
NPC10659	(3As,7Ar)-3A-Hydroxyhexahydrobenzofuran-6(2H)-One	(3aS,7aR)-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one	CHEMBL463263	25199269	156.08	-0.676	-1.009	-0.186	3.0	1.0	46.53	0.0	2.0	InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h7,10H,1-5H2/t7-,8+/m1/s1	ZCBQZDMJIVJQLX-SFYZADRCSA-N	O=C1CC[C@]2([C@@H](C1)OCC2)O
NPC106591	RQBNSDSKUAGBOI-XOZCFOERSA-N	n.a.	n.a.	n.a.	460.39	-5.262	5.17	6.091	3.0	2.0	49.69	2.0	5.0	InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,27+,28-,29-,30-/m1/s1	RQBNSDSKUAGBOI-XOZCFOERSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@H](CC[C@@]34C)[C@@]3(C)CC[C@H](C(C)(C)O)O3)[C@@]2(C)CC[C@@H]1O
NPC106592	OWMCNWKJRDTTBD-UHFFFAOYSA-N	n.a.	n.a.	24066914	246.02	-5.343	3.078	4.384	1.0	1.0	20.23	2.0	2.0	InChI=1S/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2	OWMCNWKJRDTTBD-UHFFFAOYSA-N	C=CC#Cc1ccc(c2ccc(CO)s2)s1
NPC106601	Cassiatannin A	n.a.	CHEMBL1823107	44610605	1152.25	-4.264	1.791	5.271	24.0	19.0	430.52	6.0	13.0	InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44+,45-,46+,51+,52+,53+,54+,55+,59+,60-/m0/s1	MIKRORKCMXNOCX-IATHEQPCSA-N	Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)c2[C@@H]([C@@H](O)[C@H](Oc2c2c1O[C@@]1(Oc3c([C@H]2[C@H]1O)c(O)cc(c3)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
NPC106603	IAEFJGPZEPGPGJ-HMHVFHPLSA-N	n.a.	n.a.	20056893	236.1	-1.712	0.007	1.245	4.0	1.0	71.44	2.0	2.0	InChI=1S/C40H52O/c1-32(19-12-21-34(3)22-13-23-35(4)24-15-26-37(6)31-41)17-10-11-18-33(2)20-14-25-36(5)28-29-39-38(7)27-16-30-40(39,8)9/h10-15,17-26,28-29,31H,16,27,30H2,1-9H3/b11-10+,19-12+,20-14+,22-13+,24-15+,29-28+,32-17+,33-18+,34-21+,35-23+,36-25+,37-26+	IAEFJGPZEPGPGJ-HMHVFHPLSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=O
NPC106611	HXWZQRICWSADMH-SEHXZECUSA-N	n.a.	n.a.	n.a.	478.33	-3.854	1.918	3.139	6.0	5.0	118.22	5.0	4.0	InChI=1S/C28H46O6/c1-24(2,3)10-9-23(32)27(6,33)22-8-12-28(34)17-13-19(29)18-14-20(30)21(31)15-25(18,4)16(17)7-11-26(22,28)5/h13,16,18,20-23,30-34H,7-12,14-15H2,1-6H3/t16-,18-,20+,21-,22-,23+,25+,26+,27-,28+/m0/s1	HXWZQRICWSADMH-SEHXZECUSA-N	CC(C)(C)CC[C@H]([C@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O
NPC106613	Comosone A	(4R)-4-hydroxy-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one	CHEMBL1773909	52952530	248.18	-3.076	2.979	3.439	2.0	0.0	34.14	4.0	1.0	InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3/t14-/m0/s1	DHMJQJOXFBGZRW-AWEZNQCLSA-N	O[C@H]1C=CC(=O)C(C1)(CC=C(C)C)CC=C(C)C
NPC106625	Asebotin	1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one	CHEMBL490513	11190157	450.15	-3.541	1.175	1.074	10.0	6.0	166.14	8.0	3.0	InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1	PQCIBORQLVRFMR-MIUGBVLSSA-N	OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC106626	TYSOMZQRYGBSKN-UTSLYMIUSA-N	n.a.	n.a.	133568458	380.2	-5.2	5.206	5.721	4.0	1.0	59.67	4.0	5.0	InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m0/s1	TYSOMZQRYGBSKN-UTSLYMIUSA-N	CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H](CCC)[C@@]23C3=C(C=CCC3)C(=O)O2)C(=O)O1
NPC106644	Samaderins A	n.a.	CHEMBL2270648	441807	330.11	-4.012	0.303	0.77	6.0	1.0	89.9	0.0	5.0	InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1	BHRGGWSNTHQGED-QNHMRRABSA-N	O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C=C3[C@]([C@H]1[C@H]2O)(C)C(=O)C=C3C)C
NPC106649	KVDCMKYALKIZID-YOBAHCRPSA-N	n.a.	n.a.	n.a.	264.14	-2.461	1.816	1.592	4.0	1.0	63.6	1.0	2.0	InChI=1S/C15H20O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7-8,10,12-14,17H,3,5-6H2,1-2H3/b9-7+,11-4+/t10-,12-,13-,14+/m0/s1	KVDCMKYALKIZID-YOBAHCRPSA-N	C/C/1=C\[C@@H]2[C@@H](CC/C(=C\C[C@@H]1O)/C=O)[C@H](C)C(=O)O2
NPC106650	JWKRZHJQYDUUNQ-WLNJXQACSA-N	n.a.	n.a.	5317428	250.16	-2.646	2.722	2.049	3.0	2.0	53.6	0.0	3.0	InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10+,11?,14+,15+/m0/s1	JWKRZHJQYDUUNQ-WLNJXQACSA-N	Cc1coc2C[C@H]3CCC([C@H](C)[C@@]3(C)[C@@H](c12)O)O
NPC106653	SPOXASDDFLVHCI-UHFFFAOYSA-N	n.a.	n.a.	45357188	464.46	-6.895	7.026	9.425	2.0	2.0	40.46	15.0	2.0	InChI=1S/C31H58O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h22-31H,7-21H2,1-6H3/q-2	SPOXASDDFLVHCI-UHFFFAOYSA-N	CC(C)CCCC(C)CCCC(C)CCCC(C)CCC1C(C)C(C2CCCCC2C1[O-])[O-]
NPC106659	Mono-O-Demethylcurcumin	(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione	CHEMBL103410	5469426	354.11	-3.333	2.487	2.57	6.0	3.0	104.06	7.0	2.0	InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+	FFRFJIZJLZXEJX-YPCIICBESA-N	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)O)O)ccc1O
NPC106668	Verbenalin	methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate	CHEMBL1080178	73467	388.14	-1.386	-0.497	-0.503	10.0	4.0	151.98	5.0	3.0	InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1	HLXRWTJXGMHOFN-XJSNKYLASA-N	C[C@H]1CC(=O)[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC106669	(2R,3R,4S,5S,6R)-2-[[(2S,4As,10Ar)-5-Hydroxy-7-[(2S)-1-Hydroxypropan-2-Yl]-1,1,4A-Trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-2,3,4,9,10,10A-Hexahydrophenanthren-2-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol	(2R,3R,4S,5S,6R)-2-[[(2S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL503787	24879397	658.32	-2.741	0.357	0.24	14.0	10.0	239.22	8.0	5.0	InChI=1S/C32H50O14/c1-13(10-33)15-9-14-5-6-18-31(2,3)19(45-29-26(41)24(39)21(36)16(11-34)43-29)7-8-32(18,4)20(14)23(38)28(15)46-30-27(42)25(40)22(37)17(12-35)44-30/h9,13,16-19,21-22,24-27,29-30,33-42H,5-8,10-12H2,1-4H3/t13-,16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/m1/s1	KCIQZURWKWOKHQ-SGSUROKZSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCc2c3c(O)c(c(c2)[C@@H](CO)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC106677	Ligurobustoside I	[(2R,3R,4R,5R,6R)-5-hydroxy-6-[(2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL449171	10394166	624.28	-3.282	0.468	1.06	13.0	7.0	204.83	13.0	3.0	InChI=1S/C31H44O13/c1-17(6-5-14-31(3,4)39)13-15-40-29-26(38)28(44-30-25(37)24(36)23(35)18(2)41-30)27(21(16-32)42-29)43-22(34)12-9-19-7-10-20(33)11-8-19/h5,7-14,18,21,23-30,32-33,35-39H,6,15-16H2,1-4H3/b12-9+,14-5-,17-13+/t18-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1	IKDNBBFTJMGDQU-NNPCUNOLSA-N	OC[C@H]1O[C@@H](OC/C=C(/C/C=C\C(O)(C)C)\C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
NPC106692	CTECRPNIWSEFRW-RLCCDNCMSA-N	n.a.	n.a.	11818191	275.15	-1.502	0.945	1.172	4.0	2.0	52.93	1.0	4.0	InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/t11-,15+,16+/m1/s1	CTECRPNIWSEFRW-RLCCDNCMSA-N	COc1cc2c(cc1O)CN1CC[C@]32CC[C@H](C[C@H]13)O
NPC106700	Apigenosylide C	(5'R,9S,10R)-10-decyl-5-hydroxy-5'-methyl-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]spiro[10H-pyrano[2,3-f][1,2]benzodioxine-9,3'-oxolane]-2',4,4'-trione	CHEMBL558750	44232956	712.27	-4.461	3.745	6.103	14.0	5.0	211.65	13.0	6.0	InChI=1S/C37H44O14/c1-3-4-5-6-7-8-9-10-11-22-28-26(50-51-37(22)34(44)19(2)46-36(37)45)17-24(40)29-23(39)16-25(48-33(28)29)20-12-14-21(15-13-20)47-35-32(43)31(42)30(41)27(18-38)49-35/h12-17,19,22,27,30-32,35,38,40-43H,3-11,18H2,1-2H3/t19-,22-,27-,30-,31+,32-,35-,37+/m1/s1	ZJALRPNVJCQEOV-KSUSMGBUSA-N	CCCCCCCCCC[C@@H]1c2c(OO[C@]31C(=O)O[C@@H](C3=O)C)cc(c1c2oc(cc1=O)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
NPC106701	Ardisianosides A	n.a.	CHEMBL374091	16109779	1532.72	-2.397	0.372	-0.512	36.0	21.0	563.28	19.0	13.0	InChI=1S/C70H116O36/c1-64(2)14-15-69-25-94-70(35(69)16-64)13-9-34-66(5)11-10-37(65(3,4)33(66)8-12-67(34,6)68(70,7)17-36(69)77)101-62-55(105-60-50(90)46(86)41(81)29(20-73)97-60)43(83)32(24-93-62)100-63-56(106-57-47(87)38(78)26(76)23-92-57)53(42(82)30(21-74)98-63)103-61-51(91)54(104-59-49(89)45(85)40(80)28(19-72)96-59)52(31(22-75)99-61)102-58-48(88)44(84)39(79)27(18-71)95-58/h26-63,71-91H,8-25H2,1-7H3/t26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,66+,67-,68+,69-,70+/m1/s1	YRTDPWGTGFRWCS-NVSDYHLPSA-N	CC1(C)CC[C@@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@@H](C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]3O)O[C@H]3[C@@H]([C@H]([C@H](CO3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1
NPC106705	OSLLDMMZAKJNKZ-UHFFFAOYSA-N	n.a.	n.a.	9942237	164.13	-0.894	1.693	1.62	2.0	0.0	17.82	1.0	2.0	InChI=1S/C10H16N2/c1-3-9-8(2)11-10-6-4-5-7-12(9)10/h3-7H2,1-2H3	OSLLDMMZAKJNKZ-UHFFFAOYSA-N	CCc1c(C)nc2CCCCn12
NPC10672	MBZYQIZHDWRHKZ-IDWVBSPVSA-N	n.a.	n.a.	n.a.	711.36	-3.969	2.406	3.008	12.0	1.0	154.97	15.0	4.0	InChI=1S/C39H53NO11/c1-21-29(51-31(45)19-28(40(10)11)27-15-13-12-14-16-27)17-18-38(9)33(21)35(49-25(5)43)39(37(7,8)46)20-30(47-23(3)41)22(2)32(39)34(48-24(4)42)36(38)50-26(6)44/h12-16,28-30,33-36,46H,1,17-20H2,2-11H3/p+1/t28-,29-,30-,33-,34+,35-,36-,38+,39-/m0/s1	MBZYQIZHDWRHKZ-IDWVBSPVSA-N	C=C1[C@H](CC[C@]2(C)[C@@H]1[C@@H]([C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C[C@@H](c1ccccc1)[NH+](C)C
NPC106721	NMVFWKLBYUMROT-ANOUOUJLSA-N	n.a.	n.a.	n.a.	564.15	-4.546	-0.173	0.763	14.0	8.0	228.97	5.0	5.0	InChI=1S/C26H28O14/c1-9-18(30)21(33)23(35)26(37-9)39-16-7-15-17(12(28)6-14(38-15)10-2-4-11(27)5-3-10)20(32)24(16)40-25-22(34)19(31)13(29)8-36-25/h2-7,9,13,18-19,21-23,25-27,29-35H,8H2,1H3/t9-,13+,18-,19+,21+,22-,23+,25-,26-/m0/s1	NMVFWKLBYUMROT-ANOUOUJLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc2c(c(=O)cc(c3ccc(cc3)O)o2)c(c1O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)O)O)O)O
NPC106729	QIZDLUWRENVVJW-ALCCZGGFSA-N	n.a.	n.a.	5364494	224.25	-4.91	4.784	7.141	0.0	0.0	0.0	12.0	0.0	InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-16H2,1-2H3/b7-5-	QIZDLUWRENVVJW-ALCCZGGFSA-N	CC/C=C\CCCCCCCCCCCC
NPC106731	LLMCZIBSELEBMK-UKHOTDCGSA-N	n.a.	n.a.	21581293	538.13	-3.556	-0.269	-0.221	14.0	9.0	239.97	5.0	5.0	InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24-/m1/s1	LLMCZIBSELEBMK-UKHOTDCGSA-N	c1cc2c(cc1O)c(=O)c1c(cc(c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)o2
NPC106739	4-[(1S,2R,3R)-4-(1,3-Benzodioxol-5-Yl)-1-Hydroxy-2,3-Dimethylbutyl]-2-Methoxyphenol	4-[(1S,2R,3R)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol	CHEMBL253433	44447179	344.16	-4.451	4.015	3.866	5.0	2.0	68.15	6.0	3.0	InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20+/m1/s1	GSIZVLCQLAZSSP-IZDJOXEWSA-N	COc1cc(ccc1O)[C@H]([C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C)O
NPC106740	MUVGVMUWMAGNSY-BRSGZFOASA-N	n.a.	n.a.	n.a.	382.19	-4.269	2.639	2.725	6.0	1.0	67.87	5.0	4.0	InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19+,22+/m0/s1	MUVGVMUWMAGNSY-BRSGZFOASA-N	C=C[C@H]1CN2CC[C@@]3(c4ccccc4N=C3O)[C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC106741	UWIBDEQRXHODSE-UHFFFAOYSA-N	n.a.	n.a.	5322092	474.26	-4.705	2.545	4.317	7.0	0.0	91.43	12.0	2.0	InChI=1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)14(8-6-7(19)4-5-9(8)20)27-15(10)17(25-2)18(16)26-3/h4-6,19-20,22-23H,1-3H3	UWIBDEQRXHODSE-UHFFFAOYSA-N	COc1c(c2c(=O)c(c(c3cc(ccc3O)O)oc2c(c1OC)OC)O)O
NPC106753	CLVUFWXGNIFGNC-QTSLKERKSA-N	n.a.	n.a.	159496	193.1	0.043	-2.085	-2.496	6.0	6.0	113.18	2.0	1.0	InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1	CLVUFWXGNIFGNC-QTSLKERKSA-N	C([C@@H]1[C@H](C([C@H]([C@@H](CO)N1)O)O)O)O
NPC106764	XDAXWJHQKZRSEY-PUIGDTLISA-N	n.a.	n.a.	102000758	640.2	-2.015	-0.343	-0.25	16.0	10.0	265.52	11.0	4.0	InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1	XDAXWJHQKZRSEY-PUIGDTLISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OC[C@@H](c2ccc(c(c2)O)O)O)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC106780	Deoxyuridine	1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione	CHEMBL353955	13712	228.07	-0.339	-1.245	-1.431	7.0	3.0	104.55	2.0	2.0	InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1	MXHRCPNRJAMMIM-SHYZEUOFSA-N	OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)O
NPC106786	Thalifendine	n.a.	CHEMBL491544	5321913	351.17	-1.637	1.075	0.796	7.0	2.0	96.3	1.0	3.0	InChI=1S/C19H15NO4.ClH/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21;/h2-3,6-9H,4-5,10H2,1H3;1H	QKDAYMOWDPMRHC-UHFFFAOYSA-N	COC1=C2C=N3=C(C=C2C=CC1=O)c1cc2c(cc1CC3)OCO2.Cl
NPC106791	BCJMNZRQJAVDLD-CQRYIUNCSA-N	n.a.	CHEMBL496894	5281743	780.28	-2.808	-0.114	0.577	18.0	10.0	291.82	15.0	5.0	InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1	BCJMNZRQJAVDLD-CQRYIUNCSA-N	C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
NPC106792	JPQFUHCOKXIWBB-MIBAYGRRSA-N	n.a.	n.a.	156000	411.98	-5.335	4.022	4.818	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15+/m1/s1	JPQFUHCOKXIWBB-MIBAYGRRSA-N	C=C1C[C@H]([C@H](C(C)(C)[C@@]21CC[C@@](C)([C@H](C2)Cl)Br)Br)O
NPC106814	UBQCFEASTTXIKB-UHFFFAOYSA-N	n.a.	n.a.	5320433	444.2	-4.192	3.244	3.169	6.0	2.0	84.5	13.0	3.0	InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)	UBQCFEASTTXIKB-UHFFFAOYSA-N	CC(=NC(Cc1ccccc1)COC(=O)C(Cc1ccccc1)N=C(c1ccccc1)O)O
NPC106818	DPVXAVLHDIAHDO-CVIHBIPCSA-N	n.a.	CHEMBL540151	n.a.	140.12	-2.303	2.142	2.793	1.0	0.0	17.07	4.0	0.0	InChI=1S/C37H48O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,21,26,29-36,38-42,45-49H,8-13,16-17H2,1H3/b7-4+/t18-,21-,26+,29-,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1	DPVXAVLHDIAHDO-CVIHBIPCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](COC(=O)C[C@]2(CC[C@@H](CC2)O)O)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC106819	2,6-Dimethylhept-5-Enal	2,6-dimethylhept-5-enal	CHEMBL3184983	61016	227.07	-2.657	1.009	1.308	5.0	2.0	78.56	1.0	3.0	InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3	YGFGZTXGYTUXBA-UHFFFAOYSA-N	O=CC(CCC=C(C)C)C
NPC106827	OYTCTPHTVUEGCL-UHFFFAOYSA-N	n.a.	n.a.	74413484	370.13	-1.613	0.206	-0.401	9.0	4.0	134.91	7.0	2.0	InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3	OYTCTPHTVUEGCL-UHFFFAOYSA-N	COc1cc(C=CC=O)cc(c1OC1C(C(C(C(CO)O1)O)O)O)OC
NPC106840	Yunaconitine	n.a.	CHEMBL2227789	6918110	296.24	-3.836	2.969	5.17	3.0	1.0	54.37	15.0	0.0	InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1	LLEMSCWAKNQHHA-SQJQOUDQSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6OC(=O)c5ccc(cc5)OC)([C@@H]([C@@H]([C@H]23)OC)C14)OC(=O)C)OC)O)OC)O
NPC106849	QWWWBLPKYYPPLX-VRNJEXTASA-N	n.a.	n.a.	n.a.	498.12	-0.856	-1.365	-1.78	16.0	8.0	251.36	4.0	4.0	InChI=1S/C18H26O16/c1-2-3(19)5(21)12-17(29-2)34-13-9(8(24)11(15(27)28)32-18(13)33-12)30-16-7(23)4(20)6(22)10(31-16)14(25)26/h2-13,16-24H,1H3,(H,25,26)(H,27,28)/t2-,3-,4-,5+,6-,7+,8+,9-,10-,11-,12+,13+,16+,17+,18+/m0/s1	QWWWBLPKYYPPLX-VRNJEXTASA-N	C[C@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](C(=O)O)O[C@@H]1O2)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O
NPC106855	ZCXZCIHPPHXGFL-VNQBEFROSA-N	n.a.	n.a.	497201	288.14	-3.85	2.929	2.683	4.0	1.0	59.67	2.0	4.0	InChI=1S/C17H20O4/c1-7-10-5-11(10)17(4)6-12-13(8(2)16(19)21-12)15(14(7)17)20-9(3)18/h10-12,14-15H,1,5-6H2,2-4H3/t10-,11-,12+,14-,15+,17+/m1/s1	ZCXZCIHPPHXGFL-VNQBEFROSA-N	C=C1[C@H]2C[C@H]2[C@]2(C)C[C@H]3C(=C(C)C(=O)O3)[C@@H]([C@@H]12)OC(=O)C
NPC106857	JSHYQFFZRQCDTK-UHFFFAOYSA-N	n.a.	n.a.	597086	254.12	-1.164	-0.813	0.898	5.0	1.0	88.51	4.0	1.0	InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18)	JSHYQFFZRQCDTK-UHFFFAOYSA-N	CC(=O)C(CC(=O)O)C1=C(CC(C)(C)CC1=O)O
NPC106858	OFEAQJRUNQFNFH-SZPPARACSA-N	n.a.	n.a.	101059286	451.2	-4.001	2.481	1.808	7.0	2.0	101.93	14.0	1.0	InChI=1S/C23H33NO6S/c1-18(6-5-7-19(2)17-25)11-14-30-21-9-8-20(16-22(21)29-3)10-13-24-23(26)12-15-31(4,27)28/h7-9,11-12,15-16,25H,5-6,10,13-14,17H2,1-4H3,(H,24,26)/b15-12+,18-11+,19-7+	OFEAQJRUNQFNFH-SZPPARACSA-N	C/C(=C\COc1ccc(CCN=C(/C=C/S(=O)(=O)C)O)cc1OC)/CC/C=C(\C)/CO
NPC106872	Methyl 12-Hydroxyoctadecanoate	methyl 12-hydroxyoctadecanoate	CHEMBL2139695	8840	624.22	-3.788	1.376	3.345	12.0	2.0	171.96	11.0	5.0	InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3	RVWOWEQKPMPWMQ-UHFFFAOYSA-N	CCCCCCC(CCCCCCCCCCC(=O)OC)O
NPC10689	HKEAFJYKMMKDOR-DTYSYODJSA-N	n.a.	n.a.	53384442	416.11	-3.815	0.979	0.167	9.0	6.0	160.82	3.0	4.0	InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14?,17-,18?,19+,21+/m1/s1	HKEAFJYKMMKDOR-DTYSYODJSA-N	c1cc(ccc1c1coc2c(ccc(c2[C@H]2[C@H](C([C@@H](C(CO)O2)O)O)O)O)c1=O)O
NPC106900	OEJLZKSNBNTNEI-BYOQWPBPSA-N	n.a.	n.a.	n.a.	306.26	-4.277	4.365	4.6	2.0	2.0	40.46	1.0	2.0	InChI=1S/C20H34O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8-9,11,14,16-18,21-22H,6-7,10,12-13H2,1-5H3/b11-9+,15-8+/t14-,16-,17+,18-,20+/m1/s1	OEJLZKSNBNTNEI-BYOQWPBPSA-N	C[C@@H]1CC/C=C(\C)/C[C@@H]([C@H]2[C@@H](CC[C@]2(C)/C=C/1)C(C)(C)O)O
NPC106912	Aculeatins B	(2R,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.5^{8}.2^{6}]pentadeca-9,12-dien-11-one	CHEMBL403750	10454731	256.11	-3.198	3.29	3.629	3.0	2.0	49.69	1.0	3.0	InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3/t23-,24-,26+/m1/s1	UAFRNLHPKTXIOW-MZKUHISZSA-N	CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(O1)CCC1(O2)C=CC(=O)C=C1
NPC106914	(2S)-4,7-Dihydroxy-8-Methylflavan	(2S)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol	CHEMBL251978	442361	402.17	-4.386	3.078	2.794	7.0	1.0	83.45	8.0	3.0	InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1	GDHZZZRERDPSTA-HNNXBMFYSA-N	Cc1c(ccc2CC[C@@H](c3ccc(cc3)O)Oc12)O
NPC106918	BRMFFEZRHCLFKV-DRCTWCGVSA-N	n.a.	n.a.	5318657	248.14	-2.125	1.028	1.834	3.0	1.0	54.37	2.0	2.0	InChI=1S/C15H20O3/c1-9-3-4-11(10(2)15(17)18)7-12-8-13(16)5-6-14(9)12/h8-9,11,14H,2-7H2,1H3,(H,17,18)/p-1/t9-,11+,14+/m0/s1	BRMFFEZRHCLFKV-DRCTWCGVSA-N	C[C@H]1CC[C@H](CC2=CC(=O)CC[C@H]12)C(=C)C(=O)[O-]
NPC106920	(3R,4R)-3-(4-Hydroxy-3-Methoxybenzyl)-4-(3,4,5-Trimethoxybenzyl)Dihydrofuran-2(3H)-One	(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one	CHEMBL3578258	10069677	284.09	-1.357	-0.207	-0.701	6.0	2.0	82.63	5.0	2.0	InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)8-16-15(12-29-22(16)24)7-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1	DRHBSAJKORZXET-JKSUJKDBSA-N	COc1cc(ccc1O)C[C@@H]1[C@@H](Cc2cc(c(c(c2)OC)OC)OC)COC1=O
NPC106929	PXWLGDFWHKBCAO-UHFFFAOYSA-N	n.a.	n.a.	556729	176.16	-5.576	3.925	4.076	0.0	0.0	0.0	0.0	3.0	InChI=1S/C13H20/c1-9-12-6-3-7-13(9)11-5-2-4-10(12)8-11/h10-13H,1-8H2	PXWLGDFWHKBCAO-UHFFFAOYSA-N	C=C1C2CCCC1C1CCCC2C1
NPC106937	Psilocybine	[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate	CHEMBL194378	10624	656.27	-2.691	-0.096	-0.486	15.0	11.0	259.45	14.0	4.0	InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)	QVDSEJDULKLHCG-UHFFFAOYSA-N	CN(CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)C
NPC106944	Plantagineoside B	(2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(5S)-5-hydroxy-7-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL2159606	71449654	356.13	-3.71	3.035	3.999	6.0	4.0	107.22	3.0	3.0	InChI=1S/C31H44O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,17,22-42H,1-5,8,13-14H2/t17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+/m0/s1	GPTLRCCVBQZPIL-BTNSERKDSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCCC[C@@H](CCc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC106950	UMELIPOCPCVHGJ-DAIUHFASSA-N	n.a.	n.a.	10350603	850.51	-4.532	4.185	4.487	14.0	7.0	221.9	11.0	7.0	InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25?,26-,27?,28?,29+,30-,31+,32+,33+,34-,35-,36+,38-,39-,43+,44-,45-,46+/m1/s1	UMELIPOCPCVHGJ-DAIUHFASSA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C2(C)C)O1)O)O)O
NPC106952	NXAOPHXQGPBAHR-OEXQSEKGSA-N	n.a.	n.a.	10453000	390.2	-3.856	2.829	2.851	6.0	2.0	93.06	7.0	3.0	InChI=1S/C22H30O6/c1-13(2)22-12-11-21(4,10-9-14(3)23)18(22)17(20(26)28-22)27-19(25)15-5-7-16(24)8-6-15/h5-8,13,17-18,20,24,26H,9-12H2,1-4H3/t17-,18?,20-,21+,22-/m1/s1	NXAOPHXQGPBAHR-OEXQSEKGSA-N	CC(C)[C@]12CC[C@](C)(CCC(=O)C)C1[C@H]([C@H](O)O2)OC(=O)c1ccc(cc1)O
NPC106967	JUQOFHFHZAKXEM-HNNXBMFYSA-N	n.a.	n.a.	n.a.	266.15	-3.217	2.766	3.056	4.0	1.0	55.76	6.0	1.0	InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3/t15-/m0/s1	JUQOFHFHZAKXEM-HNNXBMFYSA-N	CC(C)C(=O)OC[C@@](C)(c1ccc(C)cc1O)OC
NPC10697	FVWJYYTZTCVBKE-MHYAHYFVSA-N	n.a.	n.a.	7067839	442.38	-5.529	5.175	6.0	2.0	2.0	40.46	2.0	5.0	InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1	FVWJYYTZTCVBKE-MHYAHYFVSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@H]5CC[C@@]34C)O)[C@@H]12)CO
NPC106976	Sigmoidin B	(2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one	CHEMBL229454	73205	338.15	-4.188	3.798	4.371	4.0	1.0	55.76	4.0	3.0	InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3/t17-/m0/s1	SFQIGPZCFNTPOD-KRWDZBQOSA-N	CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)C
NPC106985	Deoxyxanthoangelol H	(E)-3-(4-hydroxyphenyl)-1-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one	CHEMBL507293	44566285	221.21	-3.265	3.282	2.961	1.0	2.0	26.02	1.0	1.0	InChI=1S/C21H22O4/c1-21(2)13-12-17-19(24-3)11-9-16(20(17)25-21)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,22H,12-13H2,1-3H3/b10-6+	WFYQZYWGEYJLJY-UXBLZVDNSA-N	COc1ccc(c2c1CCC(O2)(C)C)C(=O)/C=C/c1ccc(cc1)O
NPC106986	XENNDAKNPKZKFC-BGRCLHOASA-N	n.a.	n.a.	51002763	330.18	-4.869	4.189	4.334	4.0	1.0	63.6	1.0	4.0	InChI=1S/C20H26O4/c1-11(2)13-10-19-9-7-14-12(6-5-8-18(14,3)4)16(19)24-17(22)20(19,23)15(13)21/h6,10-11,14,16,23H,5,7-9H2,1-4H3/t14-,16-,19-,20-/m1/s1	XENNDAKNPKZKFC-BGRCLHOASA-N	CC(C)C1=C[C@]23CC[C@@H]4C(=CCCC4(C)C)[C@H]2OC(=O)[C@@]3(C1=O)O
NPC106992	NZSCHTYUGUVLHG-UITAMQMPSA-N	n.a.	n.a.	5321104	234.16	-4.017	3.677	3.792	2.0	1.0	37.3	4.0	4.0	InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5-	NZSCHTYUGUVLHG-UITAMQMPSA-N	C/C(=C/CCC1(C)C2CC3C(C2)C13C)/C(=O)O
NPC107014	AEMOLEFTQBMNLQ-DTEWXJGMSA-N	n.a.	n.a.	441476	194.04	-0.036	-1.875	-1.977	7.0	5.0	127.45	1.0	1.0	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1	AEMOLEFTQBMNLQ-DTEWXJGMSA-N	[C@@H]1([C@H]([C@@H](C(=O)O)O[C@H]([C@@H]1O)O)O)O
NPC107015	CNPVJWYWYZMPDS-UHFFFAOYSA-N	n.a.	n.a.	23415	156.19	-6.001	4.859	5.959	0.0	0.0	0.0	7.0	0.0	InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3	CNPVJWYWYZMPDS-UHFFFAOYSA-N	CCCCCCCCC(C)C
NPC107039	Roburic Acid	3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid	CHEMBL3289101	12315005	402.35	-5.537	5.597	6.328	2.0	2.0	40.46	5.0	4.0	InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1	RPPYCVULPFKBOG-CSHKLQQTSA-N	OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(=C)C
NPC10706	NEZWSGYJWODBOY-YFKXNZDYSA-N	n.a.	n.a.	5318945	204.19	-5.819	4.689	4.739	0.0	0.0	0.0	0.0	3.0	InChI=1S/C32H50O5/c1-18(2)27(36)23(34)16-19(3)21-10-14-31(8)22(21)17-24(37-20(4)33)28-30(7)13-12-26(35)29(5,6)25(30)11-15-32(28,31)9/h19,23-25,27-28,34,36H,1,10-17H2,2-9H3/t19-,23+,24+,25?,27+,28+,30+,31+,32+/m1/s1	NEZWSGYJWODBOY-YFKXNZDYSA-N	C=C(C)[C@@H]([C@H](C[C@@H](C)C1=C2C[C@@H]([C@H]3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@]3(C)[C@@]2(C)CC1)OC(=O)C)O)O
NPC107066	BOCRVBHCAQGQNQ-GEVWAFFVSA-N	n.a.	n.a.	11803490	808.42	-5.387	2.941	3.873	15.0	2.0	168.29	9.0	8.0	InChI=1S/C42H64O15/c1-20-37(44)29(46-6)14-34(51-20)56-39-22(3)53-35(16-31(39)48-8)57-38-21(2)52-33(15-30(38)47-7)54-28-13-24-10-11-25-26(41(24,4)17-27(28)43)12-9-23-18-49-42(5)36(23)32(19-50-42)55-40(25)45/h10,18,20-22,25-39,43-44H,9,11-17,19H2,1-8H3/t20-,21-,22+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,39-,41+,42+/m1/s1	BOCRVBHCAQGQNQ-GEVWAFFVSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1CC2=CC[C@@H]3[C@H](CCC4=CO[C@]5(C)[C@H]4[C@@H](CO5)OC3=O)[C@@]2(C)C[C@H]1O)OC)O
NPC107069	CMMSHXJIVVKGEQ-NADQPTSTSA-N	n.a.	n.a.	n.a.	392.22	-4.621	2.845	3.716	6.0	0.0	77.66	5.0	3.0	InChI=1S/C22H32O6/c1-14(2)22-12-10-15(19(23)25-4)7-6-11-21(3)17(27-21)9-8-16(20(24)26-5)13-18(22)28-22/h7,13-14,17-18H,6,8-12H2,1-5H3/b15-7-,16-13+/t17-,18-,21-,22+/m1/s1	CMMSHXJIVVKGEQ-NADQPTSTSA-N	CC(C)[C@@]12CC/C(=C/CC[C@]3(C)[C@@H](CC/C(=C\[C@H]1O2)/C(=O)OC)O3)/C(=O)OC
NPC107070	OPBSKOXPQSRNGB-NSHDSACASA-N	n.a.	n.a.	71620318	286.12	-3.801	2.468	2.626	4.0	3.0	69.92	2.0	3.0	InChI=1S/C17H18O4/c1-21-17-8-14-11(9-18)3-2-10-6-12(19)4-5-13(10)15(14)7-16(17)20/h4-8,11,18-20H,2-3,9H2,1H3/t11-/m0/s1	OPBSKOXPQSRNGB-NSHDSACASA-N	COc1cc2[C@@H](CCc3cc(ccc3-c2cc1O)O)CO
NPC107075	RSXVIHBKQWNVAY-VFNNOXKTSA-N	n.a.	n.a.	n.a.	216.12	-2.754	1.86	2.262	2.0	2.0	40.46	5.0	0.0	InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h8-9,14-16H,10-13H2,1H3/b9-8+/t14-/m0/s1	RSXVIHBKQWNVAY-VFNNOXKTSA-N	CC#CC#CC#C/C=C/CC[C@@H](CCO)O
NPC10709	BVQWLNLTCUTXBO-MIGBRYPXSA-N	n.a.	n.a.	n.a.	412.33	-5.4	4.963	5.608	2.0	1.0	37.3	5.0	4.0	InChI=1S/C21H34O3/c1-7-19(3,23)14-11-16-15(2)9-10-17-20(16,4)12-8-13-21(17,5)18(22)24-6/h7,16-17,23H,1-2,8-14H2,3-6H3/t16-,17+,19+,20+,21+/m0/s1	BVQWLNLTCUTXBO-MIGBRYPXSA-N	C=C[C@](C)(CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC)O
NPC107091	Pinitol	n.a.	CHEMBL493737	n.a.	150.07	-2.093	1.834	2.078	2.0	0.0	26.3	2.0	1.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1	DSCFFEYYQKSRSV-KLJZZCKASA-N	CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O
NPC107101	(4-Methylphenyl) Acetate	(4-methylphenyl) acetate	CHEMBL501246	8797	300.06	-4.122	2.575	3.606	6.0	3.0	104.06	1.0	3.0	InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	CC(=O)Oc1ccc(cc1)C
NPC107102	QJSIPUGXYKUMHM-UHFFFAOYSA-N	n.a.	n.a.	5319432	298.16	-4.411	2.903	4.13	3.0	2.0	49.69	2.0	3.0	InChI=1S/C19H22O3/c1-10-9-13-5-6-14-11(2)16(20)8-7-15(14)18(13)17(19(10)21)12(3)22-4/h7-9,12,20-21H,5-6H2,1-4H3	QJSIPUGXYKUMHM-UHFFFAOYSA-N	Cc1cc2CCc3c(C)c(ccc3-c2c(C(C)OC)c1O)O
NPC107107	XQUFDDXBHJINGZ-UMWQONCDSA-N	n.a.	n.a.	10067054	360.14	-1.101	-0.965	-0.895	9.0	5.0	145.91	4.0	3.0	InChI=1S/C16H24O9/c1-16(22)3-2-8-7(4-17)6-23-14(10(8)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6,8-15,18-22H,2-3,5H2,1H3/t8?,9-,10?,11-,12+,13-,14+,15+,16+/m1/s1	XQUFDDXBHJINGZ-UMWQONCDSA-N	C[C@@]1(CCC2C(=CO[C@H](C12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C=O)O
NPC107109	6-O-Methylalaternin	1,2,8-trihydroxy-6-methoxy-3-methylanthracene-9,10-dione	CHEMBL556684	177458	502.18	-3.802	1.984	2.805	10.0	3.0	133.14	5.0	5.0	InChI=1S/C16H12O6/c1-6-3-8-12(16(21)13(6)18)15(20)11-9(14(8)19)4-7(22-2)5-10(11)17/h3-5,17-18,21H,1-2H3	IOPGGNYCFGEWPF-UHFFFAOYSA-N	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O
NPC107110	LKDWBLMHMZGRGJ-XPYWRKITSA-N	n.a.	n.a.	101730875	674.18	-2.671	0.706	2.235	16.0	7.0	263.88	16.0	3.0	InChI=1S/C20H22N2O3/c1-3-12-11-22-9-8-19-15-10-13(23)4-5-16(15)21-20(19,22)7-6-14(12)17(19)18(24)25-2/h3-5,10,14,17H,6-9,11H2,1-2H3/b12-3+/t14-,17?,19-,20+/m0/s1	LKDWBLMHMZGRGJ-XPYWRKITSA-N	C/C=C/1\CN2CC[C@]34C5=CC(=O)C=CC5=N[C@]24CC[C@@H]1C3C(=O)OC
NPC107111	QUMSUJWRUHPEEJ-UHFFFAOYSA-N	n.a.	n.a.	16418	84.06	-0.387	0.855	0.697	1.0	0.0	17.07	3.0	0.0	InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2	QUMSUJWRUHPEEJ-UHFFFAOYSA-N	C=CCCC=O
NPC107122	PMRMCTRIVCIICU-LQPGMRSMSA-N	n.a.	n.a.	6434062	136.13	-2.909	2.726	2.681	0.0	0.0	0.0	3.0	0.0	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-9H,1H2,2-4H3/b7-6+,10-8+	PMRMCTRIVCIICU-LQPGMRSMSA-N	C=C/C(=C/C=C/C(C)C)/C
NPC107127	RFWHVAYSAVHGRZ-UBMCIHALSA-L	n.a.	n.a.	n.a.	620.31	-1.07	3.416	2.434	9.0	3.0	147.43	10.0	5.0	InChI=1S/C30H52O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h19-25,31H,7-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/p-2/t20-,21+,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1	RFWHVAYSAVHGRZ-UBMCIHALSA-L	CC(C)C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(COS(=O)(=O)[O-])[C@H](CC[C@]54C[C@@]35CC[C@]12C)OS(=O)(=O)[O-])O
NPC107135	4-Azaniumylbenzenesulfonate	4-azaniumylbenzenesulfonate	CHEMBL1566888	5232424;8479	611.38	-2.958	1.718	3.589	12.0	0.0	139.83	5.0	1.0	InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)	HVBSAKJJOYLTQU-UHFFFAOYSA-N	Nc1ccc(cc1)S(=O)(=O)O
NPC107138	BZCYMOOQNNLDTQ-UHFFFAOYSA-N	n.a.	n.a.	535386	236.18	-3.015	2.379	2.501	2.0	2.0	40.46	2.0	2.0	InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h12-13,16-17H,2,4-9H2,1,3H3	BZCYMOOQNNLDTQ-UHFFFAOYSA-N	CC1=C2CC(CCC2(C)CC(C1)O)C(=C)CO
NPC107144	WNDAONQOFISAOL-PFUKGYBLSA-N	n.a.	n.a.	24893576	662.4	-4.496	3.257	3.664	10.0	4.0	144.14	5.0	8.0	InChI=1S/C37H58O10/c1-19(38)44-28-26-27(33(7)14-16-37(46-26,47-33)31(4,5)42)32(6)13-15-36-18-35(36)12-11-23(45-29-25(41)24(40)20(39)17-43-29)30(2,3)21(35)9-10-22(36)34(28,32)8/h20-29,39-42H,9-18H2,1-8H3/t20-,21?,22?,23+,24+,25-,26-,27?,28+,29+,32?,33+,34-,35-,36+,37+/m1/s1	WNDAONQOFISAOL-PFUKGYBLSA-N	CC(=O)O[C@H]1[C@H]2C(C3(C)CC[C@]45C[C@]65CC[C@@H](C(C)(C)C6CCC4[C@]13C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@]1(C)CC[C@](C(C)(C)O)(O2)O1
NPC107151	HODWUFMHAGVDJY-AATRIKPKSA-N	n.a.	n.a.	15628171	226.16	-2.359	1.634	1.142	3.0	3.0	60.69	2.0	1.0	InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8,11-12,14-16H,7H2,1-4H3/b6-5+	HODWUFMHAGVDJY-AATRIKPKSA-N	CC(/C=C/C1=C(C)C(C(CC1(C)C)O)O)O
NPC107152	KXKAQNZWMODXGL-MWJKMEIESA-N	n.a.	n.a.	n.a.	444.11	-4.315	0.403	2.273	10.0	6.0	177.89	2.0	6.0	InChI=1S/C22H20O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h3,6-7,10-11,23,28-30H,4-5H2,1-2H3,(H,24,25)/t6-,7+,10+,11+,22+/m0/s1	KXKAQNZWMODXGL-MWJKMEIESA-N	C[C@H]1C2=C(C=C(CC(=O)O)O1)C(=O)c1c(C2=O)c(c2c([C@H]3C[C@H]([C@@]2([C@@H](C)O3)O)O)c1O)O
NPC10716	Enniatin J1	(3S,6R,9S,12R,15S,18R)-3,4,10,16-tetramethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	CHEMBL455737	11814110	743.08	-0.291	-2.208	-3.708	24.0	8.0	362.03	13.0	5.0	InChI=1S/C31H53N3O9/c1-15(2)21-30(39)42-23(17(5)6)26(35)32(12)20(11)29(38)41-24(18(7)8)27(36)33(13)22(16(3)4)31(40)43-25(19(9)10)28(37)34(21)14/h15-25H,1-14H3/t20-,21-,22-,23+,24+,25+/m0/s1	IEUFDXNGDNWAKU-MAKNZWJESA-N	CC([C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)C(C)C)C(C)C)C)C)C(C)C)C
NPC107161	(6Ar,11Ar)-3,8-Dihydroxy-9,10-Dimethoxypterocarpan	(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol	CHEMBL1215502	46918735	438.2	-3.559	4.073	6.214	6.0	3.0	96.22	7.0	3.0	InChI=1S/C17H16O6/c1-20-16-12(19)6-10-11-7-22-13-5-8(18)3-4-9(13)14(11)23-15(10)17(16)21-2/h3-6,11,14,18-19H,7H2,1-2H3/t11-,14-/m0/s1	CHQXHOMGCLNJIG-FZMZJTMJSA-N	COc1c(cc2[C@@H]3COc4cc(ccc4[C@@H]3Oc2c1OC)O)O
NPC107166	UYLFTJMQPWWDCW-MHWRWJLKSA-N	n.a.	n.a.	11291664	370.21	-3.574	4.997	6.616	4.0	2.0	66.76	7.0	2.0	InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+	UYLFTJMQPWWDCW-MHWRWJLKSA-N	CC(=CCC/C(=C/CCC1(C)C=Cc2c(cc(C)c(c2O)C(=O)O)O1)/C)C
NPC107173	RSQSQJNRHICNNH-WTVOOMFRSA-N	n.a.	n.a.	443457	334.18	-2.813	2.444	2.163	5.0	1.0	72.83	3.0	2.0	InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17?,18+,19-/m1/s1	RSQSQJNRHICNNH-WTVOOMFRSA-N	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC[C@@H](C(C)([C@H]1[C@@H]3C(=O)O)C(=O)O2)O
NPC107177	Leachianone A	(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one	CHEMBL453642	44593449	902.49	-2.967	2.486	1.612	18.0	10.0	276.14	9.0	9.0	InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1	YLTPWCZXKJSORQ-GYCJOSAFSA-N	CC(=CC[C@H](Cc1c(cc(c2C(=O)C[C@@H](c3ccc(cc3OC)O)Oc12)O)O)C(=C)C)C
NPC107178	LRUPHZKESQXHEJ-UHFFFAOYSA-N	n.a.	n.a.	5318063	315.26	-4.368	4.072	4.078	2.0	1.0	29.1	2.0	4.0	InChI=1S/C21H33NO/c1-4-15-16-7-8-19-17(18(16)12-20(15)23)6-5-13-11-14(22-3)9-10-21(13,19)2/h5,14-19,22H,4,6-12H2,1-3H3	LRUPHZKESQXHEJ-UHFFFAOYSA-N	CCC1C2CCC3C(CC=C4CC(CCC34C)NC)C2CC1=O
NPC107180	LFHSZRTUBXHYFX-SYALNFSTSA-N	n.a.	n.a.	101026889	426.18	-4.443	1.119	1.594	8.0	2.0	99.54	4.0	7.0	InChI=1S/C22H26O10/c1-29-13-8-11(30-22-19(28)18(27)17(26)14(9-23)31-22)7-12(24)15(13)20-21(32-20)16(25)10-5-3-2-4-6-10/h2-8,14,16-28H,9H2,1H3/t14-,16+,17-,18+,19-,20+,21+,22-/m1/s1	LFHSZRTUBXHYFX-SYALNFSTSA-N	COc1cc(cc(c1[C@H]1[C@H]([C@H](c2ccccc2)O)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC107183	KPLJENFVVZWBMN-JJRVBVJISA-N	n.a.	n.a.	10448571	318.11	-3.445	1.366	1.387	6.0	0.0	78.9	6.0	3.0	InChI=1S/C17H18O6/c1-11(18)8-17-14(7-15(19)23-17)13(10-22-17)9-21-16(20)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14+,17+/m0/s1	KPLJENFVVZWBMN-JJRVBVJISA-N	CC(=O)C[C@@]12[C@H](CC(=O)O2)[C@@H](COC(=O)c2ccccc2)CO1
NPC107192	WCTFNFXLZNQINE-MQKGVAGOSA-N	n.a.	n.a.	102317173	422.19	-3.459	0.053	0.565	8.0	4.0	133.52	3.0	6.0	InChI=1S/C22H30O8/c1-10-12-6-13(24)15-20-9-30-22(28,21(15,7-12)17(10)26)18(27)16(20)19(3,5-4-14(20)25)8-29-11(2)23/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3/t12-,13-,14-,15+,16-,18+,19+,20+,21+,22-/m1/s1	WCTFNFXLZNQINE-MQKGVAGOSA-N	C=C1[C@@H]2C[C@H]([C@H]3[C@]45CO[C@]([C@H]([C@@H]5[C@@](C)(CC[C@H]4O)COC(=O)C)O)([C@]3(C2)C1=O)O)O
NPC107197	Omubioside	3-[2,2-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-6-yl]propanoic acid	CHEMBL1928406	56602471	584.37	-5.28	4.16	6.157	7.0	2.0	110.13	14.0	4.0	InChI=1S/C26H36O14/c1-26(2)8-7-12-13(40-26)5-3-11(4-6-16(28)29)23(12)39-25-22(35)20(33)18(31)15(38-25)10-36-24-21(34)19(32)17(30)14(9-27)37-24/h3,5,7-8,14-15,17-22,24-25,27,30-35H,4,6,9-10H2,1-2H3,(H,28,29)/t14-,15-,17-,18-,19+,20+,21-,22-,24-,25+/m1/s1	NQAQCZORTDQVFT-LMYULTQQSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(CCC(=O)O)ccc4c3C=CC(O4)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC10720	CFUPNMDNSQIWBB-MTLBRCJSSA-N	n.a.	n.a.	6443977	390.24	-3.532	3.0	3.571	5.0	0.0	69.67	8.0	2.0	InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15?,17-,18-,20+,22+,23-/m1/s1	CFUPNMDNSQIWBB-MTLBRCJSSA-N	CC/C(=C/C(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2[C@H](CC(=O)[C@@H]2C(C)OC(=O)C)C1=C)/C
NPC107206	CVMWCRDXSQGRSJ-UHFFFAOYSA-N	n.a.	n.a.	3017257	210.2	-4.178	3.998	4.606	1.0	0.0	17.07	0.0	1.0	InChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3	CVMWCRDXSQGRSJ-UHFFFAOYSA-N	CC1CCCCCCCCCCC(=O)C1
NPC10721	NFCYJOSYKJZRIJ-UHNTWSMTSA-N	n.a.	CHEMBL2375790	73351893	145.07	-0.195	-1.04	-2.718	4.0	3.0	69.56	1.0	1.0	InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(37)42-35-30(33(35,6)7)27-19-24(20-36)18-25-26(17-22(4)29(25)38)34(27,40)23(5)31(35)41-32(39)21(3)9-2/h9,17,19,23,25-27,30-31,36,40H,8,10-16,18,20H2,1-7H3/b21-9+/t23-,25-,26-,27+,30-,31-,34+,35-/m1/s1	NFCYJOSYKJZRIJ-UHNTWSMTSA-N	CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(C[C@@H]4[C@@H](C=C(C)C4=O)[C@]3([C@H](C)[C@H]1OC(=O)/C(=C/C)/C)O)CO)C2(C)C
NPC107217	QTUQDUHMDWLQMG-OLRINKBESA-M	n.a.	n.a.	n.a.	522.19	-2.013	2.07	1.929	9.0	1.0	132.64	5.0	6.0	InChI=1S/C26H34O9S/c1-14(27)33-22-21(15-4-7-20(28)32-13-15)25(3)11-9-18-19(26(25)23(22)34-26)6-5-16-12-17(35-36(29,30)31)8-10-24(16,18)2/h4,7,13,16-19,21-23H,5-6,8-12H2,1-3H3,(H,29,30,31)/p-1/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1	QTUQDUHMDWLQMG-OLRINKBESA-M	CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)OS(=O)(=O)[O-])[C@]32[C@@H]1O3
NPC107218	OTJMSWBNEUNNEW-AWEZNQCLSA-N	n.a.	n.a.	n.a.	368.13	-4.215	3.413	3.619	6.0	2.0	85.22	2.0	4.0	InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m0/s1	OTJMSWBNEUNNEW-AWEZNQCLSA-N	CC1(C)C=Cc2cc(cc(c2O1)O)[C@@H]1COc2cc(cc(c2C1=O)OC)O
NPC10722	NIOYUNMRJMEDGI-QNLPYAOMSA-N	n.a.	n.a.	10776503	241.25	-6.314	4.122	5.931	1.0	0.0	17.07	14.0	0.0	InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3/i16D	NIOYUNMRJMEDGI-QNLPYAOMSA-N	CCCCCCCCCCCCCCCC(=O)[2H]
NPC107223	VEKZKYQEOBRVSP-FMFZYQPBSA-N	n.a.	n.a.	44257953	568.12	-4.268	1.151	2.419	13.0	8.0	227.58	6.0	5.0	InChI=1S/C28H24O13/c29-10-20-23(36)24(37)27(41-28(38)11-1-4-13(30)5-2-11)26(40-20)22-17(34)8-16(33)21-18(35)9-19(39-25(21)22)12-3-6-14(31)15(32)7-12/h1-9,20,23-24,26-27,29-34,36-37H,10H2/t20?,23?,24-,26-,27?/m0/s1	VEKZKYQEOBRVSP-FMFZYQPBSA-N	c1cc(ccc1C(=O)OC1[C@H](C(C(CO)O[C@H]1c1c(cc(c2c(=O)cc(c3ccc(c(c3)O)O)oc12)O)O)O)O)O
NPC107225	MMNOSSIKVRRNRZ-YXTQZPCGSA-N	n.a.	n.a.	n.a.	670.42	-2.547	5.084	8.498	10.0	8.0	185.56	10.0	6.0	InChI=1S/C38H58N2O8/c1-5-7-15-25-17-11-9-13-23(3)36(48-38(40)46)28-21-31(43)34(32(44)22-28)26(16-8-6-2)18-12-10-14-24(4)35(47-37(39)45)27-19-29(41)33(25)30(42)20-27/h19-26,35-36,41-44H,5-18H2,1-4H3,(H2,39,45)(H2,40,46)/t23-,24-,25-,26+,35+,36+/m0/s1	MMNOSSIKVRRNRZ-YXTQZPCGSA-N	CCCC[C@H]1CCCC[C@H](C)[C@H](c2cc(c([C@H](CCCC)CCCC[C@H](C)[C@H](c3cc(c1c(c3)O)O)OC(=N)O)c(c2)O)O)OC(=N)O
NPC107240	Longistyline D	4,6-bis(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol	CHEMBL471086	18546463	500.35	-4.998	4.035	4.715	5.0	2.0	83.83	6.0	4.0	InChI=1S/C24H28O2/c1-17(2)10-13-21-20(15-12-19-8-6-5-7-9-19)22(14-11-18(3)4)24(26)16-23(21)25/h5-12,15-16,25-26H,13-14H2,1-4H3/b15-12+	OKMVXSASFNVYOK-NTCAYCPXSA-N	CC(=CCc1c(/C=C/c2ccccc2)c(CC=C(C)C)c(cc1O)O)C
NPC107244	9-(2-Hydroxy-3-Methylbut-3-Enoxy)-4-Methoxyfuro[3,2-G]Chromen-7-One	9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one	CHEMBL1699927	616064	268.17	-2.277	0.571	0.393	4.0	3.0	77.76	2.0	2.0	InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3	UBAMGTKSOKGECF-UHFFFAOYSA-N	COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(C(=C)C)O
NPC107253	5Beta-Hydroxylilicic Acid	2-[(2R,4aR,8R,8aR)-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid	CHEMBL452243	10084402	304.24	-5.189	4.807	5.59	2.0	1.0	37.3	4.0	2.0	InChI=1S/C15H24O4/c1-10(12(16)17)11-5-8-13(2)6-4-7-14(3,18)15(13,19)9-11/h11,18-19H,1,4-9H2,2-3H3,(H,16,17)/t11-,13-,14-,15-/m1/s1	BWSMNSAZRMJSSZ-NMFUWQPSSA-N	C=C([C@@H]1CC[C@@]2([C@@](C1)(O)[C@](C)(O)CCC2)C)C(=O)O
NPC107261	TZOHVRDKXUMVIU-UHFFFAOYSA-N	n.a.	n.a.	44257521	486.37	-3.692	4.856	10.479	4.0	2.0	70.67	19.0	2.0	InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3	TZOHVRDKXUMVIU-UHFFFAOYSA-N	COc1cc2CC(COc2c(c1OC)OC)C1=CC(=O)C(=C(C1=O)OC)OC
NPC107263	USBMLXYFQKQZDJ-JXOXKRRHSA-N	n.a.	n.a.	100968215	616.11	-4.417	0.413	1.533	16.0	10.0	277.27	7.0	5.0	InChI=1S/C28H24O16/c29-12-2-1-9(3-13(12)30)26-24(38)22(36)19-14(31)6-11(7-17(19)43-26)42-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2/t18-,21-,23+,25-,28-/m1/s1	USBMLXYFQKQZDJ-JXOXKRRHSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O)O)O)O)O
NPC107271	HMTVXYYWICMXMY-NSFSPRKNSA-N	n.a.	n.a.	6325467	254.19	-2.334	2.248	2.578	3.0	2.0	49.69	0.0	4.0	InChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3/t8?,9-,10+,11-,12?,13?,15+/m1/s1	HMTVXYYWICMXMY-NSFSPRKNSA-N	CC1C[C@H](C2[C@@H]1C[C@H]1C(C[C@]2(C)OC1(C)C)O)O
NPC107295	UMPSALOXRRADAP-JCBIKUBLSA-N	n.a.	n.a.	101676218	742.36	-4.448	3.275	4.202	13.0	6.0	197.74	10.0	7.0	InChI=1S/C40H54O13/c1-38-12-9-24(18-23(38)6-7-27-26(38)10-13-39(2)25(11-14-40(27,39)47)22-17-32(42)50-19-22)52-37-36(46)35(45)34(44)30(53-37)20-51-31(41)8-5-21-15-28(48-3)33(43)29(16-21)49-4/h5,8,15-17,23-27,30,34-37,43-47H,6-7,9-14,18-20H2,1-4H3/b8-5+/t23-,24-,25+,26-,27+,30+,34+,35-,36+,37+,38-,39+,40-/m0/s1	UMPSALOXRRADAP-JCBIKUBLSA-N	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)C1=CC(=O)OC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2cc(c(c(c2)OC)O)OC)O1)O)O)O
NPC107299	KFOAFRGWCVUHFY-XPIXLHGCSA-N	n.a.	n.a.	11704081	438.3	-4.144	1.634	2.28	6.0	4.0	107.22	8.0	1.0	InChI=1S/C22H26O7/c1-10(2)15-8-7-14-9-16(29-22(14)27)17(11(3)4)20(26)18(24)12(5)19(25)21(15)28-13(6)23/h9,15-17,21,24H,1,3,7-8H2,2,4-6H3/b18-12+/t15-,16+,17+,21-/m0/s1	KFOAFRGWCVUHFY-XPIXLHGCSA-N	C=C(C)[C@@H]1CCC2=C[C@H]([C@@H](C(=C)C)C(=O)/C(=C(/C)\C(=O)[C@H]1OC(=O)C)/O)OC2=O
NPC10732	Novacine	n.a.	CHEMBL2164627	12314414	534.21	-4.203	1.018	1.369	11.0	2.0	162.73	5.0	5.0	InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1	POLBLONFVZXVPI-SVFVWZOVSA-N	COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN(C)CC2=CCO[C@H]([C@@H]3[C@H]2CC4=O)CC1=O
NPC107321	SVUGIBKPEMYUNZ-ROUUACIJSA-N	n.a.	n.a.	n.a.	308.27	-5.741	6.381	7.562	2.0	1.0	33.37	12.0	1.0	InChI=1S/C20H36O2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-13-19-14-20(21)22-15-19/h14,16-18H,5-13,15H2,1-4H3/t17-,18-/m0/s1	SVUGIBKPEMYUNZ-ROUUACIJSA-N	CC(C)CCC[C@H](C)CCC[C@H](C)CCCC1=CC(=O)OC1
NPC107325	CRIKCAXISSWYRQ-OAHLLOKOSA-N	n.a.	n.a.	23425324	204.19	-4.758	4.01	4.978	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-10H2,1-4H3/t15-/m1/s1	CRIKCAXISSWYRQ-OAHLLOKOSA-N	CC(=C1CC[C@@]2(C)CCCC(=C2C1)C)C
NPC107327	CECREIRZLPLYDM-OQLBXJDTSA-N	n.a.	n.a.	92131	290.26	-4.57	4.29	5.389	1.0	1.0	20.23	4.0	2.0	InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19?,20+/m0/s1	CECREIRZLPLYDM-OQLBXJDTSA-N	C=CC(C)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)O
NPC107328	VUCZVMLURMJYHT-ZBCYOUQISA-N	n.a.	n.a.	21579659	324.16	-2.096	0.452	1.093	6.0	3.0	104.06	2.0	3.0	InChI=1S/C28H36O10/c1-13(29)37-19-11-26(3)18(24(22(19)32)38-14(2)30)7-6-17-21(26)23(33)25(34)27(4)16(9-10-28(17,27)35)15-5-8-20(31)36-12-15/h5,8,12,16-19,21-24,32-33,35H,6-7,9-11H2,1-4H3/t16-,17-,18+,19-,21-,22+,23+,24-,26+,27+,28+/m1/s1	VUCZVMLURMJYHT-ZBCYOUQISA-N	CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]2(C)[C@H](CC[C@]32O)c2ccc(=O)oc2)O)[C@H]([C@H]1O)OC(=O)C
NPC107329	POJXBGDWJHNLOI-UHFFFAOYSA-N	n.a.	n.a.	14376231	388.12	-4.123	2.641	2.793	8.0	1.0	96.59	6.0	3.0	InChI=1S/C20H20O8/c1-23-12-8-10(6-7-11(12)21)17-20(27-5)16(22)15-13(28-17)9-14(24-2)18(25-3)19(15)26-4/h6-9,21H,1-5H3	POJXBGDWJHNLOI-UHFFFAOYSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(c(c2OC)OC)OC)o1)OC
NPC107334	SXPWHBXTTWFWMH-BIRDSZKRSA-N	n.a.	n.a.	45358109	348.14	-0.108	-1.643	-1.951	9.0	6.0	149.07	4.0	3.0	InChI=1S/C15H24O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-2,6-21H,3-5H2/t6?,7?,8?,9-,10?,11-,12+,13-,14?,15?/m1/s1	SXPWHBXTTWFWMH-BIRDSZKRSA-N	C1=COC(C2C(CC(C12)O)CO)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC107344	GQPWURSJMXLUAW-PRGDTSQMSA-N	n.a.	n.a.	n.a.	616.27	-1.216	2.434	1.838	9.0	2.0	144.27	9.0	5.0	InChI=1S/C30H48O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h15,20,22-25H,7-14,16-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/t20-,22-,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1	GQPWURSJMXLUAW-PRGDTSQMSA-N	CC(=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@](C)(COS(=O)(=O)O)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OS(=O)(=O)O)C
NPC107353	LNTSYHPESCVWKP-LROHLAKZSA-N	n.a.	n.a.	5321707	708.31	-5.108	2.654	4.234	12.0	0.0	157.8	14.0	4.0	InChI=1S/C39H48O12/c1-20-29(46-22(3)40)18-28-35(48-24(5)42)34-21(2)30(51-32(45)17-16-27-14-12-11-13-15-27)19-31(47-23(4)41)39(34,10)37(50-26(7)44)36(49-25(6)43)33(20)38(28,8)9/h11-17,28-31,34-37H,2,18-19H2,1,3-10H3/b17-16+/t28?,29-,30-,31-,34-,35+,36+,37-,39+/m0/s1	LNTSYHPESCVWKP-LROHLAKZSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
NPC107369	LDENFUOBLMHVHK-LSDHHAIUSA-N	n.a.	n.a.	10093337	416.15	-4.456	3.177	2.841	8.0	1.0	92.68	7.0	4.0	InChI=1S/C22H24O8/c1-25-19-5-12(6-20(26-2)21(19)27-3)4-15-14(10-28-22(15)24)7-13-8-17-18(9-16(13)23)30-11-29-17/h5-6,8-9,14-15,23H,4,7,10-11H2,1-3H3/t14-,15+/m0/s1	LDENFUOBLMHVHK-LSDHHAIUSA-N	COc1cc(C[C@@H]2[C@@H](Cc3cc4c(cc3O)OCO4)COC2=O)cc(c1OC)OC
NPC10737	(+)-Dehydrodiconiferyl Alcohol	4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol	CHEMBL406378	11824478	267.1	-1.228	-1.041	-1.98	9.0	5.0	140.27	2.0	3.0	InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1	KUSXBOZNRPQEON-LNFBDUAVSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO)c2cc(/C=C/CO)cc(c2O1)OC
NPC107373	ODKSFYDXXFIFQN-BYPYZUCNSA-P	n.a.	n.a.	444360	174.11	-1.47	-1.455	-3.857	6.0	7.0	125.22	6.0	0.0	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1	ODKSFYDXXFIFQN-BYPYZUCNSA-P	C(C[C@@H](C(=O)O)[NH3+])CNC(=[NH2+])N
NPC107374	(2R,3S,4R,5R)-2-(6-Aminopurin-9-Yl)-5-(Hydroxymethyl)Oxolane-3,4-Diol	(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol	CHEMBL2051971	12358320	394.2	-4.263	1.947	1.766	7.0	3.0	105.45	2.0	8.0	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7+,10-/m1/s1	OIRDTQYFTABQOQ-XJCFNFQFSA-N	C([C@@H]1[C@@H]([C@@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O
NPC107385	Isoadenolin C	n.a.	CHEMBL1802168	56683361	536.35	-3.488	4.46	5.233	9.0	3.0	139.05	22.0	2.0	InChI=1S/C21H30O7/c1-18(2)7-6-12(22)19-11-5-4-9-10(8-26-3)14(23)20(11)16(9)27-17(19)28-21(20,25)15(24)13(18)19/h9-13,15-17,22,24-25H,4-8H2,1-3H3/t9-,10+,11-,12-,13+,15-,16-,17-,19-,20-,21+/m0/s1	YJQFQYKJRHXIQA-IMUWAXJVSA-N	CC1(C)CC[C@@H]([C@@]23[C@@H]4CC[C@H]5[C@@H](COC)C(=O)[C@@]64[C@H]5O[C@H]3O[C@@]6([C@H]([C@H]12)O)O)O
NPC107386	GMAMWSYYSPPHAF-ULKXUFNCSA-N	n.a.	n.a.	n.a.	576.22	-4.268	0.562	1.537	12.0	3.0	175.12	0.0	8.0	InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,40-17)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12+,13-,14+,16-,17+,19-,21+,24-,25-,26-,27+,28-,29+/m0/s1	GMAMWSYYSPPHAF-ULKXUFNCSA-N	C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](C)(CC[C@]56C[C@@]78[C@@H](C[C@H]([C@H]5C(=O)[C@@]4(O2)O6)O)C(C)(C)O[C@@H]7CC(=O)O8)C(=O)[C@]3(C)O)O)OC1=O
NPC107421	LNPHICKKKGHENP-HPEILCDZSA-N	n.a.	n.a.	46703589	472.32	-4.777	3.393	3.989	5.0	3.0	79.15	1.0	7.0	InChI=1S/C30H51BrO6/c1-25(2,32)15-9-16-27(5,33)21-13-18-29(7,35-21)24-11-10-22-28(6,36-24)19-14-23(34-22)30(8)17-12-20(31)26(3,4)37-30/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20-,21+,22-,23-,24-,27-,28+,29+,30+/m1/s1	LNPHICKKKGHENP-HPEILCDZSA-N	CC(C)(/C=C/C[C@](C)([C@@H]1CC[C@@](C)([C@H]2CC[C@@H]3[C@](C)(CC[C@H]([C@]4(C)CC[C@H](C(C)(C)O4)Br)O3)O2)O1)O)O
NPC107449	KZURABRWVCJYOG-NTGQJCQWSA-N	n.a.	n.a.	n.a.	390.17	-3.721	3.118	2.974	7.0	0.0	88.13	4.0	4.0	InChI=1S/C21H26O7/c1-6-10(2)17(22)26-13-8-7-12-9-21(25-5)14(11(3)18(23)28-21)16-20(12,4)15(13)19(24)27-16/h6,12-13,15-16H,7-9H2,1-5H3/b10-6-/t12-,13+,15-,16+,20+,21+/m1/s1	KZURABRWVCJYOG-NTGQJCQWSA-N	C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2C[C@]3(C(=C(C)C(=O)O3)[C@H]3[C@]2(C)[C@H]1C(=O)O3)OC
NPC107451	WPFUJZSUCOTGBP-IARMRDIWSA-N	n.a.	n.a.	5318405	594.23	-3.939	1.447	0.774	13.0	4.0	163.99	10.0	5.0	InChI=1S/C29H38O13/c1-34-17-6-13(7-18(35-2)27(17)38-5)25-15-11-40-26(16(15)12-39-25)14-8-19(36-3)28(20(9-14)37-4)42-29-24(33)23(32)22(31)21(10-30)41-29/h6-9,15-16,21-26,29-33H,10-12H2,1-5H3/t15?,16?,21-,22-,23+,24-,25?,26?,29+/m1/s1	WPFUJZSUCOTGBP-IARMRDIWSA-N	COc1cc(cc(c1OC)OC)C1C2COC(c3cc(c(c(c3)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)OC)C2CO1
NPC107454	YYYCJNDALLBNEG-YQCIQBACSA-N	n.a.	n.a.	6451290	364.19	-3.543	2.772	3.507	6.0	3.0	96.22	3.0	3.0	InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1	YYYCJNDALLBNEG-YQCIQBACSA-N	c1ccc(cc1)[C@H](C#N)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O
NPC107467	BEOUGZFCUMNGOU-SFHVURJKSA-N	n.a.	n.a.	92854580	298.29	-6.019	4.153	7.648	2.0	1.0	37.3	16.0	0.0	InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/t18-/m0/s1	BEOUGZFCUMNGOU-SFHVURJKSA-N	CCCCCCCC[C@H](C)CCCCCCCCC(=O)O
NPC107471	RIXNFSOJXQSBJT-SVBXLRLBSA-N	n.a.	n.a.	n.a.	588.21	-4.466	2.467	2.787	11.0	0.0	120.91	9.0	6.0	InChI=1S/C32H32N2O9/c1-39-20-11-10-18(14-21(20)40-2)26-28(31(37)33-12-6-4-8-24(33)35)27(29(26)32(38)34-13-7-5-9-25(34)36)19-15-22(41-3)30-23(16-19)42-17-43-30/h4-5,8-11,14-16,26-29H,6-7,12-13,17H2,1-3H3/t26-,27-,28+,29-	RIXNFSOJXQSBJT-SVBXLRLBSA-N	COc1ccc(cc1OC)[C@H]1[C@H]([C@H](c2cc(c3c(c2)OCO3)OC)[C@H]1C(=O)N1CCC=CC1=O)C(=O)N1CCC=CC1=O
NPC107473	MBIPADCEHSKJDQ-PBOSXPJTSA-N	n.a.	n.a.	15560278	204.19	-5.575	4.746	5.252	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15+/m1/s1	MBIPADCEHSKJDQ-PBOSXPJTSA-N	C[C@@H]1CCC=C2CC[C@@H]3[C@@H](C3(C)C)[C@@]12C
NPC107475	NNPSODHWEGYGOP-XQKZCQIMSA-N	n.a.	n.a.	56955042	484.1	-4.35	0.365	0.467	11.0	5.0	180.03	4.0	5.0	InChI=1S/C24H20O11/c25-9-16-20(29)21(30)22(31)24(34-16)33-15-8-14-11(3-6-17(27)32-14)7-12(15)19-13(26)4-1-10-2-5-18(28)35-23(10)19/h1-8,16,20-22,24-26,29-31H,9H2/t16-,20-,21+,22-,24-/m1/s1	NNPSODHWEGYGOP-XQKZCQIMSA-N	c1cc(c(c2cc3ccc(=O)oc3cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c2c1ccc(=O)o2)O
NPC107478	(+)-(7S,8S)-Syringylglycerol8-O-Beta-D-Glucopyranoside	(2R,3R,4S,5S,6R)-2-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL466928	44577288	126.03	-0.287	0.544	0.148	3.0	1.0	50.44	2.0	1.0	InChI=1S/C17H26O11/c1-25-8-3-7(4-9(26-2)13(8)21)12(20)10(5-18)27-17-16(24)15(23)14(22)11(6-19)28-17/h3-4,10-12,14-24H,5-6H2,1-2H3/t10-,11+,12-,14+,15-,16+,17+/m0/s1	AAZJIDQNEUWCEO-FOWLYOOKSA-N	OC[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC107482	5-Hydroxymethyl-Furfural	5-(hydroxymethyl)furan-2-carbaldehyde	CHEMBL185885	237332	486.26	-4.107	1.136	1.653	7.0	4.0	124.29	3.0	5.0	InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2	NOEGNKMFWQHSLB-UHFFFAOYSA-N	OCc1ccc(o1)C=O
NPC107484	ZDZYRRWSDFKCRU-KBPBESRZSA-N	n.a.	n.a.	n.a.	258.14	-1.481	1.383	1.462	4.0	1.0	41.57	2.0	3.0	InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18)/t13-,14-/m0/s1	ZDZYRRWSDFKCRU-KBPBESRZSA-N	c1ccc(cc1)C=C[C@H]1C[C@H]2CC(=NCN2CO1)O
NPC107485	OVLUQDOJWGTPHA-UHFFFAOYSA-N	n.a.	n.a.	5318679	298.05	-3.994	2.921	3.052	6.0	2.0	93.04	1.0	4.0	InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3	OVLUQDOJWGTPHA-UHFFFAOYSA-N	COc1cc(cc2c1c1c(c3ccc(cc3o1)O)c(=O)o2)O
NPC107488	PAQGTRMFWIXOKL-KSIMLUOHSA-N	n.a.	n.a.	n.a.	693.21	-5.619	2.34	2.604	15.0	7.0	226.69	10.0	7.0	InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)23-11-18-3-1-2-4-22(18)36-23)33(49-27)47-20-8-5-17(6-9-20)25-13-24(39)21-10-7-19(38)12-26(21)48-25/h1-12,25,27-31,33-34,36-38,40-42,44H,13-16H2/t25-,27+,28+,29-,30+,31-,33+,34-,35+/m0/s1	PAQGTRMFWIXOKL-KSIMLUOHSA-N	c1ccc2c(c1)cc(C(=O)OC[C@]1(CO[C@H]([C@@H]1O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccc(cc1)[C@@H]1CC(=O)c3ccc(cc3O1)O)O)O)O)[nH]2
NPC107493	(2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-Dihydroxy-10,13-Dimethyl-1-Oxo-4,7,8,9,11,12,15,16-Octahydrocyclopenta[A]Phenanthren-17-Yl]-1-Hydroxyethyl]-5-(Hydroxymethyl)-4-Methyl-2,3-Dihydropyran-6-One	(2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one	CHEMBL2333674	71718836	558.32	-4.928	2.864	4.632	8.0	2.0	127.18	8.0	3.0	InChI=1S/C28H38O7/c1-16-14-22(35-23(31)18(16)15-29)26(4,32)28(34)13-12-27(33)20-9-8-17-6-5-7-21(30)25(17,3)19(20)10-11-24(27,28)2/h5,7-8,19-20,22,29,32-34H,6,9-15H2,1-4H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1	NOFNARPLYQSKHE-MEZCUPPISA-N	CC1=C(CO)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)O)O)O
NPC1075	(Z)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid	(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	CHEMBL1320034	1549111	124.05	-0.278	1.645	1.505	2.0	2.0	40.46	0.0	1.0	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-	QAIPRVGONGVQAS-RQOWECAXSA-N	OC(=O)/C=C\c1ccc(c(c1)O)O
NPC107522	4-Methylbenzene-1,2-Diol	4-methylbenzene-1,2-diol	CHEMBL158766	9958	1130.55	-2.723	0.807	0.578	24.0	13.0	388.04	16.0	8.0	InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	Cc1ccc(c(c1)O)O
NPC107525	OJZXEJKHGDAIFL-QJBGTNDGSA-N	n.a.	n.a.	n.a.	204.19	-6.341	4.52	6.014	0.0	0.0	0.0	0.0	2.0	InChI=1S/C36H57NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(38)40-27-31(35(2,3)39)30-26-37-32-24-28(22-23-29(30)32)25-33-36(4,5)41-33/h13-14,22-24,26,31,33,37,39H,6-12,15-21,25,27H2,1-5H3/b14-13-/t31-,33-/m1/s1	OJZXEJKHGDAIFL-QJBGTNDGSA-N	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](c1c[nH]c2cc(ccc12)C[C@@H]1C(C)(C)O1)C(C)(C)O
NPC10753	SQSVUJRWTMIUGY-UHFFFAOYSA-L	n.a.	n.a.	n.a.	489.95	-0.308	0.012	-0.62	14.0	2.0	206.08	6.0	4.0	InChI=1S/C16H10O14S2/c1-25-11-7(29-31(19,20)21)3-5-9-10-6(15(17)27-13(9)11)4-8(30-32(22,23)24)12(26-2)14(10)28-16(5)18/h3-4H,1-2H3,(H,19,20,21)(H,22,23,24)/p-2	SQSVUJRWTMIUGY-UHFFFAOYSA-L	COc1c(cc2c3c4c(cc(c(c4oc2=O)OC)OS(=O)(=O)[O-])c(=O)oc13)OS(=O)(=O)[O-]
NPC107536	Escin Ib	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid	CHEMBL505939	6476031	472.21	-3.463	2.45	3.172	8.0	5.0	136.68	7.0	3.0	InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1	AXNVHPCVMSNXNP-OXPBSUTMSA-N	C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C
NPC10754	Kushenol K	(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one	CHEMBL388661	44428630	152.12	-2.638	2.871	2.554	1.0	1.0	20.23	1.0	3.0	InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14-,23-,25-/m1/s1	YWHHRFNOJTVNBI-LBEFLKDASA-N	COc1cc(O)c(c2c1C(=O)[C@@H](O)[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C
NPC107540	Myrtenol	(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol	CHEMBL443408	10582	288.1	-3.383	2.974	2.687	5.0	3.0	79.15	2.0	3.0	InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3	RXBQNMWIQKOSCS-UHFFFAOYSA-N	CC1(C)C2CC=C(CO)C1C2
NPC107546	XEEVCZPUHQFUAH-VHSXEESVSA-N	n.a.	n.a.	n.a.	258.13	-4.13	3.099	4.011	3.0	1.0	38.69	1.0	3.0	InChI=1S/C16H18O3/c1-9-7-12-8-11-5-4-6-13(18-3)15(11)16(17)14(12)10(2)19-9/h4-6,8-10,17H,7H2,1-3H3/t9-,10+/m0/s1	XEEVCZPUHQFUAH-VHSXEESVSA-N	C[C@H]1Cc2cc3cccc(c3c(c2[C@@H](C)O1)O)OC
NPC107557	HCZKOYIAXQIACP-TYWUSVEKSA-N	n.a.	n.a.	n.a.	326.15	-4.79	2.625	3.251	4.0	0.0	52.6	1.0	5.0	InChI=1S/C20H22O4/c1-10(2)13-5-6-19-15-14(23-17(19)22)7-11(3)8-18(15)9-12(4)16(21)20(13,19)24-18/h8-9,13-15H,1,5-7H2,2-4H3/t13-,14-,15-,18+,19+,20-/m1/s1	HCZKOYIAXQIACP-TYWUSVEKSA-N	C=C(C)[C@H]1CC[C@]23[C@@H]4[C@@H](CC(=C[C@@]54C=C(C)C(=O)[C@]13O5)C)OC2=O
NPC107562	SNJAWBNQVIXVSK-RMUZRLKBSA-N	n.a.	n.a.	n.a.	408.19	-3.951	3.562	5.291	5.0	3.0	86.99	6.0	3.0	InChI=1S/C25H28O5/c1-16(2)5-4-14-25(3)23(28)15-20-22(30-25)13-11-19(24(20)29)21(27)12-8-17-6-9-18(26)10-7-17/h5-13,23,26,28-29H,4,14-15H2,1-3H3/b12-8+/t23-,25-/m1/s1	SNJAWBNQVIXVSK-RMUZRLKBSA-N	CC(=CCC[C@]1(C)[C@@H](Cc2c(ccc(C(=O)/C=C/c3ccc(cc3)O)c2O)O1)O)C
NPC107567	ZIRTVHDRHVNBGO-QIRAZROLSA-N	n.a.	n.a.	91747363	236.18	-2.969	3.887	3.113	2.0	0.0	34.14	4.0	2.0	InChI=1S/C15H24O2/c1-9-5-8-12(17)13(9)14-11(15(14,3)4)7-6-10(2)16/h9,11,13-14H,5-8H2,1-4H3/t9-,11-,13+,14-/m1/s1	ZIRTVHDRHVNBGO-QIRAZROLSA-N	C[C@@H]1CCC(=O)[C@H]1[C@H]1[C@@H](CCC(=O)C)C1(C)C
NPC107571	Kallolide A	n.a.	CHEMBL480278	394352	340.13	-3.559	3.458	4.704	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H24O4/c1-10(2)14-7-6-13-9-16(24-20(13)22)17(11(3)4)15-8-12(5)19(23-15)18(14)21/h8-9,14,16-18,21H,1,3,6-7H2,2,4-5H3/t14-,16+,17-,18-/m0/s1	FUKVJHCKIJOHPW-RANZSIQMSA-N	C=C(C)[C@@H]1CCC2=C[C@H]([C@@H](C(=C)C)c3cc(C)c([C@H]1O)o3)OC2=O
NPC107572	Sophoraflavanone B	5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL460647	509245	236.18	-3.55	2.976	2.959	2.0	1.0	37.3	0.0	1.0	InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3	LPEPZZAVFJPLNZ-UHFFFAOYSA-N	CC(=CCc1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1)O)O)C
NPC10758	Litseahumulane B	(4S,5E,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one	CHEMBL512755	10988275	272.07	-3.813	2.53	2.742	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H24O2/c1-11-5-7-13(16)12(2)6-8-14(17)15(3,4)10-9-11/h9-11,14,17H,2,5-8H2,1,3-4H3/b10-9+/t11-,14+/m0/s1	SSWUIXHLQYARRL-ULOCGOKBSA-N	C[C@H]1CCC(=O)C(=C)CC[C@H](C(C)(C)/C=C/1)O
NPC107585	ANZDCOUFLQZNEJ-SDSMMKDESA-N	n.a.	n.a.	n.a.	249.21	-3.662	3.42	3.59	2.0	1.0	23.47	0.0	4.0	InChI=1S/C16H27NO/c1-11-10-16-12-4-2-8-17(16)9-3-5-14(16)13(7-6-12)15(11)18/h11-15,18H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-/m1/s1	ANZDCOUFLQZNEJ-SDSMMKDESA-N	C[C@@H]1C[C@@]23[C@@H]4CCCN3CCC[C@@H]2[C@@H](CC4)[C@H]1O
NPC107586	(2S)-5,7,2'-Trihydroxyflavanone	(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL1083820	13889010	208.07	-2.16	2.587	2.269	4.0	1.0	55.76	4.0	1.0	InChI=1S/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2/t13-/m0/s1	LSLXUDALHVEMQB-ZDUSSCGKSA-N	c1ccc(c(c1)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)O
NPC107588	Methyl Cis-Ferulate	methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL2287145	10176654	642.26	-3.885	2.893	2.947	11.0	7.0	177.81	16.0	4.0	InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4-	AUJXJFHANFIVKH-XQRVVYSFSA-N	COC(=O)/C=C\c1ccc(c(c1)OC)O
NPC107602	(E)-2-(4,5-Dihydroxy-2-{3-[(4-Hydroxyphenethyl)Amino]-3-Oxopropyl}Phenyl)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-N-(4-Hydroxyphenethyl)Acrylamide	(E)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide	CHEMBL2337120	71524307	376.14	-3.328	-0.95	-1.549	10.0	6.0	158.3	4.0	7.0	InChI=1S/C36H38N2O9/c1-46-32-18-24(19-33(47-2)35(32)44)17-29(36(45)38-16-14-23-5-10-27(40)11-6-23)28-21-31(42)30(41)20-25(28)7-12-34(43)37-15-13-22-3-8-26(39)9-4-22/h3-6,8-11,17-21,39-42,44H,7,12-16H2,1-2H3,(H,37,43)(H,38,45)/b29-17+	VASQGZWVOIBRRE-STBIYBPSSA-N	COc1cc(/C=C(\c2cc(O)c(cc2CCC(=NCCc2ccc(cc2)O)O)O)/C(=NCCc2ccc(cc2)O)O)cc(c1O)OC
NPC107603	LTXNSYGCFNCQRW-DKCIEBLWSA-N	n.a.	CHEMBL2205288	71452333	588.29	-4.496	2.758	4.079	10.0	3.0	137.05	4.0	7.0	InChI=1S/C16H24O10/c1-13-4-15(22)7-2-16(13,14(7,5-18)12(25-13)26-15)24-11-10(21)9(20)8(19)6(3-17)23-11/h6-12,17-22H,2-5H2,1H3/t6-,7-,8-,9+,10-,11+,12-,13+,14+,15-,16+/m1/s1	LTXNSYGCFNCQRW-DKCIEBLWSA-N	OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(CO)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC107613	GNIHQLXBRVSWJO-MAFKDQRHSA-N	n.a.	n.a.	n.a.	942.64	-1.955	4.274	6.14	7.0	1.0	102.43	27.0	3.0	InChI=1S/C62H86O7/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40-57(65)68-54-44-59(9,10)62(61(12,46-54)69-62)47-55(64)51(5)39-33-38-49(3)35-31-30-34-48(2)36-32-37-50(4)41-42-56-58(7,8)43-53(67-52(6)63)45-60(56,11)66/h14-15,17-18,20-21,23-24,26-27,30-39,41,53-54,66H,13,16,19,22,25,28-29,40,43-47H2,1-12H3/b15-14-,18-17-,21-20-,24-23-,27-26-,31-30+,36-32+,38-33+,48-34+,49-35+,50-37+,51-39+/t42-,53+,54+,60-,61-,62+/m1/s1	GNIHQLXBRVSWJO-MAFKDQRHSA-N	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H]1CC(C)(C)[C@@]2(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(=O)C)/C)/C)[C@@](C)(C1)O2
NPC107629	QMPZNDBIBKPBLS-UQZPWQSVSA-N	n.a.	n.a.	n.a.	322.25	-3.835	3.614	3.446	3.0	3.0	60.69	2.0	3.0	InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1	QMPZNDBIBKPBLS-UQZPWQSVSA-N	CC1(C)CC[C@@H]([C@@]2(C)[C@@H]3CC[C@@](C)(C=C3CC[C@H]12)[C@@H](CO)O)O
NPC107638	CNXVDVMAYXLWPD-UHFFFAOYSA-N	n.a.	n.a.	97679	632.39	-4.043	3.025	3.011	9.0	6.0	156.91	5.0	6.0	InChI=1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2	CNXVDVMAYXLWPD-UHFFFAOYSA-N	c1cc2c3ccc4c(c3cnc2c2cc3c(cc12)OCO3)OCO4
NPC107645	2-Ammonio-3-Hydroxy-2-(Hydroxymethyl)Propanoate	2-amino-3-hydroxy-2-(hydroxymethyl)propanoic acid	CHEMBL3099359	439893;25201639	135.05	-0.224	-1.937	-2.602	5.0	5.0	103.78	3.0	0.0	InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	OCC(C(=O)O)(CO)N
NPC107648	NTHAXNMCJQHGMF-RUZDIDTESA-N	n.a.	n.a.	n.a.	390.22	-5.455	4.632	7.03	3.0	1.0	46.53	5.0	3.0	InChI=1S/C26H30O3/c1-16(2)6-8-19-12-21(13-20(18(19)5)9-7-17(3)4)25-15-24(28)23-11-10-22(27)14-26(23)29-25/h6-7,10-14,25,27H,8-9,15H2,1-5H3/t25-/m1/s1	NTHAXNMCJQHGMF-RUZDIDTESA-N	CC(=CCc1cc(cc(CC=C(C)C)c1C)[C@H]1CC(=O)c2ccc(cc2O1)O)C
NPC107657	OQYWYNYZGPSILS-KVFRDMGPSA-N	n.a.	n.a.	11222182	361.33	-3.516	5.189	6.747	2.0	1.0	29.1	18.0	0.0	InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23(2)3/h8-9,16-18,21,23H,4-7,10-15,19-20,22H2,1-3H3,(H,25,26)/b9-8-,17-16+,21-18+	OQYWYNYZGPSILS-KVFRDMGPSA-N	CCCCC/C=C\CCCCCC/C=C/C=C/C(=NCCCC(C)C)O
NPC107672	3,4,5,3'-Tetrahydroxybenzophenone	(3-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone	CHEMBL1256379	52948815	246.05	-2.221	1.14	1.694	5.0	4.0	97.99	2.0	2.0	InChI=1S/C13H10O5/c14-9-3-1-2-7(4-9)12(17)8-5-10(15)13(18)11(16)6-8/h1-6,14-16,18H	BGRHXPHEMQYXJP-UHFFFAOYSA-N	Oc1cccc(c1)C(=O)c1cc(O)c(c(c1)O)O
NPC107674	Methyl (25R)-3Beta-Hydroxy-23-Oxo-9,15-Lanostadien-26-Oate	methyl (2R,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate	CHEMBL513879	44559201	484.36	-3.754	4.39	5.991	4.0	1.0	63.6	7.0	4.0	InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25+,26+,29-,30-,31+/m1/s1	QIMIUNGNQNMMLJ-XUSZUQHOSA-N	C[C@H](CC(=O)C[C@@H](C)C(=O)OC)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)O
NPC10768	CAHDEOGSDDFSTK-UEFJILAKSA-N	n.a.	n.a.	n.a.	464.17	-3.841	1.69	1.516	10.0	5.0	147.3	6.0	4.0	InChI=1S/C23H28O10/c1-29-12-8-16-13(4-6-15(31-16)11-3-5-14(25)18(7-11)30-2)17(9-12)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,15,19-28H,4,6,10H2,1-2H3/t15-,19-,20-,21+,22-,23-/m1/s1	CAHDEOGSDDFSTK-UEFJILAKSA-N	COc1cc2c(CC[C@H](c3ccc(c(c3)OC)O)O2)c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC107685	RQBRFYQTEDRMAQ-FCTVGVJYSA-N	n.a.	n.a.	12188648	305.2	-1.881	1.025	2.044	4.0	0.0	46.61	2.0	4.0	InChI=1S/C18H27NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h11,13-16H,3-10H2,1-2H3/t11-,13-,14+,15+,16+,18+/m0/s1	RQBRFYQTEDRMAQ-FCTVGVJYSA-N	C[C@H]1C[C@@]23[C@@H]4CCCN3CCC[C@@H]2[C@@H](C[C@@H]4C1=O)OC(=O)C
NPC107688	SOVOPSCRHKEUNJ-UHFFFAOYSA-N	n.a.	n.a.	88039	140.16	-4.964	4.533	5.125	0.0	0.0	0.0	6.0	0.0	InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3	SOVOPSCRHKEUNJ-UHFFFAOYSA-N	CCCC=CCCCCC
NPC10769	XEAAJBKYSLGTCI-DYJIEXQCSA-N	n.a.	n.a.	n.a.	534.25	-3.815	0.154	1.134	10.0	5.0	162.98	0.0	7.0	InChI=1S/C28H38O10/c1-22-15-11-28(35)23(2)14(13(15)10-18(30)27(22,34)8-5-6-17(22)29)7-9-26(23,33)16-12-36-25(4)20(19(16)38-28)37-21(31)24(25,3)32/h5-6,13-16,18-20,30,32-35H,7-12H2,1-4H3/t13-,14-,15-,16+,18+,19+,20+,22-,23-,24-,25-,26+,27-,28-/m0/s1	XEAAJBKYSLGTCI-DYJIEXQCSA-N	C[C@]12[C@H]3C[C@]4([C@@]5(C)[C@@H](CC[C@]5([C@@H]5CO[C@@]6(C)[C@@H]([C@@H]5O4)OC(=O)[C@]6(C)O)O)[C@@H]3C[C@H]([C@]2(CC=CC1=O)O)O)O
NPC107699	VNMORBLLLTZLLT-UHFFFAOYSA-N	n.a.	n.a.	12752238	171.96	0.757	0.876	0.711	2.0	0.0	25.78	1.0	1.0	InChI=1S/C5H5BrN2/c6-3-5-4-7-1-2-8-5/h1-2,4H,3H2	VNMORBLLLTZLLT-UHFFFAOYSA-N	c1cnc(CBr)cn1
NPC1077	KXARZMGWVGLTJB-RRTUYPMLSA-N	n.a.	n.a.	n.a.	362.17	-4.286	2.285	2.692	6.0	1.0	89.9	4.0	3.0	InChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3/t12-,14-,16+,18-,20+/m0/s1	KXARZMGWVGLTJB-RRTUYPMLSA-N	CC(C)CC(=O)O[C@H]1CC(=C2C(=O)C=C(C)[C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)O)C
NPC107702	FNYPZWBJPFEVFN-BOGWJICJSA-N	n.a.	n.a.	n.a.	479.18	-0.236	-1.149	-1.429	11.0	5.0	172.85	9.0	3.0	InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/t14-,15+,17-,18-,19+,20-,22+,23+/m1/s1	FNYPZWBJPFEVFN-BOGWJICJSA-N	C=C[C@@H]1[C@H](C=Cc2ccc[n+](CCO)c2)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)[O-]
NPC107703	4-Hydroxy-2,5-Dimethylfuran-3-One	4-hydroxy-2,5-dimethylfuran-3-one	CHEMBL3186302	19309	128.05	-0.687	1.129	0.897	3.0	2.0	53.6	0.0	1.0	InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3	INAXVXBDKKUCGI-UHFFFAOYSA-N	CC1C(=O)C(=C(C)O1)O
NPC107704	AEAWOMODYBIREN-IPTHFFCUSA-N	n.a.	CHEMBL376835	14635659	438.39	-6.742	5.848	7.586	1.0	0.0	17.07	5.0	5.0	InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,28-,29+,30-,31+/m1/s1	AEAWOMODYBIREN-IPTHFFCUSA-N	C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C
NPC107709	PTVDSZPMJVQUCE-XGZQQVNTSA-N	n.a.	n.a.	10546612	484.32	-4.189	2.735	3.576	5.0	2.0	91.67	1.0	5.0	InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-17,25H,5-13H2,1-4H3/t15-,16?,17-,20+,21-,22+/m0/s1	PTVDSZPMJVQUCE-XGZQQVNTSA-N	CC(=O)OC[C@@]1(C[C@]23CCC4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@H]1C2)O
NPC107712	YDTXZIZBGGRDRX-YATZXNTPSA-N	n.a.	n.a.	n.a.	218.17	-4.711	4.523	5.142	1.0	1.0	20.23	4.0	1.0	InChI=1S/C24H40O4/c1-7-27-22(28-8-2)14-18(16-25)10-11-19-17(3)20(26)15-21-23(4,5)12-9-13-24(19,21)6/h10,16,19-22,26H,3,7-9,11-15H2,1-2,4-6H3/b18-10+/t19-,20-,21+,24+/m0/s1	YDTXZIZBGGRDRX-YATZXNTPSA-N	CCOC(C/C(=C\C[C@H]1C(=C)[C@H](C[C@@H]2C(C)(C)CCC[C@]12C)O)/C=O)OCC
NPC107717	Muricatetrocin A/B	(2S)-4-[(2R)-2-hydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one	CHEMBL450107	44560014	596.47	-4.558	4.725	7.629	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30?,31?,32?,33?,34?/m0/s1	YPSCFXUHUJPNHJ-HSHIBWKVSA-N	CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
NPC107739	Methyl 8B-O-Methyl-4'-Demethoxy-3',4'-Methylenedioxyrocaglate	methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate	CHEMBL2332222	71658233	520.17	-5.111	3.501	3.664	9.0	1.0	101.91	7.0	6.0	InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1	LRAANIDQMLMHFL-IDAMAFBJSA-N	COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(OC)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2
NPC107751	UGWIKFJKKFUZBT-XMSKVFGSSA-N	n.a.	n.a.	6325623	404.13	-0.367	-0.491	-1.348	11.0	6.0	175.37	6.0	3.0	InChI=1S/C17H24O11/c1-25-8-2-6(3-18)10-11(8)7(15(23)24)5-26-16(10)28-17-14(22)13(21)12(20)9(4-19)27-17/h2,5,8-14,16-22H,3-4H2,1H3,(H,23,24)/t8?,9-,10?,11?,12-,13+,14-,16?,17+/m1/s1	UGWIKFJKKFUZBT-XMSKVFGSSA-N	COC1C=C(CO)C2C1C(=COC2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC107755	RZPGHGRAYXXUEA-FOCLMDBBSA-N	n.a.	n.a.	14729076	520.3	-4.49	4.083	4.391	8.0	3.0	108.89	8.0	4.0	InChI=1S/C30H40N4O4/c1-19(2)17-25-28(35)32-16-15-21-11-13-23(14-12-21)38-27(20(3)4)26(30(37)33-25)34-29(36)24(31-5)18-22-9-7-6-8-10-22/h6-16,19-20,24-27,31H,17-18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36)/b16-15+	RZPGHGRAYXXUEA-FOCLMDBBSA-N	CC(C)CC1C(=N/C=C/c2ccc(cc2)OC(C(C)C)C(C(=N1)O)N=C(C(Cc1ccccc1)NC)O)O
NPC10776	DMMVJHQAIBQUJU-JZDFYCIQSA-N	n.a.	n.a.	10628761	734.29	-4.454	2.677	4.621	13.0	2.0	189.03	13.0	5.0	InChI=1S/C40H46O13/c1-9-26-29(52-34(44)24-16-12-10-13-17-24)31-38(7)27(20-28(49-21(2)41)40(31,48)36(46)39(26,8)47)37(5,6)32(51-23(4)43)30(50-22(3)42)33(38)53-35(45)25-18-14-11-15-19-25/h9-19,26-33,47-48H,1,20H2,2-8H3/t26-,27-,28+,29+,30-,31+,32+,33-,38-,39-,40-/m0/s1	DMMVJHQAIBQUJU-JZDFYCIQSA-N	C=C[C@H]1[C@H]([C@@H]2[C@]3(C)[C@@H](C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1
NPC10777	ITQBZHNRENAQGD-RHSMWYFYSA-N	n.a.	n.a.	n.a.	350.14	-2.28	1.808	1.036	7.0	4.0	108.61	7.0	2.0	InChI=1S/C18H22O7/c1-23-13-5-11(4-12(20)8-13)17(21)14(9-19)10-6-15(24-2)18(22)16(7-10)25-3/h4-8,14,17,19-22H,9H2,1-3H3/t14-,17-/m1/s1	ITQBZHNRENAQGD-RHSMWYFYSA-N	COc1cc(cc(c1)O)[C@H]([C@H](CO)c1cc(c(c(c1)OC)O)OC)O
NPC107775	BEBILMUEQSTMNU-WRMYNCHHSA-N	n.a.	n.a.	14034262	484.09	-1.734	-0.098	0.053	14.0	9.0	243.9	7.0	3.0	InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17-,20-/m1/s1	BEBILMUEQSTMNU-WRMYNCHHSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O)O1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC107782	VAMJZLUOKJRHOW-DLTYQINTSA-N	n.a.	n.a.	10021817	366.19	-3.107	3.43	3.327	5.0	1.0	54.56	4.0	4.0	InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20,23H,9-12H2,1-3H3/b14-4+,18-13+/t17-,20-/m0/s1	VAMJZLUOKJRHOW-DLTYQINTSA-N	C/C=C/1\CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC107783	BGCBFCPMURPDPJ-DKMZEYLLSA-N	n.a.	CHEMBL1689080	51040055	302.22	-4.724	4.0	4.705	2.0	0.0	29.6	1.0	3.0	InChI=1S/C20H30O2/c1-13(2)15-12-17(21)19(4)10-8-14(3)6-7-18-20(5,22-18)11-9-16(15)19/h8,15-16,18H,1,6-7,9-12H2,2-5H3/b14-8+/t15-,16+,18+,19-,20+/m1/s1	BGCBFCPMURPDPJ-DKMZEYLLSA-N	C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)/CC[C@H]3[C@](C)(CC[C@@H]12)O3
NPC107787	Mehirugin B	[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate	CHEMBL2087217	66553496	344.16	-3.205	2.457	2.835	5.0	1.0	76.74	3.0	3.0	InChI=1S/C20H24O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,12,14,16-18H,8H2,1-5H3/b9-6+/t12-,14-,16-,17+,18+/m0/s1	KRHKMQZMQZFVBI-HKSHSXCXSA-N	C/C=C(\C)/C(=O)O[C@H]1CC(=C2C(=O)C=C(C)[C@@H]2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C
NPC107791	TXEJUZMIQVTZHO-RHHSAOOFSA-N	n.a.	n.a.	n.a.	576.37	-4.135	4.259	4.124	8.0	5.0	136.68	4.0	6.0	InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-22,30H,1,7-14H2,2-6H3,(H,33,34)/t16-,17-,18+,19-,20-,21-,22-,28+,29-/m1/s1	TXEJUZMIQVTZHO-RHHSAOOFSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H]([C@@H](C)[C@H]1CC3=O)O)[C@@H](C)C(=O)O
NPC107806	Ajugamarin G1	[(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate	CHEMBL2269698	14356996	632.32	-4.224	3.109	4.202	11.0	1.0	151.1	15.0	4.0	InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1	JTNPKPFJZRMAJE-FKSBINAYSA-N	CC[C@@H](C(=O)O[C@H](C1=CC(=O)OC1)C[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]12CO1)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C
NPC107808	DSTDMPAJBBOFCE-JTQLQIEISA-N	n.a.	n.a.	n.a.	346.11	-3.928	2.588	2.425	7.0	3.0	105.45	4.0	3.0	InChI=1S/C18H18O7/c1-23-13-4-3-9(6-11(13)19)5-10-8-25-14-7-12(20)18(24-2)17(22)15(14)16(10)21/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3/t10-/m0/s1	DSTDMPAJBBOFCE-JTQLQIEISA-N	COc1ccc(C[C@H]2COc3cc(c(c(c3C2=O)O)OC)O)cc1O
NPC10781	L-Phenylalanine	(2S)-2-azaniumyl-3-phenylpropanoate	CHEMBL301523	6925665;6140	165.08	-1.627	0.406	-1.507	3.0	3.0	63.32	3.0	1.0	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	COLNVLDHVKWLRT-QMMMGPOBSA-N	c1ccc(cc1)C[C@@H](C(=O)O)N
NPC107815	ZANCPCGYQSRSLK-UHFFFAOYSA-N	n.a.	n.a.	14314225	688.33	-1.946	0.003	-0.184	15.0	10.0	256.29	3.0	7.0	InChI=1S/C10H14O/c1-8-4-5-10(2,3)7-9(11)6-8/h4-6H,7H2,1-3H3	ZANCPCGYQSRSLK-UHFFFAOYSA-N	CC1=CC(=O)CC(C)(C)C=C1
NPC107828	KESIQXYRXFIECZ-JGLDMBJASA-N	n.a.	CHEMBL496712	11734084	523.26	-4.436	2.428	3.96	8.0	3.0	122.16	6.0	5.0	InChI=1S/C30H37NO7/c1-14-12-19-22(23(14)33)24(34)15(2)13-20-25-28(5,6)30(25,38-17(4)32)26(16(3)29(19,20)36)37-27(35)18-10-8-9-11-21(18)31-7/h8-13,16,19-20,22,24-26,31,34,36H,1-7H3/t16-,19-,20+,22-,24-,25-,26-,29+,30-/m1/s1	KESIQXYRXFIECZ-JGLDMBJASA-N	CC1=C[C@@H]2[C@H](C1=O)[C@@H](C(=C[C@H]1[C@@H]3C(C)(C)[C@@]3([C@@H]([C@@H](C)[C@]21O)OC(=O)c1ccccc1NC)OC(=O)C)C)O
NPC107829	NBEQHHTVOOYUFN-OHXIHUKSSA-N	n.a.	n.a.	n.a.	446.3	-4.716	3.599	3.732	5.0	2.0	91.67	5.0	4.0	InChI=1S/C27H42O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h12-13,15,17-18,21-24,29-32H,6-11,14H2,1-5H3/t17-,18+,21+,22+,23-,24+,25+,26-,27-/m1/s1	NBEQHHTVOOYUFN-OHXIHUKSSA-N	CC(C)CC[C@@H]([C@@](C)([C@@H]1CC[C@@H]2C3=CC(=O)C4=C[C@@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O
NPC107838	WTNXJYOYGPGIJK-UHFFFAOYSA-N	n.a.	n.a.	14237660	336.1	-3.496	3.199	4.298	5.0	2.0	79.9	1.0	4.0	InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3	WTNXJYOYGPGIJK-UHFFFAOYSA-N	CC1(C)C=Cc2cc(ccc2O1)c1coc2cc(cc(c2c1=O)O)O
NPC107840	RTATXGUCZHCSNG-SHPOBGNVSA-N	n.a.	n.a.	n.a.	594.16	-4.377	-0.05	0.19	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17+,18+,20+,21+,22+,23-,26+,27-/m0/s1	RTATXGUCZHCSNG-SHPOBGNVSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@H](OC[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O)O)O)O)O)O1)O)O)O
NPC107842	BDMACDVLTOBWFC-ONIWADQESA-N	n.a.	n.a.	5315268	574.11	-4.701	1.775	2.581	12.0	8.0	206.6	2.0	7.0	InChI=1S/C30H22O12/c31-13-7-20(37)24-22(8-13)40-28(12-2-4-16(33)19(36)6-12)30(24)25-23(41-29(30)39)10-17(34)14-9-21(38)26(42-27(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26,28,31-38H,9H2/t21-,26-,28?,30-/m1/s1	BDMACDVLTOBWFC-ONIWADQESA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc3c(c2O1)[C@@]1(c2c(cc(cc2OC1c1ccc(c(c1)O)O)O)O)C(=O)O3)O)O)O)O
NPC107845	FZIKXHWNGMNUBK-HRDCDYDISA-N	n.a.	n.a.	11795946	412.21	-2.176	0.241	0.39	8.0	5.0	136.68	4.0	4.0	InChI=1S/C21H32O8/c1-20(2)6-9-13(18(20)27)21(3)5-4-11(21)10(14(9)23)8-28-19-17(26)16(25)15(24)12(7-22)29-19/h9,12-17,19,22-26H,4-8H2,1-3H3/t9-,12-,13-,14+,15-,16+,17-,19-,21+/m1/s1	FZIKXHWNGMNUBK-HRDCDYDISA-N	CC1(C)C[C@@H]2[C@H](C1=O)[C@@]1(C)CCC1=C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]2O
NPC107852	JCGXIYQLRYPHDG-DVAIWGJFSA-N	n.a.	n.a.	10479222	962.55	-3.766	1.781	1.719	19.0	13.0	318.37	13.0	7.0	InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22+,23+,24-,26+,27-,28+,29-,30-/m1/s1	JCGXIYQLRYPHDG-DVAIWGJFSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)CO)[C@@]2(C)CC[C@@H]1O
NPC107860	DMNRMQZQSQMOKH-YRIPFXIYSA-N	n.a.	n.a.	100967711	304.24	-4.182	3.256	3.03	2.0	2.0	40.46	1.0	4.0	InChI=1S/C20H32O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h15-16,21-22H,1,4-13H2,2-3H3/t15-,16+,17+,18-,19-,20+/m1/s1	DMNRMQZQSQMOKH-YRIPFXIYSA-N	C=C1C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@@H]3CC[C@@]1(C2)O)CO
NPC107862	Amuresin G	n.a.	CHEMBL601291	21674271	680.2	-3.926	3.648	6.755	9.0	8.0	171.07	4.0	9.0	InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1	MBGBQHRAJPLAPN-DMGQSWNOSA-N	c1cc(ccc1[C@H]1[C@H](c2cc(cc(c2)O)O)c2c(cc3c4[C@H](c5cc(cc(c5[C@H](c5ccc(cc5)O)[C@H]1c24)O)O)[C@@H](c1ccc(cc1)O)O3)O)O
NPC10789	OSBHLKXCNYMURI-UHFFFAOYSA-N	n.a.	n.a.	5321951	305.14	-5.325	3.789	4.441	3.0	0.0	31.23	0.0	4.0	InChI=1S/C20H19NO2/c1-12-9-10-15-14(11-12)17-18(23-20(15,2)3)13-7-5-6-8-16(13)21(4)19(17)22/h5-11H,1-4H3	OSBHLKXCNYMURI-UHFFFAOYSA-N	Cc1ccc2c(-c3c(c4ccccc4n(C)c3=O)OC2(C)C)c1
NPC107899	ABLJNBWEDZHMJQ-XKBTUAFESA-N	n.a.	n.a.	n.a.	1132.57	-3.456	1.829	1.959	24.0	12.0	369.2	14.0	9.0	InChI=1S/C55H88O24/c1-23-32(59)35(62)40(67)46(73-23)78-42-36(63)34(61)27(20-56)74-47(42)79-43-38(65)37(64)41(44(68)70-8)77-48(43)75-30-13-14-52(4)28(53(30,5)22-57)12-15-55(7)29(52)11-10-24-25-18-50(2,49(69)71-9)19-31(51(25,3)16-17-54(24,55)6)76-45-39(66)33(60)26(58)21-72-45/h10,23,25-43,45-48,56-67H,11-22H2,1-9H3/t23-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50-,51+,52-,53+,54+,55+/m0/s1	ABLJNBWEDZHMJQ-XKBTUAFESA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)OC)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@@](C)(C[C@H]([C@]4(C)CC[C@@]32C)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)C(=O)OC)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC107907	UXFGCQAPZOJGMS-IHAHCOSYSA-N	n.a.	n.a.	6324872	646.37	-4.035	2.439	3.518	10.0	4.0	144.14	5.0	8.0	InChI=1S/C36H54O10/c1-18(37)44-31(4,5)27-20-8-9-22-32(6)14-15-35-17-34(35)13-12-24(43-28-26(40)25(39)19(38)16-42-28)30(2,3)21(34)10-11-23(35)33(32,7)29(41)36(22,45-20)46-27/h11,19-22,24-29,38-41H,8-10,12-17H2,1-7H3/t19-,20?,21?,22?,24+,25+,26-,27+,28+,29?,32-,33?,34-,35+,36?/m1/s1	UXFGCQAPZOJGMS-IHAHCOSYSA-N	CC(=O)OC(C)(C)[C@@H]1C2CCC3[C@@]4(C)CC[C@]56C[C@]76CC[C@@H](C(C)(C)C7CC=C5C4(C)C(C3(O2)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC107909	STGBBEULPHACPI-RGXPITOMSA-N	n.a.	n.a.	129404	442.16	-4.46	2.992	2.849	8.0	0.0	81.68	6.0	5.0	InChI=1S/C24H26O8/c1-5-29-22-14-9-17-16(31-11-32-17)8-13(14)20(21-15(22)10-30-24(21)25)12-6-18(26-2)23(28-4)19(7-12)27-3/h6-9,15,20-22H,5,10-11H2,1-4H3/t15-,20+,21+,22-/m0/s1	STGBBEULPHACPI-RGXPITOMSA-N	CCO[C@H]1c2cc3c(cc2[C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@@H]1COC2=O)OCO3
NPC107914	Trehalose	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol	CHEMBL1236395	7427	342.12	-0.158	-3.039	-2.675	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	HDTRYLNUVZCQOY-LIZSDCNHSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC107915	PHENPXQNEKYPGI-YWFWZWDGSA-N	n.a.	n.a.	n.a.	328.24	-6.072	4.471	5.483	2.0	1.0	29.46	1.0	3.0	InChI=1S/C22H32O2/c1-16(2)17-9-12-21(3,23)13-11-19-15-18-7-5-6-8-20(18)24-22(19,4)14-10-17/h5-8,10,14,16-17,19,23H,9,11-13,15H2,1-4H3/b14-10+/t17-,19-,21+,22+/m0/s1	PHENPXQNEKYPGI-YWFWZWDGSA-N	CC(C)[C@H]1CC[C@](C)(CC[C@H]2Cc3ccccc3O[C@]2(C)/C=C/1)O
NPC107916	XCUPFKMNZJDKBY-UHFFFAOYSA-N	n.a.	n.a.	15550283	257.07	-4.099	3.078	3.164	5.0	3.0	82.55	2.0	3.0	InChI=1S/C14H11NO4/c1-19-14(18)7-4-10-9-3-2-8(16)6-11(9)15-13(10)12(17)5-7/h2-6,15-17H,1H3	XCUPFKMNZJDKBY-UHFFFAOYSA-N	COC(=O)c1cc2c3ccc(cc3[nH]c2c(c1)O)O
NPC107930	HZQWADRFALGEMB-RWWSSNQSSA-N	n.a.	n.a.	n.a.	320.2	-3.802	2.559	2.607	4.0	2.0	74.6	0.0	2.0	InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14-15,20,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,19-/m1/s1	HZQWADRFALGEMB-RWWSSNQSSA-N	C=C1CC[C@@H]2CCC(=O)[C@@](C(=O)C/C(=C/[C@H](C1)O)/C)(C2(C)C)O
NPC107949	KPKHMGUZUPELJC-OEKAYNNHSA-N	n.a.	n.a.	24177556	538.11	-4.775	1.911	1.92	12.0	6.0	200.28	9.0	4.0	InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22?,24-,25-/m1/s1	KPKHMGUZUPELJC-OEKAYNNHSA-N	c1cc(c(cc1CC(C(=O)O)OC(=O)/C=C/c1ccc2c(c1)O[C@H]([C@@H](c1ccc(c(c1)O)O)O2)C(=O)O)O)O
NPC107956	LIEIOJNANXUNDT-WIOQBUNOSA-N	n.a.	n.a.	5284370	405.18	-2.329	1.186	1.607	8.0	0.0	99.21	2.0	2.0	InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1	LIEIOJNANXUNDT-WIOQBUNOSA-N	C=C/C/1=C/[C@@H](C)[C@@](C)(C(=O)OCC2=CCN(C)CC[C@H](C2=O)OC1=O)OC(=O)C
NPC107957	JDQRFARSVKIANC-ZAZRCREZSA-N	n.a.	n.a.	11968564	1076.58	-3.423	1.372	1.471	22.0	13.0	353.9	16.0	8.0	InChI=1S/C53H88O22/c1-24(2)9-8-15-53(67,23-69-45-40(64)38(62)35(59)29(19-54)71-45)27-12-16-50(6)26(27)10-11-32-51(50,7)17-13-31-49(4,5)33(14-18-52(31,32)22-56)73-48-44(75-46-41(65)37(61)34(58)25(3)70-46)43(28(57)21-68-48)74-47-42(66)39(63)36(60)30(20-55)72-47/h9,22,25-48,54-55,57-67H,8,10-21,23H2,1-7H3/t25-,26?,27?,28-,29+,30+,31?,32?,33?,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,50?,51?,52?,53?/m0/s1	JDQRFARSVKIANC-ZAZRCREZSA-N	CC(=CCCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)(C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C(CCC12C=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC107959	WCJRTUFWFLRDJF-PHTQYGCTSA-N	n.a.	n.a.	25137698	726.45	-4.85	2.658	3.116	7.0	4.0	116.45	16.0	2.0	InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,41-,42+,43-,44+/m1/s1	WCJRTUFWFLRDJF-PHTQYGCTSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C=CC(=O)C1(C)C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC107962	JNTJNUDLVQQYGM-VFWCLKQGSA-N	n.a.	CHEMBL1078619	44255060	902.49	-2.922	2.463	1.549	18.0	10.0	276.14	9.0	9.0	InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1	JNTJNUDLVQQYGM-VFWCLKQGSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC107966	Araloside A Methyl Ester	methyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate	CHEMBL1288837	52942130	940.5	-4.066	3.04	3.482	18.0	9.0	280.82	11.0	8.0	InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-34(56)31(53)29(51)24(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)32(54)36(37(65-41)38(58)60-8)64-39-33(55)30(52)25(21-50)61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25-,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,39+,40-,41+,45-,46+,47+,48-/m0/s1	WJHDDPVZYYTSCO-PKVDZRLXSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O3)O[C@@H]3[C@@H]([C@H]([C@H](CO)O3)O)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC107975	AZTMWIPCEFFOJD-UHFFFAOYSA-N	n.a.	n.a.	368982	202.11	-2.353	1.425	1.147	3.0	3.0	48.05	0.0	3.0	InChI=1S/C12H14N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6-7,13-15H,4-5H2,1H3	AZTMWIPCEFFOJD-UHFFFAOYSA-N	CC1c2c(CCN1)c1ccc(cc1[nH]2)O
NPC10798	GWGMUMCHLXLHTC-QWTSXOHBSA-N	n.a.	n.a.	11968560	1094.59	-3.331	1.854	1.271	23.0	15.0	377.29	16.0	8.0	InChI=1S/C53H90O23/c1-22(2)9-8-14-53(7,76-48-44(68)40(64)37(61)31(73-48)21-69-46-42(66)38(62)34(58)28(18-54)70-46)25-13-16-52(6)33(25)27(57)17-26-23-10-11-32(50(3,4)24(23)12-15-51(26,52)5)74-49-45(41(65)36(60)30(20-56)72-49)75-47-43(67)39(63)35(59)29(19-55)71-47/h9,23-49,54-68H,8,10-21H2,1-7H3/t23?,24?,25?,26?,27?,28-,29-,30-,31-,32?,33?,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,51?,52?,53?/m1/s1	GWGMUMCHLXLHTC-QWTSXOHBSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3CCC(C(C)(C)C3CCC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C
NPC107983	ILSGLZWPFKZZKT-MPZLLJQUSA-N	n.a.	n.a.	5319381	564.35	-3.153	1.901	6.727	6.0	1.0	97.74	11.0	3.0	InChI=1S/C35H48O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-13,16,20,23-24,27,30,34,40H,14-15,17-19H2,1-8H3,(H,36,37)/t23-,24+,27?,30?,34?,35?/m0/s1	ILSGLZWPFKZZKT-MPZLLJQUSA-N	CC(C)CCC(=C(C)C)CC1(CC=C(C)C)C(=C(C(CC(=O)O)c2ccccc2)C(=O)C2C(=O)[C@@H](C)[C@@H](C)OC12)O
NPC107986	Glacin A	(2S)-2-methyl-4-[(2R,10R,15R)-2,10,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one	CHEMBL507185	10416102	596.47	-6.496	4.41	7.934	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-10-9-11-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1	WRQFJAQUJPZSCT-CGWDHHCXSA-N	CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
NPC107987	Theograndin Ii	(2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid	CHEMBL466583	11272944	558.03	-1.409	0.058	-0.299	16.0	8.0	270.95	6.0	4.0	InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1	ZRZNGKWFMIBYEF-DLSLMLROSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)OS(=O)(=O)O)O)O)O)O)O
NPC107991	LSNQHUIPBPTUCQ-UHFFFAOYSA-N	n.a.	n.a.	547858	422.45	-7.506	5.044	11.9	1.0	0.0	17.07	26.0	0.0	InChI=1S/C29H58O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30/h3-28H2,1-2H3	LSNQHUIPBPTUCQ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C
NPC107996	HPWMABTYJYZFLK-GOMZETCQSA-N	n.a.	n.a.	102004890	462.19	-2.946	1.268	1.098	9.0	0.0	122.27	10.0	2.0	InChI=1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6+/t19-,20+,21-,22-/m0/s1	HPWMABTYJYZFLK-GOMZETCQSA-N	C/C(=C\CO)/C(=O)O[C@H]1C/C(=C\C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/COC(=O)C
NPC108032	BUDWHMNUSAOQBI-NWANDNLSSA-N	n.a.	n.a.	n.a.	204.19	-5.042	3.841	4.215	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h12H,1,5-10H2,2-4H3/t12-,14+,15+/m0/s1	BUDWHMNUSAOQBI-NWANDNLSSA-N	C=C1CCC[C@]2(C)[C@H]3CC[C@@]12CC3(C)C
NPC108036	AJXYNZCNGHTKHQ-NBBQBKSFSA-N	n.a.	n.a.	10937964	388.21	-1.977	0.025	0.756	8.0	5.0	136.68	6.0	2.0	InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)12(22)7-14(19(11,3)4)27-18-17(25)16(24)15(23)13(8-20)26-18/h9,13-18,20-21,23-25H,5-8H2,1-4H3/t9-,13-,14+,15-,16+,17-,18+/m1/s1	AJXYNZCNGHTKHQ-NBBQBKSFSA-N	C[C@H](CCC1=C(C)C(=O)C[C@@H](C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC108040	GZIHCSJHMIRZCP-UHFFFAOYSA-N	n.a.	n.a.	5318071	454.36	-5.033	4.271	5.14	4.0	0.0	32.78	5.0	5.0	InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3	GZIHCSJHMIRZCP-UHFFFAOYSA-N	CC(=CCC(=O)OC1CC2C(CC=C3CC(CCC23C)N(C)C)C2CCC3CN(C)CC123)C
NPC108047	HODDPEOUHGCZAP-UHFFFAOYSA-N	n.a.	n.a.	11455270	525.13	-4.457	2.847	4.475	8.0	3.0	124.88	3.0	8.0	InChI=1S/C32H19N3O5/c36-28-27(21-15-35-24-12-6-3-9-18(21)24)32(40-31(28)39)29(37)25(19-13-33-22-10-4-1-7-16(19)22)26(30(32)38)20-14-34-23-11-5-2-8-17(20)23/h1-15,33-36H	HODDPEOUHGCZAP-UHFFFAOYSA-N	c1ccc2c(c1)c(c[nH]2)C1=C(c2c[nH]c3ccccc23)C(=O)C2(C(=C(C(=O)O2)O)c2c[nH]c3ccccc23)C1=O
NPC108058	IZKLRFJACWWWBZ-GYNABYOXSA-N	n.a.	n.a.	11099201	318.22	-4.215	2.504	2.69	3.0	2.0	49.69	0.0	6.0	InChI=1S/C20H30O3/c1-12-8-18-9-13(12)4-5-15(18)19-6-7-20(22,23-11-19)17(2,3)16(19)14(21)10-18/h13-16,21-22H,1,4-11H2,2-3H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1	IZKLRFJACWWWBZ-GYNABYOXSA-N	C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@@]13CC[C@](C(C)(C)[C@H]3[C@@H](C2)O)(O)OC1
NPC10807	5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-6-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Chromen-4-One	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	CHEMBL174243	369636	446.12	-3.776	1.281	1.038	10.0	6.0	170.05	4.0	4.0	InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3	ABRULANJVVJLFI-UHFFFAOYSA-N	COc1cc2c(c(=O)cc(c3ccc(cc3)O)o2)c(c1C1C(C(C(C(CO)O1)O)O)O)O
NPC108091	SMSUDEVOFTXETG-IINYFYTJSA-N	n.a.	n.a.	100947293	334.21	-3.475	2.782	2.787	4.0	3.0	77.76	0.0	3.0	InChI=1S/C14H20O4/c1-9(15)4-5-10-11(16)8-14(13(10,2)3)6-7-18-12(14)17/h10H,4-8H2,1-3H3/t10-,14+/m0/s1	SMSUDEVOFTXETG-IINYFYTJSA-N	CC(=O)CC[C@H]1C(=O)C[C@@]2(CCOC2=O)C1(C)C
NPC108100	OMZRMXULWNMRAE-ICFOKQHNSA-N	n.a.	n.a.	54699186	322.08	-4.517	2.71	3.348	5.0	0.0	69.67	4.0	3.0	InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/p-1/b17-15-	OMZRMXULWNMRAE-ICFOKQHNSA-N	COC(=O)/C(=C\1/C(=C(c2ccccc2)C(=O)O1)[O-])/c1ccccc1
NPC108109	ISIMGBQRFXXNON-VHOZIDCHSA-N	n.a.	n.a.	131752986	326.12	-3.981	3.267	3.054	5.0	2.0	75.99	6.0	2.0	InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3-,8-4-	ISIMGBQRFXXNON-VHOZIDCHSA-N	COc1cc(/C=C\C(=O)/C=C\c2ccc(c(c2)OC)O)ccc1O
NPC108112	YWTUZIXCNQDLDQ-LODRMGMJSA-N	n.a.	n.a.	21637700	966.52	-4.091	2.824	3.296	18.0	7.0	266.66	12.0	8.0	InChI=1S/C50H78O18/c1-24-34(55)39(67-41-36(57)38(65-26(3)53)30(22-62-41)64-25(2)52)37(58)42(63-24)68-40-35(56)29(54)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/m0/s1	YWTUZIXCNQDLDQ-LODRMGMJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)[C@]1(C)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OC(=O)C)OC(=O)C)O)O
NPC108113	Eugenitol	5,7-dihydroxy-2,6-dimethylchromen-4-one	CHEMBL3039487	5036604	206.06	-2.386	1.33	1.833	4.0	2.0	70.67	0.0	2.0	InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3	HMAUJNAGOIPKDG-UHFFFAOYSA-N	Cc1cc(=O)c2c(cc(c(C)c2O)O)o1
NPC108131	(20S)-3-Oxolupan-29-Oic Acid	(2S)-2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanoic acid	CHEMBL3109385	76313951	456.36	-4.521	5.628	5.545	3.0	1.0	54.37	2.0	5.0	InChI=1S/C30H48O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-22,24H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,24+,27+,28-,29+,30+/m0/s1	GUUIRVFLILUCRL-PLUXSBPDSA-N	OC(=O)[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C
NPC108137	ZYXIYSCDSORTGU-MAAJQORQSA-N	n.a.	n.a.	n.a.	2202.23	-1.173	1.24	2.948	62.0	35.0	1043.5	21.0	17.0	InChI=1S/C95H70O62/c96-32-1-18(2-33(97)53(32)111)82(129)142-15-43-75(69(127)70(128)93(140)145-43)150-91(138)30-13-41(105)59(117)67(125)73(30)149-72-29-9-23(51(109)66(72)124)48-26(12-40(104)58(116)63(48)121)88(135)154-79-77-45(147-95(81(79)156-90(29)137)157-84(131)20-5-36(100)55(113)37(101)6-20)17-144-85(132)28-8-22(47-24(86(133)151-77)10-38(102)57(115)62(47)120)50(108)65(123)71(28)148-74-31(14-42(106)60(118)68(74)126)92(139)152-76-44(16-143-83(130)19-3-34(98)54(112)35(99)4-19)146-94(141)80-78(76)153-87(134)25-11-39(103)56(114)61(119)46(25)21-7-27(89(136)155-80)52(110)64(122)49(21)107/h1-14,43-45,69-70,75-81,93-128,140-141H,15-17H2/t43-,44-,45-,69-,70-,75-,76-,77-,78+,79+,80-,81-,93-,94-,95+/m1/s1	ZYXIYSCDSORTGU-MAAJQORQSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O)O1)O)O)OC(=O)c1cc(c(c(c1Oc1c2cc(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H]4[C@@H](COC(=O)c5cc(-c6c(cc(c(c6O)O)O)C(=O)O4)c(c(c5Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@@H](COC(=O)c5cc(c(c(c5)O)O)O)O[C@H]([C@H]5[C@H]4OC(=O)c4cc(c(c(c4-c4cc(c(c(c4O)O)O)C(=O)O5)O)O)O)O)O)O)O[C@H]([C@@H]3OC2=O)OC(=O)c2cc(c(c(c2)O)O)O)c(c1O)O)O)O)O
NPC108141	Blumenol C-Glucoside	(4R)-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CHEMBL3400306	38346961	372.21	-1.79	0.401	1.169	7.0	4.0	116.45	6.0	2.0	InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m0/s1	NYLNHNDMNOPWAZ-CODAKJSOSA-N	CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC108151	DSBKDUUOWLCCKS-TWGMITRRSA-N	n.a.	n.a.	n.a.	616.31	-4.799	3.865	4.602	8.0	1.0	108.36	7.0	6.0	InChI=1S/C34H48O8S/c1-19(26-17-32(7)29(3,4)41-34(40-26,42-32)18-27(37)43-8)33(38)14-11-24-28-23(10-13-31(24,33)6)30(5)12-9-22(36)15-21(30)16-25(28)39-20(2)35/h9,12,15,19,23-26,28,38H,10-11,13-14,16-18H2,1-8H3/t19-,23+,24+,25-,26-,28-,30+,31+,32-,33-,34+/m1/s1	DSBKDUUOWLCCKS-TWGMITRRSA-N	C[C@H]([C@H]1C[C@]2(C)C(C)(C)O[C@](CC(=O)SC)(O1)O2)[C@@]1(CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3OC(=O)C)O
NPC108167	QRDUDVLKPHGKLK-JGQDWPFYSA-N	n.a.	n.a.	21586804	796.26	-3.433	0.512	0.481	17.0	13.0	299.91	12.0	6.0	InChI=1S/C40H44O17/c41-16-28-33(48)35(50)37(52)39(56-28)54-26-13-21(12-24(45)14-26)32(47)31(19-5-9-23(44)10-6-19)30-20(4-1-18-2-7-22(43)8-3-18)11-25(46)15-27(30)55-40-38(53)36(51)34(49)29(17-42)57-40/h1-15,28-29,31-53H,16-17H2/b4-1+/t28-,29-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1	QRDUDVLKPHGKLK-JGQDWPFYSA-N	C(=C\c1cc(cc(c1[C@H](c1ccc(cc1)O)[C@H](c1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)/c1ccc(cc1)O
NPC10817	JXDSCKQBFBZMKY-UHFFFAOYSA-N	n.a.	n.a.	n.a.	308.05	-2.455	-0.19	-0.351	8.0	4.0	145.27	4.0	2.0	InChI=1S/C14H12O8/c1-5(15)2-7(16)6-4-22-9-3-8(17)13(19)11(14(20)21)10(9)12(6)18/h3,17-19H,2,4H2,1H3,(H,20,21)	JXDSCKQBFBZMKY-UHFFFAOYSA-N	CC(=O)CC(=O)C1=C(c2c(cc(c(c2C(=O)O)O)O)OC1)O
NPC108172	CAHGCLMLTWQZNJ-JCOWFARTSA-N	n.a.	n.a.	40567592	426.39	-6.449	5.627	8.17	1.0	1.0	20.23	4.0	4.0	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26-,28-,29+,30-/m1/s1	CAHGCLMLTWQZNJ-JCOWFARTSA-N	CC(=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](C(C)(C)[C@@H]1CC3)O)C
NPC108174	GFDOZWKUPGOMCH-NUYDSRNISA-N	n.a.	n.a.	n.a.	290.22	-5.295	3.328	6.49	2.0	1.0	37.3	13.0	1.0	InChI=1S/C82H56O54/c83-25-1-15(2-26(84)45(25)94)70(110)131-65-62-36(13-123-72(112)17-5-29(87)47(96)53(102)39(17)40-18(74(114)129-62)6-30(88)48(97)54(40)103)126-79(119)67(65)133-78(118)24-10-33(91)51(100)58(107)60(24)125-35-11-21-42(56(105)61(35)128-59-23(69(108)109)9-32(90)50(99)57(59)106)41-19(7-31(89)49(98)55(41)104)75(115)132-66-63-37(14-124-73(21)113)127-80(135-71(111)16-3-27(85)46(95)28(86)4-16)68(66)134-76(116)20-8-34(92)52(101)64-43(20)44-22(77(117)130-63)12-38(93)82(122,136-64)81(44,120)121/h1-12,36-37,44,62-63,65-68,79-80,83-92,94-107,119-122H,13-14H2,(H,108,109)/t36-,37-,44-,62+,63-,65-,66+,67-,68+,79-,80+,82-/m1/s1	GFDOZWKUPGOMCH-NUYDSRNISA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1Oc1cc2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H]4[C@@H](COC2=O)O[C@H]([C@H]3OC(=O)c2cc(c(c3c2[C@H]2C(=CC(=O)[C@@](C2(O)O)(O)O3)C(=O)O4)O)O)OC(=O)c2cc(c(c(c2)O)O)O)c(c1Oc1c(cc(c(c1O)O)O)C(=O)O)O)O)O)O)O
NPC108175	PHDZNMWTZQPAEW-RIUBKXLISA-N	n.a.	n.a.	118701202	629.32	-3.935	1.659	1.778	11.0	2.0	133.22	11.0	7.0	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1	PHDZNMWTZQPAEW-RIUBKXLISA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6OC(=O)c5ccccc5)(C([C@@H]([C@H]23)OC)C14)OC(=O)C)OC)O)OC)O
NPC108186	JPEQATLMKATGAQ-IHDZDYQGSA-N	n.a.	n.a.	n.a.	1222.6	-2.964	0.829	-0.264	27.0	15.0	422.05	14.0	11.0	InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50-,51+,53+,54+,55-,56+,57-,58+/m1/s1	JPEQATLMKATGAQ-IHDZDYQGSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]45[C@@H]6C[C@](C)(CC[C@]6(CO5)[C@@H](C[C@@]34C)O)C=O)[C@@]2(C)CC[C@@H]1O[C@@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC108191	DSDNAKHZNJAGHN-MXTYGGKSSA-N	n.a.	CHEMBL17976	5702546	628.27	-5.037	4.107	4.404	9.0	2.0	120.75	9.0	7.0	InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1	DSDNAKHZNJAGHN-MXTYGGKSSA-N	C=C(C)[C@]12C[C@@H](C)[C@@]34[C@@H](C=C(C[C@]5([C@H]3C=C(C)C5=O)O)COC(=O)Cc3ccc(c(c3)OC)O)[C@H]1O[C@](Cc1ccccc1)(O2)O4
NPC108195	Heptadec-9-Ene-4,6-Diyn-1-Ol	(Z)-heptadec-9-en-4,6-diyn-1-ol	CHEMBL337824	44360001	246.2	-4.138	3.635	4.656	1.0	1.0	20.23	9.0	0.0	InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h8-9,18H,2-7,10,15-17H2,1H3/b9-8-	TXNKJZICGHLGKD-HJWRWDBZSA-N	CCCCCCC/C=C\CC#CC#CCCCO
NPC108197	DLPLQQIGUXGBEC-KBKWBBIRSA-N	n.a.	n.a.	n.a.	732.36	-3.379	2.648	4.888	12.0	6.0	176.53	7.0	6.0	InChI=1S/C41H52N2O10/c1-11-12-13-41(6,50)29-17-26(44)30-19(2)14-24-32(38(30)53-29)37(48)33-31(36(24)47)22(27-16-25(42(7)8)34(45)20(3)51-27)15-23(35(33)46)28-18-40(5,43(9)10)39(49)21(4)52-28/h11-12,14-15,17,20-21,25,27-28,34,39,45-46,49-50H,13,16,18H2,1-10H3/b12-11-/t20-,21+,25-,27+,28+,34-,39+,40+,41+/m1/s1	DLPLQQIGUXGBEC-KBKWBBIRSA-N	C/C=C\C[C@@](C)(c1cc(=O)c2c(C)cc3c(C(=O)c4c(c(cc([C@@H]5C[C@@](C)([C@H]([C@H](C)O5)O)N(C)C)c4O)[C@@H]4C[C@H]([C@@H]([C@@H](C)O4)O)N(C)C)C3=O)c2o1)O
NPC108198	Erianthridin	3,4-dimethoxy-9,10-dihydrophenanthrene-2,7-diol	CHEMBL253982	10401022	272.1	-3.212	3.099	3.04	4.0	2.0	58.92	2.0	3.0	InChI=1S/C16H16O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h5-8,17-18H,3-4H2,1-2H3	NWPBSPADEDDKAO-UHFFFAOYSA-N	COc1c2c(CCc3c2ccc(c3)O)cc(c1OC)O
NPC108199	MLAXDMFACGRWAX-GYIRLXCFSA-N	n.a.	n.a.	n.a.	740.2	-4.39	0.69	1.44	17.0	13.0	299.91	6.0	7.0	InChI=1S/C36H36O17/c37-11-25-29(47)30(48)31(49)36(51-25)53-35-28(26-21(44)7-14(38)8-24(26)50-33(35)13-2-4-17(40)20(43)6-13)27-22(45)10-18(41)15-9-23(46)32(52-34(15)27)12-1-3-16(39)19(42)5-12/h1-8,10,23,25,28-33,35-49H,9,11H2/t23-,25+,28-,29-,30-,31+,32+,33+,35-,36-/m0/s1	MLAXDMFACGRWAX-GYIRLXCFSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c([C@@H]3c4c(cc(cc4O[C@H](c4ccc(c(c4)O)O)[C@H]3O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O)O)c2O1)O)O)O)O)O
NPC1082	Bis(2-Ethylhexyl)Phthalate	1-O-[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate	CHEMBL402794	7057919	390.28	-5.363	5.837	7.498	4.0	0.0	52.6	16.0	1.0	InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+	BJQHLKABXJIVAM-BGYRXZFFSA-N	CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC
NPC108201	HPZIYQOGYQSBFK-BCOYKWESSA-N	n.a.	n.a.	15329767	640.47	-4.952	4.65	6.248	6.0	4.0	99.38	4.0	5.0	InChI=1S/C40H64O6/c1-13-27(3)37(41)25-29-33(9)19-15-17-31(5,6)39(33,43)24-22-36(29,12)46-38(42,28(4)14-2)26-30-34(10)20-16-18-32(7,8)40(34,44)23-21-35(30,11)45-37/h13-14,29-30,41-44H,1-4,15-26H2,5-12H3/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1	HPZIYQOGYQSBFK-BCOYKWESSA-N	C=CC(=C)[C@]1(C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@]3(CC[C@@]2(C)O[C@](C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@]3(CC[C@@]2(C)O1)O)(C(=C)C=C)O)O)O
NPC108202	6-Methoxyboeravinone C	(6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one	CHEMBL477898	487169	374.1	-3.68	2.427	2.667	8.0	3.0	114.68	2.0	4.0	InChI=1S/C19H18O8/c1-8-11(24-2)7-12-13(14(8)21)16(22)19(23)9-5-4-6-10(20)15(9)27-18(25-3)17(19)26-12/h4-7,17-18,20-21,23H,1-3H3/t17-,18+,19-/m0/s1	UPWSFMIXMFRGQP-OTWHNJEPSA-N	Cc1c(cc2c(c1O)C(=O)[C@]1(c3cccc(c3O[C@H]([C@@H]1O2)OC)O)O)OC
NPC108203	LMSPQIDVRZANSJ-GJZGRUSLSA-N	n.a.	n.a.	n.a.	246.13	-3.398	3.582	3.852	3.0	0.0	35.51	3.0	3.0	InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3/t14-,15-/m0/s1	LMSPQIDVRZANSJ-GJZGRUSLSA-N	Cc1cc(C[C@]2(C)CC[C@@H](c3ccoc3)O2)oc1
NPC108211	NMMYBAVYBMEWOL-AWEZNQCLSA-N	n.a.	n.a.	44257194	302.12	-3.251	3.135	2.836	5.0	2.0	68.15	3.0	3.0	InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1	NMMYBAVYBMEWOL-AWEZNQCLSA-N	COc1ccc(cc1OC)[C@@H]1CCc2c(cc(cc2O1)O)O
NPC108212	KDOFKKLQXVZPRN-YTZOEHMTSA-N	n.a.	n.a.	16040017	714.24	-2.463	-0.652	-0.99	18.0	12.0	298.14	11.0	5.0	InChI=1S/C32H42O18/c33-10-18-21(36)24(39)27(42)30(48-18)45-15-5-3-13(4-6-15)1-2-14-7-16(46-31-28(43)25(40)22(37)19(11-34)49-31)9-17(8-14)47-32-29(44)26(41)23(38)20(12-35)50-32/h1-9,18-44H,10-12H2/b2-1-/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,32-/m1/s1	KDOFKKLQXVZPRN-YTZOEHMTSA-N	C(=C\c1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)\c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC108218	Phenylethyl Alcohol	2-phenylethanol	CHEMBL448500	6054	122.07	-1.196	1.406	1.372	1.0	1.0	20.23	2.0	1.0	InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2	WRMNZCZEMHIOCP-UHFFFAOYSA-N	OCCc1ccccc1
NPC108221	DLKOUKNODPCIHZ-RSZQDEMGSA-N	n.a.	n.a.	n.a.	311.15	-4.796	3.795	3.488	4.0	0.0	38.77	5.0	3.0	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1-,8-4+,9-5+	DLKOUKNODPCIHZ-RSZQDEMGSA-N	C(=C\C=C\C(=O)N1CCCCC1)\C=C\c1ccc2c(c1)OCO2
NPC108227	AYWNHWGQTMCQIV-PENCHUSISA-N	n.a.	CHEMBL3392006	13996693	826.47	-3.625	2.665	2.759	15.0	8.0	234.29	9.0	8.0	InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1	AYWNHWGQTMCQIV-PENCHUSISA-N	OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC108228	JFPRSGZLRPUHFQ-NPFQDIQASA-N	n.a.	n.a.	10651921	656.29	-5.217	3.853	4.502	10.0	3.0	140.26	8.0	3.0	InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-30(22(3)11-12-24-9-7-6-8-10-24)18-26(39)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-29(44-5)27(36)16-25/h6-14,16,21-23,26,28,30-31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)/b12-11+/t22-,23-,26-,28-,30+,31+/m1/s1	JFPRSGZLRPUHFQ-NPFQDIQASA-N	CC(C)C[C@H]1C(=O)O[C@@H](C[C@H](CC(=N[C@H](Cc2ccc(c(c2)Cl)OC)C(=NC[C@@H](C)C(=O)O1)O)O)O)[C@H](C)/C=C/c1ccccc1
NPC108229	ZHDRLFGZQZCZKX-QNTBECTDSA-N	n.a.	n.a.	5317335	410.39	-7.527	6.18	8.246	0.0	0.0	0.0	1.0	5.0	InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23?,24?,25-,27-,28-,29-,30+/m1/s1	ZHDRLFGZQZCZKX-QNTBECTDSA-N	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3CCC4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C
NPC10823	Strophathojavoside	(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde	CHEMBL1172581	49799513	564.29	-3.399	1.235	1.579	10.0	5.0	159.05	5.0	6.0	InChI=1S/C30H44O10/c1-16-23(33)24(34)25(37-3)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,15-16,18-21,23-26,33-36H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,23-,24-,25-,26-,27-,28+,29+,30+/m1/s1	ZEAWEMXGXZEQGD-FJRLSXEUSA-N	C[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)OC)O)O
NPC108231	DWTOBCBYINHWCP-UHFFFAOYSA-N	n.a.	n.a.	5320714	730.15	-3.522	1.683	2.782	16.0	12.0	287.52	6.0	7.0	InChI=1S/C37H30O16/c38-16-9-22(43)29-27(10-16)52-36(14-2-4-19(40)21(42)6-14)34(49)31(29)30-23(44)12-26-17(32(30)47)11-28(35(51-26)13-1-3-18(39)20(41)5-13)53-37(50)15-7-24(45)33(48)25(46)8-15/h1-10,12,28,31,34-36,38-49H,11H2	DWTOBCBYINHWCP-UHFFFAOYSA-N	c1cc(c(cc1C1C(Cc2c(cc(c(C3c4c(cc(cc4OC(c4ccc(c(c4)O)O)C3O)O)O)c2O)O)O1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC108232	ZQBLOEFPHMRSSU-OEPBDXGHSA-N	n.a.	n.a.	5317416	348.23	-3.648	1.467	1.962	4.0	3.0	77.76	1.0	4.0	InChI=1S/C21H32O4/c1-13(22)16-6-11-21(25)19(16,3)9-7-17-18(2)8-5-15(23)12-14(18)4-10-20(17,21)24/h4,15-17,23-25H,5-12H2,1-3H3/t15-,16?,17?,18?,19+,20-,21+/m0/s1	ZQBLOEFPHMRSSU-OEPBDXGHSA-N	CC(=O)C1CC[C@]2([C@]1(C)CCC1C3(C)CC[C@@H](CC3=CC[C@@]21O)O)O
NPC108234	HOWXBCDFXNIUJX-UHFFFAOYSA-N	n.a.	n.a.	101939212	298.05	-3.55	1.546	3.415	6.0	2.0	100.9	2.0	3.0	InChI=1S/C16H10O6/c1-22-15-11-9(6-10(17)12(15)16(20)21)13(18)7-4-2-3-5-8(7)14(11)19/h2-6,17H,1H3,(H,20,21)/p-1	HOWXBCDFXNIUJX-UHFFFAOYSA-N	COc1c2c(cc(c1C(=O)O)[O-])C(=O)c1ccccc1C2=O
NPC108237	CCOGMNXJHQYPKW-XKKYHAADSA-N	n.a.	n.a.	101707483	266.15	-2.386	1.245	1.24	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-13,16-17H,1,4-6H2,2-3H3/t8-,9+,10-,11-,12-,13+,15+/m1/s1	CCOGMNXJHQYPKW-XKKYHAADSA-N	C=C1CC[C@H]([C@]2(C)C[C@@H]([C@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12)O)O
NPC108265	OGMPPLUGEMUXPE-LFPAWMDDSA-N	n.a.	n.a.	101599956	506.18	-3.297	0.878	0.909	11.0	5.0	172.21	8.0	4.0	InChI=1S/C25H30O11/c1-13-16(34-18(28)8-7-14-5-3-2-4-6-14)9-25(32)15(10-26)12-33-23(19(13)25)36-24-22(31)21(30)20(29)17(11-27)35-24/h2-8,10,12-13,16-17,19-24,27,29-32H,9,11H2,1H3/b8-7+/t13-,16-,17+,19-,20+,21-,22+,23-,24-,25-/m0/s1	OGMPPLUGEMUXPE-LFPAWMDDSA-N	C[C@H]1[C@H](C[C@@]2(C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C=O)O)OC(=O)/C=C/c1ccccc1
NPC108266	QRDSRFIUTJVJAD-UHFFFAOYSA-N	n.a.	n.a.	164381	340.13	-5.48	3.292	3.681	5.0	0.0	69.67	2.0	4.0	InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3	QRDSRFIUTJVJAD-UHFFFAOYSA-N	CC1COC2=C1C(=O)C(=O)c1c3CCCC(C)(c3ccc21)C(=O)OC
NPC10827	AALLCALQGXXWNA-IWSQLXGASA-N	n.a.	n.a.	18502774	358.14	-4.069	2.646	2.629	6.0	1.0	85.97	1.0	6.0	InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13?,14-,15?,18+,19+,20-/m0/s1	AALLCALQGXXWNA-IWSQLXGASA-N	C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)C2C2C=C[C@@]1(C(=O)O2)O
NPC108276	XFSBVAOIAHNAPC-XTHSEXKGSA-N	n.a.	CHEMBL1979562	245005	645.31	-3.762	1.434	1.413	12.0	3.0	153.45	11.0	7.0	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1	XFSBVAOIAHNAPC-XTHSEXKGSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O
NPC108278	Scensidin	2,8-dichloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one	CHEMBL1081411	14805248	368.02	-7.677	4.199	5.468	5.0	0.0	53.99	2.0	3.0	InChI=1S/C17H14Cl2O5/c1-7-13-9(5-10(21-3)14(7)18)23-16-8(2)15(19)11(22-4)6-12(16)24-17(13)20/h5-6H,1-4H3	AYDBBWJGHVYDQE-UHFFFAOYSA-N	COc1cc2OC(=O)c3c(Oc2c(c1Cl)C)cc(c(c3C)Cl)OC
NPC108287	OKVYNVXFESMJAD-RAJJPZKFSA-N	n.a.	n.a.	11362444	430.27	-3.524	3.435	4.326	5.0	0.0	61.83	10.0	2.0	InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23+,26-/m0/s1	OKVYNVXFESMJAD-RAJJPZKFSA-N	CC(=CCC[C@@]1(C)C[C@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@H](CC(=O)C)OC2)OC)C
NPC108288	Juglone	5-hydroxynaphthalene-1,4-dione	CHEMBL43612	3806	174.03	-2.823	1.679	1.839	3.0	1.0	54.37	0.0	2.0	InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H	KQPYUDDGWXQXHS-UHFFFAOYSA-N	c1cc2C(=O)C=CC(=O)c2c(c1)O
NPC10829	NPBPDQUTCNAUEW-MXOJCPGVSA-N	n.a.	n.a.	n.a.	522.17	-3.526	1.683	1.146	11.0	5.0	162.41	3.0	3.0	InChI=1S/C22H30N6O5S2/c1-9(2)6-13-17(30)28-16(12(5)29)20(33)24-11(4)22-26-14(7-34-22)18(31)23-10(3)21-27-15(8-35-21)19(32)25-13/h7-13,16,29H,6H2,1-5H3,(H,23,31)(H,24,33)(H,25,32)(H,28,30)/t10-,11-,12-,13+,16+/m1/s1	NPBPDQUTCNAUEW-MXOJCPGVSA-N	CC(C)C[C@H]1C(=N[C@@H]([C@@H](C)O)C(=N[C@H](C)c2nc(cs2)C(=N[C@H](C)c2nc(cs2)C(=N1)O)O)O)O
NPC108292	LAIHLMZBILKPIA-VDNUWSFTSA-N	n.a.	n.a.	21601997	332.2	-5.435	3.323	3.869	4.0	0.0	60.44	3.0	3.0	InChI=1S/C20H28O4/c1-12-14(7-6-13-8-11-24-18(13)23)20(4)10-5-9-19(2,3)17(20)16(22)15(12)21/h6,14-15,17,21H,1,5,7-11H2,2-4H3/b13-6+/t14-,15+,17-,20+/m0/s1	LAIHLMZBILKPIA-VDNUWSFTSA-N	C=C1[C@H](C/C=C/2\CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C(=O)[C@@H]1O
NPC1083	Cis-Annomontacin	(2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one	CHEMBL110442	11028548	624.5	-5.339	4.722	8.708	7.0	5.0	123.52	28.0	2.0	InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33+,34-,35+,36-/m0/s1	ALYPJDVVTYTPDW-GZFUHEFUSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H]([C@H](CCCCCCC(CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O)O1)O
NPC108303	FEAOPDJXSSIJJA-XPGFUGNWSA-N	n.a.	n.a.	n.a.	616.19	-4.279	2.923	3.151	11.0	8.0	189.53	7.0	6.0	InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-20(12-23(38)14-25)29-28-19(4-1-17-2-7-21(36)8-3-17)11-24(39)15-26(28)44-33(29)18-5-9-22(37)10-6-18/h1-15,27,29-42H,16H2/b4-1+/t27-,29-,30-,31+,32-,33-,34-/m1/s1	FEAOPDJXSSIJJA-XPGFUGNWSA-N	C(=C\c1cc(cc2c1[C@@H](c1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@H](c1ccc(cc1)O)O2)O)/c1ccc(cc1)O
NPC108309	NJQZDKSCLZDPMI-LJZITESISA-N	n.a.	n.a.	193710	209.18	-0.616	0.876	0.684	2.0	0.0	23.06	0.0	3.0	InChI=1S/C13H23NO/c1-10-8-12-6-2-4-11-5-3-7-13(9-10)14(11,12)15/h10-13H,2-9H2,1H3/t10?,11?,12-,13+,14?	NJQZDKSCLZDPMI-LJZITESISA-N	CC1C[C@@H]2CCCC3CCC[C@H](C1)N23=O
NPC108314	LXBLJHYLZRJNSA-FQEVSTJZSA-N	n.a.	n.a.	42608002	424.19	-2.696	3.635	6.359	6.0	3.0	96.22	3.0	4.0	InChI=1S/C25H28O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8,11,20,26-27,29H,7,9-10,12H2,1-4H3/t20-/m0/s1	LXBLJHYLZRJNSA-FQEVSTJZSA-N	CC(=CCc1c2c(CCC(C)(C)O2)c(c2C(=O)C[C@@H](c3ccc(c(c3)O)O)Oc12)O)C
NPC108339	1,3-Dibenzylurea	1,3-dibenzylurea	CHEMBL504463	72889	240.13	-2.775	2.797	2.214	3.0	2.0	41.13	6.0	2.0	InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)	KATOLVAXCGIBLO-UHFFFAOYSA-N	OC(=NCc1ccccc1)NCc1ccccc1
NPC108342	BHFUORVSBHCRKK-UHFFFAOYSA-N	n.a.	CHEMBL471281	73104	305.07	-6.671	3.037	3.855	5.0	0.0	57.65	1.0	5.0	InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)15-14-9(4-5-19-16(14)17(11)20)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3	BHFUORVSBHCRKK-UHFFFAOYSA-N	COc1ccc2c(c1)c1c3OCOc3cc3c1c(C2=O)ncc3
NPC108347	CTBUXXDUVRNHLX-MKLOJANLSA-N	n.a.	n.a.	n.a.	306.15	-2.75	1.78	1.623	5.0	1.0	72.83	2.0	2.0	InChI=1S/C17H22O5/c1-9-5-6-15(21-12(4)18)10(2)7-16-13(8-14(9)19)11(3)17(20)22-16/h5,7,13-16,19H,3,6,8H2,1-2,4H3/b9-5+,10-7+/t13-,14-,15-,16+/m0/s1	CTBUXXDUVRNHLX-MKLOJANLSA-N	C/C/1=C\C[C@@H](/C(=C/[C@@H]2[C@@H](C[C@@H]1O)C(=C)C(=O)O2)/C)OC(=O)C
NPC108348	MFIOGNKPHIMUQN-WQLAFUMASA-N	n.a.	n.a.	n.a.	430.13	-3.803	1.537	1.825	9.0	5.0	149.82	4.0	4.0	InChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11+,12+,13-,14+,15+/m1/s1	MFIOGNKPHIMUQN-WQLAFUMASA-N	CC[C@@H]1[C@H](C/C=C\C[C@H]2[C@H](C[C@H](C=C=CBr)O2)O1)Br
NPC108350	VIWKENZGFXHJIV-SUSVFDACSA-N	n.a.	n.a.	101642552	594.3	-3.287	1.626	2.346	11.0	6.0	179.28	6.0	6.0	InChI=1S/C31H46O11/c1-15(32)39-14-22-25(35)26(36)27(37)28(42-22)41-18-6-8-29(2)17(11-18)4-5-20-24(29)21(33)12-30(3)19(7-9-31(20,30)38)16-10-23(34)40-13-16/h10,17-22,24-28,33,35-38H,4-9,11-14H2,1-3H3/t17-,18+,19-,20-,21-,22-,24-,25-,26-,27-,28-,29+,30-,31+/m1/s1	VIWKENZGFXHJIV-SUSVFDACSA-N	CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@@H](C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)O)C2)O1)O)O)O
NPC108358	MRAUNPAHJZDYCK-UHFFFAOYSA-N	n.a.	n.a.	4367	219.1	-1.843	-0.607	-3.397	9.0	6.0	154.37	8.0	0.0	InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)	MRAUNPAHJZDYCK-UHFFFAOYSA-N	C(CC(C(=O)O)N)CNC(=N)NN(=O)=O
NPC108362	TUCYOFDDNLIGIA-WWIIBXEESA-N	n.a.	n.a.	22524404	414.15	-0.862	-2.793	-2.286	14.0	7.0	216.96	7.0	2.0	InChI=1S/C14H26N2O12/c1-16(24)15-4-26-14-12(23)10(21)8(19)6(28-14)3-25-13-11(22)9(20)7(18)5(2-17)27-13/h5-14,17-23H,2-4H2,1H3/t5-,6-,7+,8-,9-,10+,11-,12-,13-,14-/m1/s1	TUCYOFDDNLIGIA-WWIIBXEESA-N	CN(=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)=O
NPC108363	OZQAPQSEYFAMCY-SOUVJXGZSA-N	n.a.	n.a.	10726905	204.19	-4.56	4.128	5.304	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1	OZQAPQSEYFAMCY-SOUVJXGZSA-N	C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1
NPC108367	KZJWDPNRJALLNS-JFQDBQJFSA-N	n.a.	n.a.	n.a.	414.39	-6.953	7.131	8.092	1.0	1.0	20.23	6.0	4.0	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24-,25-,26-,27+,28+,29-/m1/s1	KZJWDPNRJALLNS-JFQDBQJFSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC108373	FDABVSXGAMFQQH-LOYHVIPDSA-N	n.a.	n.a.	159911	596.29	-1.681	3.996	4.818	8.0	3.0	94.86	8.0	6.0	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1	FDABVSXGAMFQQH-LOYHVIPDSA-N	CN1CCc2cc(c(cc2[C@H]1Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]1c2cc(c(cc2CCN1C)OC)O)O)OC
NPC108375	Thiophene	thiophene	CHEMBL278958	8030	84.0	-1.581	1.574	1.732	0.0	0.0	0.0	0.0	1.0	InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H	YTPLMLYBLZKORZ-UHFFFAOYSA-N	c1cccs1
NPC10839	CDDWAYFUFNQLRZ-HAVOGERZSA-N	n.a.	n.a.	52940190	474.37	-3.913	3.792	4.094	4.0	4.0	80.92	1.0	5.0	InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19?,20?,21?,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1	CDDWAYFUFNQLRZ-HAVOGERZSA-N	CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@@H]([C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H]([C@@H]1O)O)O
NPC108393	CTLHVAJHBQEARJ-UHFFFAOYSA-N	n.a.	n.a.	46848401	266.11	-4.227	3.0	4.233	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H19ClO2/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h17H,5-7H2,1-4H3	CTLHVAJHBQEARJ-UHFFFAOYSA-N	Cc1c(CCCl)c(C)c(c2CC(C)(C)C(=O)c12)O
NPC108400	OXNJGMNJOVOFOW-ZMZPIMSZSA-N	n.a.	n.a.	n.a.	340.17	-5.457	3.623	4.055	4.0	0.0	36.92	5.0	3.0	InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3/t11-,18+/m1/s1	OXNJGMNJOVOFOW-ZMZPIMSZSA-N	C=C[C@@]1(C)CC[C@H](C(=C)C)C2=C1C(=O)C(=C(C2=O)OC)OC
NPC108405	QEBNYNLSCGVZOH-GUTXKFCHSA-N	n.a.	n.a.	52319950	204.19	-4.984	4.246	5.332	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1	QEBNYNLSCGVZOH-GUTXKFCHSA-N	C=C(C)[C@@H]1CCC2=CCC[C@H](C)[C@]2(C)C1
NPC108406	2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-Methoxychromen-4-One	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one	CHEMBL183745	5318214	300.06	-3.686	2.733	3.376	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3	RRRSSAVLTCVNIQ-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3ccc(c(c3)O)O)oc2c1)O
NPC108416	IKVPLFYPMCVINP-UHFFFAOYSA-N	n.a.	n.a.	45087607	134.05	-0.035	0.143	0.039	3.0	0.0	45.79	0.0	1.0	InChI=1S/C7H6N2O/c1-9-3-2-7(10)4-6(9)5-8/h2-4H,1H3	IKVPLFYPMCVINP-UHFFFAOYSA-N	Cn1ccc(=O)cc1C#N
NPC108418	FVJPJWFXGZQMSA-AKXFRJMRSA-N	n.a.	n.a.	n.a.	1000.52	-3.737	2.104	2.201	20.0	10.0	310.28	12.0	8.0	InChI=1S/C50H80O20/c1-22-30(54)32(56)36(60)41(65-22)69-38-33(57)31(55)25(20-51)66-42(38)70-39-35(59)34(58)37(40(61)63-8)68-43(39)67-29-13-14-47(4)26(48(29,5)21-52)12-15-50(7)27(47)11-10-23-24-18-45(2,44(62)64-9)19-28(53)46(24,3)16-17-49(23,50)6/h10,22,24-39,41-43,51-60H,11-21H2,1-9H3/t22-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,45-,46+,47-,48+,49+,50+/m0/s1	FVJPJWFXGZQMSA-AKXFRJMRSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)OC)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@@](C)(C[C@H]([C@]4(C)CC[C@@]32C)O)C(=O)OC)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC10842	Demethylzeylasterone	(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic acid	CHEMBL465251	10391130	496.25	-3.419	1.921	4.539	7.0	4.0	132.13	2.0	5.0	InChI=1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)/t19-,25-,26-,27+,28-,29+/m1/s1	IGEUWSSSLAVCIX-GPQUBRLFSA-N	C[C@@]12CC[C@](C)(C[C@H]2[C@]2(C)CC[C@@]3(C)c4cc(c(c(c4C(=O)C=C3[C@@]2(C)CC1)C(=O)O)O)O)C(=O)O
NPC108433	Psorospermin	(2R)-10-hydroxy-5-methoxy-2-[(2R)-2-methyloxiran-2-yl]-1,2-dihydrofuro[2,3-c]xanthen-6-one	CHEMBL369474	126451	340.09	-4.913	2.582	3.574	6.0	1.0	81.43	2.0	5.0	InChI=1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1	BBNDPXOGORGETN-AUUYWEPGSA-N	COc1cc2O[C@H](Cc2c2c1c(=O)c1c(o2)c(O)ccc1)[C@@]1(C)CO1
NPC108434	(1S)-1-[[4-[2-Hydroxy-5-[[(1S)-7-Hydroxy-6-Methoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl]Methyl]Phenoxy]Phenyl]Methyl]-6-Methoxy-1,2,3,4-Tetrahydroisoquinolin-7-Ol	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	CHEMBL1375576	11957300	568.26	-2.617	3.572	3.666	8.0	5.0	112.44	8.0	6.0	InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3/t27-,28-/m0/s1	DUBVXSGAOWUPMY-NSOVKSMOSA-N	COc1cc2CCN[C@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]1NCCc2c1cc(O)c(c2)OC
NPC108435	AWDPOTSGERXGCA-QGBQGETJSA-N	n.a.	n.a.	n.a.	616.31	-4.161	4.472	5.391	8.0	1.0	108.36	7.0	6.0	InChI=1S/C34H48O8S/c1-18(26-17-33(7)30(3,4)41-34(40-26,42-33)28(37)29(38)43-8)22-9-10-23-27-24(12-14-32(22,23)6)31(5)13-11-21(36)15-20(31)16-25(27)39-19(2)35/h11,13,15,18,22-28,37H,9-10,12,14,16-17H2,1-8H3/t18-,22+,23-,24-,25+,26+,27-,28-,31-,32+,33+,34-/m0/s1	AWDPOTSGERXGCA-QGBQGETJSA-N	C[C@@H]([C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3OC(=O)C)[C@H]1C[C@]2(C)C(C)(C)O[C@]([C@H](C(=O)SC)O)(O1)O2
NPC108441	RBNWAMSGVWEHFP-WAAGHKOSSA-N	n.a.	CHEMBL1513871	n.a.	172.15	-0.549	1.058	0.884	2.0	2.0	40.46	1.0	1.0	InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10+	RBNWAMSGVWEHFP-WAAGHKOSSA-N	C[C@]1(O)CC[C@H](CC1)C(O)(C)C
NPC108450	XMGJLGOKKNELQY-QGKUPGEISA-N	n.a.	n.a.	10694586	444.14	-3.539	1.893	1.968	9.0	3.0	123.91	2.0	5.0	InChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3/t16-,18-,21-,23-/m1/s1	XMGJLGOKKNELQY-QGKUPGEISA-N	CC1(C)[C@@H]([C@@H](c2c(ccc3c2O[C@@H]2COc4cc(c(cc4[C@@]2(C3=O)O)OC)OC)O1)O)O
NPC108455	Beta-Glucogallin	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate	CHEMBL480283	124021	332.07	-0.948	-0.362	-0.992	10.0	7.0	177.14	4.0	2.0	InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1	GDVRUDXLQBVIKP-HQHREHCSSA-N	OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC108456	4'-Isobutyrylhomoeriodictyol	[4-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate	CHEMBL490162	44576022	372.12	-5.026	3.182	3.571	7.0	2.0	102.29	5.0	3.0	InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3/t16-/m0/s1	IGCZWOGVHOOOEO-INIZCTEOSA-N	COc1cc(ccc1OC(=O)C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
NPC108476	Glutinol Acetate	[(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl] acetate	CHEMBL487567	1781002	468.4	-7.238	5.536	7.995	2.0	0.0	26.3	2.0	5.0	InChI=1S/C32H52O2/c1-21(33)34-26-13-11-23-22(28(26,4)5)10-12-24-30(23,7)17-19-32(9)25-20-27(2,3)14-15-29(25,6)16-18-31(24,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24+,25-,26+,29-,30+,31-,32+/m1/s1	CQQNBMVDVWGBMD-JZWVFCOJSA-N	CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C
NPC108482	HQXJXOYLPWCMGL-UHFFFAOYSA-N	n.a.	n.a.	5317599	378.28	-4.96	4.312	5.475	4.0	2.0	66.76	16.0	1.0	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3	HQXJXOYLPWCMGL-UHFFFAOYSA-N	CCCCCCCCCCCC(CC(=O)CCc1ccc(c(c1)OC)O)O
NPC108489	LKOVPWSSZFDYPG-MSUUIHNZSA-N	n.a.	n.a.	5282749	382.16	-3.894	2.51	1.866	6.0	1.0	61.03	4.0	4.0	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16-	LKOVPWSSZFDYPG-MSUUIHNZSA-N	CCCCCCCCCCCCCCC/C=C\C(=O)O
NPC108494	(6Z)-3,7,11-Trimethyldodeca-1,6,10-Trien-3-Ol	(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol	CHEMBL3185053	5320128	222.2	-3.794	3.652	4.172	1.0	1.0	20.23	7.0	0.0	InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-	FQTLCLSUCSAZDY-KAMYIIQDSA-N	C=CC(CC/C=C(\CCC=C(C)C)/C)(O)C
NPC108497	Comosusol A	2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-6-(3-methylbut-2-enyl)benzene-1,4-diol	CHEMBL1773905	52952526	262.16	-3.178	2.9	3.884	3.0	3.0	60.69	4.0	1.0	InChI=1S/C16H22O3/c1-11(2)5-6-12-9-14(17)10-13(15(12)18)7-8-16(3,4)19/h5,7-10,17-19H,6H2,1-4H3/b8-7-	NJQQRKVXFYIZIH-FPLPWBNLSA-N	CC(=CCc1cc(cc(/C=C\C(C)(C)O)c1O)O)C
NPC108513	DEZAYIZEKGKNAC-MOPGFXCFSA-N	n.a.	n.a.	11267725	338.08	-4.015	2.265	3.103	6.0	4.0	115.06	0.0	4.0	InChI=1S/C19H14O6/c1-19(25)7-12(21)13-10(18(19)24)6-5-9-15(13)17(23)8-3-2-4-11(20)14(8)16(9)22/h2-6,18,20,24-25H,7H2,1H3/t18-,19+/m1/s1	DEZAYIZEKGKNAC-MOPGFXCFSA-N	C[C@@]1(CC(=O)c2c(ccc3c2C(=O)c2cccc(c2C3=O)O)[C@H]1O)O
NPC108536	AZHOXLAQVUZTSD-GXZCFPQZSA-N	n.a.	n.a.	101341141	769.41	-4.301	2.863	2.989	14.0	5.0	196.18	17.0	7.0	InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)/t21-,22-,24+,25+,27-,28-,30+,31-,32+,33-,37-,38-,39+,40-,41+/m0/s1	AZHOXLAQVUZTSD-GXZCFPQZSA-N	CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]1([C@H]([C@@H]2[C@]4(CC[C@@H]([C@@]32[C@@H]1N(CC)C4)OC)COC(=O)c1ccccc1N=C([C@@H](C)CC(=N)O)O)OC)O)O
NPC108545	Nelumal A	(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-enal	CHEMBL464705	11175348	344.2	-5.155	4.053	4.724	4.0	0.0	44.76	10.0	1.0	InChI=1S/C21H28O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-12,14-15H,6,9,13H2,1-5H3/b10-7+,17-11+	YXLSEBZIZVYKKV-NRHDHWSESA-N	CC(=CCC/C(=C/COc1c(cc(/C=C/C=O)cc1OC)OC)/C)C
NPC10855	AHROGQKIGMNGTG-FIXIBIHLSA-N	n.a.	n.a.	11651584	655.35	-3.73	1.591	1.626	12.0	4.0	171.66	17.0	3.0	InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14+,15+/m1/s1	AHROGQKIGMNGTG-FIXIBIHLSA-N	C=C(C)[C@@H]1C[C@@H](C2=CC(=O)C[C@@H](C)[C@]2(C)C1)O
NPC108553	Cimicifugic Acid K	(2R,3S)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid	CHEMBL1096631	46210731	402.1	-2.421	1.495	2.055	9.0	5.0	161.59	9.0	2.0	InChI=1S/C20H18O9/c21-14-6-1-12(2-7-14)5-10-16(23)29-17(18(24)25)20(28,19(26)27)11-13-3-8-15(22)9-4-13/h1-10,17,21-22,28H,11H2,(H,24,25)(H,26,27)/b10-5+/t17-,20-/m1/s1	BNBCNSZOUCPLOA-HHSWOIGYSA-N	Oc1ccc(cc1)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O
NPC108554	YKRCXMNCZKEBSM-DFBJGRDBSA-N	n.a.	n.a.	n.a.	450.17	-4.515	3.214	4.411	7.0	3.0	97.61	4.0	5.0	InChI=1S/C26H26O7/c1-30-21-11-14(27)10-18-15-6-7-20-24(17(15)5-4-16(18)21)25(28)19(12-33-20)13-8-22(31-2)26(29)23(9-13)32-3/h6-11,19,25,27-29H,4-5,12H2,1-3H3/t19-,25-/m0/s1	YKRCXMNCZKEBSM-DFBJGRDBSA-N	COc1cc(cc2-c3ccc4c(c3CCc12)[C@H]([C@@H](CO4)c1cc(c(c(c1)OC)O)OC)O)O
NPC108561	FMCGSUUBYTWNDP-UHFFFAOYSA-N	n.a.	n.a.	4374	179.13	-0.866	1.328	1.49	2.0	1.0	23.47	3.0	1.0	InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3	FMCGSUUBYTWNDP-UHFFFAOYSA-N	CC(C(c1ccccc1)O)N(C)C
NPC108565	LTWWJTGBCOLWEM-NCFMXQSESA-N	n.a.	n.a.	n.a.	474.17	-1.665	-0.957	-1.119	12.0	7.0	187.76	9.0	3.0	InChI=1S/C21H30O12/c1-29-12-7-10(3-2-6-22)4-5-11(12)31-21-19(28)17(26)16(25)14(33-21)9-30-20-18(27)15(24)13(8-23)32-20/h2-5,7,13-28H,6,8-9H2,1H3/b3-2+/t13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1	LTWWJTGBCOLWEM-NCFMXQSESA-N	COc1cc(/C=C/CO)ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)O1)O)O)O
NPC108566	VZUFMIROYOJETN-FKAXVTFPSA-N	n.a.	n.a.	n.a.	829.35	-2.892	2.0	3.792	17.0	8.0	246.76	10.0	7.0	InChI=1S/C42H55NO16/c1-8-41(51)17-28(34-23(42(41,52)40(50)53-7)14-22-33(37(34)49)36(48)32-21(35(22)47)10-9-11-26(32)45)57-30-15-24(43(5)6)38(19(3)55-30)59-31-16-27(46)39(20(4)56-31)58-29-13-12-25(44)18(2)54-29/h9-11,14,18-20,24-25,27-31,38-39,44-46,49,51-52H,8,12-13,15-17H2,1-7H3/t18-,19+,20+,24+,25+,27+,28+,29+,30-,31-,38+,39+,41-,42+/m0/s1	VZUFMIROYOJETN-FKAXVTFPSA-N	CC[C@@]1(C[C@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@]1(C(=O)OC)O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@@H]1CC[C@H]([C@H](C)O1)O)O)N(C)C)O
NPC10857	XQZFXRHLMVBGSW-SZTADQLBSA-N	n.a.	n.a.	n.a.	490.33	-4.439	3.75	3.792	6.0	3.0	96.22	1.0	6.0	InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,22-,23+,24-,25-,26-,27+,28-,29-/m0/s1	XQZFXRHLMVBGSW-SZTADQLBSA-N	CC(C)[C@]1(C[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5[C@@H](CC[C@]34C)[C@@]3(C)CC[C@@H](C[C@@H]3CC5=O)O)O2)O[C@@]1(C)O)O
NPC108581	Nagilactone C	n.a.	CHEMBL487996	72505	362.14	-4.167	0.447	0.867	7.0	2.0	109.5	1.0	5.0	InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1	DGNOPGIIPQKNHD-RSKPZANQSA-N	O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@@H]3O[C@@H]3[C@@H]([C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C)O
NPC108586	MCZNSDJWUTUCQD-CDTCNOQOSA-N	n.a.	n.a.	n.a.	784.35	-4.024	1.74	3.096	17.0	1.0	222.79	17.0	3.0	InChI=1S/C38H56O17/c1-17(2)15-47-29-18(3)28(48-20(5)39)27-32(51-23(8)42)36(14,53-25(10)44)16-37(27,54-26(11)45)38(46)19(4)30(49-21(6)40)34(55-38)35(12,13)33(52-24(9)43)31(29)50-22(7)41/h17,19,27-34,46H,3,15-16H2,1-2,4-14H3/t19-,27+,28+,29+,30+,31-,32-,33-,34-,36-,37-,38-/m0/s1	MCZNSDJWUTUCQD-CDTCNOQOSA-N	CC(C)CO[C@@H]1C(=C)[C@H]([C@@H]2[C@@H]([C@](C)(C[C@]2([C@@]2([C@@H](C)[C@H]([C@@H](C(C)(C)[C@H]([C@H]1OC(=O)C)OC(=O)C)O2)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC108588	LNHSQQAPPKUUCZ-IBCZEEAWSA-N	n.a.	n.a.	n.a.	317.2	-2.382	1.465	2.131	4.0	0.0	46.61	2.0	3.0	InChI=1S/C19H27NO3/c1-13-10-15-12-17(23-14(2)21)16-6-4-8-20(3)9-5-7-19(15,16)18(22)11-13/h6,11,15,17H,4-5,7-10,12H2,1-3H3/b16-6-/t15-,17-,19-/m0/s1	LNHSQQAPPKUUCZ-IBCZEEAWSA-N	CC1=CC(=O)[C@@]23CCCN(C)CC/C=C\3/[C@H](C[C@@H]2C1)OC(=O)C
NPC10859	KKXTYLIJLMOZCW-SUMZYIHSSA-N	n.a.	n.a.	n.a.	1060.55	-3.262	1.829	1.847	22.0	12.0	335.06	12.0	10.0	InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,74-43-37(62)32(57)25(56)19-65-43)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,73-23)66-21-51)70-46-41(72-44-38(63)34(59)27(17-54)68-44)40(35(60)28(18-55)69-46)71-45-39(64)36(61)33(58)26(16-53)67-45/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1	KKXTYLIJLMOZCW-SUMZYIHSSA-N	CC(=C[C@H]1C[C@@](C)([C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]43C[C@]2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C
NPC108591	KHGZQWZWPVXXTQ-UHFFFAOYSA-N	n.a.	n.a.	5321566	622.3	-5.049	4.141	5.93	8.0	0.0	61.86	4.0	10.0	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(46-34)32(19-24)41-3/h7-12,19-22,29-30H,13-18H2,1-6H3	KHGZQWZWPVXXTQ-UHFFFAOYSA-N	CN1CCc2cc(c3cc2C1Cc1ccc(cc1)Oc1c2c(CCN(C)C2Cc2ccc(c(c2)OC)O3)cc(c1OC)OC)OC
NPC108598	MATGKVZWFZHCLI-CABCVRRESA-N	n.a.	n.a.	11451194	384.18	-2.377	0.686	1.238	8.0	3.0	122.52	3.0	3.0	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1	MATGKVZWFZHCLI-CABCVRRESA-N	COc1cc(ccc1O)C[C@@H]1COC(=O)[C@H]1Cc1ccc(c(c1)OC)O
NPC108602	VPSNRNADTQYGQE-YUNKPMOVSA-N	n.a.	n.a.	n.a.	414.17	-5.509	3.819	4.294	7.0	0.0	64.61	6.0	4.0	InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3/t12-,20-/m0/s1	VPSNRNADTQYGQE-YUNKPMOVSA-N	C[C@H]1C(=C(c2cc(c3c(c2)OCO3)OC)O[C@@H]1c1cc(c(c(c1)OC)OC)OC)C
NPC108604	KZHVPBQMTQUVNA-CGOUQHHFSA-N	n.a.	n.a.	24971178	558.28	-4.599	2.879	3.882	9.0	1.0	120.89	4.0	7.0	InChI=1S/C31H42O9/c1-15-7-8-19(37-26(15)34)16(2)18-11-23-31(39-23)21-10-9-20-27(4,5)38-22-12-25(33)40-30(20,22)14-29(21,35)13-24(28(18,31)6)36-17(3)32/h7,16,18-24,35H,8-14H2,1-6H3/t16-,18-,19-,20+,21-,22-,23+,24-,28+,29+,30-,31+/m1/s1	KZHVPBQMTQUVNA-CGOUQHHFSA-N	CC1=CC[C@H]([C@H](C)[C@H]2C[C@H]3[C@]4([C@@H]5CC[C@H]6C(C)(C)O[C@@H]7CC(=O)O[C@]67C[C@]5(C[C@H]([C@]24C)OC(=O)C)O)O3)OC1=O
NPC108606	Cathine	(1S,2S)-2-amino-1-phenylpropan-1-ol	CHEMBL1412041	441457	151.1	-0.798	1.137	1.048	2.0	3.0	46.25	2.0	1.0	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1	DLNKOYKMWOXYQA-IONNQARKSA-N	O[C@@H](c1ccccc1)[C@@H](N)C
NPC108607	DLNKOYKMWOXYQA-IONNQARKSA-O	n.a.	n.a.	6918945	151.1	-0.798	1.137	1.048	2.0	3.0	46.25	2.0	1.0	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1	DLNKOYKMWOXYQA-IONNQARKSA-O	C[C@@H]([C@H](c1ccccc1)O)[NH3+]
NPC108612	QLYYIQVXUQYKGV-UHFFFAOYSA-N	n.a.	n.a.	442697	300.1	-4.049	2.65	2.901	5.0	2.0	68.15	2.0	4.0	InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3	QLYYIQVXUQYKGV-UHFFFAOYSA-N	COc1c2CCc3cc(cc4c3-c2c(CO4)c(c1OC)O)O
NPC108615	DWNPMJOWAWGIMM-CLMGUBIUSA-N	n.a.	n.a.	178322	238.19	-3.907	3.889	3.768	2.0	2.0	40.46	0.0	3.0	InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14+,15-/m1/s1	DWNPMJOWAWGIMM-CLMGUBIUSA-N	CC1(C)[C@@H]2CC[C@@](C)([C@H]3CC[C@](C)([C@H]3[C@H]12)O)O
NPC108619	HZEXCJMJSQYDRH-LMXXTMHSSA-N	n.a.	n.a.	5316796	358.13	-1.608	-0.095	0.144	9.0	5.0	145.91	5.0	2.0	InChI=1S/C16H22O9/c1-6-8(4-9(23-3)11(7(2)18)12(6)19)24-16-15(22)14(21)13(20)10(5-17)25-16/h4,10,13-17,19-22H,5H2,1-3H3/t10-,13-,14+,15-,16-/m1/s1	HZEXCJMJSQYDRH-LMXXTMHSSA-N	Cc1c(cc(c(C(=O)C)c1O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC108627	TYOOXFQTUDXXCL-UHFFFAOYSA-N	n.a.	n.a.	549297	170.13	-3.172	3.155	3.171	2.0	0.0	26.3	6.0	0.0	InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3	TYOOXFQTUDXXCL-UHFFFAOYSA-N	C=C(C)CCOC(=O)CC(C)C
NPC108628	KBRQGRJBDVDSBP-KVGGXRHNSA-N	n.a.	n.a.	101670839	428.4	-7.023	5.807	8.147	1.0	1.0	20.23	6.0	5.0	InChI=1S/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3/t22-,23-,24+,25+,26-,27-,28+,29-,30+/m1/s1	KBRQGRJBDVDSBP-KVGGXRHNSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CCC[C@]54C[C@@]35CC[C@]12C)CO
NPC108641	FHIREUBIEIPPMC-MKDJAOMVSA-N	n.a.	n.a.	45356880	710.35	-3.252	0.942	0.886	14.0	7.0	217.97	8.0	7.0	InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20?,21?,22?,23?,24+,25+,27+,28+,29-,30+,31?,32-,33?,34?,35?,36-/m1/s1	FHIREUBIEIPPMC-MKDJAOMVSA-N	C[C@@H]1C([C@H](C[C@@H](O1)OC1CCC2(C=O)C3CCC4(C)C(CC[C@]4(C3CCC2(C1)O)O)C1=CC(=O)OC1)OC)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC108645	LXYFYPXBSIMFKX-ONEGZZNKSA-N	n.a.	n.a.	5319763	136.0	-1.404	0.054	0.885	1.0	0.0	23.06	2.0	0.0	InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+	LXYFYPXBSIMFKX-ONEGZZNKSA-N	C/C=C/S(=O)SC
NPC108659	(3R,5R)-3,5-Dihydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane 5-O-Beta-D-Glucopyranoside	(2R,3R,4S,5S,6R)-2-[(3R,5R)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL458900	11005529	494.22	-2.236	0.566	0.71	10.0	8.0	180.3	11.0	3.0	InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-14-1-6-16(27)7-2-14)12-17(28)8-3-15-5-10-19(29)20(30)11-15/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21-,22-,23+,24-,25-/m1/s1	PQPQHRILMGMCBX-ULBMCJIESA-N	c1cc(ccc1CC[C@H](C[C@@H](CCc1ccc(c(c1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC10866	IUCNQFHEWLYECJ-NZWIRVDUSA-L	n.a.	n.a.	28733	726.22	-0.079	0.157	-0.887	16.0	5.0	249.72	12.0	5.0	InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17+,18+,19+,20+,21?,23+,24-,25+,26-,28-,29+,30+;;/m0../s1	IUCNQFHEWLYECJ-NZWIRVDUSA-L	CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1C[C@H]([C@H]2CC[C@@]34C[C@H](CCC3[C@]2(C)C1)C(=C)[C@@H]4O)C(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)O.[K+].[K+]
NPC108663	WPGPCDVQHXOMQP-SECBINFHSA-N	n.a.	n.a.	10888107	152.12	-2.17	2.61	2.78	1.0	0.0	17.07	1.0	1.0	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1	WPGPCDVQHXOMQP-SECBINFHSA-N	CC(C)[C@@H]1CC=C(C)C(=O)C1
NPC108674	7-Demethoxy-7-D-(Glucosyloxy)-Homopterocarpin	(2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL517330	23724664	432.14	-4.168	1.712	1.35	9.0	4.0	127.07	4.0	5.0	InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1	PVEMGMOWXQUWRD-NJAOXFEXSA-N	OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC108675	IHGKQRLXUYWOQB-SWUWZLGCSA-N	n.a.	n.a.	5317104	374.37	-3.876	3.566	4.962	2.0	0.0	6.48	3.0	4.0	InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17?,18?,19-,20?,21?,22?,23?,24-,25+/m0/s1	IHGKQRLXUYWOQB-SWUWZLGCSA-N	CC(C1CCC2C3CCC4C[C@H](CC[C@]4(C)C3CC[C@]12C)N(C)C)N(C)C
NPC108676	XOIYYFFWMNRCSJ-IBGZPJMESA-N	n.a.	n.a.	n.a.	374.14	-2.018	2.534	1.793	7.0	4.0	116.45	8.0	2.0	InChI=1S/C20H22O7/c1-26-19(9-13-4-7-15(22)11-18(13)24)16(20(25)27-2)8-5-12-3-6-14(21)10-17(12)23/h3-4,6-8,10-11,19,21-24H,5,9H2,1-2H3/t19-/m0/s1	XOIYYFFWMNRCSJ-IBGZPJMESA-N	CO[C@@H](Cc1ccc(cc1O)O)C(=CCc1ccc(cc1O)O)C(=O)OC
NPC108679	LFFZZUVEDYUSEH-JVQJDRCSSA-N	n.a.	n.a.	10794382	626.15	-3.795	-0.401	-1.236	17.0	11.0	289.66	7.0	5.0	InChI=1S/C35H43ClN2O8/c1-6-20(2)30-35(42)44-27(22(4)31-32(45-31)24-11-8-7-9-12-24)13-10-14-29(39)38-26(33(40)37-19-21(3)34(41)46-30)18-23-15-16-28(43-5)25(36)17-23/h7-12,14-17,20-22,26-27,30-32H,6,13,18-19H2,1-5H3,(H,37,40)(H,38,39)/b14-10+/t20-,21+,22-,26+,27-,30-,31+,32+/m0/s1	LFFZZUVEDYUSEH-JVQJDRCSSA-N	CC[C@H](C)[C@H]1C(=O)O[C@@H](C/C=C/C(=N[C@H](Cc2ccc(c(c2)Cl)OC)C(=NC[C@@H](C)C(=O)O1)O)O)[C@H](C)[C@@H]1[C@@H](c2ccccc2)O1
NPC108689	GRJMOLWUEHJNNM-FPJSXKKWSA-N	n.a.	n.a.	n.a.	379.11	-6.21	3.327	3.335	7.0	1.0	69.62	1.0	6.0	InChI=1S/C37H42O13/c1-20-18-27(45-21(2)38)30(47-23(4)40)36(19-44-33(42)25-14-10-8-11-15-25)32(49-34(43)26-16-12-9-13-17-26)29(46-22(3)39)28-31(48-24(5)41)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29+,30+,31-,32+,36+,37-/m1/s1	GRJMOLWUEHJNNM-FPJSXKKWSA-N	C[C@@H]1C[C@@H]([C@@H]([C@@]2(COC(=O)c3ccccc3)[C@H]([C@H]([C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC108691	YJLWCUHAERZZBY-VCCMTOOWSA-N	n.a.	n.a.	5321053	292.24	-5.06	4.053	4.014	2.0	2.0	40.46	4.0	2.0	InChI=1S/C19H32O2/c1-6-18(4,21)12-15-14(13-20)8-9-16-17(2,3)10-7-11-19(15,16)5/h6,8,15-16,20-21H,1,7,9-13H2,2-5H3/t15?,16?,18-,19?/m0/s1	YJLWCUHAERZZBY-VCCMTOOWSA-N	C=C[C@@](C)(CC1C(=CCC2C(C)(C)CCCC12C)CO)O
NPC108699	BRZWXKGDPAZBLF-WDIULGROSA-N	n.a.	n.a.	11540363	486.37	-6.002	4.774	5.715	4.0	2.0	66.76	2.0	5.0	InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22?,23?,24?,25+,28+,29-,30-,31+/m1/s1	BRZWXKGDPAZBLF-WDIULGROSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H]([C@@H](C(C)(C)C5CC[C@@]34C)O)O)C2[C@H]1C)C(=O)OC
NPC108701	YZIHSPLEUDRBMV-YXSMRIAXSA-N	n.a.	n.a.	101394760	550.17	-3.238	0.293	1.07	13.0	5.0	190.67	9.0	4.0	InChI=1S/C26H30O13/c1-3-14-24(36-12-15-23(32)35-9-8-26(14,15)33)39-25-21(31)20(30)22(18(11-27)37-25)38-19(29)7-5-13-4-6-16(28)17(10-13)34-2/h3-7,10,12,14,18,20-22,24-25,27-28,30-31,33H,1,8-9,11H2,2H3/b7-5+/t14-,18+,20+,21+,22+,24-,25-,26+/m0/s1	YZIHSPLEUDRBMV-YXSMRIAXSA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCC[C@@]12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O
NPC108706	2-Methyl-5-Hydroxy-6-(2-Butenyl-3-Hydroxymethyl)-7-(Beta-D-Glucopyranosyloxy)-4H-1-Benzopyran-4-One	5-hydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL2087919	70686987	438.15	-2.304	-0.302	-0.262	10.0	6.0	170.05	6.0	3.0	InChI=1S/C21H26O10/c1-9(7-22)3-4-11-13(6-14-16(17(11)25)12(24)5-10(2)29-14)30-21-20(28)19(27)18(26)15(8-23)31-21/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3-/t15-,18-,19+,20-,21-/m1/s1	VAWXDOOFPWDVPC-XQGMFAHKSA-N	OC/C(=C\Cc1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)C)/C
NPC108709	Quadranoside Iv	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate	CHEMBL500352	10372074	650.4	-3.76	2.951	2.987	10.0	7.0	177.14	5.0	6.0	InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1	OEGYWKLSOORPGU-SXLQXSQGSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@H]1C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC10871	XOKSQIGOCSEXEF-NGYPEZQGSA-N	n.a.	CHEMBL510782	44559015	638.3	-3.465	3.467	5.033	9.0	0.0	81.68	4.0	8.0	InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40?/m0/s1	XOKSQIGOCSEXEF-NGYPEZQGSA-N	COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(=O)([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C
NPC108721	Polypodin	(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one	CHEMBL502028	441833	496.3	-3.043	0.044	0.997	8.0	7.0	158.68	5.0	4.0	InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1	GMFLGNRCCFYOKL-ACCCYTKYSA-N	O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
NPC108724	GITYGECAVAWXHS-DNUMGFMBSA-N	n.a.	n.a.	n.a.	578.25	-2.842	2.757	6.126	9.0	3.0	139.59	5.0	7.0	InChI=1S/C33H38O9/c1-15(2)8-9-18-26-17(11-12-30(4,5)40-26)23(34)21-25(36)22-24(35)19-14-20-31(6,7)42-32(28(19)37,13-10-16(3)29(38)39)33(20,22)41-27(18)21/h8,10-12,19-20,22,24,34-35H,9,13-14H2,1-7H3,(H,38,39)/b16-10-/t19-,20-,22+,24-,32-,33-/m0/s1	GITYGECAVAWXHS-DNUMGFMBSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)[C@H]3[C@H]([C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)\C(=O)O)(C4=O)[C@@]35Oc12)O)O)C
NPC10873	HYTGGNIMZXFORS-ISIRUOLJSA-N	n.a.	n.a.	51027899	793.42	-3.472	1.513	3.196	15.0	5.0	218.82	12.0	7.0	InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19?,20?,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33+,36+,37?,38?,39-,40+,41-/m1/s1	HYTGGNIMZXFORS-ISIRUOLJSA-N	CCC(C)C(=O)O[C@H]1[C@@H](C2C(CN3CC(C)CCC3C2(C)O)C2C[C@@]34C(C(C(C5[C@]3(C)CCC([C@@]5(O)O4)OC(=O)C(C)(CC)O)OC(=O)C)OC(=O)C)[C@]12O)O
NPC108736	RFDVSXYPLPEIGZ-UHFFFAOYSA-N	n.a.	n.a.	433961	306.17	-2.641	1.36	2.505	3.0	1.0	32.34	0.0	8.0	InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2	RFDVSXYPLPEIGZ-UHFFFAOYSA-N	c1ccc2c(c1)C13C4CN5CCCC6(CCC3(C(C6)C4=O)N2)C15
NPC108737	GAFRJVYOKFJQKI-UHFFFAOYSA-N	n.a.	n.a.	5320331	382.21	-5.621	4.732	5.64	4.0	0.0	52.6	5.0	3.0	InChI=1S/C22H24N2O4/c1-4-13-14-6-8-17(25)24-10-9-22(20(14)24)15-7-5-12(27-2)11-16(15)23-19(22)18(13)21(26)28-3/h5-8,11,13-14,20,23H,4,9-10H2,1-3H3	GAFRJVYOKFJQKI-UHFFFAOYSA-N	CCC1C2C=CC(=O)N3CCC4(c5ccc(cc5NC4=C1C(=O)OC)OC)C23
NPC108745	NPSYWDNXSMBWKP-RODRUXPLSA-N	n.a.	n.a.	11968788	520.23	-3.864	1.98	1.906	10.0	6.0	158.3	5.0	4.0	InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3/t16?,20-,21-,22+,23-,27+/m1/s1	NPSYWDNXSMBWKP-RODRUXPLSA-N	COc1c2-c3cc(CCC(CCCCc(c2)c(c1OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)ccc3O
NPC108748	Quinovic Acid-3-Beta-O-(Beta-D-Quinovopyranosyl)-(27->1)-Beta-D-Glucopyranosyl Ester	(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid	CHEMBL505504	44567011	794.45	-3.406	3.363	3.389	14.0	8.0	232.9	7.0	7.0	InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1	QRVJUIRVDGCRAH-KZNIDIGNSA-N	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC108758	DYYYQLXAGIXUGM-JHZATVQFSA-N	n.a.	n.a.	92983345	318.22	-4.783	3.779	4.493	3.0	1.0	46.53	2.0	3.0	InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17+,20+/m0/s1	DYYYQLXAGIXUGM-JHZATVQFSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C/1\C[C@H](O)OC1=O
NPC108759	UBBRXVRQZJSDAK-ZJHGLIIDSA-N	n.a.	n.a.	70698035	380.2	-4.843	5.181	6.254	4.0	1.0	59.67	4.0	6.0	InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1	UBBRXVRQZJSDAK-ZJHGLIIDSA-N	CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]2CC[C@]43C(=C2)C(=O)O/C/4=C\CCC)C(=O)O1
NPC108770	SZOPSAFLRCYJCX-MLONCLLVSA-N	n.a.	n.a.	n.a.	370.2	-1.482	-0.284	0.95	7.0	4.0	116.45	5.0	2.0	InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/t11-,13-,14-,15-,16+,17-,18-/m1/s1	SZOPSAFLRCYJCX-MLONCLLVSA-N	CC1=CC(=O)CC(C)(C)[C@@H]1C=C[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC108775	PKCWGPIJGQKWGE-UHFFFAOYSA-N	n.a.	n.a.	5321590	718.28	-3.636	0.889	1.443	15.0	3.0	221.79	9.0	7.0	InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3	PKCWGPIJGQKWGE-UHFFFAOYSA-N	CC1C=C2C(C)(C3C1C1(C)C(C4C(C(C1OC(=O)C)OC(=O)CO)C1(C)C(CC5C(C1OC(=O)C)O5)C(=O)C4O)C3OC(=O)C)C(C)(C(=O)O2)O
NPC108776	OWJGPKODAQRZIX-WGALMZEGSA-N	n.a.	n.a.	n.a.	696.34	-2.664	0.638	0.771	14.0	8.0	228.97	7.0	7.0	InChI=1S/C35H52O14/c1-16-29(25(39)27(41)31(43)46-16)49-32-28(42)26(40)30(23(13-36)48-32)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,15-16,18-23,25-32,36,39-44H,3-10,12-14H2,1-2H3/t16-,18+,19+,20-,21+,22-,23-,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35+/m1/s1	OWJGPKODAQRZIX-WGALMZEGSA-N	C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1CC[C@@]2(C=O)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)O
NPC108779	DTUQWGWMVIHBKE-PXLNOETPSA-N	n.a.	n.a.	10441698	122.07	-1.574	0.462	1.239	1.0	0.0	17.07	2.0	1.0	InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/i7+1D	DTUQWGWMVIHBKE-PXLNOETPSA-N	c1ccc(cc1)C[13C](=O)[2H]
NPC108785	YPZQHCLBLRWNMJ-OPRDCNLKSA-N	n.a.	n.a.	16667664	168.12	-1.163	1.038	1.438	2.0	0.0	26.3	3.0	1.0	InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10-/m1/s1	YPZQHCLBLRWNMJ-OPRDCNLKSA-N	C=C[C@]1(C)CC[C@H]([C@H](C)C=O)O1
NPC108800	Naphthalen-1-Amine	naphthalen-1-amine	CHEMBL57394	8640	143.07	-2.733	2.479	2.392	1.0	2.0	26.02	0.0	2.0	InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2	RUFPHBVGCFYCNW-UHFFFAOYSA-N	Nc1cccc2c1cccc2
NPC108804	JRZMRXGXGXQDFH-YNXRVEAYSA-N	n.a.	CHEMBL552708	45271785	628.28	-5.311	3.504	4.781	10.0	5.0	165.25	9.0	6.0	InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)29(40)36(35,44)31(18)46-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31+,35+,36+/m1/s1	JRZMRXGXGXQDFH-YNXRVEAYSA-N	CC1=C[C@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(COC(=O)C)[C@H]([C@@]3([C@H]1OC(=O)c1ccccc1N=C(c1ccccc1N)O)O)O)C2=O)C4(C)C
NPC10881	QCUVZXMNVYCAAJ-XJKSGUPXSA-N	n.a.	n.a.	n.a.	318.07	-2.712	0.858	0.825	7.0	3.0	117.2	2.0	3.0	InChI=1S/C16H14O7/c1-22-13-6-8(17)2-3-16(13,21)14-7-11(20)15-10(19)4-9(18)5-12(15)23-14/h2-5,7,13,18-19,21H,6H2,1H3/t13-,16+/m0/s1	QCUVZXMNVYCAAJ-XJKSGUPXSA-N	CO[C@H]1CC(=O)C=C[C@@]1(c1cc(=O)c2c(cc(cc2o1)O)O)O
NPC108811	Procyanidin B1	(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol	CHEMBL504937	11250133	578.14	-4.722	1.618	2.557	12.0	10.0	220.76	3.0	6.0	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1	XFZJEEAOWLFHDH-UKWJTHFESA-N	Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
NPC108818	PZHIVNBTNDVCEU-VBKFSLOCSA-N	n.a.	n.a.	10554599	546.26	-3.063	4.62	6.361	7.0	2.0	102.27	14.0	3.0	InChI=1S/C33H38O7/c1-5-7-8-9-10-11-12-16-25(17-14-13-15-24(34)6-2)40-33(3,4)30(35)23-38-32-26-18-19-31(36)39-29(26)22-28-27(32)20-21-37-28/h6,12,16,18-22,24-25,30,34-35H,2,5,7-11,23H2,1,3-4H3/b16-12-	PZHIVNBTNDVCEU-VBKFSLOCSA-N	CCCCCCC/C=C\C(C#CC#CC(C=C)O)OC(C)(C)C(COc1c2ccc(=O)oc2cc2c1cco2)O
NPC108820	UTVLNNVHVYZXEC-UHFFFAOYSA-N	n.a.	n.a.	5315646	220.18	-4.335	3.89	4.273	1.0	0.0	17.07	3.0	2.0	InChI=1S/C15H24O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12H,5,7-10H2,1-4H3	UTVLNNVHVYZXEC-UHFFFAOYSA-N	CC(=CCCC1(C)C2CCC1(C)C(=O)C2)C
NPC108824	BPJCFHARVKYGQI-VXQACOIFSA-N	n.a.	n.a.	n.a.	404.18	-2.36	1.115	1.594	7.0	2.0	117.97	3.0	3.0	InChI=1S/C22H28O7/c1-7-20(5)9-12(24)16-21(6)10-13(29-11(2)23)17(26)19(3,4)14(21)8-15(25)22(16,28)18(20)27/h7,10,14-16,25,28H,1,8-9H2,2-6H3/t14-,15+,16+,20-,21-,22-/m1/s1	BPJCFHARVKYGQI-VXQACOIFSA-N	C=C[C@]1(C)CC(=O)[C@H]2[C@]3(C)C=C(C(=O)C(C)(C)[C@H]3C[C@@H]([C@@]2(C1=O)O)O)OC(=O)C
NPC108831	Alpha-Rhamnoisorobin	3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	CHEMBL1289337	25079965	432.11	-4.204	1.166	2.148	10.0	6.0	170.05	3.0	4.0	InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1	HQNOUCSPWAGQND-GKLNBGJFSA-N	O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O
NPC108837	MWOQLGAENOKSHS-HNUYGTDJSA-N	n.a.	n.a.	n.a.	465.27	-3.082	1.078	1.435	8.0	2.0	97.69	6.0	6.0	InChI=1S/C25H39NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-17,19-21,28-29H,6-12H2,1-5H3/t13-,14-,15+,16-,17-,19-,20+,21+,22+,23-,24+,25-/m1/s1	MWOQLGAENOKSHS-HNUYGTDJSA-N	CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5C6=O)([C@@]([C@H]([C@H]23)OC)([C@@H]14)O)O)OC)OC)COC
NPC108840	(4As,6Ar,6Bs,8R,8As,9R,12As,12Br,14As,14Bs)-8-Hydroxy-2,2,4A,6A,8A,9,12B,14A-Octamethylhexadecahydropicene-3,5,10(6Bh,11H,14Bh)-Trione	(4aS,6aR,6aR,6bS,8R,8aS,9R,12aS,14aS,14bS)-8-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-4,6,6b,7,8,9,11,12,12a,13,14,14b-dodecahydro-1H-picene-3,5,10-trione	CHEMBL490988	15109247	470.34	-3.992	3.341	3.619	4.0	1.0	71.44	0.0	5.0	InChI=1S/C30H46O4/c1-17-18(31)9-10-19-26(4)11-12-28(6)21-14-25(2,3)23(33)15-27(21,5)24(34)16-29(28,7)20(26)13-22(32)30(17,19)8/h17,19-22,32H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m0/s1	AQSQZYRCGPMIGT-ABAOYDBWSA-N	O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC(C)(C)C(=O)C1)C)C
NPC108843	XWWQJYXCACMZIO-AHORZVRYSA-N	n.a.	n.a.	n.a.	217.96	-0.465	0.999	0.813	3.0	3.0	60.69	1.0	1.0	InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,16-,18+,19-,20+/m0/s1	XWWQJYXCACMZIO-AHORZVRYSA-N	C=C1[C@@H]2CC[C@H]3[C@]45CO[C@]([C@H]([C@@H]5C(C)(C)CC[C@@H]4O)O)([C@@]3([C@@H]1O)[C@@H]2O)O
NPC108847	Grixazone B	9-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-8-amino-7-oxophenoxazine-2-carboxylic acid	CHEMBL1224597	49866209	417.06	-2.596	0.283	0.955	10.0	5.0	173.55	7.0	3.0	InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1	KUPQDUIOULXTJZ-JTQLQIEISA-N	CC(=N[C@@H](CSc1c(c(=O)cc2-c1nc1cc(ccc1o2)C(=O)O)N)C(=O)O)O
NPC108849	AGKYIOIIEPFTEV-NURSKSIHSA-N	n.a.	n.a.	11767947	794.43	-4.995	4.228	4.644	12.0	2.0	133.87	10.0	9.0	InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38+,39?,40-,43-,44-,45+,46+/m1/s1	AGKYIOIIEPFTEV-NURSKSIHSA-N	CC[C@@H]1C[C@H]2C[C@](c3cc4c(cc3OC)N(C)C3[C@@]54CCN4CC=C[C@](CC)([C@@H]54)[C@H]([C@@]3(C(=O)OC)O)OC(=O)C)(c3c(CCN(C1)C2)c1ccccc1[nH]3)C(=O)OC
NPC108855	VUGXECYJWAHENH-PQWQBGBSSA-N	n.a.	n.a.	5321981	378.24	-3.586	2.786	3.933	5.0	0.0	69.67	6.0	2.0	InChI=1S/C22H34O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13-14,16-18,20H,9-11H2,1-7H3/b12-8-/t13-,14?,16?,17?,18-,20+/m0/s1	VUGXECYJWAHENH-PQWQBGBSSA-N	C/C=C(/C)\C(=O)O[C@@H]1C[C@H](C)C2CC(=O)C(C)C2C[C@@H]1C(C)(C)OC(=O)C
NPC108857	QHGPIJMPUOVBOL-UHFFFAOYSA-N	n.a.	n.a.	626354	294.13	-7.195	4.281	5.64	3.0	0.0	47.28	0.0	4.0	InChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3	QHGPIJMPUOVBOL-UHFFFAOYSA-N	Cc1coc2c1C(=O)c1ccc3c(CCCC3(C)C)c1C2=O
NPC108859	XOMNYGJNLZNDOL-UHFFFAOYSA-N	n.a.	n.a.	11186717	414.39	-7.007	6.828	8.142	1.0	1.0	20.23	5.0	4.0	InChI=1S/C20H16O5/c1-20(2)6-5-11-7-12(8-16(22)19(11)25-20)15-10-24-17-9-13(21)3-4-14(17)18(15)23/h3-10,21-22H,1-2H3	XOMNYGJNLZNDOL-UHFFFAOYSA-N	CC1(C)C=Cc2cc(cc(c2O1)O)c1coc2cc(ccc2c1=O)O
NPC108860	QQQCWVDPMPFUGF-CYBMUJFWSA-N	n.a.	n.a.	821279	172.15	-2.766	2.919	3.525	2.0	0.0	26.3	7.0	0.0	InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m1/s1	QQQCWVDPMPFUGF-CYBMUJFWSA-N	COc1cc(cc2c1C(=O)C[C@H](c1ccccc1)O2)O
NPC108862	WNBCMONIPIJTSB-UHFFFAOYSA-N	n.a.	n.a.	5088914	340.08	-2.045	-0.037	-1.057	9.0	5.0	149.82	3.0	3.0	InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2	WNBCMONIPIJTSB-UHFFFAOYSA-N	c1cc(=O)oc2cc(c(cc12)O)OC1C(C(C(C(CO)O1)O)O)O
NPC108870	XFSOIGVOVJTBKR-ISCMDCNBSA-N	n.a.	n.a.	70697734	652.28	-4.56	3.477	4.018	10.0	4.0	135.58	14.0	6.0	InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1	XFSOIGVOVJTBKR-ISCMDCNBSA-N	COc1ccc(cc1)[C@]12[C@@H](c3ccccc3)[C@H](C(=NCCCCN=C(c3ccccc3)O)O)[C@@](c3c(cc(cc3O2)OC)OC)([C@H]1O)O
NPC10888	MMPBHSBVPREJQC-DPXQDECBSA-N	n.a.	n.a.	n.a.	340.08	-1.777	-0.553	-0.465	9.0	5.0	149.82	3.0	3.0	InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10+,11+,12-,15+/m1/s1	MMPBHSBVPREJQC-DPXQDECBSA-N	c1cc(c(c2c1ccc(=O)o2)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
NPC108897	OYLWPOLNGAYAOO-HYVCAIAMSA-N	n.a.	n.a.	n.a.	355.25	-3.877	3.251	3.131	3.0	0.0	37.38	3.0	4.0	InChI=1S/C23H33NO2/c1-15(24(3)4)19-7-8-21-18-6-5-16-13-17(26)9-11-22(16,2)20(18)10-12-23(19,21)14-25/h9,11,13-15,18-21H,5-8,10,12H2,1-4H3/t15-,18-,19+,20+,21-,22-,23-/m0/s1	OYLWPOLNGAYAOO-HYVCAIAMSA-N	C[C@@H]([C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C=O)N(C)C
NPC1089	(S)-5,7-Dihydroxy-6-Prenylflavanone	(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL2165236	6546086	324.14	-3.954	3.452	5.087	4.0	2.0	66.76	3.0	3.0	InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3/t17-/m0/s1	UOWOIGNEFLTNAW-KRWDZBQOSA-N	CC(=CCc1c(cc2c(C(=O)C[C@@H](c3ccccc3)O2)c1O)O)C
NPC108905	RPCTUYZLPGGPJD-QLUOKRFBSA-N	n.a.	n.a.	5320697	520.3	-2.939	0.702	1.59	8.0	5.0	144.52	3.0	5.0	InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t14?,15?,16?,17?,19-,21+,22-,23?,24?,26+,27+,28?,29?/m0/s1	RPCTUYZLPGGPJD-QLUOKRFBSA-N	CC1C(CC(C(C)(C2CCC3(C4=CC(=O)[C@@H]5C[C@H]([C@H](C[C@]5(C)C4CC[C@]23C)O)O)O)O)OC1=O)C(C)O
NPC108908	GZQWDMACVJFPRW-STQMWFEESA-N	n.a.	n.a.	10364396	413.13	-2.163	-0.852	-3.025	10.0	7.0	179.05	14.0	1.0	InChI=1S/C17H23N3O7S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-28-8-10-1-3-11(21)4-2-10/h1-4,12-13,21H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	GZQWDMACVJFPRW-STQMWFEESA-N	c1cc(ccc1CSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O
NPC108912	SLGKCOCDZZQQLY-NXAIOARDSA-N	n.a.	n.a.	5281466	232.15	-4.662	4.345	4.311	2.0	1.0	33.37	0.0	2.0	InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7+,11-6+	SLGKCOCDZZQQLY-NXAIOARDSA-N	C/C/1=C\CC2=C(C)C(=O)OC2C/C(=C/CC1)/C
NPC108917	BRAQGYOYQRQKSH-LCBPFCOWSA-N	n.a.	n.a.	101244247	794.41	-4.988	2.483	2.911	15.0	3.0	179.29	8.0	8.0	InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20+,21-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38-,40-,41-/m0/s1	BRAQGYOYQRQKSH-LCBPFCOWSA-N	C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1[C@H](C)O[C@@H](C[C@H]1OC)O[C@@H]1CC2=CC[C@H]3[C@H](CCC4=CO[C@]5(C)[C@H]4[C@@H](CO5)OC3=O)[C@@]2(C)C[C@H]1O)OC)O
NPC108933	QGCLTZPRWFBWML-JGCGQSQUSA-N	n.a.	n.a.	n.a.	510.5	-7.734	4.926	11.955	3.0	1.0	46.53	31.0	0.0	InChI=1S/C33H66O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-30-33(35)36-31-27-29-32(34)28-25-23-8-6-4-2/h32,34H,3-31H2,1-2H3/t32-/m1/s1	QGCLTZPRWFBWML-JGCGQSQUSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC[C@@H](CCCCCCC)O
NPC108936	CDHVUVGZJHHASH-QJEBFHEISA-N	n.a.	n.a.	n.a.	282.15	-1.77	0.365	0.493	5.0	3.0	86.99	3.0	4.0	InChI=1S/C15H22O5/c1-7(4-16)9-10-8-2-3-14(6-17)5-15(8,14)12(18)11(9)20-13(10)19/h7-12,16-18H,2-6H2,1H3/t7-,8-,9-,10-,11-,12+,14-,15-/m0/s1	CDHVUVGZJHHASH-QJEBFHEISA-N	C[C@@H](CO)[C@H]1[C@@H]2[C@@H]3CC[C@]4(C[C@@]34[C@@H]([C@H]1OC2=O)O)CO
NPC108937	Mammea A/Ac Cyclo F	(8S)-6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one	CHEMBL478710	44584740	408.16	-3.782	3.238	4.974	6.0	2.0	96.97	5.0	4.0	InChI=1S/C24H24O6/c1-4-8-16(25)20-21(27)19-14(13-9-6-5-7-10-13)12-18(26)30-22(19)15-11-17(24(2,3)28)29-23(15)20/h5-7,9-10,12,17,27-28H,4,8,11H2,1-3H3/t17-/m0/s1	OBYOQQBVJXSKIF-KRWDZBQOSA-N	CCCC(=O)c1c(c2c(cc(=O)oc2c2C[C@@H](C(C)(C)O)Oc12)c1ccccc1)O
NPC108939	CWMYODFAUAJKIV-UHFFFAOYSA-N	n.a.	n.a.	270601	143.13	0.441	-0.278	0.467	2.0	1.0	23.47	2.0	1.0	InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3	CWMYODFAUAJKIV-UHFFFAOYSA-N	CC(CC1CCCN1C)O
NPC108945	KUFXJZXMWHNCEH-CVRLYYSRSA-N	n.a.	n.a.	89528182	218.17	-3.301	2.583	3.331	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12?,15-/m0/s1	KUFXJZXMWHNCEH-CVRLYYSRSA-N	C=C(C)C1CC[C@@]2(C)CCC(=O)C(=C2C1)C
NPC108952	IZXYHAXVIZHGJV-NXEZZACHSA-N	n.a.	n.a.	5319367	154.14	-1.808	2.237	2.851	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m1/s1	IZXYHAXVIZHGJV-NXEZZACHSA-N	CC(C)[C@@H]1C=C[C@](C)(CC1)O
NPC108954	IMSLBKHRWPJCJZ-JILLZZLSSA-N	n.a.	n.a.	101282628	374.32	-4.899	4.234	4.759	2.0	2.0	40.46	2.0	4.0	InChI=1S/C25H42O2/c1-16(15-26)17-9-13-25(6)19-7-8-20-22(2,3)21(27)11-12-23(20,4)18(19)10-14-24(17,25)5/h16-17,20-21,26-27H,7-15H2,1-6H3/t16-,17-,20+,21+,23-,24-,25+/m1/s1	IMSLBKHRWPJCJZ-JILLZZLSSA-N	C[C@H](CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)O
NPC108957	N-[(7R)-1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5H-Benzo[A]Heptalen-7-Yl]Acetamide	N-[(7R)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide	CHEMBL330320	53278	399.17	-2.909	1.572	1.065	7.0	1.0	83.09	6.0	3.0	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1	IAKHMKGGTNLKSZ-MRXNPFEDSA-N	COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@@H](CC2)N=C(O)C)OC
NPC108960	AXFCXVIWQKROFQ-IGGMFFKTSA-N	n.a.	n.a.	n.a.	296.2	-3.102	2.459	2.444	4.0	2.0	66.76	9.0	0.0	InChI=1S/C17H28O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,15-16,19-20H,1,10-11H2,2-6H3/b13-9+/t15-,16-,17+/m1/s1	AXFCXVIWQKROFQ-IGGMFFKTSA-N	C=C[C@@](C)(C[C@@H](/C=C(\C)/C[C@@H](C=C(C)C)OC(=O)C)O)O
NPC108962	YMKWNRDVGOVSHY-MAUMQABQSA-N	n.a.	n.a.	637192	196.07	-0.909	0.76	0.531	4.0	1.0	55.76	1.0	2.0	InChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7-,8+,9-/m0/s1	YMKWNRDVGOVSHY-MAUMQABQSA-N	C[C@@H]([C@@H]1C=C[C@H]2[C@@H](C=CC(=O)O2)O1)O
NPC108970	YTFVRYKNXDADBI-PLNGDYQASA-N	n.a.	n.a.	1715138	384.12	-3.916	2.907	4.416	7.0	3.0	105.45	3.0	4.0	InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/p-1/b5-4-	YTFVRYKNXDADBI-PLNGDYQASA-N	COc1cc(/C=C\C(=O)[O-])cc(c1OC)OC
NPC108989	JEKCKWPBPSRHKB-XZUFWZIOSA-N	n.a.	n.a.	n.a.	638.08	-3.125	0.811	3.452	13.0	4.0	214.33	2.0	9.0	InChI=1S/C31H23ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)22(38)14-9(33)3-4-10(34)15(14)26(30)41)20(32)25-16(21(13)37)23(39)17-11(35)5-6-12(36)31(17,44-25)28(42)43-2/h3-4,12,18,27,33-37,40H,5-7H2,1-2H3/t12-,18-,27-,29-,30+,31+/m0/s1	JEKCKWPBPSRHKB-XZUFWZIOSA-N	C[C@]12[C@H]3c4c(C[C@]5(C(=C3O)C(=O)c3c(ccc(c3C5=O)O)O)[C@H]1O2)c(c1c(c4O)C(=O)C2=C(CC[C@@H]([C@@]2(C(=O)OC)O1)O)O)Cl
NPC108994	NDJILOHYAHLIPO-CTKLGVQLSA-N	n.a.	CHEMBL129992	10319040	404.16	-6.161	4.347	6.224	5.0	1.0	68.9	1.0	6.0	InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19-,20-,24+/m0/s1	NDJILOHYAHLIPO-CTKLGVQLSA-N	C[C@H]1Oc2c3c(O[C@@H]4[C@H]3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1
NPC109005	BKDDAPVFJMGFQO-GMXDOPQRSA-N	n.a.	n.a.	n.a.	446.34	-2.459	3.988	4.212	4.0	2.0	74.6	3.0	4.0	InChI=1S/C28H46O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-18,21-24,31-32H,7-16H2,1-6H3/t17-,18-,21-,22+,23-,24-,27+,28+/m0/s1	BKDDAPVFJMGFQO-GMXDOPQRSA-N	CC1(C)[C@@H]2CCC(=O)[C@H](CC[C@H]3C(=O)CC[C@@H]4C(C)(C)[C@H](CC[C@]34C)O)[C@@]2(C)CC[C@@H]1O
NPC109018	MVWAXUNYPUAEMM-DNWOIVNPSA-N	n.a.	n.a.	101191029	1264.61	-2.939	-0.077	0.445	28.0	14.0	428.12	18.0	10.0	InChI=1S/C60H96O28/c1-9-29(64)31-18-24(2)60(88-31)17-16-58(7)28-10-11-35-56(5,27(28)12-15-59(58,60)8)14-13-36(57(35,6)23-79-26(4)63)84-52-46(75)44(73)40(69)34(83-52)22-78-54-49(38(67)30(65)21-77-54)86-55-50(87-51-45(74)42(71)37(66)25(3)80-51)48(41(70)33(20-62)82-55)85-53-47(76)43(72)39(68)32(19-61)81-53/h24-25,30-55,61-62,65-76H,9-23H2,1-8H3/t24-,25+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+/m1/s1	MVWAXUNYPUAEMM-DNWOIVNPSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(COC(=O)C)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC109024	LEXBBZCFWJNTGC-PCUPICAESA-N	n.a.	n.a.	13821246	238.08	-2.638	3.142	2.117	5.0	1.0	64.99	5.0	1.0	InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12+,13-,14-/m1/s1	LEXBBZCFWJNTGC-PCUPICAESA-N	C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)O)[C@@H](C)C(=O)O2
NPC109034	2-Methyl-(E)-2-Butenal	(E)-2-methylbut-2-enal	CHEMBL53493	5321950	84.06	-0.758	0.776	0.596	1.0	0.0	17.07	1.0	0.0	InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+	ACWQBUSCFPJUPN-HWKANZROSA-N	C/C=C(/C=O)\C
NPC109037	WIYNNRAMPXOSHH-ALKAMXOTSA-N	n.a.	n.a.	101408072	492.38	-4.68	2.893	3.226	5.0	5.0	101.15	1.0	5.0	InChI=1S/C30H52O5/c1-25(2)19-8-14-30(35)16-26(3)11-7-20-27(4,12-10-23(34)29(20,6)17-31)21(26)15-18(32)24(30)28(19,5)13-9-22(25)33/h18-24,31-35H,7-17H2,1-6H3/t18-,19+,20-,21+,22-,23-,24-,26+,27+,28+,29-,30+/m1/s1	WIYNNRAMPXOSHH-ALKAMXOTSA-N	CC1(C)[C@@H]2CC[C@@]3(C[C@]4(C)CC[C@@H]5[C@](C)(CC[C@H]([C@]5(C)CO)O)[C@H]4C[C@H]([C@@H]3[C@@]2(C)CC[C@H]1O)O)O
NPC10904	Triptersinin H	n.a.	CHEMBL2335697	71524361	695.22	-3.168	1.918	2.963	15.0	1.0	200.13	14.0	6.0	InChI=1S/C35H37NO14/c1-19(37)45-18-34-24(47-30(40)22-9-13-43-16-22)8-11-33(5,42)35(34)27(46-20(2)38)25(32(3,4)50-35)26(48-29(39)21-7-6-12-36-15-21)28(34)49-31(41)23-10-14-44-17-23/h6-7,9-10,12-17,24-28,42H,8,11,18H2,1-5H3/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1	URQPCKDYFMWKKX-ZKJURUQPSA-N	CC(=O)OC[C@]12[C@H](CC[C@@](C)([C@]32[C@@H]([C@@H]([C@H]([C@H]1OC(=O)c1ccoc1)OC(=O)c1cccnc1)C(C)(C)O3)OC(=O)C)O)OC(=O)c1ccoc1
NPC109042	CHDWJDUCMSJPPJ-OHNCOSGTSA-N	n.a.	n.a.	14701065	713.54	-2.456	4.537	6.473	10.0	7.0	168.94	33.0	1.0	InChI=1S/C19H36/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17-	CHDWJDUCMSJPPJ-OHNCOSGTSA-N	CCCCC/C=C\C/C=C\CCCCCCCCC
NPC109043	NXJOCELNFPGKIV-OBKWUGBJSA-N	n.a.	n.a.	n.a.	692.34	-3.604	1.069	1.802	13.0	7.0	208.74	6.0	7.0	InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23-,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1	NXJOCELNFPGKIV-OBKWUGBJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)c1ccc(=O)oc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC109054	KUKCUROTFRBUNU-UHFFFAOYSA-N	n.a.	n.a.	5316316	486.3	-3.995	2.406	4.192	6.0	3.0	104.06	1.0	3.0	InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)	KUKCUROTFRBUNU-UHFFFAOYSA-N	C1=C(C(=O)O)OC(C(C1O)O)C(=O)O
NPC109059	Laxiflorin J	n.a.	CHEMBL516668	637474	344.16	-3.258	0.704	1.598	5.0	1.0	80.67	0.0	6.0	InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13-15,22H,1,4-8H2,2-3H3/t10-,11-,13-,14+,15-,19+,20-/m1/s1	LWOAEMJVKDXOEG-GVWZTLLNSA-N	C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)[C@@H](O)[C@H]1[C@@]23CO[C@@H](C1(C)C)CC2=O
NPC109071	OFMXGFHWLZPCFL-NFRXNELWSA-N	n.a.	n.a.	7067822	476.2	-3.428	2.05	2.819	9.0	4.0	142.75	11.0	3.0	InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24+,26+,27+,28-,29+,30-/m0/s1	OFMXGFHWLZPCFL-NFRXNELWSA-N	C[C@H]1C(=O)CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
NPC109074	UDPFVNCNMONXIZ-UHFFFAOYSA-N	n.a.	n.a.	23426733	339.76	-3.201	0.965	2.011	1.0	0.0	17.07	2.0	0.0	InChI=1S/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2	UDPFVNCNMONXIZ-UHFFFAOYSA-N	C(C(=O)C(Br)Br)I
NPC10908	Isotetrandrine	n.a.	CHEMBL504757	5351212	622.3	-6.034	4.054	6.34	8.0	0.0	61.86	4.0	8.0	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1	WVTKBKWTSCPRNU-IHLOFXLRSA-N	CN1CCc2cc(c3cc2[C@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)OC
NPC109083	Curcumin	(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one	CHEMBL116438	5281767	368.13	-3.921	2.82	2.742	6.0	2.0	93.06	8.0	2.0	InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-	ZIUSSTSXXLLKKK-KOBPDPAPSA-N	COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O
NPC109098	KPBBBVPEDCAESM-USYRYXCBSA-N	n.a.	n.a.	10567833	322.14	-2.093	0.979	0.73	6.0	2.0	93.06	2.0	3.0	InChI=1S/C17H22O6/c1-7-5-6-10-11(7)14-12(8(2)16(20)23-14)13(19)15(17(10,4)21)22-9(3)18/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11+,12-,13-,14-,15-,17+/m1/s1	KPBBBVPEDCAESM-USYRYXCBSA-N	CC1=CC[C@@H]2[C@H]1[C@@H]1[C@H](C(=C)C(=O)O1)[C@H]([C@H]([C@@]2(C)O)OC(=O)C)O
NPC109114	TWGYXCCDWSORFO-QHSBEEBCSA-N	n.a.	n.a.	14486926	220.18	-4.362	3.05	3.637	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1	TWGYXCCDWSORFO-QHSBEEBCSA-N	C=C(C)[C@@H]1CC=C2CC[C@H]([C@@H](C)[C@@]2(C)C1)O
NPC109120	JYCIHINDEPKHOH-CKNKCFPQSA-N	n.a.	n.a.	n.a.	466.21	-0.333	1.337	-0.213	10.0	0.0	114.43	4.0	3.0	InChI=1S/C23H32NO9/c1-7-16-20(30-14(3)25)13(2)23(5,32-15(4)26)19(27)12-29-17-8-10-24(6)11-9-18(21(17)33-24)31-22(16)28/h7-8,13,18,20-21H,9-12H2,1-6H3/q+1/b16-7-/t13-,18-,20-,21+,23-,24-/m0/s1	JYCIHINDEPKHOH-CKNKCFPQSA-N	C/C=C\1/[C@H]([C@H](C)[C@@](C)(C(=O)COC2=CC[N@@+]3(C)CC[C@@H]([C@@H]2O3)OC1=O)OC(=O)C)OC(=O)C
NPC109131	KCFAQTZVEDBYAS-FEDFCMBSSA-N	n.a.	n.a.	n.a.	306.18	-2.201	1.955	2.202	4.0	0.0	52.6	5.0	2.0	InChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7-/t15-,16+,18+/m0/s1	KCFAQTZVEDBYAS-FEDFCMBSSA-N	C=C1CC/C=C(/COC)\C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(=O)C
NPC109139	POEYRUBMWIOMTB-QPPKQEJQSA-N	n.a.	n.a.	10003515	443.16	-3.878	1.457	1.126	9.0	2.0	105.56	0.0	8.0	InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1	POEYRUBMWIOMTB-QPPKQEJQSA-N	C[C@H]1C(=O)N2c3ccccc3[C@@]3(C[C@@H]4C(=N[C@@](C)(c5nc6ccccc6c(=O)n45)O3)O)[C@H]2N1
NPC109147	GNFYUVRTHDXQNH-YDFBLROQSA-N	n.a.	n.a.	n.a.	444.15	-4.131	1.397	1.374	10.0	1.0	112.63	6.0	5.0	InChI=1S/C22H24N2O8/c1-28-18(25)12-4-7-15-21(10-12)8-9-23-22(15,19(26)29-2)24(20(27)30-3)16-13(21)5-6-14-17(16)32-11-31-14/h5-6,10,15,23H,4,7-9,11H2,1-3H3/t15-,21+,22+/m1/s1	GNFYUVRTHDXQNH-YDFBLROQSA-N	COC(=O)C1=C[C@@]23CCN[C@]([C@@H]3CC1)(C(=O)OC)N(c1c2ccc2c1OCO2)C(=O)OC
NPC10915	Albizziine	2-amino-3-(carbamoylamino)propanoic acid	CHEMBL1330613	348153	147.06	-1.429	-1.534	-3.548	6.0	6.0	118.44	4.0	0.0	InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)	GZYFIMLSHBLMKF-UHFFFAOYSA-N	OC(=N)NCC(C(=O)O)N
NPC109151	Epipachysamine D	N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide	CHEMBL136933	10433924	450.36	-4.739	4.991	6.609	3.0	1.0	32.34	5.0	5.0	InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1	SFKPSOAYNYYOLN-IBWRYCSWSA-N	CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(c1ccccc1)O)C)C
NPC109156	ARNXIFIKBFAWQG-JTTNXXOSSA-N	n.a.	n.a.	101259884	405.22	-3.736	3.583	3.351	7.0	2.0	84.53	4.0	5.0	InChI=1S/C22H31NO6/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(26-4)21(25)27-18)29-22(16,28-15)9-6-10-23(13)17/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-/m0/s1	ARNXIFIKBFAWQG-JTTNXXOSSA-N	CC[C@H]([C@H]1CC[C@@H]2[C@H]3[C@H]4[C@H](C)/C(=C/5\C(=C(C(=O)O5)OC)C)/O[C@]4(CCCN13)O2)O
NPC109163	KMLPLPOAFAPFFE-HNNXBMFYSA-N	n.a.	n.a.	15726908	385.19	-2.774	2.865	2.546	6.0	0.0	49.39	5.0	4.0	InChI=1S/C22H27NO5/c1-23-8-7-13-18-15(23)9-12-10-16(24-2)17(25-3)11-14(12)19(18)21(27-5)22(28-6)20(13)26-4/h10-11,15H,7-9H2,1-6H3/t15-/m0/s1	KMLPLPOAFAPFFE-HNNXBMFYSA-N	CN1CCc2c3[C@@H]1Cc1cc(c(cc1-c3c(c(c2OC)OC)OC)OC)OC
NPC109169	VYQQXFBYXXDDMI-GBDOURBHSA-N	n.a.	n.a.	102061533	1724.19	-1.951	1.403	2.756	48.0	27.0	810.6	24.0	12.0	InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)118-61-55(99)42(115-74(122-69(107)22-9-35(84)50(94)36(85)10-22)63(61)120-67(105)20-5-31(80)48(92)32(81)6-20)16-112-72(110)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88)52(96)56(44)100)73(111)117-60-43(17-113-71(25)109)116-75(123-70(108)23-11-37(86)51(95)38(87)12-23)64(121-68(106)21-7-33(82)49(93)34(83)8-21)62(60)119-66(104)19-3-29(78)47(91)30(79)4-19/h1-15,42-43,55,60-64,74-102H,16-17H2/t42-,43-,55-,60-,61+,62+,63-,64-,74+,75+/m1/s1	VYQQXFBYXXDDMI-GBDOURBHSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H](COC(=O)c2cc(c(c(c2Oc2cc3c(-c4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@@H](COC3=O)O[C@H]([C@@H]([C@H]4OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)c(c2O)O)O)O)O)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O
NPC109180	Crotafuran B	n.a.	CHEMBL267742	10358740	322.08	-4.509	3.099	3.652	5.0	1.0	68.9	1.0	5.0	InChI=1S/C19H14O5/c1-9(20)16-7-13-15(23-16)5-4-11-14-8-22-17-6-10(21)2-3-12(17)19(14)24-18(11)13/h2-7,14,19,21H,8H2,1H3/t14-,19-/m0/s1	RRVLNZLJKIPESL-LIRRHRJNSA-N	CC(=O)c1cc2c(ccc3[C@@H]4COc5cc(ccc5[C@@H]4Oc23)O)o1
NPC109183	7-Methoxychamanetin	(2S)-5-hydroxy-8-[(2-hydroxyphenyl)methyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL1835967	56682299	376.13	-4.203	3.644	4.628	5.0	2.0	75.99	4.0	4.0	InChI=1S/C23H20O5/c1-27-21-13-19(26)22-18(25)12-20(14-7-3-2-4-8-14)28-23(22)16(21)11-15-9-5-6-10-17(15)24/h2-10,13,20,24,26H,11-12H2,1H3/t20-/m0/s1	YPZIHZGUQNBTAR-FQEVSTJZSA-N	COc1cc(c2C(=O)C[C@@H](c3ccccc3)Oc2c1Cc1ccccc1O)O
NPC109192	RYAHJFGVOCZDEI-HJRIULOKSA-N	n.a.	n.a.	3037126	263.19	-3.055	3.572	3.232	3.0	0.0	29.54	1.0	4.0	InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1	RYAHJFGVOCZDEI-HJRIULOKSA-N	CC(C)[C@H]1[C@@H]2[C@@H]3CC[C@@H]4CN(C)[C@H]([C@H]1OC2=O)[C@]34C
NPC109195	Ajugamarin A1	[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate	CHEMBL1813866	6440613	548.26	-3.342	1.79	2.655	10.0	2.0	145.03	11.0	4.0	InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1	HZPBAEMQRBYDPW-CJARLIFWSA-N	C/C=C(\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(=O)C)[C@H](C[C@@H](C)[C@](C)(C[C@@H](C3=CC(=O)OC3)O)[C@@H]12)OC(=O)C
NPC109197	NAXNFKLYIAMLNJ-AENSMRSESA-N	n.a.	n.a.	n.a.	302.22	-4.262	3.543	4.683	2.0	1.0	37.3	1.0	4.0	InChI=1S/C20H30O2/c1-13-11-15-5-6-16-18(2,17(21)22)8-4-9-19(16,3)20(15)10-7-14(13)12-20/h11,14-16H,4-10,12H2,1-3H3,(H,21,22)/t14-,15+,16-,18+,19+,20-/m0/s1	NAXNFKLYIAMLNJ-AENSMRSESA-N	CC1=C[C@H]2CC[C@H]3[C@@](C)(CCC[C@@]3(C)[C@@]32CC[C@H]1C3)C(=O)O
NPC109219	IEOHWPUTLCTSCQ-KCQAQPDRSA-N	n.a.	n.a.	14038405	232.15	-3.281	3.551	4.199	2.0	1.0	33.37	2.0	2.0	InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,12-13H,1-2,7-8H2,3-5H3/t12-,13-,15+/m0/s1	IEOHWPUTLCTSCQ-KCQAQPDRSA-N	C=C[C@]1(C)C[C@H]2C(=C(C)C(=O)O2)C[C@H]1C(=C)C
NPC109221	QZMAMORONKZFIO-PQYCZKCXSA-N	n.a.	n.a.	60149145	238.19	-1.356	2.388	2.791	2.0	2.0	40.46	1.0	2.0	InChI=1S/C23H20O12/c24-6-13-17(28)19(30)20(31)23(34-13)33-12-5-8-14-9(4-11(26)16(27)18(14)29)22(32)35-21(8)7-2-1-3-10(25)15(7)12/h1-5,13,17,19-20,23-31H,6H2/t13-,17-,19+,20-,23-/m1/s1	QZMAMORONKZFIO-PQYCZKCXSA-N	c1cc2c(c(c1)O)c(cc1c3c(cc(c(c3O)O)O)c(=O)oc21)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC109223	CGKWSLSAYABZTL-SFHVURJKSA-N	n.a.	n.a.	14218028	340.13	-3.872	3.475	4.471	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3/t18-/m0/s1	CGKWSLSAYABZTL-SFHVURJKSA-N	CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)C
NPC109240	Protosappaninadimethylacetal	n.a.	CHEMBL2207726	11347693	318.11	-2.964	2.718	2.305	6.0	3.0	88.38	2.0	3.0	InChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3	SVSDBMDJWUPWHK-UHFFFAOYSA-N	COC1(Cc2cc(c(cc2-c2ccc(cc2OC1)O)O)O)OC
NPC109241	2-(4-Methoxyphenyl)Propanoic Acid	2-(4-methoxyphenyl)propanoic acid	CHEMBL370087	257576	180.08	-2.093	2.916	2.169	3.0	1.0	46.53	3.0	1.0	InChI=1S/C10H12O3/c1-7(10(11)12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3,(H,11,12)	KBDLTYNZHQRMQC-UHFFFAOYSA-N	CC(c1ccc(cc1)OC)C(=O)O
NPC109245	MOJZMWJRUKIQGL-WNCKYJNFSA-N	n.a.	n.a.	11182062	866.21	-4.572	2.057	3.622	18.0	15.0	331.14	5.0	9.0	InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1	MOJZMWJRUKIQGL-WNCKYJNFSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c([C@@H]3c4c(cc(c([C@@H]5c6c(cc(cc6O[C@H](c6ccc(c(c6)O)O)[C@H]5O)O)O)c4O[C@H](c4ccc(c(c4)O)O)[C@H]3O)O)O)c2O1)O)O)O)O)O
NPC109257	GTNBYGORCDLAFG-KAJSMZSISA-N	n.a.	n.a.	130868	476.17	-3.76	2.206	2.227	10.0	5.0	155.14	7.0	4.0	InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18+,20+,21-,22+,24+/m0/s1	GTNBYGORCDLAFG-KAJSMZSISA-N	COc1ccc(cc1)CC[C@H]1Cc2cc(cc(c2C(=O)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC10926	2,4,6,3',5'-Pentahydroxybenzophenone	(3,5-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone	CHEMBL1256380	19910294	262.05	-2.964	2.074	1.911	6.0	5.0	118.22	2.0	2.0	InChI=1S/C13H10O6/c14-7-1-6(2-8(15)3-7)13(19)12-10(17)4-9(16)5-11(12)18/h1-5,14-18H	UQRUMZDBXRBEPM-UHFFFAOYSA-N	c1c(cc(cc1O)O)C(=O)c1c(cc(cc1O)O)O
NPC109266	VAZJHGPTEDCROE-UHFFFAOYSA-N	n.a.	n.a.	71343354	352.33	-6.494	3.914	9.103	2.0	1.0	37.3	20.0	0.0	InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h8-9H,2-7,10-22H2,1H3,(H,24,25)	VAZJHGPTEDCROE-UHFFFAOYSA-N	CCCCCCCC=CCCCCCCCCCCCCCC(=O)O
NPC109268	VCWPWIIAWRHOAN-WKDAKXDRSA-N	n.a.	n.a.	n.a.	361.3	-4.42	4.099	4.535	3.0	2.0	49.33	3.0	4.0	InChI=1S/C23H39NO2/c1-14(24-15(2)25)19-7-8-20-18-6-5-16-13-17(26)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16-21,26H,5-13H2,1-4H3,(H,24,25)/t14-,16-,17+,18-,19+,20-,21-,22-,23+/m0/s1	VCWPWIIAWRHOAN-WKDAKXDRSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)N=C(C)O
NPC109275	Ethyl 3-(4-Hydroxy-3,5-Dimethoxyphenyl)Acrylate	ethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate	CHEMBL3580736	6439771	252.1	-2.934	2.76	2.526	5.0	1.0	64.99	6.0	1.0	InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+	DMQNLOWHFHPWEA-AATRIKPKSA-N	CCOC(=O)/C=C/c1cc(OC)c(c(c1)OC)O
NPC109280	UCTLRSWJYQTBFZ-DPPILSNQSA-N	n.a.	n.a.	7568440	384.34	-6.708	6.018	6.823	1.0	1.0	20.23	5.0	4.0	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24-,25-,26+,27-/m1/s1	UCTLRSWJYQTBFZ-DPPILSNQSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O
NPC109286	KPHXWWCESYQGHX-GQCTYLIASA-N	n.a.	n.a.	5366154	168.19	-5.494	4.83	5.53	0.0	0.0	0.0	7.0	0.0	InChI=1S/C12H24/c1-4-6-7-8-9-10-11-12(3)5-2/h4,6,12H,5,7-11H2,1-3H3/b6-4+	KPHXWWCESYQGHX-GQCTYLIASA-N	C/C=C/CCCCCC(C)CC
NPC109297	GTDWVHHOYGPTHH-AWNWBXKYSA-N	n.a.	n.a.	11635846	620.28	-3.876	1.48	3.423	12.0	4.0	174.35	5.0	7.0	InChI=1S/C32H44O12/c1-15-9-25(42-17(3)34)32(38)28(40-15)43-22-11-19-5-6-21-20(30(19,36)12-23(22)44-32)7-8-29(4)27(18-10-26(35)39-14-18)24(41-16(2)33)13-31(21,29)37/h10,15,19-25,27-28,36-38H,5-9,11-14H2,1-4H3/t15-,19+,20+,21-,22-,23-,24-,25+,27+,28+,29-,30-,31+,32+/m1/s1	GTDWVHHOYGPTHH-AWNWBXKYSA-N	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](C[C@]45O)OC(=O)C)[C@]3(C[C@H]1O2)O)O)OC(=O)C
NPC109298	MMCGXPYQSCQHMN-RXTIBHSBSA-N	n.a.	n.a.	5318221	268.2	-3.305	2.243	3.896	3.0	2.0	57.53	12.0	0.0	InChI=1S/C16H28O3/c1-2-12-15(17)13-10-8-6-4-3-5-7-9-11-14-16(18)19/h6,8,10,13,15,17H,2-5,7,9,11-12,14H2,1H3,(H,18,19)/b8-6-,13-10-	MMCGXPYQSCQHMN-RXTIBHSBSA-N	CCCC(/C=C\C=C/CCCCCCCC(=O)O)O
NPC109300	PAMXEQTZFGNGCU-NRLBVNAOSA-N	n.a.	n.a.	n.a.	608.17	-3.374	0.065	1.101	15.0	8.0	238.2	7.0	5.0	InChI=1S/C28H32O15/c1-10-25(42-28-23(36)21(34)19(32)17(9-29)41-28)22(35)24(37)27(39-10)43-26-16(38-2)8-15-18(20(26)33)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19,21-25,27-30,32-37H,9H2,1-2H3/t10-,17-,19-,21+,22-,23-,24-,25-,27+,28+/m0/s1	PAMXEQTZFGNGCU-NRLBVNAOSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1c(cc2c(c(=O)cc(c3ccc(cc3)O)o2)c1O)OC)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC109308	WIZZYKKFXRFBKY-AKJDGMEZSA-N	n.a.	n.a.	5316736	219.13	-1.643	1.181	1.79	3.0	0.0	29.54	0.0	4.0	InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4,10-11H,1-3,5-8H2/t10?,11-,13?/m0/s1	WIZZYKKFXRFBKY-AKJDGMEZSA-N	C1CCN2C3CC=C4CC(=O)OC4(C3)[C@@H]2C1
NPC10931	MVHNUTHABCQEMA-KYACVQQQSA-N	n.a.	n.a.	n.a.	1012.52	-3.947	1.478	2.22	20.0	9.0	307.12	12.0	8.0	InChI=1S/C51H80O20/c1-22-32(55)34(57)37(60)43(67-22)70-40-28(21-65-23(2)52)69-42(39(62)36(40)59)66-20-27-33(56)35(58)38(61)44(68-27)71-45(63)51-16-15-49(8)24(25(51)18-46(3,4)31(54)19-51)17-26(64-10)41-48(7)13-12-30(53)47(5,6)29(48)11-14-50(41,49)9/h17,22,25-30,32-44,53,55-62H,11-16,18-21H2,1-10H3/t22-,25-,26+,27+,28+,29-,30+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,48-,49+,50+,51+/m0/s1	MVHNUTHABCQEMA-KYACVQQQSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]12CC[C@]3(C)C(=C[C@H]([C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)OC)[C@@H]2CC(C)(C)C(=O)C1)O)O)O)O)O)O
NPC10932	Isorhapontigenin	5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol	CHEMBL110370	5318650	258.09	-2.55	3.349	2.89	4.0	3.0	69.92	3.0	2.0	InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+	ANNNBEZJTNCXHY-NSCUHMNNSA-N	COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O
NPC109322	Etofylline	7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione	CHEMBL699	1892	224.09	0.162	-0.43	-0.498	7.0	1.0	82.05	2.0	2.0	InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3	NWPRCRWQMGIBOT-UHFFFAOYSA-N	Cn1c2c(c(=O)n(C)c1=O)n(CCO)cn2
NPC109350	TZQLZVPXUSLRLJ-GMFFTIKUSA-N	n.a.	n.a.	6324778	768.21	-3.626	-0.175	0.582	20.0	9.0	311.03	15.0	5.0	InChI=1S/C34H40O20/c1-33(45,9-21(38)39)10-22(40)49-11-20-24(41)26(43)29(54-32-30(44)34(46,12-35)13-50-32)31(52-20)53-28-25(42)23-17(37)7-15(47-2)8-19(23)51-27(28)14-4-5-16(36)18(6-14)48-3/h4-8,20,24,26,29-32,35-37,41,43-46H,9-13H2,1-3H3,(H,38,39)/t20-,24-,26+,29-,30+,31+,32+,33+,34-/m1/s1	TZQLZVPXUSLRLJ-GMFFTIKUSA-N	C[C@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)OC)O)OC)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O)O
NPC109351	ZGQGMSVUSQHADH-RUBAWHMHSA-N	n.a.	n.a.	n.a.	661.48	-3.247	3.745	4.312	11.0	8.0	189.17	29.0	1.0	InChI=1S/C35H67NO10/c1-3-5-7-9-11-13-14-15-17-18-20-22-27(38)30(40)26(25-45-35-33(43)32(42)31(41)29(24-37)46-35)36-34(44)28(39)23-21-19-16-12-10-8-6-4-2/h15,17,26-33,35,37-43H,3-14,16,18-25H2,1-2H3,(H,36,44)/b17-15-/t26-,27+,28+,29+,30-,31+,32-,33+,35+/m0/s1	ZGQGMSVUSQHADH-RUBAWHMHSA-N	CCCCCCCC/C=C\CCC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)N=C([C@@H](CCCCCCCCCC)O)O)O)O
NPC109358	DNUNLBFMRIHNOC-JLGPQHSXSA-N	n.a.	n.a.	21672080	250.16	-3.454	0.89	0.967	3.0	2.0	57.53	1.0	3.0	InChI=1S/C15H22O3/c1-9-11(17)4-10-5-15(18)7-13(2,8-16)6-12(15)14(9,10)3/h4,9,12,16,18H,5-8H2,1-3H3/t9-,12-,13-,14+,15+/m0/s1	DNUNLBFMRIHNOC-JLGPQHSXSA-N	C[C@H]1C(=O)C=C2C[C@]3(C[C@](C)(C[C@H]3[C@]12C)CO)O
NPC109361	ZUDAICPAUJSPHK-UHFFFAOYSA-N	n.a.	n.a.	247477	150.1	-2.622	3.419	3.48	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3	ZUDAICPAUJSPHK-UHFFFAOYSA-N	CCc1cc(C)c(C)cc1O
NPC10937	(2S)-Abyssinone Ii	5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one	CHEMBL457680	14218027	340.13	-3.776	3.485	4.36	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3	CGKWSLSAYABZTL-UHFFFAOYSA-N	CC(=CCc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2O)O)C
NPC109371	(3R,5R)-3-Acetoxy-5-Hydroxy-1,7-Bis(3,4-Dihydroxyphenyl)Heptane	[(3R,5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl] acetate	CHEMBL1824574	54577120	390.17	-2.73	2.216	2.362	7.0	5.0	127.45	10.0	2.0	InChI=1S/C21H26O7/c1-13(22)28-17(7-3-15-5-9-19(25)21(27)11-15)12-16(23)6-2-14-4-8-18(24)20(26)10-14/h4-5,8-11,16-17,23-27H,2-3,6-7,12H2,1H3/t16-,17-/m1/s1	LPQAWINMKZEZOZ-IAGOWNOFSA-N	O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O
NPC109387	DXBGTODWNFZHCD-LMXXTMHSSA-N	n.a.	n.a.	196468	338.1	-2.127	-0.017	0.093	8.0	4.0	129.59	3.0	3.0	InChI=1S/C16H18O8/c1-7-3-2-4-8-12(7)9(5-11(18)22-8)23-16-15(21)14(20)13(19)10(6-17)24-16/h2-5,10,13-17,19-21H,6H2,1H3/t10-,13-,14+,15-,16-/m1/s1	DXBGTODWNFZHCD-LMXXTMHSSA-N	Cc1cccc2c1c(cc(=O)o2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC109394	ILNTXWFXFMUPGN-ZBWVBUCBSA-N	n.a.	n.a.	n.a.	732.26	-3.439	1.231	1.589	16.0	6.0	241.11	11.0	6.0	InChI=1S/C31H36O11/c1-12-6-18(32)26-17-7-15-4-5-16(28(37)24(15)29(38)25(17)21(35)11-31(26,39)10-12)22-8-20(34)30(14(3)40-22)42-23-9-19(33)27(36)13(2)41-23/h4-7,13-14,19-20,22-23,26-27,30,33-34,36-39H,8-11H2,1-3H3/t13-,14-,19-,20-,22-,23+,26+,27-,30-,31-/m1/s1	ILNTXWFXFMUPGN-ZBWVBUCBSA-N	CC1=CC(=O)[C@@H]2c3cc4ccc([C@H]5C[C@H]([C@@H]([C@@H](C)O5)O[C@H]5C[C@H]([C@@H]([C@@H](C)O5)O)O)O)c(c4c(c3C(=O)C[C@@]2(C1)O)O)O
NPC109407	KJIONTCDDJOZNE-KPHUOKFYSA-N	n.a.	n.a.	n.a.	362.17	-2.688	1.422	0.791	6.0	3.0	96.22	5.0	3.0	InChI=1S/C20H26O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h6-8,13,15,20-24H,3-5,9-10H2,1-2H3/t13-,15-,20-/m0/s1	KJIONTCDDJOZNE-KPHUOKFYSA-N	COC1=C(CCC(=C1)[C@H]1c2cc(c(cc2C[C@@H](CO)[C@@H]1CO)OC)O)O
NPC109409	ZQKXJZFWRBQTIO-RITPCOANSA-N	n.a.	n.a.	13748388	204.11	-1.045	-1.219	-3.666	6.0	5.0	112.65	7.0	0.0	InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1	ZQKXJZFWRBQTIO-RITPCOANSA-N	C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O
NPC10941	AAFVLPFGNUQZQZ-KOLCDFICSA-L	n.a.	n.a.	n.a.	372.02	-0.324	-1.325	-2.122	10.0	4.0	167.66	7.0	1.0	InChI=1S/C11H16O10S2/c1-20-7-3-6(4-8(21-2)10(7)13)11(23(17,18)19)9(5-12)22(14,15)16/h3-4,9,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19)/p-2/t9-,11+/m1/s1	AAFVLPFGNUQZQZ-KOLCDFICSA-L	COc1cc(cc(c1[O-])OC)[C@@H]([C@@H](CO)S(=O)(=O)[O-])S(=O)(=O)O
NPC109418	OYGWMFMSZPRSPD-LBPRGKRZSA-N	n.a.	n.a.	12314371	259.12	-2.595	3.044	3.211	4.0	1.0	51.58	2.0	3.0	InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m0/s1	OYGWMFMSZPRSPD-LBPRGKRZSA-N	CC(C)([C@@H]1Cc2c(c3ccccc3nc2O1)OC)O
NPC109426	SQUYMJWQUIVZPN-UHFFFAOYSA-N	n.a.	n.a.	5481230	368.13	-3.574	2.706	4.516	6.0	3.0	100.13	4.0	3.0	InChI=1S/C21H20O6/c1-11(2)4-6-14-20(24)15(9-18(26-3)21(14)25)16-10-27-17-8-12(22)5-7-13(17)19(16)23/h4-5,7-10,22,24-25H,6H2,1-3H3	SQUYMJWQUIVZPN-UHFFFAOYSA-N	CC(=CCc1c(c(cc(c1O)OC)c1coc2cc(ccc2c1=O)O)O)C
NPC109427	IYFQOCPXUHQIMN-UHFFFAOYSA-N	n.a.	n.a.	85845089	152.12	-1.821	1.113	2.172	1.0	0.0	17.07	5.0	0.0	InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5,8H,1,4,6-7H2,2-3H3	IYFQOCPXUHQIMN-UHFFFAOYSA-N	C=CC(=C)CCC(=O)C(C)C
NPC109445	SSHDNSCEQSPWIM-FVTWEACWSA-N	n.a.	n.a.	90479675	194.17	-3.531	3.218	3.094	1.0	0.0	17.07	6.0	0.0	InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1	SSHDNSCEQSPWIM-FVTWEACWSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@]6(C)C[C@H]([C@]5(C)CC[C@@]34C)OC6=O)[C@@]2(C)CC[C@@H]1O
NPC109448	VPUNMTHWNSJUOG-BAOINKAISA-N	n.a.	n.a.	441867	534.32	-4.347	3.703	4.016	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1	VPUNMTHWNSJUOG-BAOINKAISA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)OC)O
NPC109451	KPIIQBZSYJKNLJ-QYOPWNBZSA-N	n.a.	n.a.	n.a.	2804.23	-5.072	1.594	4.286	78.0	43.0	1310.54	13.0	24.0	InChI=1S/C123H80O78/c124-33-1-20(2-34(125)66(33)138)106(167)199-121-104-101(194-114(175)28-12-42(133)72(144)82(154)55(28)58-31(117(178)197-104)15-45(136)75(147)85(58)157)96-50(188-121)18-183-110(171)24-8-38(129)77(149)87(159)60(24)62-64(119(180)191-96)98(93(165)91(163)89(62)161)186-48-6-22(4-36(127)68(48)140)108(169)201-123-105-102(195-115(176)29-13-43(134)73(145)83(155)56(29)59-32(118(179)198-105)16-46(137)76(148)86(59)158)97-51(189-123)19-184-111(172)25-9-39(130)78(150)88(160)61(25)63-65(120(181)192-97)99(94(166)92(164)90(63)162)185-47-5-21(3-35(126)67(47)139)107(168)200-122-103-100(193-113(174)27-11-41(132)71(143)81(153)54(27)57-30(116(177)196-103)14-44(135)74(146)84(57)156)95-49(187-122)17-182-109(170)23-7-37(128)69(141)79(151)52(23)53-26(112(173)190-95)10-40(131)70(142)80(53)152/h1-16,49-51,95-97,100-105,121-166H,17-19H2/t49-,50-,51-,95-,96-,97-,100+,101+,102+,103-,104-,105-,121-,122+,123+/m1/s1	KPIIQBZSYJKNLJ-QYOPWNBZSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(c(c(c(c4O)O)O)Oc4cc(cc(c4O)O)C(=O)O[C@H]4[C@H]5[C@H]([C@H]6[C@@H](COC(=O)c7cc(c(c(c7-c7c(c(c(c(c7O)O)O)Oc7cc(cc(c7O)O)C(=O)O[C@H]7[C@H]8[C@H]([C@H]9[C@@H](COC(=O)c%10cc(c(c(c%10-c%10c(cc(c(c%10O)O)O)C(=O)O9)O)O)O)O7)OC(=O)c7cc(c(c(c7-c7c(cc(c(c7O)O)O)C(=O)O8)O)O)O)C(=O)O6)O)O)O)O4)OC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O5)O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC109457	(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-[(2R)-2,6,6-Trimethyloxan-2-Yl]-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol	(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol	CHEMBL3391893	73599	476.39	-4.748	4.629	4.74	4.0	3.0	69.92	1.0	5.0	InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1	QFJUYMMIBFBOJY-UXZRXANASA-N	O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O
NPC10946	KVSHMAMFEWWXDJ-OXBISLPHSA-N	n.a.	n.a.	n.a.	672.26	-3.842	2.906	4.725	11.0	2.0	154.89	11.0	6.0	InChI=1S/C38H40O11/c1-22(39)45-30-26(46-32(41)23-15-9-6-10-16-23)21-36(4,44)38-29(40)27(35(2,3)49-38)28(47-33(42)24-17-11-7-12-18-24)31(37(30,38)5)48-34(43)25-19-13-8-14-20-25/h6-20,26-31,40,44H,21H2,1-5H3/t26-,27+,28+,29+,30-,31-,36-,37-,38-/m0/s1	KVSHMAMFEWWXDJ-OXBISLPHSA-N	CC(=O)O[C@H]1[C@H](C[C@@](C)([C@@]23[C@@H]([C@@H]([C@H]([C@@H]([C@]12C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C(C)(C)O3)O)O)OC(=O)c1ccccc1
NPC109464	OTOLBWRSIUFKOJ-UHFFFAOYSA-N	n.a.	n.a.	519893	144.12	-2.412	2.704	2.647	2.0	0.0	26.3	5.0	0.0	InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3	OTOLBWRSIUFKOJ-UHFFFAOYSA-N	CCC(C)CCC(=O)OC
NPC109468	BXGVVQADPFXGHD-CABCVRRESA-N	n.a.	n.a.	11736203	222.2	-4.914	3.288	3.954	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m1/s1	BXGVVQADPFXGHD-CABCVRRESA-N	CC1(C)CCC[C@]2(C)CC[C@](C)(CC=C12)O
NPC109489	LKEOSIWTLAAPOY-GHEYSOFQSA-N	n.a.	n.a.	11564187	887.6	-4.584	6.065	7.493	11.0	1.0	118.08	14.0	8.0	InChI=1S/C53H81N3O8/c1-28(17-48(58)62-44-19-36-29(2)22-54(9)25-39(36)32(44)5)13-15-42-49(51(59)63-45-20-37-30(3)23-55(10)26-40(37)33(45)6)50(35-14-16-43(57)47(18-35)61-12)53(42,8)52(60)64-46-21-38-31(4)24-56(11)27-41(38)34(46)7/h14,16-18,29-34,36-42,44-46,49-50,57H,13,15,19-27H2,1-12H3/b28-17+/t29-,30-,31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,44+,45+,46+,49-,50-,53-/m0/s1	LKEOSIWTLAAPOY-GHEYSOFQSA-N	C/C(=C\C(=O)O[C@@H]1C[C@H]2[C@@H](C)CN(C)C[C@H]2[C@@H]1C)/CC[C@H]1[C@@H]([C@H](c2ccc(c(c2)OC)O)[C@@]1(C)C(=O)O[C@@H]1C[C@H]2[C@@H](C)CN(C)C[C@H]2[C@@H]1C)C(=O)O[C@@H]1C[C@H]2[C@@H](C)CN(C)C[C@H]2[C@@H]1C
NPC109500	XYMRYKOVQDOJFH-VZNYXHRGSA-N	n.a.	n.a.	16215736	742.3	-5.295	3.874	5.774	12.0	2.0	148.44	15.0	6.0	InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1	XYMRYKOVQDOJFH-VZNYXHRGSA-N	COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2cc(c3cc(C[C@@H]4[C@@H](Cc5ccc(c(c5)OC)OC)COC4=O)cc(c3O)OC)c(c(c2)OC)O)cc1OC
NPC109503	QOPSZFXPZWQLOG-VHCZEJTMSA-N	n.a.	n.a.	5281759	342.1	-1.106	-0.535	-0.324	9.0	6.0	156.91	5.0	2.0	InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1	QOPSZFXPZWQLOG-VHCZEJTMSA-N	c1cc(c(cc1/C=C/C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC109504	WROHFEWGWYQNPP-KCDAGXIBSA-N	n.a.	n.a.	n.a.	920.5	-3.299	1.963	0.487	19.0	12.0	307.37	12.0	8.0	InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+/m1/s1	WROHFEWGWYQNPP-KCDAGXIBSA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@@H]([C@H](C[C@]5(C)[C@@H]4CC[C@]23C)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC109508	OGYSYXDNLPNNPW-UHFFFAOYSA-N	n.a.	n.a.	78829	174.09	-1.025	1.04	1.168	4.0	1.0	63.6	7.0	0.0	InChI=1S/C8H14O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H2,1H3,(H,9,10)/p-1	OGYSYXDNLPNNPW-UHFFFAOYSA-N	CCCCOC(=O)CCC(=O)[O-]
NPC109510	Trisnor-Gamma-Lactone	[(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetate	CHEMBL464481	21668661	322.21	-4.55	3.477	3.806	4.0	0.0	52.6	2.0	3.0	InChI=1S/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1	HXILYTQMWOYCAT-IONYDWJHSA-N	CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CCC(=O)O2
NPC109514	1-Oxomiltirone	8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione	CHEMBL485479	9971798	296.14	-4.122	3.261	4.399	3.0	2.0	57.53	1.0	3.0	InChI=1S/C19H20O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10H,7-8H2,1-4H3	VPIMKJVQYOXHSS-UHFFFAOYSA-N	CC(C1=Cc2ccc3c(c2C(=O)C1=O)C(=O)CCC3(C)C)C
NPC109515	ITCYTGAJOJILCW-UHFFFAOYSA-N	n.a.	n.a.	5317839	312.17	-6.769	4.345	5.735	3.0	0.0	39.44	5.0	2.0	InChI=1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3	ITCYTGAJOJILCW-UHFFFAOYSA-N	C=CC(C)(C)c1cc2cc(CC=C(C)C)c(cc2oc1=O)OC
NPC109516	NIBVDXPSJBYJFT-HRUWSWHBSA-N	n.a.	n.a.	11306674	303.15	-2.169	0.899	1.427	5.0	1.0	62.3	5.0	4.0	InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1	NIBVDXPSJBYJFT-HRUWSWHBSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](OC[C@@H]2[C@H]([C@@H]([C@@](CO)(O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)O)O)O
NPC109527	PZVKVKGBUIREFM-WOCWYEKDSA-N	n.a.	n.a.	n.a.	406.13	-3.617	1.324	1.361	9.0	6.0	149.07	3.0	4.0	InChI=1S/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2/t14-,15-,18+,19-,20+/m0/s1	PZVKVKGBUIREFM-WOCWYEKDSA-N	c1cc(c(cc1[C@@H]1CCc2c(cc(cc2O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O1)O)O
NPC109533	Terminaline	(3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol	CHEMBL2087212	177562	363.31	-3.475	4.483	4.278	3.0	2.0	43.7	2.0	4.0	InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1	QTNGLMWAVBOBLJ-RCFZRFIHSA-N	O[C@H]1CC[C@]2([C@H]([C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C
NPC109562	UWYRJXAFHUSILA-COVYVVSUSA-N	n.a.	n.a.	101637224	412.17	-3.092	-0.227	0.444	9.0	6.0	156.91	0.0	5.0	InChI=1S/C20H28O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-14,16,21-24,26-27H,5-6H2,1-3H3/t8-,9-,10-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1	UWYRJXAFHUSILA-COVYVVSUSA-N	CC1=C[C@@H]([C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]([C@H](C)[C@@]4([C@H](C(=O)O1)O)O)O)([C@H]23)O)O)O
NPC109571	CPFNIKYEDJFRAT-VWPHWFBBSA-N	n.a.	n.a.	20846200	550.31	-3.94	3.169	3.093	9.0	5.0	141.98	4.0	6.0	InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27?,28+,29-,30+/m1/s1	CPFNIKYEDJFRAT-VWPHWFBBSA-N	C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](C[C@]32O)O)C1)O)OC)O
NPC109582	UKSPRKDZNYSFRL-WHGQDOKUSA-N	n.a.	n.a.	21629838	436.1	-3.831	0.182	0.169	11.0	7.0	186.37	3.0	4.0	InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15+,17-,18-,19-,20+/m1/s1	UKSPRKDZNYSFRL-WHGQDOKUSA-N	c1cc(c(cc1[C@@H]1[C@@H](C(=O)c2c(cc(cc2O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
NPC109588	2-O-Methyl 4A-O-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (2S,4Ar,6Ar,6As,6Br,8Ar,9R,10R,12Ar,14Bs)-10-[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-9-(Hydroxymethyl)-2,6A,6B,9,12A-Pentamethyl-11-Oxo-3,4,5,6,6A,7,8,8A,10,12,13,14B-Dodecahydro-1H-Picene-2,4A-Dicarboxylate	2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-2,4a-dicarboxylate	CHEMBL402231	24770164	986.47	-3.29	0.35	1.016	21.0	11.0	338.35	12.0	8.0	InChI=1S/C48H74O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22,24-40,49-51,53-60H,8-20H2,1-6H3/t22-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1	ODARBAYTGJLCBX-WOSKTBFYSA-N	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2C(=O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC109592	KSZOOYZKDSXGIR-CCFPQACYSA-N	n.a.	n.a.	6325022	552.26	-3.004	1.918	1.436	11.0	3.0	165.89	9.0	2.0	InChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/m0/s1	KSZOOYZKDSXGIR-CCFPQACYSA-N	CC1=C2[C@H](/C(=C(\C)/[C@H](C[C@@H](/C(=C/[C@@H]([C@H](C[C@@H]1O)C2(C)C)OC(=O)C)/CO)O)OC(=O)C)/OC(=O)C)OC(=O)C
NPC109594	Isoschaftoside	5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one	CHEMBL2437365	3084995	564.15	-2.623	-0.353	-0.065	14.0	10.0	250.97	4.0	5.0	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1	OVMFOVNOXASTPA-VYUBKLCTSA-N	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O
NPC10960	AFYIWKNGSIYXCQ-DJFIYHCTSA-N	n.a.	n.a.	n.a.	778.23	-2.627	-0.161	0.513	19.0	8.0	286.89	13.0	6.0	InChI=1S/C36H42O19/c1-15(50-23(39)8-5-16-3-6-17(7-4-16)51-34-29(44)27(42)25(40)21(12-37)52-34)19-11-36(55-32(19)47)10-9-18-20(31(46)48-2)14-49-33(24(18)36)54-35-30(45)28(43)26(41)22(13-38)53-35/h3-11,14-15,18,21-22,24-30,33-35,37-38,40-45H,12-13H2,1-2H3/t15-,18+,21+,22+,24+,25+,26+,27-,28-,29+,30+,33-,34+,35-,36+/m0/s1	AFYIWKNGSIYXCQ-DJFIYHCTSA-N	C[C@@H](C1=C[C@@]2(C=C[C@@H]3C(=CO[C@H]([C@H]23)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=O)OC)OC1=O)OC(=O)C=Cc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC109607	VKCVPDRXEYKUOZ-JXMROGBWSA-N	n.a.	CHEMBL2006033	5476831	534.21	-3.947	1.003	1.112	11.0	2.0	162.73	5.0	5.0	InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+	VKCVPDRXEYKUOZ-JXMROGBWSA-N	C/C=C(\C)/C(=O)OC1C2C(=CC(=O)C(C2(C)C2C34COC2(C(C(C)C3C(C(=O)OC14)OC(=O)C)O)O)O)C
NPC109618	NRLHNKOYUVCFAL-CEKMCGIHSA-N	n.a.	n.a.	n.a.	932.53	-3.035	1.89	1.994	18.0	12.0	298.14	12.0	7.0	InChI=1S/C36H49NO10/c1-20(2)19-43-28-16-29(46-34(42)27-12-11-15-37-18-27)35(9,10)14-13-21(3)33(41)36(47-26(8)40)17-22(4)31(44-24(6)38)30(36)32(23(28)5)45-25(7)39/h11-15,18,20-22,28-32H,5,16-17,19H2,1-4,6-10H3/b14-13+/t21-,22+,28-,29-,30-,31+,32+,36-/m0/s1	NRLHNKOYUVCFAL-CEKMCGIHSA-N	CC(C)CO[C@H]1C[C@@H](C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(C[C@@H](C)[C@H]([C@H]2[C@@H](C1=C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1cccnc1
NPC109622	ZALRIXVWAYTYQJ-URFZWBKFSA-N	n.a.	n.a.	10060674	250.16	-3.583	2.451	2.424	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12-,14-,15-/m1/s1	ZALRIXVWAYTYQJ-URFZWBKFSA-N	C=C1[C@H]2C[C@@H]3[C@](C)(CCC[C@@]3(C)O)C[C@H]2OC1=O
NPC109625	YUPOCHDBBHTUBJ-UHFFFAOYSA-N	n.a.	n.a.	10441	282.29	-6.583	4.798	7.452	1.0	0.0	17.07	16.0	0.0	InChI=1S/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3	YUPOCHDBBHTUBJ-UHFFFAOYSA-N	CCCCCCCCCC(=O)CCCCCCCCC
NPC109636	YNYHPBIGKWCFOA-GLMCPCGLSA-N	n.a.	n.a.	n.a.	332.2	-4.519	3.14	2.974	4.0	2.0	74.6	1.0	4.0	InChI=1S/C20H28O4/c1-9(2)11-7-13-17-15(16(11)18(22)19(13,5)23)12(10(3)4)8-14(21)20(17,6)24/h7-10,13,15-17,23-24H,1-6H3/t13-,15+,16+,17-,19+,20+/m1/s1	YNYHPBIGKWCFOA-GLMCPCGLSA-N	CC(C)C1=C[C@@H]2[C@@H]3[C@@H](C(=CC(=O)[C@]3(C)O)C(C)C)[C@H]1C(=O)[C@@]2(C)O
NPC109637	Yangonin	4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one	CHEMBL1098658	5281575	258.09	-4.008	3.074	2.662	4.0	0.0	48.67	4.0	2.0	InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+	XLHIYUYCSMZCCC-VMPITWQZSA-N	COc1ccc(cc1)/C=C/c1cc(OC)cc(=O)o1
NPC109647	MGLJCVMZOZBUHA-UHFFFAOYSA-N	n.a.	n.a.	10096579	477.24	-3.643	1.378	1.168	9.0	6.0	146.18	16.0	3.0	InChI=1S/C26H31N5O4/c27-21-9-3-1-8-20(21)23(32)11-14-30-26(35)16-25(34)29-13-6-5-12-28-24(33)15-18-17-31-22-10-4-2-7-19(18)22/h1-4,7-10,17,31H,5-6,11-16,27H2,(H,28,33)(H,29,34)(H,30,35)	MGLJCVMZOZBUHA-UHFFFAOYSA-N	c1ccc(c(c1)C(=O)CCN=C(CC(=NCCCCN=C(Cc1c[nH]c2ccccc12)O)O)O)N
NPC109650	PKWMURGVCHGUKQ-NSIVTLKISA-N	n.a.	n.a.	n.a.	418.18	-1.396	-0.158	-0.155	10.0	6.0	158.3	8.0	2.0	InChI=1S/C19H30O10/c1-19(2,25)6-5-9-16(27-4)10(21)7-11(26-3)17(9)29-18-15(24)14(23)13(22)12(8-20)28-18/h7,12-15,18,20-25H,5-6,8H2,1-4H3/t12-,13-,14+,15-,18+/m1/s1	PKWMURGVCHGUKQ-NSIVTLKISA-N	CC(C)(CCc1c(c(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O)OC)O
NPC109675	5,7-Dimethoxy-8-[(Z)-3-Methylbut-1,3-Dienyl)]Coumarin	5,7-dimethoxy-8-[(1Z)-3-methylbuta-1,3-dienyl]chromen-2-one	CHEMBL3426666	10612228	272.1	-4.524	3.133	3.103	4.0	0.0	48.67	4.0	2.0	InChI=1S/C16H16O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-9H,1H2,2-4H3/b6-5-	XUEBXQXWALAJLA-WAYWQWQTSA-N	COc1cc(OC)c2c(c1/C=C\C(=C)C)oc(=O)cc2
NPC109685	XWSLVXPTZNNNQD-XGUBFFRZSA-N	n.a.	n.a.	n.a.	210.23	-5.597	6.006	6.311	0.0	0.0	0.0	4.0	1.0	InChI=1S/C15H30/c1-6-12(4)9-14-10-13(5)7-8-15(14)11(2)3/h11-15H,6-10H2,1-5H3/t12-,13+,14-,15-/m0/s1	XWSLVXPTZNNNQD-XGUBFFRZSA-N	CC[C@H](C)C[C@H]1C[C@H](C)CC[C@H]1C(C)C
NPC109688	PYWYXDQVIHVOOS-YXJJOUJBSA-N	n.a.	n.a.	101685533	394.24	-4.404	2.539	2.888	6.0	1.0	82.06	2.0	4.0	InChI=1S/C22H34O6/c1-14(23)27-20(5)16(24)11-15-18(2,3)7-6-8-19(15,4)22(20)10-9-21(28-22)12-17(25)26-13-21/h15,17,25H,6-13H2,1-5H3/t15-,17-,19-,20-,21+,22-/m0/s1	PYWYXDQVIHVOOS-YXJJOUJBSA-N	CC(=O)O[C@@]1(C)C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC[C@]1(C[C@@H](O)OC1)O2
NPC109690	SUOBVRUNPIKYHC-ORXWAGORSA-N	n.a.	n.a.	n.a.	297.16	-1.889	0.047	0.264	6.0	3.0	103.7	3.0	2.0	InChI=1S/C15H23NO5/c1-8-3-10(14(20)15(2,21)7-8)11(17)4-9-5-12(18)16-13(19)6-9/h8-11,17,21H,3-7H2,1-2H3,(H,16,18,19)/t8-,10-,11-,15-/m1/s1	SUOBVRUNPIKYHC-ORXWAGORSA-N	C[C@@H]1C[C@H]([C@@H](CC2CC(=NC(=O)C2)O)O)C(=O)[C@@](C)(C1)O
NPC109691	5-[(Z)-14-(3,5-Dihydroxyphenyl)Tetradec-7-Enyl]Benzene-1,3-Diol	5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-7-enyl]benzene-1,3-diol	CHEMBL455349	10454371	412.26	-2.793	4.456	6.141	4.0	4.0	80.92	14.0	2.0	InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1-2,15-20,27-30H,3-14H2/b2-1-	SVPVGQFYXVXBRQ-UPHRSURJSA-N	C(=C\CCCCCCc1cc(cc(c1)O)O)\CCCCCCc1cc(cc(c1)O)O
NPC109699	RQFVSMCFDFGRDX-UHFFFAOYSA-N	n.a.	n.a.	39519	145.16	0.899	-2.154	-1.117	3.0	5.0	64.07	7.0	0.0	InChI=1S/2C7H19N3.3H3O4P/c2*8-4-1-2-6-10-7-3-5-9;3*1-5(2,3)4/h2*10H,1-9H2;3*(H3,1,2,3,4)	RQFVSMCFDFGRDX-UHFFFAOYSA-N	C(CCNCCCN)CN.C(CCNCCCN)CN.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O
NPC109701	MXTWKFQBYULPCY-UHFFFAOYSA-N	n.a.	n.a.	98472	371.17	-1.931	2.592	2.163	6.0	1.0	58.18	5.0	4.0	InChI=1S/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3	MXTWKFQBYULPCY-UHFFFAOYSA-N	COc1cc2CC3c4c(CCN3)c(c(c(c4-c2cc1OC)OC)OC)OC
NPC109704	IZZMHMQKCUHJNR-NHCUHLMSSA-N	n.a.	n.a.	101558545	368.26	-3.728	2.841	4.13	5.0	1.0	72.83	18.0	0.0	InChI=1S/C21H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(25-18(2)23)16-21(17-22)26-19(3)24/h1,20-22H,5-17H2,2-3H3/t20-,21-/m1/s1	IZZMHMQKCUHJNR-NHCUHLMSSA-N	C#CCCCCCCCCCCC[C@H](C[C@H](CO)OC(=O)C)OC(=O)C
NPC109709	GMBQZIIUCVWOCD-XAUPDSTMSA-N	n.a.	n.a.	17751043	416.33	-5.701	4.975	6.225	3.0	1.0	38.69	0.0	6.0	InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18?,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1	GMBQZIIUCVWOCD-XAUPDSTMSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CCC6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)OC1
NPC10971	5,7-Dihydroxy-2-Nonylchromen-4-One	5,7-dihydroxy-2-nonylchromen-4-one	CHEMBL2003972	5378621	304.17	-3.391	4.041	5.522	4.0	2.0	70.67	8.0	2.0	InChI=1S/C18H24O4/c1-2-3-4-5-6-7-8-9-14-12-16(21)18-15(20)10-13(19)11-17(18)22-14/h10-12,19-20H,2-9H2,1H3	GNPQWPVJZHHCFA-UHFFFAOYSA-N	CCCCCCCCCc1cc(=O)c2c(o1)cc(cc2O)O
NPC109713	OBZOCMORJAPERH-UHFFFAOYSA-N	n.a.	n.a.	60148490	236.18	-3.37	1.788	2.317	2.0	2.0	40.46	1.0	2.0	InChI=1S/C18H16O5/c1-4-18(2,3)10-8-12(20)15(22)13-14(21)9-6-5-7-11(19)16(9)23-17(10)13/h4-8,19-20,22H,1H2,2-3H3	OBZOCMORJAPERH-UHFFFAOYSA-N	C=CC(C)(C)c1cc(c(c2c(=O)c3cccc(c3oc12)O)O)O
NPC109731	SWIROVJVGRGSPO-XRBUSOSMSA-N	n.a.	n.a.	102437251	784.5	-3.291	3.745	3.537	13.0	9.0	218.99	10.0	6.0	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1	SWIROVJVGRGSPO-XRBUSOSMSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC109736	VBFJJMPOYIKNHB-UHFFFAOYSA-N	n.a.	n.a.	10219885	204.12	-2.905	3.187	3.949	2.0	2.0	40.46	2.0	1.0	InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3	VBFJJMPOYIKNHB-UHFFFAOYSA-N	CC(=CCC1=CC(=O)C(=C(C)C1=O)C)C
NPC109748	RYRBXTWVSOVEQI-XKDJXWPVSA-N	n.a.	n.a.	n.a.	1132.57	-2.492	1.974	2.112	24.0	13.0	380.2	15.0	9.0	InChI=1S/C55H88O24/c1-22(2)24-11-16-55(50(70)79-48-41(66)36(61)34(59)28(75-48)21-72-46-43(68)38(63)44(26(19-56)73-46)77-49-42(67)37(62)39(64)45(69)78-49)18-17-53(7)25(32(24)55)9-10-30-52(6)14-13-31(51(4,5)29(52)12-15-54(30,53)8)76-47-40(65)35(60)33(58)27(74-47)20-71-23(3)57/h24-49,56,58-69H,1,9-21H2,2-8H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49+,52-,53+,54+,55-/m0/s1	RYRBXTWVSOVEQI-XKDJXWPVSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O3)O)O)O)[C@@H]12)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O)O2)O)O)O)O)O)O1)O)O)O
NPC109759	NVLTYOJHPBMILU-YOVYLDAJSA-N	n.a.	n.a.	161355	311.1	-1.331	-0.603	-0.894	8.0	5.0	143.4	4.0	2.0	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1	NVLTYOJHPBMILU-YOVYLDAJSA-N	c1cc(ccc1[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC109765	Aristolic Acid	8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid	CHEMBL486801	119465	296.07	-3.981	3.194	4.24	5.0	1.0	64.99	2.0	4.0	InChI=1S/C17H12O5/c1-20-13-4-2-3-10-9(13)5-6-11-12(17(18)19)7-14-16(15(10)11)22-8-21-14/h2-7H,8H2,1H3,(H,18,19)	WNMKOPJJPJHXJX-UHFFFAOYSA-N	COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O
NPC109775	UNQFHHAPQIDJED-AZZBFNOKSA-N	n.a.	n.a.	70697847	322.23	-3.678	3.734	3.43	5.0	2.0	63.35	9.0	2.0	InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1	UNQFHHAPQIDJED-AZZBFNOKSA-N	CCCCCC(C)C[C@H]1CO[C@H](c2ccc[nH]2)N[C@@H]1C(=O)OC
NPC109782	VTUZIFHLLUSULC-UHFFFAOYSA-N	n.a.	n.a.	5316074	200.16	-5.072	4.235	4.719	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8-10H,5,7H2,1-4H3	VTUZIFHLLUSULC-UHFFFAOYSA-N	CC(C)c1ccc(C)c2CCC(=Cc12)C
NPC109792	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6Ar,6Bs,8R,8As,14Bs)-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-1,2,3,4A,5,6,7,8,9,10,12,14A-Dodecahydropicen-3-Yl]Oxy]-3,5-Dihydroxy-6-Methyloxan-4-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,8aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL2144305	44202893	780.47	-4.32	1.873	2.039	13.0	9.0	218.99	7.0	7.0	InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25?,26?,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1	WRYJYFCCMSVEPQ-WVKLOLBYSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C=CC2=C4CC(C)(C)CC[C@]4(CO)[C@@H](C[C@@]32C)O)[C@]1(C)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC10980	GVCVDVGNKCBNGU-UHFFFAOYSA-N	n.a.	n.a.	n.a.	362.06	-3.682	1.134	1.803	9.0	5.0	149.82	3.0	3.0	InChI=1S/C17H14O9/c1-24-16-11(21)9-10(20)12(22)13(23)17(25-2)15(9)26-14(16)6-3-4-7(18)8(19)5-6/h3-5,18-20,22-23H,1-2H3	GVCVDVGNKCBNGU-UHFFFAOYSA-N	COc1c(=O)c2c(c(c(c(c2oc1c1ccc(c(c1)O)O)OC)O)O)O
NPC109800	HXFMRYFLZVSZMP-UHFFFAOYSA-N	n.a.	n.a.	14355673	459.15	-3.338	1.388	1.557	10.0	1.0	120.83	10.0	3.0	InChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28)	HXFMRYFLZVSZMP-UHFFFAOYSA-N	CN(C)CCc1cc2c(c(c1C(=O)C(=O)c1ccc(c(c1C(=O)O)OC)OC)OC)OCO2
NPC109802	VMLJWIKVMRPCIF-GVQAODHLSA-N	n.a.	n.a.	10439386	664.31	-4.639	3.11	3.782	13.0	5.0	190.67	20.0	3.0	InChI=1S/C34H48O13/c1-5-7-13-44-27(36)11-9-20-15-22(29(38)24(17-20)42-3)23-16-21(10-12-28(37)45-14-8-6-2)18-25(43-4)33(23)47-34-32(41)31(40)30(39)26(19-35)46-34/h15-18,26,30-32,34-35,38-41H,5-14,19H2,1-4H3/t26-,30-,31+,32-,34+/m1/s1	VMLJWIKVMRPCIF-GVQAODHLSA-N	CCCCOC(=O)CCc1cc(c2cc(CCC(=O)OCCCC)cc(c2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)OC)c(c(c1)OC)O
NPC109812	Fukanefurochromone C	(2S,3R)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one	CHEMBL456951	5326393	396.19	-3.964	3.36	4.362	5.0	1.0	76.74	6.0	3.0	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24+/m1/s1	NKADAHGDGPLCME-HHVFJXNFSA-N	CC(=CC(=O)/C=C(\C)/CCC[C@@]1(C)[C@H](C)c2c(=O)c3ccc(cc3oc2O1)O)C
NPC109813	Beta-Caryophyllene	(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene	CHEMBL445740	5281515	204.19	-5.81	4.756	5.341	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1	NPNUFJAVOOONJE-GFUGXAQUSA-N	C/C/1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
NPC109816	NIABBGMPPWXWOJ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	596.14	-3.029	-0.071	-0.94	16.0	10.0	269.43	6.0	5.0	InChI=1S/C26H28O16/c27-6-13-16(32)18(34)20(36)26(40-13)41-23-17(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-22(14)24(21(23)37)42-25-19(35)15(31)11(30)7-38-25/h1-5,11,13,15-16,18-20,25-28,30-37H,6-7H2	NIABBGMPPWXWOJ-UHFFFAOYSA-N	c1cc(ccc1c1cc(=O)c2c(c(c(c(c2o1)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(CO)O1)O)O)O)O)O
NPC109817	TZYWACJBTHHVOE-NUEONSHGSA-N	n.a.	n.a.	n.a.	430.18	-1.011	-0.122	-0.39	10.0	5.0	147.3	11.0	2.0	InChI=1S/C20H30O10/c1-26-7-3-4-12-5-6-14(15(8-12)27-2)29-13(9-21)11-28-20-19(25)18(24)17(23)16(10-22)30-20/h3-6,8,13,16-25H,7,9-11H2,1-2H3/t13-,16+,17+,18-,19+,20-/m0/s1	TZYWACJBTHHVOE-NUEONSHGSA-N	COCC=Cc1ccc(c(c1)OC)O[C@@H](CO)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC109821	LBYASJQBHLSHBP-DCAIOKEXSA-N	n.a.	n.a.	15508087	488.35	-3.896	3.332	3.939	5.0	4.0	97.99	2.0	5.0	InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h20-23,31-33H,7-17H2,1-6H3,(H,34,35)/t20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1	LBYASJQBHLSHBP-DCAIOKEXSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]2CC[C@@]31C)O)O)C(=O)O
NPC109822	Virolin	(1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol	CHEMBL464725	6440407	358.18	-3.904	3.26	3.045	5.0	1.0	57.15	8.0	2.0	InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1	NUDWCJJMQATDKB-NPNYKPOCSA-N	C/C=C/c1ccc(c(c1)OC)O[C@@H](C)[C@H](c1ccc(c(c1)OC)OC)O
NPC109825	LGEROVMQYFTBDI-CDBNQIKXSA-N	n.a.	n.a.	442018	482.19	-3.871	2.096	2.674	8.0	3.0	117.98	3.0	7.0	InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27?/m1/s1	LGEROVMQYFTBDI-CDBNQIKXSA-N	C=C(C)[C@]12C[C@@H](C)[C@]34[C@@H]5C=C(C)C(=O)[C@]5([C@@H]([C@]5(CO)[C@H]([C@H]3[C@H]1OC(c1ccccc1)(O2)O4)O5)O)O
NPC109826	JJYONUWYRQCJFB-NAYJHWTMSA-N	n.a.	n.a.	n.a.	354.19	-3.872	1.327	1.749	5.0	2.0	61.8	2.0	7.0	InChI=1S/C21H26N2O3/c1-26-17(25)15-16(24)19-7-4-11-23-12-10-20(18(19)23)13-5-2-3-6-14(13)22-21(15,20)9-8-19/h2-3,5-6,15-16,18,22,24H,4,7-12H2,1H3/t15-,16+,18-,19+,20+,21+/m0/s1	JJYONUWYRQCJFB-NAYJHWTMSA-N	COC(=O)[C@@H]1[C@H]([C@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]34)O
NPC109828	HJFGFCYQHBUEMB-UHFFFAOYSA-N	n.a.	n.a.	86150014	274.12	-3.742	3.189	2.823	4.0	2.0	58.92	5.0	2.0	InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)7-6-11-4-3-5-13(17)8-11/h3-5,8-10,17-18H,6-7H2,1-2H3	HJFGFCYQHBUEMB-UHFFFAOYSA-N	COc1cc(CCc2cccc(c2)O)cc(c1O)OC
NPC109829	BTKZCBGTFRTOHM-YWBQJDOZSA-N	n.a.	n.a.	44179425	570.25	-5.681	3.945	4.235	10.0	0.0	107.98	10.0	4.0	InChI=1S/C31H38O10/c1-10-15(3)31(33)41-26-17(5)16(4)25(40-22(32)11-2)19-13-21-28(39-14-38-21)30(37-9)24(19)23-18(26)12-20(34-6)27(35-7)29(23)36-8/h10,12-13,16-17,25-26H,11,14H2,1-9H3/b15-10-/t16-,17-,25-,26-/m1/s1	BTKZCBGTFRTOHM-YWBQJDOZSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@H](C)[C@@H](C)[C@H](c2cc3c(c(c2-c2c1cc(c(c2OC)OC)OC)OC)OCO3)OC(=O)CC
NPC109838	JUQGWBAOQUBVFP-OPFPJEHXSA-N	n.a.	n.a.	6427091	204.19	-5.537	4.331	5.413	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13?,15?/m0/s1	JUQGWBAOQUBVFP-OPFPJEHXSA-N	CC(C)C1CC[C@H](C)C2=CCC(=CC12)C
NPC109849	QPYNKFVRSIYHQA-QXGZUZLBSA-N	n.a.	n.a.	101548939	690.29	-4.175	2.185	3.663	14.0	1.0	187.26	16.0	4.0	InChI=1S/C20H28O4/c1-6-11(2)18(21)23-16-8-7-12(3)20(5)10-14-13(4)19(22)24-17(14)9-15(16)20/h6,12-13,15-16H,7-10H2,1-5H3/b11-6-/t12-,13+,15-,16+,20+/m0/s1	QPYNKFVRSIYHQA-QXGZUZLBSA-N	C/C=C(/C)\C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC3=C(C[C@@H]12)OC(=O)[C@@H]3C
NPC109851	KIDWQBQBVJXTPW-UHFFFAOYSA-N	n.a.	n.a.	54704420	289.06	-2.55	-0.648	-0.6	7.0	2.0	110.77	4.0	2.0	InChI=1S/C14H11NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7H,1H3,(H2-,16,17,18,19)	KIDWQBQBVJXTPW-UHFFFAOYSA-N	C[n+]1cccc(c1)C(=O)Oc1c(cc(cc1O)C(=O)[O-])O
NPC10986	CDOKUYLTAYCBST-XBBQATOGSA-N	n.a.	n.a.	101616678	796.46	-4.357	2.375	2.474	14.0	9.0	236.06	7.0	7.0	InChI=1S/C30H44O5/c1-18-23(33)19(32)15-21-27(4)12-14-29(6)22-16-26(3,24(34)35)10-9-25(22,2)11-13-28(29,5)20(27)7-8-30(18,21)17-31/h17,20-22,33H,7-16H2,1-6H3,(H,34,35)/t20-,21-,22+,25+,26+,27+,28+,29-,30-/m0/s1	CDOKUYLTAYCBST-XBBQATOGSA-N	CC1=C(C(=O)C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C=O)C(=O)O)O
NPC109861	CTSAWQOSUXMFIZ-UHFFFAOYSA-N	n.a.	n.a.	354448	356.08	-5.707	2.717	4.477	6.0	3.0	103.02	3.0	5.0	InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35-37H,13-14H2,1-6H3	CTSAWQOSUXMFIZ-UHFFFAOYSA-N	CC(=CCOc1cc(c(CC2=C(C(C)(C)C(=O)C(=C2O)C(=O)C(C)C)O)c(c1C(=O)c1ccccc1)O)O)C
NPC109862	QYQKPLMVSBIKQI-BFWODJAFSA-N	n.a.	n.a.	21770005	255.15	-0.823	0.261	0.391	5.0	2.0	70.0	3.0	2.0	InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8-,9-,10+,11-,12+/m1/s1	QYQKPLMVSBIKQI-BFWODJAFSA-N	C/C=C(\C)/C(=O)O[C@H]1[C@@H]2C[C@@H](C[C@H]([C@H]1O)N2C)O
NPC109867	KLBINBPSEHGZTI-QEMWYUTRSA-N	n.a.	n.a.	101105716	464.23	-2.059	-0.342	-0.244	11.0	7.0	178.53	7.0	3.0	InChI=1S/C48H76O20/c1-43(2)14-15-48(42(62)68-40-33(57)31(55)29(53)23(19-50)64-40)21(16-43)20-8-9-25-45(5)12-11-27(44(3,4)24(45)10-13-46(25,6)47(20,7)17-26(48)51)65-41-35(59)36(34(58)37(67-41)38(60)61)66-39-32(56)30(54)28(52)22(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48+/m0/s1	KLBINBPSEHGZTI-QEMWYUTRSA-N	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC109868	XBFHQQVVRIGWAO-DBTIAAHWSA-N	n.a.	n.a.	n.a.	234.09	-0.697	-1.985	-2.994	8.0	6.0	149.95	8.0	0.0	InChI=1S/C38H46O9/c1-18(2)9-10-21-30-26(22-17-36(8,44)13-12-23(22)34(4,5)45-30)29(40)27-28(39)24-15-20-16-25-35(6,7)47-37(32(20)41,14-11-19(3)33(42)43)38(24,25)46-31(21)27/h9,11,15,20,22-23,25,40,44H,10,12-14,16-17H2,1-8H3,(H,42,43)/b19-11-/t20-,22-,23-,25+,36-,37+,38-/m1/s1	XBFHQQVVRIGWAO-DBTIAAHWSA-N	CC(=CCc1c2c([C@@H]3C[C@@](C)(CC[C@H]3C(C)(C)O2)O)c(c2C(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)\C(=O)O)(C4=O)[C@@]35Oc12)O)C
NPC109875	YXEPEHFXXORWGP-PORFMDCZSA-N	n.a.	n.a.	n.a.	202.14	-3.51	3.661	4.391	1.0	0.0	9.23	1.0	2.0	InChI=1S/C14H18O/c1-5-6-11-7-8-13-12(9-11)10(2)14(3,4)15-13/h5-10H,1-4H3/b6-5+/t10-/m0/s1	YXEPEHFXXORWGP-PORFMDCZSA-N	C/C=C/c1ccc2c(c1)[C@H](C)C(C)(C)O2
NPC109878	IYMHVUYNBVWXKH-HUMDKZJCSA-N	n.a.	n.a.	13834142	784.08	-3.559	0.71	1.517	22.0	13.0	377.42	0.0	7.0	InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34+/m1/s1	IYMHVUYNBVWXKH-HUMDKZJCSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC2=O)O[C@@H]([C@H]2[C@H]3OC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O)c(c(c1O)O)O
NPC109879	PUVCOCLLOUYBTL-UAPDXGRVSA-N	n.a.	n.a.	72195698	846.2	-4.082	0.726	1.203	19.0	12.0	323.05	8.0	9.0	InChI=1S/C42H38O19/c43-14-27-33(52)34(53)35(54)40(58-27)57-20-11-21-29(24(48)12-20)31-38(60-39(55)17-8-25(49)32(51)26(50)9-17)37(16-3-6-22(46)23(47)7-16)59-28-10-19(45)13-41(56)42(28,31)30(21)36(61-41)15-1-4-18(44)5-2-15/h1-12,27,30-31,33-38,40,43-44,46-54,56H,13-14H2/t27-,30-,31-,33-,34+,35-,36+,37-,38-,40-,41+,42+/m1/s1	PUVCOCLLOUYBTL-UAPDXGRVSA-N	c1cc(ccc1[C@H]1[C@H]2c3cc(cc(c3[C@@H]3[C@H]([C@@H](c4ccc(c(c4)O)O)OC4=CC(=O)C[C@]([C@@]234)(O)O1)OC(=O)c1cc(c(c(c1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC109882	WQVYSFSBBFDGRG-JGVVEYAZSA-N	n.a.	n.a.	n.a.	490.22	-3.302	1.073	1.785	9.0	1.0	133.27	6.0	4.0	InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21+,23+,25+,26+/m1/s1	WQVYSFSBBFDGRG-JGVVEYAZSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)[C@H](C[C@@H](C(C)(C)[C@@H]4C(=O)[C@@H]([C@]3(C2)C1=O)OC(=O)C)O)OC(=O)C)OC(=O)C
NPC109898	TWZAPYCYRPQAOD-RUXSSMDBSA-N	n.a.	n.a.	n.a.	474.26	-4.415	3.815	4.062	7.0	1.0	98.5	9.0	4.0	InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21+,22-,25-,26-,27-/m0/s1	TWZAPYCYRPQAOD-RUXSSMDBSA-N	C/C=C(\C)/C(=O)OC[C@]12[C@H](CCC[C@@]32CO3)[C@@](C)(CCC2=CC(=O)OC2)[C@@H](C)C[C@@H]1OC(=O)C
NPC10990	2(S)-5'-(1''',1'''-Dimethylallyl)-8-(3'',3''-Dimethylallyl)-2',4',5,7-Tetrahydroxyflavanone	(2S)-2-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL3085398	10251761	424.19	-3.304	3.79	6.018	6.0	4.0	107.22	5.0	3.0	InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3/t22-/m0/s1	PCNCQAWYRGWMFH-QFIPXVFZSA-N	C=CC(c1cc([C@@H]2CC(=O)c3c(O2)c(CC=C(C)C)c(cc3O)O)c(cc1O)O)(C)C
NPC109905	IESLWBVKXPGPQJ-ZUTBWFKHSA-N	n.a.	n.a.	14589202	348.19	-3.263	1.233	1.217	5.0	2.0	83.83	2.0	4.0	InChI=1S/C20H28O5/c1-12-13-4-5-14-19(7-3-6-18(2,10-22)15(19)9-21)11-25-17(24)20(14,8-13)16(12)23/h13-15,21-22H,1,3-11H2,2H3/t13-,14+,15-,18-,19-,20+/m1/s1	IESLWBVKXPGPQJ-ZUTBWFKHSA-N	C=C1[C@@H]2CC[C@H]3[C@@]4(CCC[C@](C)(CO)[C@H]4CO)COC(=O)[C@]3(C2)C1=O
NPC109907	QQSKRWNYOUTNSM-YSGXWUQLSA-N	n.a.	n.a.	n.a.	1227.72	-3.995	0.711	1.86	24.0	15.0	415.44	20.0	2.0	InChI=1S/C14H16O3/c15-12-9-7-5-3-1-2-4-6-8-10-14(17)11-13-16/h4,6-10,14-17H,11-13H2/b6-4+,9-7+,10-8+/t14-/m0/s1	QQSKRWNYOUTNSM-YSGXWUQLSA-N	C(#C/C=C/C=C/[C@@H](CCO)O)C#C/C=C/CO
NPC109919	ZEQDKNXZIPLWAT-SANMLTNESA-N	n.a.	n.a.	11525453	520.16	-3.199	0.411	1.106	12.0	5.0	181.44	8.0	4.0	InChI=1S/C30H36O4/c1-18(2)7-8-19-15-21(16-20-11-13-30(5,6)34-27(19)20)26-17-24(31)22-9-10-25-23(28(22)32-26)12-14-29(3,4)33-25/h7,9-10,15-16,26H,8,11-14,17H2,1-6H3/t26-/m0/s1	ZEQDKNXZIPLWAT-SANMLTNESA-N	CC(=CCc1cc(cc2CCC(C)(C)Oc12)[C@@H]1CC(=O)c2ccc3c(CCC(C)(C)O3)c2O1)C
NPC109925	Klugine	(1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol	CHEMBL486004	10457340	468.26	-3.47	3.57	3.434	7.0	4.0	94.42	5.0	5.0	InChI=1S/C27H36N2O5/c1-4-16-15-29-8-6-17-10-23(30)25(33-2)12-20(17)22(29)9-19(16)14-27(32)21-13-26(34-3)24(31)11-18(21)5-7-28-27/h10-13,16,19,22,28,30-32H,4-9,14-15H2,1-3H3/t16-,19+,22-,27-/m0/s1	IIFHKWNCTVOSKL-OKGGWNPJSA-N	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@]1(O)NCCc2c1cc(OC)c(c2)O)cc(c(c3)O)OC
NPC109927	YICUPWCFXISWNS-RSCJFQSYSA-N	n.a.	n.a.	24764027	400.22	-2.721	1.081	3.136	5.0	0.0	69.67	4.0	3.0	InChI=1S/C24H32O5/c1-13-7-8-17-9-10-19-21(24(17,5)6)22(27)20(23(19)29-16(4)26)14(2)12-18(11-13)28-15(3)25/h12,17-18,20,23H,1,7-11H2,2-6H3/b14-12+/t17-,18+,20-,23+/m1/s1	YICUPWCFXISWNS-RSCJFQSYSA-N	C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(=C/[C@H](C1)OC(=O)C)/C)[C@H]3OC(=O)C)C2(C)C
NPC109934	HIIPBPYYJOYQBL-AWEZNQCLSA-N	n.a.	n.a.	102420434	363.18	-5.001	3.683	4.862	4.0	1.0	41.93	2.0	5.0	InChI=1S/C23H25NO3/c1-26-15-6-7-16-17-9-14-5-3-4-8-24(14)13-21(17)20-12-23(27-2)22(25)11-19(20)18(16)10-15/h6-7,10-12,14,25H,3-5,8-9,13H2,1-2H3/p+1/t14-/m0/s1	HIIPBPYYJOYQBL-AWEZNQCLSA-N	COc1ccc2c3C[C@@H]4CCCC[NH+]4Cc3c3cc(c(cc3c2c1)O)OC
NPC109944	LQGGFVAMWSRTCC-VPFVFLMUSA-N	n.a.	n.a.	6398562	280.13	-2.663	1.723	2.237	5.0	3.0	86.36	4.0	3.0	InChI=1S/C15H20O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,12-13,16-17H,3,5-7H2,1-2H3/t10?,12-,13-,15-/m0/s1	LQGGFVAMWSRTCC-VPFVFLMUSA-N	CC(=CCCC1=C2C(C[C@]3(CO)[C@H]([C@H]2O)O3)OC1=O)C
NPC109945	IGXZHTRJUHUQRL-HNENSFHCSA-N	n.a.	n.a.	45115271	474.23	-1.668	0.434	3.947	8.0	2.0	135.04	9.0	2.0	InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,28-31H,8-11H2,1-7H3/b19-18-	IGXZHTRJUHUQRL-HNENSFHCSA-N	CCCC(=O)c1c(c(CC2(C)C(=O)C(=C(/C(=C(\C(C)CC)/O)/C2=O)O)C)c(c(C)c1OC)O)O
NPC109951	FCPRBNDLDDAHLC-PWEBOEAPSA-N	n.a.	n.a.	10054631	620.39	-4.078	2.904	3.186	9.0	6.0	156.91	4.0	6.0	InChI=1S/C35H56O9/c1-30(2)13-14-35(29(41)42)20(15-30)19-7-8-23-31(3)11-10-25(44-28-27(40)26(39)21(37)17-43-28)32(4,18-36)22(31)9-12-33(23,5)34(19,6)16-24(35)38/h7,20-28,36-40H,8-18H2,1-6H3,(H,41,42)/t20-,21-,22?,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35+/m0/s1	FCPRBNDLDDAHLC-PWEBOEAPSA-N	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C(=O)O
NPC109954	DFDVWAJDFYYBAC-ZSAFCDTFSA-N	n.a.	n.a.	131701096	516.31	-4.746	3.425	3.744	7.0	2.0	98.36	4.0	6.0	InChI=1S/C30H44O7/c1-17-26(32)22(34-4)15-25(36-17)37-20-6-9-28(2)19(14-20)5-11-30-12-7-21(18-13-24(31)35-16-18)29(3,27(30)33)10-8-23(28)30/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,28+,29-,30-/m1/s1	DFDVWAJDFYYBAC-ZSAFCDTFSA-N	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@]34CC[C@H](C5=CC(=O)OC5)[C@@](C)(CC[C@H]23)C4=O)C1)OC)O
NPC109955	Hydroxychavicol	4-prop-2-enylbenzene-1,2-diol	CHEMBL111134	70775	150.07	-1.588	2.027	1.975	2.0	2.0	40.46	2.0	1.0	InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2	FHEHIXJLCWUPCZ-UHFFFAOYSA-N	C=CCc1ccc(c(c1)O)O
NPC109964	RINPXMITJJIWGO-DKEBGXHWSA-N	n.a.	n.a.	5322129	650.27	-4.55	3.026	3.863	11.0	1.0	143.89	13.0	5.0	InChI=1S/C36H42O11/c1-22(37)42-21-35-27(46-28(40)18-17-25-13-9-7-10-14-25)19-20-34(6,41)36(35)31(44-24(3)39)29(33(4,5)47-36)30(43-23(2)38)32(35)45-26-15-11-8-12-16-26/h7-18,27,29-32,41H,19-21H2,1-6H3/b18-17+/t27-,29?,30+,31?,32+,34-,35?,36?/m0/s1	RINPXMITJJIWGO-DKEBGXHWSA-N	CC(=O)OCC12[C@H](CC[C@@](C)(C32C(C([C@H]([C@H]1Oc1ccccc1)OC(=O)C)C(C)(C)O3)OC(=O)C)O)OC(=O)/C=C/c1ccccc1
NPC109966	VLBPHZFRABGLFH-UHFFFAOYSA-N	n.a.	n.a.	584854	166.14	-3.4	2.771	2.823	1.0	0.0	9.23	1.0	4.0	InChI=1S/C11H18O/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3	VLBPHZFRABGLFH-UHFFFAOYSA-N	COC12CC3CC(CC(C3)C2)C1
NPC109967	(2S)-4-Hydroxy-2-(2-Hydroxypropan-2-Yl)-5-(3-Methylbutanoyl)-9-Phenyl-2,3-Dihydrofuro[2,3-F]Chromen-7-One	(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one	CHEMBL478084	10387510	422.17	-3.787	3.394	5.367	6.0	2.0	96.97	5.0	4.0	InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)16-11-18(25(3,4)29)30-23(16)20-15(12-19(27)31-24(20)21)14-8-6-5-7-9-14/h5-9,12-13,18,28-29H,10-11H2,1-4H3/t18-/m0/s1	XQVNGPCRGYMCIR-SFHVURJKSA-N	CC(CC(=O)c1c(O)c2C[C@H](Oc2c2c1oc(=O)cc2c1ccccc1)C(O)(C)C)C
NPC109970	MFCQMRORMOZNKH-UHFFFAOYSA-N	n.a.	n.a.	540090	242.17	-5.722	3.885	4.573	1.0	0.0	17.07	1.0	3.0	InChI=1S/C17H22O/c1-11-8-13-10-16(3)6-5-7-17(16,4)15(13)9-14(11)12(2)18/h8-9H,5-7,10H2,1-4H3	MFCQMRORMOZNKH-UHFFFAOYSA-N	Cc1cc2CC3(C)CCCC3(C)c2cc1C(=O)C
NPC109973	(3S,4S,5R)-4-[(3R)-3-Hydroxy-2-Oxo-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-Trihydroxy-10,13-Dimethyl-6-Oxo-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Butyl]-3,5-Dimethyloxolan-2-One	(3S,4S,5R)-4-[(3R)-3-hydroxy-2-oxo-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one	CHEMBL494054	44566366	518.29	-4.007	0.989	1.872	8.0	4.0	141.36	4.0	5.0	InChI=1S/C29H42O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-23,31-32,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,26+,27+,28+,29+/m0/s1	RTGDGVVYWQUBLM-ROUKFCEHSA-N	O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@](C(=O)C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)(O)C)C
NPC109976	UYNOKUHMNINEFW-RUCVMZJCSA-N	n.a.	n.a.	46850686	484.39	-5.972	5.575	6.347	3.0	1.0	46.53	3.0	5.0	InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(34)27(35-20(3)33)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27+,29+,30-,31+,32+/m0/s1	UYNOKUHMNINEFW-RUCVMZJCSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H]([C@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)O)[C@@H]12
NPC109990	6'-O-Trans-Caffeoylnegundoside	(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid	CHEMBL464100	11181364	658.19	-3.046	1.251	2.554	15.0	7.0	238.97	11.0	5.0	InChI=1S/C32H34O15/c1-32(42)11-10-18-19(28(39)40)13-44-30(24(18)32)47-31-27(46-29(41)16-4-6-17(33)7-5-16)26(38)25(37)22(45-31)14-43-23(36)9-3-15-2-8-20(34)21(35)12-15/h2-9,12-13,18,22,24-27,30-31,33-35,37-38,42H,10-11,14H2,1H3,(H,39,40)/b9-3+/t18-,22-,24-,25-,26+,27-,30+,31+,32+/m1/s1	LZVBQYSONKTXFG-XYYTZZQVSA-N	C[C@@]1(CC[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)OC(=O)c1ccc(cc1)O)C(=O)O)O
NPC110008	GSVYFPMXLIFUDJ-ONEGZZNKSA-N	n.a.	n.a.	5321539	244.07	-3.857	1.814	1.778	4.0	0.0	56.51	3.0	2.0	InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+	GSVYFPMXLIFUDJ-ONEGZZNKSA-N	CC(=O)/C=C/c1cc2ccc(=O)oc2cc1OC
NPC110027	PHASMOUKYDUAOZ-ZDKSWHTHSA-N	n.a.	n.a.	78358503	890.41	-2.771	1.207	1.544	20.0	10.0	310.28	19.0	6.0	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33?,34-/m1/s1	PHASMOUKYDUAOZ-ZDKSWHTHSA-N	CCN1C[C@@]2(CC[C@@H](C34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@](C([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)COC
NPC110044	RYNMWHZLOPICQA-SCWHPQJBSA-N	n.a.	n.a.	101419892	570.23	-2.712	1.675	1.797	13.0	4.0	187.51	8.0	5.0	InChI=1S/C27H38O13/c1-10-4-5-12-15(9-37-26(18(10)12)40-27-22(31)21(30)20(29)17(7-28)39-27)23(32)38-16-6-13-14(11(16)2)8-36-25(34)19(13)24(33)35-3/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11+,12+,13-,14+,16-,17+,18-,19-,20+,21-,22+,26-,27-/m0/s1	RYNMWHZLOPICQA-SCWHPQJBSA-N	C[C@H]1CC[C@@H]2C(=CO[C@H]([C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O[C@H]1C[C@H]2[C@H](COC(=O)[C@@H]2C(=O)OC)[C@H]1C
NPC110061	ZASFWGOMAIPHLN-UHFFFAOYSA-N	n.a.	n.a.	123425	150.14	-4.258	3.558	3.831	0.0	0.0	0.0	0.0	2.0	InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3	ZASFWGOMAIPHLN-UHFFFAOYSA-N	C=C1CC2CCC1(C)C2(C)C
NPC110063	Visartiside F	[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate	CHEMBL1077015	46184807	604.22	-3.624	1.005	1.224	13.0	6.0	193.83	13.0	4.0	InChI=1S/C30H36O13/c1-38-21-11-9-19(14-20(21)32)8-5-13-39-28-25(35)26(24(34)22(15-31)42-28)43-29-27(36)30(37,17-41-29)16-40-23(33)12-10-18-6-3-2-4-7-18/h2-12,14,22,24-29,31-32,34-37H,13,15-17H2,1H3/b8-5+,12-10+/t22-,24-,25-,26+,27+,28-,29+,30-/m1/s1	BBTWTPYIAYLACY-NADHDMBGSA-N	COc1ccc(/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@@](COC(=O)/C=C/c3ccccc3)(CO2)O)O)O)cc1O
NPC110067	Kuhlmannin	6-hydroxy-7,8-dimethoxy-4-phenylchromen-2-one	CHEMBL1568181	4412068	298.08	-3.791	2.912	2.834	5.0	1.0	68.9	3.0	3.0	InChI=1S/C17H14O5/c1-20-16-13(18)8-12-11(10-6-4-3-5-7-10)9-14(19)22-15(12)17(16)21-2/h3-9,18H,1-2H3	ABUBCBFUQXIEAU-UHFFFAOYSA-N	COc1c(OC)c(O)cc2c1oc(=O)cc2c1ccccc1
NPC110070	5-Hydroxy-3,6,7-Trimethoxy-2-(4-Methoxyphenyl)Chromen-4-One	5-hydroxy-3,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one	CHEMBL521934	5318355	358.11	-4.405	2.759	3.168	7.0	1.0	87.36	5.0	3.0	InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)18(24-3)15(14)20/h5-9,20H,1-4H3	ADNCDMHZHONBRR-UHFFFAOYSA-N	COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC
NPC110072	Crocin	bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate	CHEMBL446785	5281233	976.38	-2.658	-2.157	-1.55	24.0	14.0	391.2	20.0	4.0	InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1	SEBIKDIMAPSUBY-RTJKDTQDSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC110086	QXGISKPRHNUTQA-UHFFFAOYSA-N	n.a.	n.a.	14507159	356.09	-4.241	2.853	2.819	7.0	0.0	76.36	4.0	4.0	InChI=1S/C19H16O7/c1-21-12-5-4-10(6-13(12)22-2)11-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(11)20/h4-8H,9H2,1-3H3	QXGISKPRHNUTQA-UHFFFAOYSA-N	COc1ccc(cc1OC)c1coc2cc3c(c(c2c1=O)OC)OCO3
NPC110094	20-Epikoetjapic Acid	(3R,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid	CHEMBL517189	10790564	470.34	-3.992	4.222	6.214	4.0	2.0	74.6	5.0	4.0	InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,26+,27+,28-,29+,30+/m0/s1	ASOUKQDZWGOCBR-TYAUOZCYSA-N	C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(CC[C@]4(C)CC[C@@]23C)C(=O)O)[C@@]1(C)CCC(=O)O
NPC110103	GNBQGLMYBIWCOO-CWQZNGJJSA-N	n.a.	n.a.	3048724	285.14	-1.706	1.847	1.529	4.0	2.0	52.93	1.0	4.0	InChI=1S/C17H19NO3/c1-21-13-3-2-12-5-7-18-6-4-11-8-15(19)16(20)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17?/m0/s1	GNBQGLMYBIWCOO-CWQZNGJJSA-N	CO[C@H]1C=CC2=CCN3CCc4cc(c(cc4C23C1)O)O
NPC110107	Acetic Acid Propyl Ester	propyl acetate	CHEMBL44857	7997	102.07	-0.764	0.848	1.101	2.0	0.0	26.3	3.0	0.0	InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3	YKYONYBAUNKHLG-UHFFFAOYSA-N	CCCOC(=O)C
NPC110108	PARWTEYYJSDGQM-UHFFFAOYSA-N	n.a.	n.a.	292101	150.07	-1.226	1.692	2.031	2.0	2.0	40.46	2.0	1.0	InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2	PARWTEYYJSDGQM-UHFFFAOYSA-N	C=CCc1cccc(c1O)O
NPC110110	AKRPKXVYRNFNPZ-QVHYGTEESA-N	n.a.	n.a.	24862591	810.24	-3.209	1.77	2.842	18.0	8.0	277.66	18.0	5.0	InChI=1S/C40H42O18/c1-52-28-18-24(6-14-27(28)44)9-16-31(45)53-20-30-35(49)38(56-33(47)17-8-23-4-12-26(43)13-5-23)40(57-30,58-39-37(51)36(50)34(48)29(19-41)55-39)21-54-32(46)15-7-22-2-10-25(42)11-3-22/h2-18,29-30,34-39,41-44,48-51H,19-21H2,1H3/b15-7+,16-9+,17-8+/t29-,30-,34-,35-,36+,37-,38+,39-,40+/m1/s1	AKRPKXVYRNFNPZ-QVHYGTEESA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@@](COC(=O)/C=C/c2ccc(cc2)O)(O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)/C=C/c1ccc(cc1)O)O
NPC110116	BKBHDJLHSWOMFP-QMVKLJKRSA-N	n.a.	n.a.	5318839	588.4	-4.461	3.719	3.809	7.0	5.0	127.45	5.0	5.0	InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9+/t22?,23-,24?,25?,26-,27?,28+,31?,32+,33?,34-,35?/m1/s1	BKBHDJLHSWOMFP-QMVKLJKRSA-N	C/C=C(\C)/C(=O)O[C@H]1C(C(C)(C)CC2C3=CCC4C5(C)CCC([C@@](C)(CO)[C@@H]5CCC4(C)[C@]3(C)C[C@H](C12CO)O)O)O
NPC110117	CZXUYBQFBFSXKM-XHTNUOHHSA-N	n.a.	n.a.	101286217	401.26	-3.717	1.732	1.621	5.0	2.0	70.0	3.0	6.0	InChI=1S/C24H35NO4/c1-5-25-11-22(4)7-6-19(28)24-17(22)8-15(20(24)25)23-10-14(16(27)9-18(23)24)12(2)21(23)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15?,16+,17-,18-,19+,20?,21-,22+,23+,24+/m1/s1	CZXUYBQFBFSXKM-XHTNUOHHSA-N	CCN1C[C@]2(C)CC[C@@H]([C@]34[C@@H]2CC(C14)[C@@]12C[C@H](C(=C)[C@H]2OC(=O)C)[C@H](C[C@@H]31)O)O
NPC110126	Gramine	1-(1H-indol-3-yl)-N,N-dimethylmethanamine	CHEMBL254348	6890	174.12	-1.178	1.531	1.943	2.0	1.0	19.03	2.0	2.0	InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	CN(C)CC1=C[NH2+]c2ccccc12
NPC110129	CRISVSOALHAQCE-LKFCYVNXSA-N	n.a.	CHEMBL2002878	393060	474.11	-5.327	2.447	3.368	10.0	3.0	139.11	1.0	4.0	InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/t9-,14+/m0/s1	CRISVSOALHAQCE-LKFCYVNXSA-N	C[C@@H]1N=C(O)c2csc(n2)[C@H](N=C(O)c2nc(CN=C(c3nc1oc3C)O)sc2)C(C)C
NPC110130	LOLBIWPYWYOJKT-UHFFFAOYSA-N	n.a.	n.a.	5318819	486.23	-3.438	3.739	6.493	8.0	4.0	125.68	12.0	3.0	InChI=1S/C27H34O8/c1-5-6-7-8-9-10-11-12-19(29)35-25-16-13-15(2)22(30)26(33-3)20(16)24(32)21-17(25)14-18(28)23(31)27(21)34-4/h13-14,25,28,30-31H,5-12H2,1-4H3	LOLBIWPYWYOJKT-UHFFFAOYSA-N	CCCCCCCCCC(=O)OC1c2cc(C)c(c(c2C(=O)c2c1cc(c(c2OC)O)O)OC)O
NPC110136	1,3-Dicyclohexylurea	1,3-dicyclohexylurea	CHEMBL1458	4277	224.19	-3.769	3.354	3.158	3.0	2.0	41.13	4.0	2.0	InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)	ADFXKUOMJKEIND-UHFFFAOYSA-N	OC(=NC1CCCCC1)NC1CCCCC1
NPC110139	2Alpha,3Alpha,23Alpha-Trihydroxy-Urs-12-En-28-Oic Acid 28-Obeta-D-Glucopyranoside	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate	CHEMBL1956941	57396551	650.4	-3.863	2.988	2.939	10.0	7.0	177.14	5.0	6.0	InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29-,30+,32+,33+,34-,35-,36+/m1/s1	OEGYWKLSOORPGU-SZZHKNJGSA-N	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC110146	JXHXWPLGLBBOQS-QZTJIDSGSA-N	n.a.	n.a.	n.a.	302.22	-3.895	4.933	6.869	2.0	1.0	37.3	1.0	2.0	InChI=1S/C20H30O2/c1-14-7-5-8-15(2)11-12-17-18(20(17,3)4)13-16(19(21)22)10-6-9-14/h8-9,13,17-18H,5-7,10-12H2,1-4H3,(H,21,22)/t17-,18-/m1/s1	JXHXWPLGLBBOQS-QZTJIDSGSA-N	CC1=CCCC(=C[C@@H]2[C@@H](CCC(=CCC1)C)C2(C)C)C(=O)O
NPC110149	Hexanorcucurbitacin F	(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one	CHEMBL484847	23247204	404.26	-4.046	2.316	2.249	5.0	3.0	94.83	1.0	4.0	InChI=1S/C24H36O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14-17,19-20,26-27,29H,8-11H2,1-6H3/t14-,15+,16-,17+,19+,20-,22+,23-,24+/m1/s1	LUCBGVQZYRKKHI-KFOIKILMSA-N	CC(=O)[C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)[C@H](C2(C)C)O)C)C
NPC110150	Oxyphyllenodiol A	(4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one	CHEMBL304564	10082923	238.16	-2.745	1.322	1.608	3.0	1.0	54.37	1.0	2.0	InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13-,14+/m0/s1	SZSSWPDHIZIMCT-QCZZGDTMSA-N	CC([C@@H]1CCC(=O)C2=C1[C@H](O)[C@](CC2)(C)O)C
NPC110157	LCABDMYFXTZXMI-UHFFFAOYSA-N	n.a.	n.a.	520423	169.94	-2.278	3.014	1.957	0.0	0.0	0.0	0.0	1.0	InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2	LCABDMYFXTZXMI-UHFFFAOYSA-N	C1SCSSCS1
NPC110158	6-Bromo-1H-Indole-3-Carbaldehyde	6-bromo-1H-indole-3-carbaldehyde	CHEMBL3358229	2794830	222.96	-3.5	2.67	3.014	2.0	1.0	32.86	1.0	2.0	InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H	WCCLQCBKBPTODV-UHFFFAOYSA-N	O=Cc1c[nH]c2c1ccc(c2)Br
NPC11016	COJARPHAKVBMFD-UHFFFAOYSA-N	n.a.	n.a.	3083587	196.04	-1.579	0.17	1.035	5.0	3.0	94.83	2.0	1.0	InChI=1S/C9H8O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h2-3,12-14H,1H3	COJARPHAKVBMFD-UHFFFAOYSA-N	Cc1c(C=O)c(C=O)c(c(c1O)O)O
NPC110160	ICWQJNDZXVMLCK-JXEZDRHFSA-N	n.a.	n.a.	21581107	249.21	-3.69	3.36	3.457	2.0	1.0	23.47	0.0	4.0	InChI=1S/C16H27NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-15,18H,2-10H2,1H3/t11-,12+,13-,14-,15-,16-/m1/s1	ICWQJNDZXVMLCK-JXEZDRHFSA-N	C[C@@H]1C[C@H]2C[C@H]([C@H]3CCCN4CCC[C@H]2[C@]34C1)O
NPC110167	PFTANZOUWVSEQC-CYBFFYOXSA-N	n.a.	n.a.	22525188	466.16	-4.469	3.487	3.472	8.0	0.0	97.36	4.0	5.0	InChI=1S/C26H26O8/c1-6-12(2)25(29)34-21-14(4)13(3)7-15-8-17(30-5)20(27)24(28)26(15)10-31-23-19(26)16(21)9-18-22(23)33-11-32-18/h6-9,13-14,21H,10-11H2,1-5H3/b12-6-,15-7-/t13-,14-,21?,26+/m1/s1	PFTANZOUWVSEQC-CYBFFYOXSA-N	C/C=C(/C)\C(=O)OC1[C@H](C)[C@H](C)C=C2C=C(C(=O)C(=O)[C@]32COc2c3c1cc1c2OCO1)OC
NPC11017	YPSWCORASQDCJM-MFEFFIJZSA-N	n.a.	CHEMBL524719	21770913	331.19	-7.179	4.865	7.008	2.0	0.0	14.16	0.0	6.0	InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3/t16-,17+,23-/m0/s1	YPSWCORASQDCJM-MFEFFIJZSA-N	Cc1cc2c3ccccc3n3c2c2[C@H]4C[C@](C)(CC[C@H]4C3(C)C)Oc12
NPC110170	MMUWKNHRQKVPSS-KWQCQQTESA-N	n.a.	n.a.	n.a.	592.36	-4.364	2.848	3.074	9.0	5.0	138.07	3.0	7.0	InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(35)12-25(32(18,4)21(20)8-9-31(22,26)3)41-30-29(38)28(37)27(36)24(14-34)40-30/h5,16-17,19-30,34-38H,6-15H2,1-4H3/t16-,17+,19-,20-,21+,22+,23+,24-,25-,26-,27+,28+,29-,30+,31+,32+,33-/m1/s1	MMUWKNHRQKVPSS-KWQCQQTESA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O)O2)OC1
NPC110177	GRJLGDWPUYQSHL-YFSQTLAZSA-N	n.a.	n.a.	38348951	278.08	-2.456	0.833	1.761	6.0	1.0	82.06	2.0	4.0	InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/p-1/t6-,7+,9+,10-,13+,14-/m0/s1	GRJLGDWPUYQSHL-YFSQTLAZSA-N	CC[C@H]1[C@H]2[C@@]3(C=C[C@@H]4C(=CO[C@@H]([C@H]34)O2)C(=O)[O-])OC1=O
NPC110214	(2R,6S,8S,9S)-2,9-Dibromo-8-Chloro-1,1,9-Trimethyl-5-Methylenespiro[5.5]Undecane	(4R,6S,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane	CHEMBL521753	14239683	395.99	-6.349	4.569	6.052	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1	ZLKDKQRNGQWCDI-DHMWGJHJSA-N	C=C1CC[C@H](C([C@@]21CC[C@]([C@H](C2)Cl)(C)Br)(C)C)Br
NPC110223	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	n.a.	n.a.	397	174.08	-1.426	0.605	0.849	3.0	3.0	58.88	2.0	2.0	InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	c1ccc2c(c1)c(CC(=N)O)c[nH]2
NPC110228	Alpinetin	(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL537954	45273057	300.1	-4.462	2.75	2.506	5.0	1.0	64.99	3.0	3.0	InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1	KFGFEKHSEPSVNO-AWEZNQCLSA-N	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC)O
NPC110229	IRHVLQMEQPABHG-OSFIPGAFSA-N	n.a.	n.a.	n.a.	508.34	-3.393	3.76	3.264	7.0	5.0	127.45	3.0	5.0	InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20-,21-,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1	IRHVLQMEQPABHG-OSFIPGAFSA-N	CC(C)[C@H]1C[C@@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@H]([C@@H]([C@@H]2[C@H]([C@@H]4O)O)O)O)O[C@@H](C1)O
NPC110233	ZIJRKPBPPDDSDC-QUNFJXJJSA-N	n.a.	n.a.	101422383	578.16	-4.606	0.243	1.476	14.0	8.0	228.97	5.0	5.0	InChI=1S/C27H30O14/c1-9-17(29)20(32)23(35)26(37-9)39-12-5-3-11(4-6-12)25-22(34)19(31)16-14(28)7-13(8-15(16)41-25)40-27-24(36)21(33)18(30)10(2)38-27/h3-10,17-18,20-21,23-24,26-30,32-36H,1-2H3/t9-,10-,17-,18-,20+,21+,23+,24+,26-,27-/m0/s1	ZIJRKPBPPDDSDC-QUNFJXJJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)O)O
NPC110234	(Z)-Heptadec-8-Enal	(Z)-heptadec-8-enal	CHEMBL1812584	6430106	252.25	-3.332	4.153	5.421	1.0	0.0	17.07	14.0	0.0	InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h9-10,17H,2-8,11-16H2,1H3/b10-9-	UZXKSNXOPFPOKK-KTKRTIGZSA-N	CCCCCCCC/C=C\CCCCCCC=O
NPC110247	JHYVCDKCOPULDO-PIFXAOAFSA-N	n.a.	n.a.	196522	440.11	-3.03	1.255	2.892	9.0	5.0	161.59	4.0	4.0	InChI=1S/C23H20O9/c1-9(24)7-23(31)8-14(26)16-11(18(23)22(30)32-2)6-12-17(21(16)29)20(28)15-10(19(12)27)4-3-5-13(15)25/h3-6,14,18,25-26,29,31H,7-8H2,1-2H3/t14-,18-,23+/m0/s1	JHYVCDKCOPULDO-PIFXAOAFSA-N	CC(=O)C[C@]1(C[C@@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O)O
NPC110248	GFEDXTCTEYKKLQ-UJKBSQBPSA-N	n.a.	n.a.	5320846	550.1	-3.979	-0.12	-0.007	15.0	8.0	253.88	8.0	4.0	InChI=1S/C24H22O15/c25-7-14-18(32)20(34)21(35)24(37-14)39-16(31)6-15(30)38-23-19(33)17-12(29)4-9(26)5-13(17)36-22(23)8-1-2-10(27)11(28)3-8/h1-5,14,18,20-21,24-29,32,34-35H,6-7H2/t14-,18-,20+,21-,24+/m1/s1	GFEDXTCTEYKKLQ-UJKBSQBPSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC(=O)CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC110249	GJZFYEMLDRKGMP-VTLVEOOWSA-N	n.a.	n.a.	n.a.	352.12	-0.706	-0.432	0.692	8.0	5.0	144.52	6.0	2.0	InChI=1S/C17H20O8/c18-11-4-1-10(2-5-11)3-6-15(22)25-13-8-17(24,9-14(20)21)7-12(19)16(13)23/h1-6,12-13,16,18-19,23-24H,7-9H2,(H,20,21)/p-1/b6-3-/t12-,13-,16-,17+/m1/s1	GJZFYEMLDRKGMP-VTLVEOOWSA-N	c1cc(ccc1/C=C\C(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(CC(=O)O)O)[O-]
NPC110250	MGZNLFNSCDJZGJ-UHFFFAOYSA-N	n.a.	n.a.	11681403	326.08	-6.026	3.074	3.842	6.0	0.0	67.13	3.0	4.0	InChI=1S/C18H14O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-8H,9H2,1-2H3	MGZNLFNSCDJZGJ-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3ccc4c(c3)OCO4)oc2c1)OC
NPC110253	RCZAYHKXHPHBPX-UHFFFAOYSA-N	n.a.	n.a.	561666	162.14	-3.501	3.292	3.92	0.0	0.0	0.0	6.0	0.0	InChI=1S/C12H18/c1-6-11(4)9-12(5)8-7-10(2)3/h6H,1-2,4-5,7-9H2,3H3	RCZAYHKXHPHBPX-UHFFFAOYSA-N	C=CC(=C)CC(=C)CCC(=C)C
NPC110257	4-Furo[2,3-F][1,3]Benzodioxol-6-Ylbenzene-1,3-Diol	4-furo[2,3-f][1,3]benzodioxol-6-ylbenzene-1,3-diol	CHEMBL524490	10265117	270.05	-4.066	3.17	3.793	5.0	2.0	72.06	1.0	4.0	InChI=1S/C15H10O5/c16-9-1-2-10(11(17)5-9)13-3-8-4-14-15(19-7-18-14)6-12(8)20-13/h1-6,16-17H,7H2	UACAJEAOMACMMU-UHFFFAOYSA-N	Oc1ccc(c(c1)O)c1oc2c(c1)cc1c(c2)OCO1
NPC110264	3,4-Dimethylbenzonitrile	3,4-dimethylbenzonitrile	CHEMBL3248214	89884	131.07	-3.433	2.724	2.723	1.0	0.0	23.79	0.0	1.0	InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3	OWISXYQFTOYGRO-UHFFFAOYSA-N	Cc1ccc(cc1C)C#N
NPC110273	HHZIOLLKZWLCOX-MDZDMXLPSA-N	n.a.	n.a.	5364425	296.27	-6.585	4.685	7.252	2.0	0.0	26.3	16.0	0.0	InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-18H2,1-2H3/b10-9+	HHZIOLLKZWLCOX-MDZDMXLPSA-N	CCCCCCC/C=C/CCCCCCCCC(=O)OC
NPC110290	VFYACENSDOLJGQ-MFOMSHGJSA-N	n.a.	n.a.	6325498	422.14	-1.542	-0.935	-1.295	12.0	7.0	195.6	5.0	3.0	InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12+,14+,15-,16-,17-/m1/s1	VFYACENSDOLJGQ-MFOMSHGJSA-N	C[C@]1([C@@H](C[C@]2(C(=CO[C@@H]([C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)O)O)O
NPC110291	FNOAGICHBKKJLR-SDNTUTLCSA-N	n.a.	n.a.	n.a.	294.18	-1.051	0.098	1.208	4.0	1.0	71.44	4.0	2.0	InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21)/t12-,14-,16+,17-/m0/s1	FNOAGICHBKKJLR-SDNTUTLCSA-N	CC(=O)CC[C@H]1C(=O)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
NPC110297	CPBQNAKTSMCPNH-MXSZASKGSA-N	n.a.	n.a.	5315843	562.4	-7.342	6.553	8.3	4.0	1.0	55.76	10.0	5.0	InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11-/t25?,28-,29?,30+,31?,32?,36-,37+/m0/s1	CPBQNAKTSMCPNH-MXSZASKGSA-N	CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)/C=C\c1ccc(c(c1)OC)O
NPC110303	Abyssinones Iii	(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-2,3-dihydrochromen-4-one	CHEMBL454077	10408069	390.18	-3.823	4.613	6.368	4.0	1.0	55.76	3.0	4.0	InChI=1S/C25H26O4/c1-15(2)5-6-16-11-18(12-17-9-10-25(3,4)29-24(16)17)22-14-21(27)20-8-7-19(26)13-23(20)28-22/h5,7-13,22,26H,6,14H2,1-4H3/t22-/m0/s1	BWSXMPVDLMJKKY-QFIPXVFZSA-N	CC(=CCc1cc(cc2C=CC(C)(C)Oc12)[C@@H]1CC(=O)c2ccc(cc2O1)O)C
NPC110313	Calebi A	[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL86075	637429	384.12	-3.892	3.043	2.972	7.0	2.0	102.29	9.0	2.0	InChI=1S/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6+	UYEWRTKHKAVRDI-ASVGJQBISA-N	COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
NPC110317	XVIZOEGEWDVLRY-FKIZINRSSA-N	n.a.	n.a.	25231270	368.13	-5.647	3.56	5.0	6.0	1.0	66.38	0.0	6.0	InChI=1S/C21H20O6/c1-21(2)4-3-10-18-17(6-13(22)19(10)27-21)23-8-12-11-5-15-16(25-9-24-15)7-14(11)26-20(12)18/h5-7,12,20,22H,3-4,8-9H2,1-2H3/t12-,20+/m0/s1	XVIZOEGEWDVLRY-FKIZINRSSA-N	CC1(C)CCc2c3c(cc(c2O1)O)OC[C@H]1c2cc4c(cc2O[C@@H]31)OCO4
NPC110322	VLHOBEFYZZUNTQ-CHMNAIGGSA-N	n.a.	n.a.	25223062	616.36	-4.303	3.034	3.69	9.0	2.0	128.59	8.0	5.0	InChI=1S/C35H52O9/c1-18(36)42-23-17-34(8)21(20-15-22(44-30(20)41-10)29(39)32(5,6)40)11-12-24(34)35(9)27(43-19(2)37)16-25-31(3,4)26(38)13-14-33(25,7)28(23)35/h12-14,20-23,25,27-30,39-40H,11,15-17H2,1-10H3/t20-,21-,22+,23+,25-,27+,28+,29+,30+,33-,34-,35+/m0/s1	VLHOBEFYZZUNTQ-CHMNAIGGSA-N	CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2(C)[C@@H](C[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12)OC(=O)C)[C@@H]1C[C@H]([C@H](C(C)(C)O)O)O[C@H]1OC
NPC110364	YSNDSABGXVFRFW-GAJHUEQPSA-N	n.a.	n.a.	10761833	372.23	-5.51	4.848	5.075	4.0	0.0	44.76	5.0	3.0	InChI=1S/C23H32O4/c1-14(2)16-13-15-9-10-17-22(3,4)11-8-12-23(17,21(24)27-7)18(15)20(26-6)19(16)25-5/h9-10,13-14,17H,8,11-12H2,1-7H3/t17-,23+/m0/s1	YSNDSABGXVFRFW-GAJHUEQPSA-N	CC(C)c1cc2C=C[C@H]3C(C)(C)CCC[C@@]3(c2c(c1OC)OC)C(=O)OC
NPC110365	XUFKRKJXYWRSRT-ZGTRZYGWSA-N	n.a.	CHEMBL3234602	90670465	396.25	-4.239	2.526	2.857	6.0	2.0	85.22	2.0	4.0	InChI=1S/C22H36O6/c1-13-16(25)17(27-14(2)23)18-19(3,4)7-6-8-20(18,5)22(13)10-9-21(28-22)11-15(24)26-12-21/h13,15-18,24-25H,6-12H2,1-5H3/t13-,15-,16-,17-,18+,20+,21-,22-/m1/s1	XUFKRKJXYWRSRT-ZGTRZYGWSA-N	C[C@@H]1[C@H]([C@H]([C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC[C@]1(C[C@H](O)OC1)O2)OC(=O)C)O
NPC110373	(-)-Loliolide	(7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one	CHEMBL446471	12311356	196.11	-2.331	1.237	1.819	3.0	1.0	46.53	0.0	2.0	InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7?,11-/m1/s1	XEVQXKKKAVVSMW-PLNQYNMKSA-N	CC1(C)CC(C[C@]2(C)C1=CC(=O)O2)O
NPC110374	Cis-Dihydronarciclasine	(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one	CHEMBL463048	3000372	309.08	-1.109	-0.008	-0.231	8.0	5.0	128.48	0.0	4.0	InChI=1S/C14H15NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,5-6,9-10,12,16-19H,1,3H2,(H,15,20)/t5-,6-,9+,10+,12-/m0/s1	SBTGHBALOCEVOR-GUHAZCHASA-N	O[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)N=C(c1c2cc2OCOc2c1O)O
NPC110377	SWGKAHCIOQPKFW-ADAMHKFESA-N	n.a.	n.a.	72551521	312.05	-1.093	-0.307	-0.368	9.0	5.0	161.59	7.0	1.0	InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2-/t10-,11+/m1/s1	SWGKAHCIOQPKFW-ADAMHKFESA-N	c1cc(c(cc1/C=C\C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O)O
NPC110385	3'o-Acetylplatycodin D	[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL1641861	46173910	1266.59	-2.794	0.465	0.458	29.0	16.0	459.35	17.0	10.0	InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1	CNHZRRBWLMSLDX-WNHLAMKZSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC110388	SPZUYBGWJJYLAL-GDQHFHIASA-N	n.a.	n.a.	n.a.	532.23	-4.16	1.793	3.195	10.0	1.0	134.66	10.0	4.0	InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23+,24-,27-,28-/m0/s1	SPZUYBGWJJYLAL-GDQHFHIASA-N	C[C@H]1C[C@H]([C@H]([C@]2(COC(=O)C)[C@@H](C[C@H]3[C@@H]([C@@]12OC3(C)C)OC(=O)C)OC(=O)c1ccccc1)O)OC(=O)C
NPC110396	2,6-Dimethoxyquinone	2,6-dimethoxycyclohexa-2,5-diene-1,4-dione	CHEMBL448515	68262	168.04	-1.976	0.44	0.006	4.0	0.0	52.6	2.0	1.0	InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3	OLBNOBQOQZRLMP-UHFFFAOYSA-N	COC1=CC(=O)C=C(C1=O)OC
NPC110398	SGDFGIZQXZAMJD-JXVYOWLISA-N	n.a.	n.a.	21578068	1238.56	-2.609	0.07	-0.489	29.0	17.0	470.35	15.0	10.0	InChI=1S/C15H16O7/c1-6-10-7(19-11(6)17)4-13(2)5-14(18)12(22-13)20-8-3-9(16)21-15(8,10)14/h7-8,10,12,18H,1,3-5H2,2H3/t7-,8-,10+,12-,13-,14-,15-/m0/s1	SGDFGIZQXZAMJD-JXVYOWLISA-N	C=C1[C@@H]2[C@H](C[C@@]3(C)C[C@@]4([C@@H](O[C@H]5CC(=O)O[C@@]245)O3)O)OC1=O
NPC110405	2-Oxoalantolactone	(3aR,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione	CHEMBL2380793	73356469	246.13	-1.828	1.257	1.759	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3/t8-,11+,13+,15+/m0/s1	DSTJGYCTYZXZNH-DGFVYPATSA-N	O=C1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C
NPC110406	AJKIHQWOELANGE-ISZZXZAVSA-N	n.a.	n.a.	n.a.	772.49	-5.075	4.2	6.298	8.0	2.0	122.66	19.0	3.0	InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27-,39-,40-,46+,47+,48-/m0/s1	AJKIHQWOELANGE-ISZZXZAVSA-N	CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C
NPC110416	3,9-Dimethoxy-5,8,13,13A-Tetrahydro-6H-Isoquino[3,2-A]Isoquinoline-2,10-Diol	3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol	CHEMBL595489	5290	327.15	-1.724	2.826	2.156	5.0	2.0	62.16	2.0	4.0	InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3	JKPISQIIWUONPB-UHFFFAOYSA-N	COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(OC)c(cc1)O
NPC110419	Licochalcone B	(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL2437372	5318999	286.08	-3.18	2.294	2.548	5.0	3.0	86.99	4.0	2.0	InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+	DRDRYGIIYOPBBZ-XBXARRHUSA-N	COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1O)O
NPC110420	S-4-Methoxydalbergione	2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione	CHEMBL255297	10400054	254.09	-4.137	1.528	2.372	3.0	0.0	43.37	3.0	2.0	InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1	RGSUZUQISVAJJF-LBPRGKRZSA-N	C=C[C@@H](c1ccccc1)C1=CC(=O)C(=CC1=O)OC
NPC11043	WKJQOTFJIQYADY-QPYQYMOUSA-N	n.a.	n.a.	21672657	428.4	-7.129	5.705	8.393	1.0	0.0	9.23	0.0	5.0	InChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1	WKJQOTFJIQYADY-QPYQYMOUSA-N	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
NPC110443	Scabrolide E	n.a.	CHEMBL519725	11187132	348.16	-1.813	0.228	1.56	6.0	1.0	89.9	1.0	3.0	InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15-,16+,17-,19-/m0/s1	OFFWLZVJUHOBDO-JORPYXKZSA-N	O=C1C[C@H](C/C=C/2\C(=O)O[C@H](C[C@]3(O[C@@H](C1)C(=O)C3)C)[C@H]2O)C(=C)C
NPC110446	MBPTXJNHCBXMBP-RZNTYIFUSA-N	n.a.	n.a.	57457805	318.22	-5.564	4.158	4.575	3.0	0.0	38.83	2.0	4.0	InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5-	MBPTXJNHCBXMBP-RZNTYIFUSA-N	CC1(C)CCCC2(C)C1CCC1(CO1)C2C/C=C\1/CCOC1=O
NPC110459	SWUWGVKRMOEGEN-BIIVOSGPSA-N	n.a.	n.a.	101921142	156.08	-0.38	-0.336	-0.237	3.0	2.0	49.69	0.0	2.0	InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2/t6-,7-,8+/m0/s1	SWUWGVKRMOEGEN-BIIVOSGPSA-N	C1=C[C@]2(CCO[C@H]2C[C@H]1O)O
NPC110467	DHYQZUBULNBFRY-APRVYDDCSA-N	n.a.	n.a.	n.a.	494.25	-3.465	1.016	2.286	9.0	1.0	128.73	12.0	2.0	InChI=1S/C26H38O9/c1-10-13(3)23(30)33-16(12-17(27)25(6,7)32-9)15(5)18-19(28)21(29)26(8)22(35-26)20(18)34-24(31)14(4)11-2/h10-11,16-20,22,27-28H,5,12H2,1-4,6-9H3/b13-10-,14-11-/t16-,17-,18-,19-,20+,22-,26+/m1/s1	DHYQZUBULNBFRY-APRVYDDCSA-N	C/C=C(/C)\C(=O)O[C@H](C[C@H](C(C)(C)OC)O)C(=C)[C@@H]1[C@H](C(=O)[C@@]2(C)[C@@H]([C@H]1OC(=O)/C(=C\C)/C)O2)O
NPC110473	LZJSBKQYABASHG-UHFFFAOYSA-N	n.a.	n.a.	5319945	440.37	-5.723	5.024	6.362	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3	LZJSBKQYABASHG-UHFFFAOYSA-N	CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)CO)C2(C)CCC1=O
NPC110481	ZUWHAGVBECTFRF-KTNHPNIZSA-N	n.a.	n.a.	10098958	546.21	-3.374	1.458	1.972	11.0	5.0	164.37	10.0	4.0	InChI=1S/C28H34O11/c1-16-20(29)21(30)23(32)28(37-16)36-15-19-25(39-26(34)18-12-6-3-7-13-18)22(31)24(33)27(38-19)35-14-8-11-17-9-4-2-5-10-17/h2-13,16,19-25,27-33H,14-15H2,1H3/b11-8+/t16-,19+,20-,21+,22+,23+,24+,25+,27+,28+/m0/s1	ZUWHAGVBECTFRF-KTNHPNIZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OC/C=C/c3ccccc3)O2)O)O)OC(=O)c2ccccc2)O1)O)O)O
NPC110487	RYPKMVJQIHUNPG-GFUWAVFVSA-N	n.a.	n.a.	5319697	437.22	-4.637	3.651	4.303	6.0	0.0	57.23	2.0	6.0	InChI=1S/C26H31NO5/c1-29-23-13-18-14-24(26(23)30-2)31-20-9-6-17(7-10-20)8-11-25(28)32-21-15-19-5-3-4-12-27(19)22(18)16-21/h6-7,9-10,13-14,19,21-22H,3-5,8,11-12,15-16H2,1-2H3/t19?,21-,22-/m0/s1	RYPKMVJQIHUNPG-GFUWAVFVSA-N	COc1cc2cc(c1OC)Oc1ccc(cc1)CCC(=O)O[C@H]1CC3CCCCN3[C@H]2C1
NPC110494	Buddlejasaponin Iv	n.a.	CHEMBL510087	153940	942.52	-4.231	1.971	1.529	18.0	11.0	287.14	9.0	9.0	InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48+/m1/s1	IRJDRINEGANBIK-ARKKLDSOSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC110496	12-Epi-O-Deacetyl-19-Deoxyscalarin	(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one	CHEMBL250263	10572244	386.28	-4.642	4.304	5.391	3.0	1.0	46.53	0.0	5.0	InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-28-21(15)27)25(18,5)20(26)13-19(23)24/h7,16-20,26H,6,8-14H2,1-5H3/t16-,17-,18-,19+,20+,23-,24-,25+/m0/s1	XJAQPGLKAWWKLX-JBPGZYRBSA-N	O=C1OC[C@H]2C1=CC[C@@H]1[C@]2(C)[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
NPC11050	FGIYMEBIKKBKCN-AZFNEDKCSA-N	n.a.	n.a.	21579919	1088.54	-3.284	0.743	0.884	23.0	12.0	352.13	11.0	10.0	InChI=1S/C52H88O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,25-47,53-65H,8,10-23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1	FGIYMEBIKKBKCN-AZFNEDKCSA-N	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)([C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@]12CO)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC110500	Dl-Tryptophan	2-amino-3-(1H-indol-3-yl)propanoic acid	CHEMBL484901	1148;4099458	204.09	-1.764	0.069	-1.234	4.0	4.0	79.11	3.0	2.0	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)	QIVBCDIJIAJPQS-UHFFFAOYSA-N	c1ccc2c(c1)c(CC(C(=O)O)N)c[nH]2
NPC110511	QMMFVYPAHWMCMS-WFGJKAKNSA-N	n.a.	n.a.	2724139	68.06	-1.975	0.897	1.733	0.0	0.0	0.0	2.0	0.0	InChI=1S/C2H6S/c1-3-2/h1-2H3/i1D3,2D3	QMMFVYPAHWMCMS-WFGJKAKNSA-N	C(SC([2H])([2H])[2H])([2H])([2H])[2H]
NPC110514	DKXUGBSIKPKTHC-NHCUHLMSSA-N	n.a.	n.a.	101558546	370.27	-5.147	3.296	5.145	5.0	1.0	72.83	19.0	0.0	InChI=1S/C21H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-20(24)16-21(26-19(3)23)17-25-18(2)22/h4,20-21,24H,1,5-17H2,2-3H3/t20-,21-/m1/s1	DKXUGBSIKPKTHC-NHCUHLMSSA-N	C=CCCCCCCCCCCC[C@H](C[C@H](COC(=O)C)OC(=O)C)O
NPC110516	AMOBKAMJSKCUFH-PHUPPTAPSA-N	n.a.	n.a.	20055664	304.24	-3.982	3.236	3.234	2.0	2.0	40.46	1.0	4.0	InChI=1S/C20H32O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h14-17,21-22H,1,4-12H2,2-3H3/t14-,15+,16-,17+,18-,19+,20+/m1/s1	AMOBKAMJSKCUFH-PHUPPTAPSA-N	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3O
NPC110528	XVNFRBRLEKVOLX-QBMLQINVSA-N	n.a.	n.a.	22213307	412.37	-7.18	7.052	7.782	1.0	0.0	17.07	5.0	4.0	InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-25H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25?,28-,29-/m1/s1	XVNFRBRLEKVOLX-QBMLQINVSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
NPC110530	DIBOBJSTTKLQQV-QLDOSHOCSA-N	n.a.	n.a.	130179	428.17	-2.356	-0.203	0.407	10.0	6.0	158.3	6.0	3.0	InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1	DIBOBJSTTKLQQV-QLDOSHOCSA-N	C=Cc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC110532	LJPRHQWBGLMFJJ-HXXBOFAMSA-N	n.a.	n.a.	n.a.	468.4	-6.968	5.786	8.66	2.0	0.0	26.3	6.0	4.0	InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22-,24-,25+,27-,28-,30+,31-,32+/m0/s1	LJPRHQWBGLMFJJ-HXXBOFAMSA-N	CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@@H]3CC[C@@]12C)OC(=O)C)C
NPC110533	D-Cysteine	(2S)-2-amino-3-sulfanylpropanoic acid	CHEMBL171281	92851;6419721	121.02	0.331	-1.132	-2.309	3.0	3.0	63.32	2.0	0.0	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1	XUJNEKJLAYXESH-UWTATZPHSA-N	N[C@@H](C(=O)O)CS
NPC110539	QQDWEMDBMCNRPU-UHFFFAOYSA-N	n.a.	n.a.	5318488	326.13	-3.918	1.553	2.166	6.0	2.0	86.71	1.0	4.0	InChI=1S/C18H18N2O4/c1-10-15(16(22)23)14(21)9-11-5-4-8-18(20(10)11)12-6-2-3-7-13(12)19-17(18)24/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,24)(H,22,23)	QQDWEMDBMCNRPU-UHFFFAOYSA-N	CC1=C(C(=O)CC2CCCC3(c4ccccc4N=C3O)N12)C(=O)O
NPC110549	RJWUMFHQJJBBOD-UHFFFAOYSA-N	n.a.	n.a.	15265	254.3	-7.222	5.052	9.004	0.0	0.0	0.0	14.0	0.0	InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3	RJWUMFHQJJBBOD-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(C)C
NPC110556	ILAQTUNYLVMXNW-SREVYHEPSA-N	n.a.	n.a.	5319810	311.22	-3.235	4.048	5.077	2.0	0.0	22.0	9.0	2.0	InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3/b7-6-	ILAQTUNYLVMXNW-SREVYHEPSA-N	CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C
NPC110557	FOHXFLPXBUAOJM-YUVUVMNHSA-N	n.a.	n.a.	10367864	480.09	-2.545	-0.218	0.205	13.0	9.0	230.74	4.0	4.0	InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21-/m1/s1	FOHXFLPXBUAOJM-YUVUVMNHSA-N	c1c(cc(c(c1O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
NPC11056	Licochalcone G	(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one	CHEMBL1644931	49856081	354.15	-3.956	3.645	4.393	5.0	3.0	86.99	6.0	2.0	InChI=1S/C21H22O5/c1-5-21(2,3)16-10-13(20(26-4)12-19(16)25)6-9-17(23)15-8-7-14(22)11-18(15)24/h5-12,22,24-25H,1H2,2-4H3/b9-6+	UYRRMZSSCNIGNC-RMKNXTFCSA-N	C=CC(c1cc(/C=C/C(=O)c2ccc(cc2O)O)c(cc1O)OC)(C)C
NPC110560	SDBGKPBIPDFPFL-IQZMWPTLSA-N	n.a.	n.a.	n.a.	536.31	-5.201	4.702	5.741	6.0	2.0	85.22	2.0	4.0	InChI=1S/C33H44O6/c1-7-20(2)31-23(5)14-15-33(39-31)19-27-18-26(38-33)13-12-22(4)30(35)21(3)10-8-9-11-25-17-29(34)24(6)16-28(25)32(36)37-27/h8-12,14-17,20-21,23,26-27,30-31,34-35H,7,13,18-19H2,1-6H3/b10-8+,11-9+,22-12+/t20-,21-,23-,26+,27-,30-,31+,33+/m0/s1	SDBGKPBIPDFPFL-IQZMWPTLSA-N	CC[C@H](C)[C@@H]1[C@@H](C)C=C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C/c4cc(c(C)cc4C(=O)O3)O)O)O2)O1
NPC110569	NAWYIUSETIIFQL-UZZABKSLSA-N	n.a.	n.a.	24827334	692.26	-4.16	3.131	4.809	10.0	3.0	156.66	11.0	7.0	InChI=1S/C41H40O10/c1-24-20-39-25(2)21-40(51-37(47)28-17-11-6-12-18-28)31(38(40,3)23-49-35(45)26-13-7-4-8-14-26)30(33(39)44)19-29(22-42)32(43)41(39,48)34(24)50-36(46)27-15-9-5-10-16-27/h4-20,25,30-32,34,42-43,48H,21-23H2,1-3H3/t25-,30+,31-,32-,34+,38+,39+,40+,41+/m1/s1	NAWYIUSETIIFQL-UZZABKSLSA-N	CC1=C[C@]23[C@H](C)C[C@@]4([C@H]([C@H](C=C(CO)[C@H]([C@@]3([C@H]1OC(=O)c1ccccc1)O)O)C2=O)[C@]4(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1
NPC110572	QKHJBWUGXMKHAK-CHWSQXEVSA-N	n.a.	n.a.	9818374	316.17	-3.592	4.05	4.029	4.0	3.0	69.92	6.0	2.0	InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13-/m1/s1	QKHJBWUGXMKHAK-CHWSQXEVSA-N	C[C@H](Cc1ccc(c(c1)O)O)[C@H](C)Cc1ccc(c(c1)OC)O
NPC110575	LBIMNJHMFABCIU-GVLSGGHMSA-N	n.a.	n.a.	n.a.	338.21	-1.97	0.956	1.138	5.0	4.0	97.99	4.0	3.0	InChI=1S/C19H30O5/c1-18(9-20)16-6-2-12-8-13(19(24,10-21)11-22)3-4-14(12)15(16)5-7-17(18)23/h2,9,13-17,21-24H,3-8,10-11H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1	LBIMNJHMFABCIU-GVLSGGHMSA-N	C[C@@]1(C=O)[C@H]2CC=C3C[C@@H](CC[C@H]3[C@@H]2CC[C@H]1O)C(CO)(CO)O
NPC110578	VBLBKKUAYMFOAG-HCZIRCDUSA-N	n.a.	n.a.	n.a.	299.21	-2.148	1.802	2.206	5.0	2.0	70.0	7.0	2.0	InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3/t11-,12+,13-,14-,16+/m0/s1	VBLBKKUAYMFOAG-HCZIRCDUSA-N	CC[C@H](C)[C@@]([C@@H](C)O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)O
NPC110580	GDYGAIKPBLFCKR-TWWHWWPASA-N	n.a.	n.a.	n.a.	314.06	-1.19	-0.443	-1.503	9.0	6.0	156.91	1.0	3.0	InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8+,10-,11+,12-/m0/s1	GDYGAIKPBLFCKR-TWWHWWPASA-N	c1c2c(c(c(c1O)O)O)[C@@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)OC2=O
NPC11059	RUNKBNVIYGVBMW-LBPRGKRZSA-N	n.a.	n.a.	442201	311.12	-3.366	2.69	3.138	5.0	1.0	51.16	0.0	5.0	InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1	RUNKBNVIYGVBMW-LBPRGKRZSA-N	CN1CCc2ccc(c3c2[C@@H]1Cc1cc2c(cc1O3)OCO2)O
NPC110602	Cyclolinopeptide G	(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone	CHEMBL3787164	10724885	1097.51	-3.585	1.21	3.088	19.0	8.0	296.39	16.0	6.0	InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,76?,77?/m0/s1	MGTCVHJATWUGDT-JVXUKOSASA-N	CC[C@H](C)[C@H]1C(=N[C@@H](CCS(=O)C)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCS(=O)C)C(=O)N2CCC[C@H]2C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](Cc2c[nH]c3ccccc23)C(=N1)O)O)O)O)O)O)O
NPC110609	Alkannin	5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione	CHEMBL28457	72521	288.1	-3.46	2.936	4.519	5.0	4.0	97.99	3.0	2.0	InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1	NEZONWMXZKDMKF-JTQLQIEISA-N	CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C
NPC110615	1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-Amino-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)Ethanone	1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone	CHEMBL2322569	101702	317.27	-4.018	4.445	4.631	2.0	2.0	43.09	1.0	4.0	InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1	POWBIOMTXFDIOP-SYBPFIFISA-N	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)[NH3+]
NPC110621	YQLBRAQABHCUCV-XLVAKVDESA-N	n.a.	n.a.	102019699	376.14	-0.822	-0.086	-0.453	10.0	6.0	166.14	4.0	3.0	InChI=1S/C16H24O10/c1-5-2-7(18)10-6(14(22)23)4-24-15(9(5)10)26-16-13(21)12(20)11(19)8(3-17)25-16/h4-5,7-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1	YQLBRAQABHCUCV-XLVAKVDESA-N	C[C@H]1C[C@@H]([C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O)O
NPC110628	NTYAVUNEPXGZQJ-RGRFCEFISA-M	n.a.	n.a.	n.a.	1194.6	-2.705	1.341	0.641	26.0	15.0	420.66	20.0	8.0	InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/p-1/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1	NTYAVUNEPXGZQJ-RGRFCEFISA-M	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)[O-])O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C
NPC110629	NLQWQLCUSBPPRU-CLQLWTEMSA-N	n.a.	n.a.	10843931	1181.52	-1.646	1.478	1.604	25.0	9.0	358.66	23.0	5.0	InChI=1S/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37-14-21-39(79-8)22-15-37/h12-15,18-22,26,28,31-32,34,40-43,45-49,65-67H,10-11,16-17,23-25,27,29-30H2,1-9H3,(H,58,71)(H,59,72)(H,60,68)(H,61,70)(H,62,69)(H,76,77,78)/t31-,32-,34+,40-,41-,42-,43-,45+,46+,47-,48-,49-/m0/s1	NLQWQLCUSBPPRU-CLQLWTEMSA-N	CC[C@H](C)[C@H]1C(=O)O[C@H](C)[C@@H](C(=N[C@@H](CCc2ccc(c(C)c2)O)C(=N[C@H]2CC[C@H](N([C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc3ccc(cc3)OC)C(=N1)O)C2=O)O)O)O)N=C([C@H](CCc1ccc(cc1)O)N=C([C@@H](COS(=O)(=O)O)OC)O)O
NPC110634	IIBLKIXLYUOCQN-KRZKCPRISA-N	n.a.	n.a.	102165353	1196.67	-4.999	3.323	4.259	22.0	5.0	273.74	19.0	9.0	InChI=1S/C62H100O22/c1-30(2)31(3)22-47(65)80-46-29-45-58(10)18-17-39(23-38(58)16-19-61(45,68)62(69)21-20-60(67,37(9)63)59(46,62)11)79-48-24-40(64)54(33(5)75-48)81-50-26-42(71-13)56(34(6)76-50)83-52-28-44(73-15)57(36(8)78-52)84-51-27-43(72-14)55(35(7)77-51)82-49-25-41(70-12)53(66)32(4)74-49/h16,22,30,32-36,39-46,48-57,64,66-69H,17-21,23-29H2,1-15H3/b31-22+/t32-,33+,34+,35+,36-,39-,40-,41+,42+,43-,44+,45+,46+,48-,49-,50-,51-,52-,53-,54+,55+,56+,57-,58-,59+,60+,61-,62+/m0/s1	IIBLKIXLYUOCQN-KRZKCPRISA-N	CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@]2(CC[C@@](C(=O)C)([C@@]12C)O)O)O)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@H]([C@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@H]([C@H](C)O1)O)OC)OC)OC)OC)O)/C
NPC110638	QNTZOBVSDAZRHK-FGZZBPHYSA-N	n.a.	n.a.	11021729	550.31	-3.957	3.145	3.283	9.0	5.0	141.98	4.0	6.0	InChI=1S/C16H25NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h8,11-15,18-19H,2-7,9H2,1H3/p+1/t11-,12-,13-,14+,15+,16-/m1/s1	QNTZOBVSDAZRHK-FGZZBPHYSA-N	CC1=C[C@@H]2[C@H]3CCC[NH+]4CCC[C@H]([C@@H]([C@H]2O)O)[C@@]34C1
NPC110639	5,7,8,3',4'-Pentamethoxyflavone	2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one	CHEMBL451707	632135	372.12	-4.756	2.922	3.046	7.0	0.0	76.36	6.0	3.0	InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3	UYCWETIUOAGWIL-UHFFFAOYSA-N	COc1ccc(cc1OC)c1cc(=O)c2c(cc(c(c2o1)OC)OC)OC
NPC110641	RHYBFKMFHLPQPH-UHFFFAOYSA-N	n.a.	n.a.	69217	192.09	-0.81	0.441	-0.303	4.0	2.0	54.26	0.0	3.0	InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)	RHYBFKMFHLPQPH-UHFFFAOYSA-N	CN1CC(=NC1=O)O
NPC110648	AODUPPDRCWXZLS-UHFFFAOYSA-N	n.a.	n.a.	44258049	418.13	-4.465	2.501	2.73	9.0	1.0	105.82	7.0	3.0	InChI=1S/C21H22O9/c1-24-12-7-10(8-13(25-2)16(12)22)18-21(29-6)17(23)15-11(30-18)9-14(26-3)19(27-4)20(15)28-5/h7-9,22H,1-6H3	AODUPPDRCWXZLS-UHFFFAOYSA-N	COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(c(c2OC)OC)OC)o1)OC
NPC110649	MFLORYHKYXIQMH-UHFFFAOYSA-N	n.a.	n.a.	627188	300.25	-6.913	5.475	6.552	1.0	0.0	9.23	2.0	3.0	InChI=1S/C21H32O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h12-14,19H,7-11H2,1-6H3	MFLORYHKYXIQMH-UHFFFAOYSA-N	CC(C)c1cc2CCC3C(C)(C)CCCC3(C)c2cc1OC
NPC110656	Saikosaponin-B3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL3794000	21637635	812.49	-4.244	2.585	2.463	14.0	9.0	228.22	8.0	7.0	InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1	GLQYFMRUYWFXGT-ZGFARVGISA-N	CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O
NPC110657	Garcihombronanes D	(2R,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid	CHEMBL469624	44559191	470.34	-3.551	3.943	5.536	4.0	2.0	74.6	6.0	4.0	InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h10-11,18-19,23-25,32H,8-9,12-17H2,1-7H3,(H,33,34)/t18-,19-,23-,24+,25+,28-,29-,30+/m1/s1	MSMIBGMKDUWCSX-HZAMRZAGSA-N	O=C(C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C[C@H](C(=O)O)C
NPC110661	QZOALWMSYRBZSA-JKFXPEACSA-N	n.a.	n.a.	11968816	354.15	-4.236	3.303	3.968	5.0	3.0	83.06	0.0	6.0	InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18?,19?,20-,21-,22?,23?,24?,25?,26?,27?,29?,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40?,41+,42+,43+,44+,45+/m0/s1	QZOALWMSYRBZSA-JKFXPEACSA-N	CC1CCC(C(C)C2CCC3C4CC(=O)C5CC(CC[C@]5(C)C4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)OC1O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC110673	FEPAFOYQTIEEIS-LONLNUGOSA-N	n.a.	n.a.	9982777	484.09	-2.174	-0.082	0.565	14.0	9.0	243.9	8.0	3.0	InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19+,20-/m1/s1	FEPAFOYQTIEEIS-LONLNUGOSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@](COC(=O)c2cc(c(c(c2)O)O)O)([C@@H](O)O1)O)O
NPC110676	VZYJGZZXVOHUMY-YWDIVLBZSA-N	n.a.	n.a.	n.a.	502.33	-3.603	3.117	3.122	6.0	4.0	115.06	3.0	5.0	InChI=1S/C30H46O6/c1-16(2)17-7-12-30(25(35)36)14-13-27(4)18(22(17)30)15-19(31)23-26(3)10-9-21(32)29(6,24(33)34)20(26)8-11-28(23,27)5/h17-23,31-32H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19+,20+,21+,22+,23-,26-,27+,28+,29-,30-/m0/s1	VZYJGZZXVOHUMY-YWDIVLBZSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](C[C@H]([C@H]4[C@@]5(C)CC[C@H]([C@](C)([C@@H]5CC[C@@]34C)C(=O)O)O)O)[C@@H]12)C(=O)O
NPC110686	SOUKTGNMIRUIQN-ZROIWOOFSA-N	n.a.	n.a.	6429039	238.19	-4.615	4.56	4.603	2.0	0.0	26.3	8.0	0.0	InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-	SOUKTGNMIRUIQN-ZROIWOOFSA-N	CC(=CCC/C(=C\COC(=O)CC(C)C)/C)C
NPC11069	AQFJNPAKSUOMPS-ZBWGPZDVSA-N	n.a.	n.a.	n.a.	364.26	-4.445	3.64	4.934	4.0	1.0	63.6	8.0	2.0	InChI=1S/C22H36O4/c1-15(13-20(24)25)10-12-22(5)16(2)8-9-18-19(22)7-6-11-21(18,4)14-26-17(3)23/h9,15-16,19H,6-8,10-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21+,22-/m1/s1	AQFJNPAKSUOMPS-ZBWGPZDVSA-N	C[C@H](CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCC[C@@]2(C)COC(=O)C)CC(=O)O
NPC110693	LVYIOIIDBKGTEP-WHKAJQBWSA-N	n.a.	n.a.	23659788	426.35	-5.866	5.646	5.901	2.0	1.0	37.3	5.0	4.0	InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h7,17-19,22-25,27,30H,8-16H2,1-6H3/b20-7-/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1	LVYIOIIDBKGTEP-WHKAJQBWSA-N	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=CC3=O)O)\C(C)C
NPC110699	(+/-)-1,4-O-Diferuloyl-Secoisolariciresionol	[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL447988	10439806	714.27	-4.409	4.603	5.658	12.0	4.0	170.44	19.0	4.0	InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1	MOFDLYLEJWQRHD-KYHQCPCQSA-N	COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O
NPC110700	Theasaponin E1	(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(Z)-but-2-enoyl]oxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid	CHEMBL465965	44566563	1216.55	-2.667	0.468	0.283	27.0	13.0	423.57	17.0	9.0	InChI=1S/C58H88O27/c1-9-10-34(66)81-46-47(78-24(2)62)58(23-61)26(17-53(46,3)4)25-11-12-31-54(5)15-14-33(55(6,22-60)30(54)13-16-56(31,7)57(25,8)18-32(58)65)80-52-45(85-50-40(72)38(70)37(69)29(19-59)79-50)42(41(73)43(83-52)48(74)75)82-51-44(36(68)28(64)21-77-51)84-49-39(71)35(67)27(63)20-76-49/h9-11,22,26-33,35-47,49-52,59,61,63-65,67-73H,12-21,23H2,1-8H3,(H,74,75)/b10-9-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1	ZYXKWKYFPFVOAL-WUXQPFAESA-N	C/C=C\C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CCC3[C@]4(C)CC[C@@H]([C@@]3(C)C=O)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)[C@@H]2CC1(C)C)C
NPC110701	MLTZHVBDDNOQNM-SUXXVOEXSA-N	n.a.	CHEMBL3622812	n.a.	406.15	-1.764	-0.378	-0.596	11.0	6.0	175.37	5.0	3.0	InChI=1S/C17H26O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9-,10+,11-,12+,13-,15+,16+,17-/m1/s1	MLTZHVBDDNOQNM-SUXXVOEXSA-N	C[C@@H]1C[C@H]([C@@]2(C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)O)O
NPC110703	PRAFKBSUIBLSSV-DUVCPVCPSA-N	n.a.	n.a.	15475404	426.17	-3.6	3.184	4.856	7.0	0.0	92.04	6.0	3.0	InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1	PRAFKBSUIBLSSV-DUVCPVCPSA-N	CC1(C)[C@@H]2C[C@@H](C3=C(CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)COC(=O)c3ccccc3)[C@@]2(C)CC[C@H]1OC(=O)c1ccc(cc1)N)O
NPC110704	Benzoyl Formic Acid	2-oxo-2-phenylacetic acid	CHEMBL950	11915	150.03	-0.585	0.627	0.965	3.0	1.0	54.37	2.0	1.0	InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)	FAQJJMHZNSSFSM-UHFFFAOYSA-N	O=C(c1ccccc1)C(=O)O
NPC110710	(2S)-2-Methyl-4-[(2R,8R,13R)-2,8,13-Trihydroxy-13-[(2R,5R)-5-[(1R)-1-Hydroxytridecyl]Oxolan-2-Yl]Tridecyl]-2H-Furan-5-One	(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one	CHEMBL67945	354398	596.47	-6.496	4.41	7.934	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1	XNODZYPOIPVPRF-CGWDHHCXSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O)O1)O
NPC110711	AOAFVSVYRSUDBN-UHFFFAOYSA-N	n.a.	n.a.	520159	284.27	-6.684	4.624	7.334	2.0	0.0	26.3	15.0	0.0	InChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3	AOAFVSVYRSUDBN-UHFFFAOYSA-N	CCC(C)CCCCCCCCCCCCC(=O)OC
NPC110729	KUKRLSJNTMLPPK-SCZZXKLOSA-N	n.a.	n.a.	20055133	136.13	-4.274	3.182	3.73	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m1/s1	KUKRLSJNTMLPPK-SCZZXKLOSA-N	CC1(C)[C@@H]2C=C[C@@]1(C)CC2
NPC110732	Heptadeca-8,10-Diene-4,6-Diyne-1,12-Diol	(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol	CHEMBL423178	11108083	260.18	-4.018	3.007	3.411	2.0	2.0	40.46	8.0	0.0	InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1	UYZBGAFJAALREV-WHLLTAFYSA-N	CCCCC[C@@H](/C=C/C=C/C#CC#CCCCO)O
NPC110740	YRFJMOGROZTYPC-LJISPDSOSA-N	n.a.	n.a.	124679690	238.19	-3.565	3.642	3.786	2.0	2.0	40.46	4.0	1.0	InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h6,8-9,12-14,16-17H,5,7,10H2,1-4H3/t12-,13+,14-,15+/m0/s1	YRFJMOGROZTYPC-LJISPDSOSA-N	CC(=CCC[C@H](C)[C@@H]1C=C[C@](C)([C@H](C1)O)O)C
NPC110758	BPLLXEHFWRSRLV-UHFFFAOYSA-N	n.a.	n.a.	101493019	286.23	-3.489	3.376	4.275	1.0	0.0	17.07	0.0	4.0	InChI=1S/C18H12O4/c1-8-7-22-18-12-4-3-10-9(2)13(19)6-5-11(10)15(12)17(21)16(20)14(8)18/h3-7,19H,1-2H3	BPLLXEHFWRSRLV-UHFFFAOYSA-N	Cc1coc2-c3ccc4c(C)c(ccc4c3C(=O)C(=O)c12)O
NPC110764	Hydroxytyrosol	4-(3-hydroxypropyl)benzene-1,2-diol	CHEMBL485747	11217464	168.08	-0.258	0.87	0.723	3.0	3.0	60.69	3.0	1.0	InChI=1S/C9H12O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,10-12H,1-2,5H2	DPTPQXXDBLPEOP-UHFFFAOYSA-N	OCCCc1ccc(c(c1)O)O
NPC110765	FPUXKXIZEIDQKW-ZJZLDMJOSA-N	n.a.	n.a.	6419993	408.14	-4.291	0.966	2.01	9.0	2.0	128.59	1.0	6.0	InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18?,19-,20?/m1/s1	FPUXKXIZEIDQKW-ZJZLDMJOSA-N	C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C63[C@H](C(=O)O[C@H]6OC4(C(=O)O5)[C@@]12O)O
NPC110780	Crotonkinin A	n.a.	CHEMBL399742	24763478	302.22	-4.405	3.999	4.108	2.0	1.0	37.3	0.0	4.0	InChI=1S/C20H30O2/c1-12-11-20-14(7-6-13(12)17(20)22)19(4)9-5-8-18(2,3)15(19)10-16(20)21/h13-15,17,22H,1,5-11H2,2-4H3/t13-,14-,15+,17+,19-,20-/m1/s1	FKUNRSJLNKRKMY-QAINLGQKSA-N	C=C1C[C@@]23[C@H](CC[C@H]1[C@@H]3O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
NPC110789	WRHGORWNJGOVQY-UHFFFAOYSA-N	n.a.	n.a.	15094	204.19	-5.541	4.456	5.06	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3	WRHGORWNJGOVQY-UHFFFAOYSA-N	CC(C)C1CCC(=C)C2CCC(=CC12)C
NPC110799	1Isopimara-8,15-Dien-3Beta-Ol	(2S,4aS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-ol	CHEMBL254635	10108199	288.25	-2.908	4.11	4.809	1.0	1.0	20.23	1.0	3.0	InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,16-17,21H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1	UPEXJUYHODZFMO-QGZVKYPTSA-N	C=C[C@@]1(C)CCC2=C(C1)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O
NPC1108	(3S,3'z,5'ar,6's,7'as)-3'-Butylidene-6'-Propylspiro[4,5-Dihydro-2-Benzofuran-3,7'-5,5A,6,7A-Tetrahydro-4H-Cyclobuta[G][2]Benzofuran]-1,1'-Dione	(3S,3'Z,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione	CHEMBL2047346	6442656	380.2	-5.444	5.338	6.222	4.0	1.0	59.67	4.0	5.0	InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1	TYSOMZQRYGBSKN-DRQJQJQISA-N	CCC/C=C\1/C2=C([C@@H]3[C@H](CC2)[C@H](CCC)[C@]23C3=C(C=CCC3)C(=O)O2)C(=O)O1
NPC110812	QBIDRAVBRAKKGR-KGGBIUIESA-N	n.a.	n.a.	158027	250.12	-1.948	1.685	2.262	4.0	2.0	70.67	0.0	3.0	InChI=1S/C14H18O4/c1-7-9(15)4-6-14(2)5-3-8-11(16)13(17)18-12(8)10(7)14/h7,10,12,16H,3-6H2,1-2H3/t7-,10-,12+,14+/m1/s1	QBIDRAVBRAKKGR-KGGBIUIESA-N	C[C@@H]1C(=O)CC[C@]2(C)CCC3=C(C(=O)O[C@@H]3[C@@H]12)O
NPC110821	CBVZKEVESCFLRS-UPLAUGARSA-N	n.a.	n.a.	5320183	420.14	-3.484	2.585	2.863	9.0	5.0	161.59	12.0	1.0	InChI=1S/C21H24O9/c1-30-21-19(28)13(9-5-4-8-12-16(25)26)18(27)17(20(21)29)14(22)10-6-2-3-7-11-15(23)24/h2-3,6-7,10-11,27-29H,4-5,8-9,12H2,1H3,(H,23,24)(H,25,26)/p-2/b3-2+,10-6+,11-7-	CBVZKEVESCFLRS-UPLAUGARSA-N	COc1c(c(CCCCCC(=O)[O-])c(c(C(=O)/C=C/C=C/C=C\C(=O)[O-])c1O)O)O
NPC110822	KKSYAZCUYVRKML-QDXNKOLPSA-N	n.a.	n.a.	3085296	406.15	-0.639	-0.528	-0.949	11.0	6.0	175.37	5.0	3.0	InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9?,10?,11-,12+,13-,15+,16+,17+/m1/s1	KKSYAZCUYVRKML-QDXNKOLPSA-N	C[C@@]1(C[C@H](C2C(=CO[C@H](C12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)O)O
NPC110823	CHOMRSQGIORTSD-CMWHQFSMSA-N	n.a.	n.a.	5318789	624.17	-3.888	0.106	0.634	16.0	9.0	258.43	7.0	5.0	InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-14(31)6-12(30)7-15(17)42-25(26)10-3-11(29)5-13(4-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27-,28-/m0/s1	CHOMRSQGIORTSD-CMWHQFSMSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2cc(cc(c2)OC)O)O)O)O)O)O)O1)O)O)O
NPC110838	GMPPKSLKMRADRM-IUODEOHRSA-N	n.a.	n.a.	101846310	290.08	-2.445	0.913	1.181	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15-/m1/s1	GMPPKSLKMRADRM-IUODEOHRSA-N	c1cc(cc2c1C[C@H]([C@@H](c1cc(c(c(c1)O)O)O)O2)O)O
NPC110855	KXTNVBQRLRYVCO-OGHRFRAUSA-N	n.a.	n.a.	21125413	602.36	-4.17	5.561	8.615	6.0	2.0	100.9	8.0	4.0	InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m1/s1	KXTNVBQRLRYVCO-OGHRFRAUSA-N	CC(=CC[C@@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)OC2=C(C(=O)c2ccc(c(c2)O)O)C(=O)[C@](CC=C(C)C)(C3=O)C1(C)C)C
NPC110865	PKVQZNFAWUGREW-UHFFFAOYSA-N	n.a.	n.a.	n.a.	1418.64	-2.466	0.534	0.429	32.0	16.0	494.88	21.0	10.0	InChI=1S/C17H11NO3/c1-21-17-12(19)8-9-6-7-18-15-13(9)14(17)10-4-2-3-5-11(10)16(15)20/h2-8,19H,1H3	PKVQZNFAWUGREW-UHFFFAOYSA-N	COc1c(cc2ccnc3c2c1-c1ccccc1C3=O)O
NPC110870	PWCQVMIYUGOTLG-UHFFFAOYSA-N	n.a.	n.a.	n.a.	572.26	-4.126	2.703	3.225	10.0	3.0	156.66	8.0	4.0	InChI=1S/C9H9NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-5,11-12H,1-2H2	PWCQVMIYUGOTLG-UHFFFAOYSA-N	C1CN=Cc2cc(c(cc12)O)O
NPC110875	Securinine	n.a.	CHEMBL303062	442872	217.11	-2.478	1.181	1.985	3.0	0.0	29.54	0.0	4.0	InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1	SWZMSZQQJRKFBP-WZRBSPASSA-N	C1CCN2[C@@H]3C=CC4=CC(=O)O[C@]4(C3)[C@H]2C1
NPC110879	XTODSGVDHGMKSN-JAAWGWRJSA-N	n.a.	n.a.	n.a.	386.19	-1.272	-0.142	-0.211	8.0	5.0	136.68	4.0	2.0	InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6-,11-,12+,14+,15-,16+,17-,19+/m0/s1	XTODSGVDHGMKSN-JAAWGWRJSA-N	CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC110882	Kuwanon J	(E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one	CHEMBL570475	45485201	678.25	-2.366	3.235	6.965	10.0	8.0	195.98	9.0	5.0	InChI=1S/C40H38O10/c1-20(2)4-9-27-34(46)16-23(17-35(27)47)39(49)37-29(26-10-8-25(42)19-36(26)48)14-21(3)15-30(37)38-32(44)13-11-28(40(38)50)31(43)12-6-22-5-7-24(41)18-33(22)45/h4-8,10-13,15-19,29-30,37,41-42,44-48,50H,9,14H2,1-3H3/b12-6+/t29-,30+,37-/m1/s1	BDUDECZOBBDZCJ-CQZGAYFHSA-N	CC(=CCc1c(cc(cc1O)C(=O)[C@@H]1[C@H](CC(=C[C@@H]1c1c(ccc(C(=O)/C=C/c2ccc(cc2O)O)c1O)O)C)c1ccc(cc1O)O)O)C
NPC110884	2-Heptanol	heptan-2-ol	CHEMBL449522	10976	116.12	-1.444	1.913	2.323	1.0	1.0	20.23	4.0	0.0	InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3	CETWDUZRCINIHU-UHFFFAOYSA-N	CCCCCC(O)C
NPC110885	NZUQQADVSXWVNW-UHFFFAOYSA-N	n.a.	n.a.	21228	104.07	-1.922	2.621	2.488	0.0	0.0	0.0	2.0	0.0	InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3	NZUQQADVSXWVNW-UHFFFAOYSA-N	CCSC(C)C
NPC11089	Perilloxin	2-[(2R)-5-methoxy-2,3-dihydrofuro[3,2-i][3]benzoxepin-2-yl]propan-2-ol	CHEMBL522898	10468570	274.12	-2.701	2.843	3.635	4.0	1.0	47.92	2.0	3.0	InChI=1S/C16H18O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-8,14,17H,9H2,1-3H3/t14-/m1/s1	SOTPZHKVANVGAN-CQSZACIVSA-N	CC(C)([C@H]1Cc2cc(c3C=COC=Cc3c2O1)OC)O
NPC110895	QANCZOOABLPKBN-UHFFFAOYSA-N	n.a.	n.a.	33601	270.29	-6.646	4.46	7.499	1.0	1.0	20.23	15.0	0.0	InChI=1S/C18H38O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18(19)16-6-4-2/h18-19H,3-17H2,1-2H3	QANCZOOABLPKBN-UHFFFAOYSA-N	CCCCCCCCCCCCCC(CCCC)O
NPC110897	7Alpha-Chloro-,Dihydrocinnamosmolide	[(4S,5S,5aS,9aS)-4-chloro-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate	CHEMBL274510	14563815	326.13	-4.218	3.678	4.255	4.0	1.0	59.67	2.0	3.0	InChI=1S/C17H23ClO4/c1-9(19)22-13-12(18)11-10(8-21-15(11)20)17(4)7-5-6-16(2,3)14(13)17/h12-14H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1	VSZWKJIFSQDWII-QDEZUTFSSA-N	CC(=O)O[C@@H]1[C@H](C2=C(COC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12)Cl
NPC110899	Syringic Acid	4-hydroxy-3,5-dimethoxybenzoic acid	CHEMBL1414	10742	198.05	-1.975	3.978	1.212	5.0	2.0	75.99	3.0	1.0	InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	COc1cc(cc(c1O)OC)C(=O)O
NPC110906	BCNBWICEIXAVQF-DLVIKRKZSA-N	n.a.	n.a.	5489470	594.16	-4.155	-0.076	0.06	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(32)21(36)25(42-26-22(37)20(35)18(33)15(8-28)40-26)27(38-9)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1	BCNBWICEIXAVQF-DLVIKRKZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC110911	2-Methylpentane	2-methylpentane	CHEMBL30909	7892	86.11	-3.581	3.972	3.669	0.0	0.0	0.0	2.0	0.0	InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3	AFABGHUZZDYHJO-UHFFFAOYSA-N	CCCC(C)C
NPC110923	Isomangiferolic Acid	n.a.	CHEMBL558710	14034468	456.36	-4.212	5.076	6.906	3.0	2.0	57.53	5.0	5.0	InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1	CYHOTEDWAOHQLA-AKGXXHIGSA-N	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C
NPC110939	WGIYIIVVCUJTAO-CJLUPAMMSA-N	n.a.	n.a.	n.a.	902.27	-2.591	-0.46	-0.518	24.0	14.0	387.27	11.0	7.0	InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3/t11-,12+,18-,19-,21-,22+,23-,24+,26+,27+,28+,29+,30-,31-,33-,35-,36+,37+,38+,39+/m0/s1	WGIYIIVVCUJTAO-CJLUPAMMSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](C)O2)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O)O1)O)O)O
NPC110942	JPUKWEQWGBDDQB-ZVIPYZFUSA-N	n.a.	n.a.	44258797	432.21	-4.678	2.606	3.532	7.0	0.0	87.5	5.0	5.0	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17?,18?,21+/m1/s1	JPUKWEQWGBDDQB-ZVIPYZFUSA-N	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1C(C([C@@H]([C@@H](CO)O1)O)O)O)O
NPC110956	BTGYSUHNSKOEKC-KDVPNKOHSA-N	n.a.	n.a.	n.a.	379.16	-0.138	-2.393	-2.992	12.0	9.0	207.92	6.0	2.0	InChI=1S/C14H25N3O9/c15-1-5(17-14-11(23)8(20)6(19)4-25-14)2-16-13-12(24)10(22)9(21)7(3-18)26-13/h5-14,16-24H,2-4H2/t5-,6-,7+,8-,9+,10-,11+,12+,13+,14+/m0/s1	BTGYSUHNSKOEKC-KDVPNKOHSA-N	C(#N)[C@@H](CN[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)N[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O
NPC110958	(-)-Hinokinin	(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one	CHEMBL180970	11002708	354.11	-5.59	3.531	3.702	6.0	0.0	63.22	4.0	5.0	InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1	DDWGQGZPYDSYEL-CABCVRRESA-N	O=C1OC[C@H]([C@@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
NPC110963	YLCJIWKKTUUEQE-YPKACTCFSA-N	n.a.	n.a.	n.a.	582.39	-2.85	3.852	4.885	6.0	3.0	65.97	1.0	8.0	InChI=1S/C37H50N4O2/c1-39-21-16-28-27-14-12-15-31(42)32(27)38-33(28)34(39)29-24-37(43)18-9-5-2-3-6-10-19-40-22-17-30(29)36(25-40)23-26-13-8-4-7-11-20-41(26)35(36)37/h2,5,8,12-15,24,26,30,34-35,38,42-43H,3-4,6-7,9-11,16-23,25H2,1H3/b5-2-,13-8-/t26-,30-,34+,35+,36-,37-/m0/s1	YLCJIWKKTUUEQE-YPKACTCFSA-N	CN1CCc2c3cccc(c3[nH]c2[C@H]1C1=C[C@]2(CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4C=CCCCCN4[C@@H]21)C3)O)O
NPC110966	HNGVOGUQLNOBKK-UELJFMSOSA-N	n.a.	n.a.	102154177	726.18	-1.642	-0.24	-1.214	21.0	12.0	347.02	11.0	5.0	InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b2-1+/t12-,14+,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1	HNGVOGUQLNOBKK-UELJFMSOSA-N	C(=C\N1c2cc(c(cc2C[C@@H]1C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O
NPC110969	Bavachinin	2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one	CHEMBL458053	44584224	336.14	-4.284	3.427	5.344	4.0	1.0	59.67	4.0	3.0	InChI=1S/C21H20O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-12,22H,5H2,1-3H3	BVTZAHKRSBADDO-UHFFFAOYSA-N	CC(=CCc1cc2c(=O)cc(c3ccc(cc3)O)oc2cc1OC)C
NPC110973	SYNMHBLAWSMSHJ-UHFFFAOYSA-N	n.a.	n.a.	5318369	328.09	-4.001	2.798	3.058	6.0	1.0	78.13	4.0	3.0	InChI=1S/C18H16O6/c1-21-10-7-11(19)17-12(20)9-16(24-15(17)8-10)18-13(22-2)5-4-6-14(18)23-3/h4-9,19H,1-3H3	SYNMHBLAWSMSHJ-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3c(cccc3OC)OC)oc2c1)O
NPC110989	Fastigiliin B	[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate	CHEMBL1213003	442241	362.17	-3.144	1.361	2.04	6.0	1.0	89.9	3.0	3.0	InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1	DLISCHVYLYGCNV-HJDABSCOSA-N	CC(=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C
NPC11099	LTEQMZWBSYACLV-UHFFFAOYSA-N	n.a.	n.a.	14109	162.14	-5.072	4.307	4.952	0.0	0.0	0.0	5.0	1.0	InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3	LTEQMZWBSYACLV-UHFFFAOYSA-N	CCCCCCc1ccccc1
NPC110990	QCTMYNGDIBTNSK-QEXRXOOOSA-N	n.a.	n.a.	118701087	883.49	-3.096	1.257	1.975	17.0	10.0	258.71	8.0	9.0	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25?,26?,27?,28-,29-,30?,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1	QCTMYNGDIBTNSK-QEXRXOOOSA-N	C[C@@H]1CC[C@@]2([C@@H](C)C3C(CC4[C@@H]5CC=C6C[C@H](CC[C@]6(C)C5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)NC1
NPC11100	ZPVLUTBGTWEMGV-VCDKRKBESA-N	n.a.	n.a.	102591096	234.09	-2.37	1.492	1.65	4.0	1.0	55.76	1.0	3.0	InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13-/m1/s1	ZPVLUTBGTWEMGV-VCDKRKBESA-N	c1ccc(cc1)[C@@H]1[C@H]([C@H]2C[C@H](CC(=O)O2)O1)O
NPC111005	CUCFNRCZJOPOQI-ODKKBYQLSA-N	n.a.	n.a.	102298136	362.17	-3.377	0.055	1.105	6.0	4.0	107.22	1.0	6.0	InChI=1S/C20H26O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h3,5,11,13-16,21,23-25H,1,4,6-9H2,2H3/t11-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1	CUCFNRCZJOPOQI-ODKKBYQLSA-N	C=C1[C@@H]2CC(=O)[C@H]3[C@@]45C=CC[C@@](C)(CO)[C@H]5[C@@H]([C@@]([C@]3(C2)[C@@H]1O)(O)OC4)O
NPC111015	(25R)-12Beta,16Beta,22Beta,26-Tetrahydroxycholest-4-En-3-One	(8R,9S,10R,12R,13S,14S,16S,17R)-17-[(2S,3S,6R)-3,7-dihydroxy-6-methylheptan-2-yl]-12,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one	CHEMBL2337720	71568709	448.32	-3.629	3.181	3.097	5.0	4.0	97.99	6.0	4.0	InChI=1S/C27H44O5/c1-15(14-28)5-8-22(30)16(2)25-23(31)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(32)27(21,25)4/h11,15-16,19-25,28,30-32H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22+,23+,24-,25+,26+,27-/m1/s1	HWRWJKSMHUEDGF-NXAZENBPSA-N	C[C@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H]([C@]12C)O)O)O)CO
NPC11102	HBNDOLPTCUJEGY-UHFFFAOYSA-N	n.a.	n.a.	n.a.	278.08	-2.624	1.063	3.477	6.0	6.0	121.38	2.0	2.0	InChI=1S/C14H14O6/c1-3-5-9(15)7-8(13(19)11(5)17)14(20)12(18)6(4-2)10(7)16/h15,17-19H,3-4H2,1-2H3	HBNDOLPTCUJEGY-UHFFFAOYSA-N	CCc1c(c2c(c(c1O)O)C(=O)C(=C(CC)C2=O)O)O
NPC111031	NWVKQZZOMOQIJL-UHFFFAOYSA-N	n.a.	n.a.	191996	1572.7	-2.849	0.77	0.997	35.0	18.0	544.57	22.0	12.0	InChI=1S/C9H12ClNO3/c1-13-8-6(10)3-5(4-12)7(11)9(8)14-2/h3,12H,4,11H2,1-2H3	NWVKQZZOMOQIJL-UHFFFAOYSA-N	COc1c(cc(CO)c(c1OC)N)Cl
NPC111032	KSTQGAKOIAOIMP-QTQMMCRUSA-N	n.a.	n.a.	n.a.	482.38	-6.254	5.519	6.764	3.0	0.0	43.37	2.0	5.0	InChI=1S/C52H84O21/c1-23-32(56)36(60)39(63)43(69-23)72-41-34(58)27(55)20-67-45(41)68-21-28-35(59)37(61)40(64)44(70-28)73-46(65)52-16-14-47(2,3)18-25(52)24-8-9-30-48(4)12-11-31(71-42-38(62)33(57)26(54)19-66-42)49(5,22-53)29(48)10-13-51(30,7)50(24,6)15-17-52/h8,23,25-45,53-64H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1	KSTQGAKOIAOIMP-QTQMMCRUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O)O)O
NPC111037	BVHBMPTTZTZCCL-ZWKOTPCHSA-N	n.a.	n.a.	102283771	316.13	-3.093	1.939	2.088	5.0	5.0	101.15	6.0	2.0	InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18+/m0/s1	BVHBMPTTZTZCCL-ZWKOTPCHSA-N	C=CCc1ccc(c(c1)c1cc(ccc1O)[C@H]([C@H](CO)O)O)O
NPC111038	NGKYAUZANWQMED-KLCIBOTLSA-N	n.a.	n.a.	101718869	1058.57	-3.552	2.732	2.814	21.0	12.0	333.67	11.0	9.0	InChI=1S/C53H86O21/c1-23-32(56)36(60)40(64)44(69-23)73-42-33(57)26(55)21-67-46(42)72-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-41(65)38(62)35(59)28(71-45)22-68-43-39(63)37(61)34(58)27(20-54)70-43/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,50-,51+,52+,53-/m0/s1	NGKYAUZANWQMED-KLCIBOTLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)C1(C)C)O)O)O)O)O
NPC111041	KUVUIGPRALFAIG-JFPLNERMSA-N	n.a.	n.a.	n.a.	859.71	-3.067	4.85	10.606	11.0	8.0	189.17	44.0	1.0	InChI=1S/C49H97NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(53)48(58)50-41(39-59-49-47(57)46(56)45(55)44(38-51)60-49)43(54)37-40(52)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-47,49,51-57H,3-39H2,1-2H3,(H,50,58)/t40-,41-,42-,43-,44-,45-,46+,47-,49-/m1/s1	KUVUIGPRALFAIG-JFPLNERMSA-N	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](C[C@@H](CCCCCCCCCCCCCC)O)O)O)O
NPC11105	WNMNOTRKSZQFML-AZCSNNFNSA-N	n.a.	n.a.	n.a.	598.31	-4.559	3.648	4.759	9.0	1.0	132.64	12.0	6.0	InChI=1S/C34H46O9/c1-20(35)41-30-29(21-10-13-27(38)40-19-21)33(3)17-15-24-25(34(33)31(30)43-34)12-11-22-18-23(14-16-32(22,24)2)42-28(39)9-7-5-4-6-8-26(36)37/h10,13,19,22-25,29-31H,4-9,11-12,14-18H2,1-3H3,(H,36,37)/t22-,23-,24+,25+,29+,30-,31-,32-,33-,34-/m1/s1	WNMNOTRKSZQFML-AZCSNNFNSA-N	CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@H](CC[C@@H]4C[C@@H](CC[C@@]34C)OC(=O)CCCCCCC(=O)O)[C@]32[C@@H]1O3
NPC111057	FHJCIEPIVAMXRP-VIPLBEGVSA-N	n.a.	n.a.	n.a.	428.2	-2.022	0.74	0.095	9.0	5.0	145.91	3.0	4.0	InChI=1S/C21H32O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13-,14+,15-,16+,17-,18-,19-,21-/m1/s1	FHJCIEPIVAMXRP-VIPLBEGVSA-N	C=C1C[C@@H]([C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@H](C[C@@H]12)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)O)O
NPC11107	CUMXMFWUFRFNQK-OWNZSMNJSA-N	n.a.	n.a.	n.a.	360.27	-4.494	3.906	3.961	3.0	0.0	35.53	0.0	5.0	InChI=1S/C23H36O3/c1-19(2)16-8-11-22-12-15(23(13-22)14-25-20(3,4)26-23)6-7-17(22)21(16,5)10-9-18(19)24/h15-17H,6-14H2,1-5H3/t15-,16-,17+,21-,22+,23-/m0/s1	CUMXMFWUFRFNQK-OWNZSMNJSA-N	CC1(C)[C@@H]2CC[C@@]34C[C@H](CC[C@@H]4[C@@]2(C)CCC1=O)[C@]1(C3)COC(C)(C)O1
NPC111076	GYEKCJGRICQYHS-PGYIIFTFSA-N	n.a.	n.a.	n.a.	754.49	-3.727	3.703	3.211	12.0	8.0	198.76	10.0	6.0	InChI=1S/C41H70O12/c1-21(2)24(42)12-18-41(8,53-36-34(49)32(47)31(46)26(52-36)20-51-35-33(48)30(45)25(43)19-50-35)23-11-16-39(6)22(23)9-10-28-38(5)15-14-29(44)37(3,4)27(38)13-17-40(28,39)7/h22-36,42-49H,1,9-20H2,2-8H3/t22-,23+,24-,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+,38+,39-,40-,41+/m1/s1	GYEKCJGRICQYHS-PGYIIFTFSA-N	C=C(C)[C@@H](CC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O
NPC111077	MDBRPWOYUFAZSN-SOUCHZLYSA-N	n.a.	n.a.	102586046	344.16	-3.694	1.934	2.1	5.0	1.0	64.99	6.0	3.0	InChI=1S/C20H24O5/c1-5-8-20-10-13(12-6-7-14(23-2)15(9-12)24-3)17(19(20)22)18(21)16(11-20)25-4/h5-7,9,11,13,17,19,22H,1,8,10H2,2-4H3/t13-,17-,19-,20+/m0/s1	MDBRPWOYUFAZSN-SOUCHZLYSA-N	C=CC[C@@]12C[C@@H](c3ccc(c(c3)OC)OC)[C@@H](C(=O)C(=C1)OC)[C@@H]2O
NPC111084	PUGSEMPSWVKNDX-RXAKBCPYSA-N	n.a.	n.a.	11567658	406.19	-3.414	1.539	2.223	6.0	0.0	59.08	1.0	8.0	InChI=1S/C24H26N2O4/c27-21-8-13-7-16(18-12-23(13,29-21)19-3-2-6-26(18)19)15-9-14-11-24(17(15)10-22(28)30-24)20-4-1-5-25(14)20/h8-10,14,16,18-20H,1-7,11-12H2/t14-,16+,18+,19-,20-,23+,24+/m1/s1	PUGSEMPSWVKNDX-RXAKBCPYSA-N	C1C[C@@H]2[C@]34C[C@@H](C=C([C@@H]5CC6=CC(=O)O[C@]76C[C@@H]5N5CCC[C@H]75)C3=CC(=O)O4)N2C1
NPC111088	Naproxen	(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid	CHEMBL154	156391	230.09	-3.851	3.372	3.265	3.0	1.0	46.53	3.0	2.0	InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1	CMWTZPSULFXXJA-VIFPVBQESA-N	C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O
NPC111089	SEVJYMQXYBHPLE-ORCPWHRNSA-N	n.a.	n.a.	24827937	710.21	-2.23	0.091	0.412	18.0	9.0	280.82	14.0	4.0	InChI=1S/C32H38O18/c1-44-18-10-14(3-6-16(18)34)4-7-22(36)49-30-28(42)25(39)20(12-33)47-32(30)46-13-21-26(40)27(41)29(43)31(48-21)50-23(37)8-5-15-9-17(35)24(38)19(11-15)45-2/h3-11,20-21,25-35,38-43H,12-13H2,1-2H3/b7-4+,8-5+/t20-,21-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1	SEVJYMQXYBHPLE-ORCPWHRNSA-N	COc1cc(ccc1O)/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C=C/c1cc(c(c(c1)OC)O)O)O)O)O)O)O
NPC111091	MNROHYHANPHBJO-NNUSOKIPSA-N	n.a.	n.a.	n.a.	399.31	-4.674	3.251	4.473	3.0	1.0	40.54	2.0	5.0	InChI=1S/C27H42O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-10,18-19,21,23-25,28H,6,11-17H2,1-5H3/b8-7+/t18-,19+,21+,23-,24-,25-,26+,27-/m1/s1	MNROHYHANPHBJO-NNUSOKIPSA-N	CC[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O
NPC111092	XYROMBJGVNWNER-UHFFFAOYSA-N	n.a.	n.a.	n.a.	250.05	-2.45	0.54	1.861	6.0	6.0	121.38	1.0	2.0	InChI=1S/C12H10O6/c1-2-4-8(14)5-3-6(13)10(16)12(18)7(5)11(17)9(4)15/h3,13,15-16,18H,2H2,1H3	XYROMBJGVNWNER-UHFFFAOYSA-N	CCC1=C(C(=O)c2c(cc(c(c2O)O)O)C1=O)O
NPC111101	UYALDZZEAZIEME-GBPKPTSISA-N	n.a.	n.a.	44259071	1202.75	-1.47	-1.328	-4.41	29.0	23.0	518.58	32.0	2.0	InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-25(41)32(30(49-31(19)23)17-7-9-18(45-5)10-8-17)50-35-28(44)33(29(15(3)46-35)47-16(4)37)51-34-27(43)26(42)24(40)22(13-36)48-34/h6-10,12,15,22,24,26-29,33-36,38-40,42-44H,11,13H2,1-5H3/t15?,22?,24-,26+,27?,28+,29+,33?,34+,35+/m1/s1	UYALDZZEAZIEME-GBPKPTSISA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@H](C([C@H](C(C)O1)OC(=O)C)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)O)O)C
NPC111108	Calamusin H	(1S,2R,4R)-2,5-dimethyl-8-propan-2-yl-3,4-dihydro-1H-naphthalene-1,2,4-triol	CHEMBL2063124	60156150	250.16	-3.089	1.704	1.78	3.0	3.0	60.69	1.0	2.0	InChI=1S/C15H22O3/c1-8(2)10-6-5-9(3)12-11(16)7-15(4,18)14(17)13(10)12/h5-6,8,11,14,16-18H,7H2,1-4H3/t11-,14+,15-/m1/s1	CFKUXGMWJIWBHI-BYCMXARLSA-N	CC(C)c1ccc(C)c2[C@@H](C[C@](C)([C@H](c12)O)O)O
NPC111110	3Beta,24-Dihydroxyolean-12-En-27-Oic Acid	(4aR,6aR,6aR,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid	CHEMBL552055	44236364	472.36	-4.028	4.223	4.903	4.0	3.0	77.76	2.0	5.0	InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1	HQGWITLOHQUPBL-LMZUXBMISA-N	OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C
NPC111112	Robustaflavone	6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL63677	5281694	538.09	-4.004	2.301	6.077	10.0	6.0	181.8	3.0	6.0	InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H	BORWSEZUWHQTOK-UHFFFAOYSA-N	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O
NPC111114	(4S,5S)-5-[(1R,2R)-2-Hydroxy-2-Methyl-5-Oxocyclopent-3-En-1-Yl]-3-Methylidene-4-(3-Oxobutyl)Oxolan-2-One	(4S,5S)-5-[(1R,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one	CHEMBL467620	13918470	278.12	-2.571	0.366	0.668	5.0	1.0	80.67	4.0	2.0	InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12+,13-,15+/m0/s1	RTOGTHJTQOMSQZ-QMPIGLIWSA-N	CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@H]1C(=O)C=C[C@@]1(C)O
NPC111119	YFJGKPLRMWQNGT-XGXDMWQASA-N	n.a.	n.a.	n.a.	535.17	-1.96	-0.328	-0.662	13.0	9.0	218.63	5.0	5.0	InChI=1S/C15H22O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h5,12-13,16-17H,1,3-4,6-9H2,2H3/b11-5-/t12-,13-,15+/m1/s1	YFJGKPLRMWQNGT-XGXDMWQASA-N	C=C1CC/C=C(/CO)\C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO
NPC111125	ODGGLAWTFMFKDG-YOJNQVQTSA-N	n.a.	n.a.	n.a.	444.1	-4.016	1.135	1.347	9.0	3.0	127.61	1.0	6.0	InChI=1S/C18H24N2O7S2/c1-8-14(2,3)10(22)16(27-8)5-9-15(26,11(16)23)6-17-12(24)19(4)18(7-21,29-28-17)13(25)20(9)17/h8-9,11,21,23,26H,5-7H2,1-4H3/t8-,9+,11-,15-,16-,17+,18+/m0/s1	ODGGLAWTFMFKDG-YOJNQVQTSA-N	C[C@H]1C(C)(C)C(=O)[C@]2(C[C@@H]3[C@@](C[C@@]45C(=O)N(C)[C@@](CO)(C(=O)N34)SS5)([C@@H]2O)O)O1
NPC111131	NTYJJOPFIAHURM-UHFFFAOYSA-O	n.a.	n.a.	25201573	111.08	0.981	-1.508	-1.188	3.0	3.0	54.7	2.0	1.0	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1	NTYJJOPFIAHURM-UHFFFAOYSA-O	C(C[NH3+])c1cnc[nH]1
NPC111132	Histamine	2-(1H-imidazol-5-yl)ethanamine	CHEMBL90	774	111.08	0.981	-1.508	-1.188	3.0	3.0	54.7	2.0	1.0	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)	NTYJJOPFIAHURM-UHFFFAOYSA-N	NCCc1cnc[nH]1
NPC111134	Vitisin A	n.a.	CHEMBL507409	16131430	906.27	-2.902	3.956	8.212	12.0	10.0	220.76	7.0	11.0	InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1	XAXVWWYPKOGXSY-DBHYGPPCSA-N	C(=C\c1cc(cc2c1[C@H](c1cc(cc(c1)O)O)[C@@H](c1ccc(cc1)O)O2)O)/c1ccc(c(c1)[C@H]1c2cc(cc3c2[C@H](c2cc(cc(c2[C@@H]1c1ccc(cc1)O)O)O)[C@@H](c1ccc(cc1)O)O3)O)O
NPC111138	JRHWHSJDIILJAT-UHFFFAOYSA-N	n.a.	n.a.	98009	118.06	0.112	-0.846	0.197	3.0	2.0	57.53	3.0	0.0	InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)	JRHWHSJDIILJAT-UHFFFAOYSA-N	CCCC(C(=O)O)O
NPC111162	2'-Hydroxystemofoline	n.a.	CHEMBL491987	44575725	403.2	-4.454	2.789	3.271	7.0	2.0	84.53	5.0	6.0	InChI=1S/C22H29NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10-,12-,13-,14-,15-,16+,21-,22+/m0/s1	WXCVDEUJZBRYIT-DOKLQMRDSA-N	CC[C@@H](C[C@]12[C@@H]3CCN2[C@H]2C[C@@H]1O[C@@]13[C@@H]2[C@H](C)/C(=C/2\C(=C(C)C(=O)O2)OC)/O1)O
NPC111175	SMOBXNQIPGOTNB-UHFFFAOYSA-N	n.a.	n.a.	5316930	294.06	-6.466	4.729	6.175	1.0	1.0	20.23	1.0	2.0	InChI=1S/C34H26O6/c35-26-17-18-30-33(29(38)19-23(39-30)13-11-21-7-3-1-4-8-21)31(26)25-15-16-27(36)34-32(25)28(37)20-24(40-34)14-12-22-9-5-2-6-10-22/h1-10,15-20,35-36H,11-14H2	SMOBXNQIPGOTNB-UHFFFAOYSA-N	c1ccc(cc1)CCc1cc(=O)c2c(ccc(c2c2ccc(c3c2c(=O)cc(CCc2ccccc2)o3)O)O)o1
NPC111182	POZDZAFHYWTJCO-GHHVHKICSA-N	n.a.	n.a.	n.a.	462.12	-2.745	0.634	1.431	11.0	6.0	179.28	5.0	4.0	InChI=1S/C22H22O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16+,18+,20-,22+/m1/s1	POZDZAFHYWTJCO-GHHVHKICSA-N	COc1cc2c(c(c1)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)c(=O)c(c(c1ccc(cc1)O)o2)O
NPC111188	DLYOKZZUSFCIKC-WZLAJBPLSA-N	n.a.	n.a.	21575881	644.21	-3.117	1.125	1.175	14.0	6.0	210.9	3.0	6.0	InChI=1S/C32H36O14/c1-2-19-20-12-26(36)41-10-9-16-3-8-22(34)24(11-16)44-18-6-4-17(5-7-18)23(35)15-42-30(40)21(20)14-43-31(19)46-32-29(39)28(38)27(37)25(13-33)45-32/h2-8,11,14,20,23,25,27-29,31-35,37-39H,9-10,12-13,15H2,1H3/b19-2+/t20-,23?,25+,27+,28-,29+,31-,32-/m0/s1	DLYOKZZUSFCIKC-WZLAJBPLSA-N	C/C=C/1\[C@@H]2CC(=O)OCCc3ccc(c(c3)Oc3ccc(cc3)C(COC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC11119	IFYOHQQBIKDHFT-ASZXTAQUSA-O	n.a.	n.a.	443917	579.17	-3.063	0.363	0.66	14.0	9.0	230.29	6.0	5.0	InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1	IFYOHQQBIKDHFT-ASZXTAQUSA-O	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4c(cc(cc4[o+]c3c3ccc(cc3)O)O)O)O2)O)O)O)O1)O)O)O
NPC111200	OUYCCOBIJYUMAK-UHFFFAOYSA-N	n.a.	n.a.	79545	214.19	-5.258	4.132	5.109	2.0	0.0	26.3	11.0	0.0	InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3	OUYCCOBIJYUMAK-UHFFFAOYSA-N	CCCCCCCCOC(=O)CCCC
NPC111201	2,6-Diacetyl-7,9-Dihydroxy-8,9B-Dimethyldibenzofuran-1,3-Dione	2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione	CHEMBL1375951	5646	344.09	-2.934	0.704	2.331	7.0	2.0	117.97	2.0	3.0	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3	CUCUKLJLRRAKFN-UHFFFAOYSA-N	CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
NPC111212	DYNISIGUMYFVJW-HROONELDSA-N	n.a.	n.a.	n.a.	542.24	-2.054	1.597	1.178	12.0	5.0	181.44	3.0	4.0	InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17-,19+,20+/m0/s1	DYNISIGUMYFVJW-HROONELDSA-N	CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2C[C@@H]1O
NPC111216	RAYDSAOBFLQKKD-QJVMROPUSA-N	n.a.	n.a.	6325741	184.15	-3.168	3.0	3.664	2.0	0.0	26.3	8.0	0.0	InChI=1S/C29H42O9/c1-28-7-5-16(37-27-26(35)25(34)24(33)21(12-30)38-27)10-15(28)3-4-17-18(28)6-8-29(2)19(11-20(31)23(17)29)14-9-22(32)36-13-14/h9,11,15-18,20-21,23-27,30-31,33-35H,3-8,10,12-13H2,1-2H3/t15-,16+,17-,18?,20-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1	RAYDSAOBFLQKKD-QJVMROPUSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1C2CC[C@]2(C)C(=C[C@H]([C@H]12)O)C1=CC(=O)OC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC111225	(E)-3-(1,3-Benzodioxol-5-Yl)Prop-2-Enal	(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal	CHEMBL2299415	5374493	176.05	-3.022	1.915	1.558	3.0	0.0	35.53	2.0	2.0	InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+	HZUFMSJUNLSDSZ-OWOJBTEDSA-N	C(=C\c1ccc2c(c1)OCO2)/C=O
NPC111234	(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-Trimethyl-17-((R)-6-Methyl-5-Methyleneheptan-2-Yl)Hexadecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol	(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL2322192	71718619	414.39	-6.626	6.729	7.867	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1	BTBRBCIRTOKWDH-CNDFOAKRSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC111242	BLAKLJDVFMLDKM-NNSWDRINSA-N	n.a.	n.a.	n.a.	154.1	-1.235	1.233	1.197	2.0	0.0	26.3	0.0	2.0	InChI=1S/C15H18O8/c16-8-4-1-7(2-5-8)3-6-9(17)23-15-13(21)11(19)10(18)12(20)14(15)22/h1-6,10-16,18-22H/b6-3-/t10-,11-,12-,13+,14-,15-/m1/s1	BLAKLJDVFMLDKM-NNSWDRINSA-N	c1cc(ccc1/C=C\C(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H]([C@H]1O)O)O)O)O)O
NPC111247	7R,8R-4,9,9'-Trihydroxy-3,3'-Dimethoxy-8-O-4'-Neolignan	(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol	CHEMBL1760591	13893598	378.17	-2.533	1.527	1.008	7.0	4.0	108.61	10.0	2.0	InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1	DBIKJXXBCAHHMC-WOJBJXKFSA-N	COc1cc(ccc1O)[C@H]([C@@H](CO)Oc1ccc(CCCO)cc1OC)O
NPC111249	KOMUHHCFAXYRPO-DGHBBABESA-N	n.a.	n.a.	442611	462.12	-3.367	0.04	1.064	11.0	7.0	190.28	4.0	4.0	InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1	KOMUHHCFAXYRPO-DGHBBABESA-N	COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2O)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)o1
NPC111255	IQHIEHIKNWLKFB-GEIWXXOPSA-N	n.a.	n.a.	44567214	782.06	-6.305	-0.219	0.073	22.0	12.0	382.08	0.0	8.0	InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25+,26+,27+,34?/m0/s1	IQHIEHIKNWLKFB-GEIWXXOPSA-N	c1c2c(-c3c4c5c6c(c(-c7c(cc(c(c7O)O)O)C(=O)O[C@@H]7[C@H](COC2=O)OC([C@@H]([C@H]7O)O)O)c(c(c6oc4=O)O)O)c(=O)oc5c(c3O)O)c(c(c1O)O)O
NPC111275	Indole-3-Acetic Acid	2-(1H-indol-3-yl)acetic acid	CHEMBL82411	802	175.06	-2.107	1.832	1.762	3.0	2.0	53.09	2.0	2.0	InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)	SEOVTRFCIGRIMH-UHFFFAOYSA-N	c1ccc2c(c1)c(CC(=O)O)c[nH]2
NPC11128	KIRBPGMHGPWCPX-ZKXXPUDCSA-O	n.a.	n.a.	102051216	951.23	-4.249	2.161	5.061	20.0	11.0	317.76	12.0	9.0	InChI=1S/C49H42O20/c1-62-35-12-22(13-36(63-2)41(35)58)46-48(69-49-44(61)43(60)42(59)37(67-49)19-64-38(57)10-5-20-3-7-23(50)8-4-20)26-17-34(65-32-14-24(51)15-33(66-46)39(26)32)40-30(55)18-28(53)25-16-31(56)45(68-47(25)40)21-6-9-27(52)29(54)11-21/h3-15,17-18,31,37,42-45,49,56,59-61H,16,19H2,1-2H3,(H6-,50,51,52,53,54,55,57,58)/p+1/t31-,37-,42-,43+,44-,45-,49+/m1/s1	KIRBPGMHGPWCPX-ZKXXPUDCSA-O	COc1cc(cc(c1O)OC)C1=C(c2cc(c3c(cc(c4C[C@H]([C@@H](c5ccc(c(c5)O)O)Oc34)O)O)O)[o+]c3cc(cc(c23)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C=Cc2ccc(cc2)O)O1)O)O)O
NPC111289	YRPMZHRSQIFCLR-VRDGARFASA-N	n.a.	n.a.	n.a.	344.2	-5.257	3.834	4.601	4.0	1.0	63.6	2.0	3.0	InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1	YRPMZHRSQIFCLR-VRDGARFASA-N	CC(C)[C@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC111292	Vernodalol	[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate	CHEMBL1172876	442318	392.15	-2.491	0.854	0.628	8.0	2.0	119.36	8.0	2.0	InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1	FZALQGCQQJLGKE-BBNZOYGDSA-N	COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C[C@]2([C@@H]([C@H]1O)C(=C)C(=O)OC2)C=C
NPC111295	QDEHKEFWCRAFDN-HOWWATCWSA-N	n.a.	n.a.	11614520	680.2	-3.677	3.429	6.53	9.0	8.0	171.07	4.0	9.0	InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42-/m1/s1	QDEHKEFWCRAFDN-HOWWATCWSA-N	c1cc(ccc1[C@@H]1[C@@H](c2cc(cc(c2)O)O)[C@@H]2[C@@H](c3ccc(cc3)O)c3c(cc(cc3O)O)[C@H]3c4c(cc(c1c24)O)O[C@@H]3c1ccc(cc1)O)O
NPC111296	DAWAFKBGVLXVTN-UHFFFAOYSA-N	n.a.	n.a.	5316064	487.3	-4.294	4.303	3.929	8.0	3.0	113.6	8.0	2.0	InChI=1S/C27H41N3O5/c1-6-7-11-18(4)14-22-27(34)35-23(17(2)3)16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)	DAWAFKBGVLXVTN-UHFFFAOYSA-N	CCCCC(C)CC1C(=O)OC(CC(=NC(Cc2ccccc2)C(=NC(C)C(=N1)O)O)O)C(C)C
NPC111297	POCUKQUBQBYJJX-UHFFFAOYSA-N	n.a.	n.a.	42642928	320.14	-3.402	3.863	4.302	3.0	3.0	60.69	5.0	3.0	InChI=1S/C21H20O3/c22-18-10-7-16(8-11-18)12-20-17(13-19(23)14-21(20)24)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-11,13-14,22-24H,6,9,12H2	POCUKQUBQBYJJX-UHFFFAOYSA-N	c1ccc(cc1)CCc1cc(cc(c1Cc1ccc(cc1)O)O)O
NPC111298	YZMCEIPMEWQHNJ-MRAULBJFSA-N	n.a.	n.a.	n.a.	346.18	-3.564	2.19	2.785	5.0	1.0	76.74	3.0	3.0	InChI=1S/C20H26O5/c1-10(2)8-14(22)25-19-15-11(3)9-24-18(15)17(23)16-13(21)7-6-12(4)20(16,19)5/h8-9,12,16-17,19,23H,6-7H2,1-5H3/t12-,16+,17+,19+,20+/m0/s1	YZMCEIPMEWQHNJ-MRAULBJFSA-N	CC(=CC(=O)O[C@@H]1c2c(C)coc2[C@@H]([C@H]2C(=O)CC[C@H](C)[C@@]12C)O)C
NPC11130	Cassipourol	(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-en-1-ol	CHEMBL482226	11500301	294.29	-5.909	5.341	6.847	1.0	1.0	20.23	8.0	1.0	InChI=1S/C20H38O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h13,16,18-19,21H,6-12,14-15H2,1-5H3/b17-13+/t16?,18-,19-/m0/s1	UDNYCQANCWSNDB-MBNCDAFSSA-N	OC/C=C(/CCCC(CC[C@H]1[C@@H](C)CCCC1(C)C)C)\C
NPC111318	VAAALYZSWYRNHB-UHFFFAOYSA-N	n.a.	n.a.	14189418	381.12	-5.896	3.307	3.548	7.0	1.0	77.46	5.0	4.0	InChI=1S/C21H19NO6/c1-22(10-23)21-13(15-8-17(25-2)18(26-3)9-16(15)24)5-4-12-6-19-20(7-14(12)21)28-11-27-19/h4-10,24H,11H2,1-3H3	VAAALYZSWYRNHB-UHFFFAOYSA-N	CN(C=O)c1c(ccc2cc3c(cc12)OCO3)c1cc(c(cc1O)OC)OC
NPC111320	IJBTXFFPFVNDAG-FZXWVIKQSA-N	n.a.	n.a.	24800365	282.18	-3.234	0.894	2.21	4.0	3.0	77.76	10.0	0.0	InChI=1S/C16H26O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h7,10,14-15,17-18H,2-6,8-9,11H2,1H3,(H,19,20)/b10-7-/t14-,15+/m1/s1	IJBTXFFPFVNDAG-FZXWVIKQSA-N	CCCC[C@H](C#C[C@H](/C=C\CCCCCC(=O)O)O)O
NPC111323	Cucurbitacin I	(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione	CHEMBL387737	5281321	514.29	-4.395	2.344	2.142	7.0	3.0	128.97	4.0	4.0	InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1	NISPVUDLMHQFRQ-MKIKIEMVSA-N	CC(C)(/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(C(=O)C4(C)C)O)[C@]3(C)C(=O)C[C@]12C)O)O)O
NPC111326	NISPVUDLMHQFRQ-MKIKIEMVSA-M	n.a.	n.a.	25245009	514.29	-4.395	2.344	2.142	7.0	3.0	128.97	4.0	4.0	InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/p-1/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1	NISPVUDLMHQFRQ-MKIKIEMVSA-M	CC(C)(/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(C(=O)C4(C)C)[O-])[C@]3(C)C(=O)C[C@]12C)O)O)O
NPC111332	XWVGMPJQSWKTJV-BHDDXSALSA-N	n.a.	n.a.	n.a.	344.24	-4.736	4.249	5.055	3.0	1.0	46.53	4.0	3.0	InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-25-15(3)23)9-6-10-22(20,5)18(16)12-19(17)24/h11-12,14,20,24H,6-10,13H2,1-5H3/t20-,21+,22+/m0/s1	XWVGMPJQSWKTJV-BHDDXSALSA-N	CC(C)c1cc2CC[C@H]3[C@](C)(CCC[C@]3(C)c2cc1O)COC(=O)C
NPC111347	Dihydroxanthyletin	2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one	CHEMBL1934198	10466390	230.09	-4.919	3.077	3.42	3.0	0.0	39.44	0.0	3.0	InChI=1S/C14H14O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-4,7-8H,5-6H2,1-2H3	OHVLVQZSSLHFMS-UHFFFAOYSA-N	CC1(C)CCc2c(O1)cc1c(c2)ccc(=O)o1
NPC111351	YNMFDPCLPIMRFD-PEXUZNNCSA-N	n.a.	n.a.	5315208	596.14	-4.225	-0.315	-0.375	16.0	10.0	269.43	6.0	5.0	InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15-,17+,18-,20+,21-,22-,25+,26+/m1/s1	YNMFDPCLPIMRFD-PEXUZNNCSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O)O
NPC111376	HOCJNIQHRKBJPF-ZJAHRDLLSA-N	n.a.	n.a.	101919088	1030.53	-3.522	1.764	2.142	21.0	10.0	319.51	14.0	9.0	InChI=1S/C51H82O21/c1-22(54)65-38-25(57)20-64-44(39(38)66-23(2)55)70-30-11-13-51-21-50(51)15-14-47(7)40(49(9)12-10-31(71-49)46(5,6)72-43-37(63)35(61)33(59)28(19-53)69-43)24(56)17-48(47,8)29(50)16-26(41(51)45(30,3)4)67-42-36(62)34(60)32(58)27(18-52)68-42/h24-44,52-53,56-63H,10-21H2,1-9H3/t24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,47+,48-,49+,50-,51+/m0/s1	HOCJNIQHRKBJPF-ZJAHRDLLSA-N	CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]1CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@H]2C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O
NPC111393	RDHQFKQIGNGIED-UHFFFAOYSA-N	n.a.	n.a.	1	203.12	-0.023	-2.499	-2.894	5.0	0.0	66.43	6.0	0.0	InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3	RDHQFKQIGNGIED-UHFFFAOYSA-N	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
NPC111395	FFDULTAFAQRACT-OVUSVGQASA-N	n.a.	n.a.	71307453	742.27	-1.999	0.033	-0.367	18.0	8.0	254.14	12.0	6.0	InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22-,23-,24-,25+,26+,27-,28-,29?,30?,33-,34-/m1/s1	FFDULTAFAQRACT-OVUSVGQASA-N	COc1cc(cc(c1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)C1C2COC(c3cc(c(c(c3)OC)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)OC)C2CO1
NPC111401	NNDVTATUDYVDLR-VRRSIBRQSA-N	n.a.	n.a.	n.a.	428.22	-5.527	4.378	4.744	6.0	0.0	82.81	6.0	3.0	InChI=1S/C25H32O6/c1-13(2)10-19(26)30-18-9-8-17-22(28)23-21(15(5)12-29-23)24(25(17,7)16(18)6)31-20(27)11-14(3)4/h10-12,16-18,24H,8-9H2,1-7H3/t16-,17+,18-,24+,25+/m0/s1	NNDVTATUDYVDLR-VRRSIBRQSA-N	CC(=CC(=O)O[C@H]1CC[C@@H]2C(=O)c3c(c(C)co3)[C@H]([C@]2(C)[C@H]1C)OC(=O)C=C(C)C)C
NPC111402	HLTMUYBTNSVOFY-UHFFFAOYSA-N	n.a.	n.a.	20284	154.17	-5.835	4.394	5.723	0.0	0.0	0.0	4.0	1.0	InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3	HLTMUYBTNSVOFY-UHFFFAOYSA-N	CCCCCC1CCCCC1
NPC111406	KDRPNYQNFFABQP-ZSPUFENASA-N	n.a.	n.a.	n.a.	1044.59	-3.026	2.404	2.685	20.0	12.0	324.44	15.0	8.0	InChI=1S/C53H88O20/c1-25(2)9-8-15-53(66,24-69-47-43(65)41(63)39(61)32(20-54)71-47)28-12-16-50(6)27(28)10-11-34-51(50,7)17-13-33-49(4,5)35(14-18-52(33,34)23-55)72-48-45(70-31-19-26(3)36(58)40(62)38(31)60)44(30(57)22-68-48)73-46-42(64)37(59)29(56)21-67-46/h9,23,26-48,54,56-66H,8,10-22,24H2,1-7H3/t26-,27-,28+,29-,30+,31-,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+,42-,43-,44+,45-,46+,47-,48+,50-,51-,52-,53-/m1/s1	KDRPNYQNFFABQP-ZSPUFENASA-N	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)([C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]1C[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C
NPC111409	(3S,3Ar,4S,6Ar,8S,9S,9Ar,9Br)-4,8-Dihydroxy-3,9-Dimethyl-6-Methylidene-3,3A,4,5,6A,7,8,9,9A,9B-Decahydroazuleno[4,5-B]Furan-2-One	(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one	CHEMBL1441727	14589530	266.15	-2.255	2.057	1.058	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1	LWHRXFOPIDTJSG-PFKAGXPPSA-N	C[C@@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C
NPC111422	Beta,Beta-Dimethylacrylalkannin	[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate	CHEMBL513640	442720	370.14	-3.193	3.076	5.423	6.0	4.0	107.22	5.0	2.0	InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1	BATBOVZTQBLKIL-KRWDZBQOSA-N	CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C
NPC111440	PFTAWBLQPZVEMU-WUJWULDRSA-N	n.a.	n.a.	12309507	290.08	-2.973	1.509	1.221	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13?,15-/m0/s1	PFTAWBLQPZVEMU-WUJWULDRSA-N	c1cc(c(cc1[C@H]1C(Cc2c(cc(cc2O1)O)O)O)O)O
NPC111446	YQESGDRIAQDEQE-KETKXCOSSA-N	n.a.	n.a.	10041597	318.22	-3.478	2.696	3.237	3.0	2.0	57.53	1.0	3.0	InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m0/s1	YQESGDRIAQDEQE-KETKXCOSSA-N	C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@H](C[C@H]([C@]23C)O)O)[C@H]1C
NPC111449	QNEJYHVIYJFNHC-UHFFFAOYSA-N	n.a.	n.a.	12374837	170.02	-2.752	1.313	1.654	3.0	4.0	69.11	1.0	1.0	InChI=1S/C7H7ClN2O/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H2,10,11)	QNEJYHVIYJFNHC-UHFFFAOYSA-N	c1cc(c(cc1Cl)N)C(=N)O
NPC111451	YZNIFKFTGCAOST-UWVGGRQHSA-N	n.a.	n.a.	n.a.	150.1	-2.837	2.483	2.16	1.0	0.0	17.07	2.0	2.0	InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3/t9-,10-/m0/s1	YZNIFKFTGCAOST-UWVGGRQHSA-N	CC(C)[C@]12CC=C(C=O)[C@@H]2C1
NPC111453	DQRZXILSJKXVQV-ZTCOFPSZSA-N	n.a.	n.a.	16155009	920.25	-4.573	3.972	8.149	13.0	11.0	244.9	5.0	12.0	InChI=1S/C56H40O13/c57-28-9-1-24(2-10-28)43-45-35(17-32(61)20-38(45)64)49-47-37(19-34(63)22-41(47)68-55(49)26-5-13-30(59)14-6-26)48(43)52-44(25-3-11-29(58)12-4-25)46-36(18-33(62)21-39(46)65)50-51-42(23-40(66)54(67)53(51)52)69-56(50)27-7-15-31(60)16-8-27/h1-23,43-44,48-50,52,55-65H/t43-,44-,48-,49-,50-,52-,55+,56+/m1/s1	DQRZXILSJKXVQV-ZTCOFPSZSA-N	c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc(cc3O[C@H]2c2ccc(cc2)O)O)[C@H]1[C@H]1[C@H](c2ccc(cc2)O)c2c(cc(cc2O)O)[C@@H]2C3=C1C(=O)C(=O)C=C3O[C@H]2c1ccc(cc1)O)O
NPC111455	XPFFFXIOYCKIEP-JULHQIJXSA-N	n.a.	n.a.	n.a.	396.14	-2.756	0.401	1.286	9.0	6.0	160.82	4.0	3.0	InChI=1S/C19H24O9/c1-3-7(2)11-5-10(23)13-8(21)4-9(22)14(18(13)27-11)19-17(26)16(25)15(24)12(6-20)28-19/h4-5,7,12,15-17,19-22,24-26H,3,6H2,1-2H3/t7-,12-,15-,16+,17-,19+/m1/s1	XPFFFXIOYCKIEP-JULHQIJXSA-N	CC[C@@H](C)c1cc(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC11147	Septicine	(8aR)-6,7-bis(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine	CHEMBL1092163	10763252	395.21	-4.38	3.82	4.199	5.0	0.0	40.16	6.0	4.0	InChI=1S/C24H29NO4/c1-26-21-9-7-16(12-23(21)28-3)19-14-18-6-5-11-25(18)15-20(19)17-8-10-22(27-2)24(13-17)29-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3/t18-/m1/s1	MXMHNOVMTJDCLE-GOSISDBHSA-N	COc1ccc(cc1OC)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC
NPC11148	ZZDZYXINURVBJN-IUODEOHRSA-N	n.a.	n.a.	15894374	438.17	-3.205	2.404	4.733	7.0	5.0	131.36	6.0	3.0	InChI=1S/C15H22O/c1-10(2)14-13(16)9-12(4)15(14)7-5-11(3)6-8-15/h5,12H,6-9H2,1-4H3/t12-,15-/m1/s1	ZZDZYXINURVBJN-IUODEOHRSA-N	CC(=C1C(=O)C[C@@H](C)[C@@]21CC=C(C)CC2)C
NPC111482	VTWZMKRGBAQGEX-OPXVZGGOSA-N	n.a.	n.a.	n.a.	578.16	-2.269	-0.289	0.639	14.0	9.0	239.97	5.0	5.0	InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-25-16(8-28)40-26(23(36)22(25)35)18-13(31)7-15-17(20(18)33)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19,21-29,31-37H,8H2,1H3/t9-,16+,19-,21+,22+,23+,24+,25+,26+,27+/m0/s1	VTWZMKRGBAQGEX-OPXVZGGOSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO)O[C@H](c2c(cc3c(c(=O)cc(c4ccc(cc4)O)o3)c2O)O)[C@@H]([C@H]1O)O)O)O)O
NPC111485	Caryachine	n.a.	CHEMBL480663	44575219	325.13	-2.416	2.905	2.464	5.0	1.0	51.16	1.0	5.0	InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1	TZJNFQHUSMXCIT-GJZGRUSLSA-N	CN1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc(c(cc21)O)OC)OCO4
NPC111488	YWNUNVSMOKMJMG-LJAQVGFWSA-N	n.a.	n.a.	362568	636.28	-6.807	3.878	6.401	9.0	0.0	80.21	5.0	8.0	InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1	YWNUNVSMOKMJMG-LJAQVGFWSA-N	CN1CCc2c3[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)CC1=NCCc4cc(c(cc14)Oc3c(c(c2OC)OC)OC)OC)OC
NPC111490	Mallotinic Acid	n.a.	CHEMBL448796	10056140	802.09	-3.147	0.822	1.211	23.0	14.0	397.65	6.0	6.0	InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1	AJIFASHLGBHDDS-GEFDNOIESA-N	O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O
NPC111492	4-[2,4-Dinitro-5-(2,4,6-Trimethylphenoxy)Anilino]Benzonitrile	4-[2,4-dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile	CHEMBL1173109	49777919	418.13	-7.482	4.373	5.688	9.0	1.0	131.33	6.0	3.0	InChI=1S/C22H18N4O5/c1-13-8-14(2)22(15(3)9-13)31-21-10-18(19(25(27)28)11-20(21)26(29)30)24-17-6-4-16(12-23)5-7-17/h4-11,24H,1-3H3	IQTVWGJWEJIBHJ-UHFFFAOYSA-N	Cc1cc(C)c(c(C)c1)Oc1cc(c(cc1N(=O)=O)N(=O)=O)Nc1ccc(cc1)C#N
NPC111494	VFXXNAVZODKBIW-FONPPYIRSA-N	n.a.	n.a.	10108263	596.17	-2.009	-0.663	0.156	15.0	8.0	238.2	7.0	5.0	InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11?,14-,15+/m1/s1	VFXXNAVZODKBIW-FONPPYIRSA-N	C/C=C\1/C2[C@@]3(C=C[C@@H]4C(=CO[C@@H]([C@H]34)O2)C(=O)OC)OC1=O
NPC111497	RDOHPVPONNHSPH-BQYQJAHWSA-N	n.a.	n.a.	5363376	168.12	-2.794	2.521	2.631	2.0	0.0	26.3	7.0	0.0	InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,7-8H,1,4-6,9H2,2H3/b8-7+	RDOHPVPONNHSPH-BQYQJAHWSA-N	C=CCCC/C=C/COC(=O)C
NPC11150	Benzene	benzene	CHEMBL277500	241	78.05	-1.764	2.1	2.044	0.0	0.0	0.0	0.0	1.0	InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H	UHOVQNZJYSORNB-UHFFFAOYSA-N	c1ccccc1
NPC111502	NFLWYWGWAOASJD-XQKLDHGMSA-N	n.a.	n.a.	n.a.	489.31	-2.056	3.135	1.825	7.0	3.0	88.53	5.0	3.0	InChI=1S/C29H39N5O2/c30-24-33-19-7-8-21-34(29(36)16-15-25-11-3-1-4-12-25)22-10-18-32-28(35)23-27(31-17-9-20-33)26-13-5-2-6-14-26/h1-6,11-16,24,27,30-31H,7-10,17-23H2,(H,32,35)/b16-15+,30-24+/t27-/m0/s1	NFLWYWGWAOASJD-XQKLDHGMSA-N	c1ccc(cc1)/C=C/C(=O)N1CCCCN(CCCN[C@@H](CC(=NCCC1)O)c1ccccc1)C=N
NPC111511	YFWWPDXSQPDJRH-CGEWXTDFSA-N	n.a.	n.a.	n.a.	324.08	-1.819	-0.159	0.079	8.0	3.0	118.59	4.0	3.0	InChI=1S/C15H16O8/c1-20-14-8(4-2-7-3-5-10(17)23-13(7)14)21-15-12(19)11(18)9(6-16)22-15/h2-5,9,11-12,15-16,18-19H,6H2,1H3/t9-,11-,12-,15+/m1/s1	YFWWPDXSQPDJRH-CGEWXTDFSA-N	COc1c(ccc2ccc(=O)oc12)O[C@@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
NPC111518	YTSUVFCOVQACBU-YEWMRRCZSA-N	n.a.	n.a.	102318038	620.49	-3.992	3.559	5.459	9.0	7.0	160.07	29.0	1.0	InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30-,31-,32+,33+,34+/m1/s1	YTSUVFCOVQACBU-YEWMRRCZSA-N	C[C@H](C[C@H](CCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC111524	Minheryin G	n.a.	CHEMBL562256	45267323	350.21	-3.1	0.684	0.985	5.0	4.0	97.99	0.0	4.0	InChI=1S/C20H30O5/c1-9-10-5-6-11-19(4)12(18(2,3)13(21)8-14(19)22)7-15(23)20(11,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+,17+,19-,20-/m0/s1	FURKNFFYNZCRQG-AMIFZCDKSA-N	C=C1[C@@H]2CC[C@H]3[C@@]4(C)[C@H](C[C@H]([C@@]3(C1=O)[C@@H]2O)O)C(C)(C)[C@H](C[C@@H]4O)O
NPC11153	QFEYDWNEIMUBOK-YTRSDULBSA-N	n.a.	n.a.	10980852	344.16	-3.774	3.319	3.568	5.0	2.0	79.9	2.0	3.0	InChI=1S/C20H24O5/c1-10(2)13-7-6-12-8-14(24-18(12)22)16(11(3)4)15-9-20(5,17(13)21)19(23)25-15/h8-9,13-14,16-17,21H,1,3,6-7H2,2,4-5H3/t13-,14+,16+,17-,20-/m0/s1	QFEYDWNEIMUBOK-YTRSDULBSA-N	C=C(C)[C@@H]1CCC2=C[C@H]([C@@H](C(=C)C)C3=C[C@@](C)([C@H]1O)C(=O)O3)OC2=O
NPC111536	1,8-Dihydroxy-3-Methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyanthracene-9,10-Dione	1,8-dihydroxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione	CHEMBL522084	5317038	432.11	-4.86	1.308	2.161	10.0	6.0	173.98	3.0	4.0	InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1	UBVJENDWBOVRBS-JNHRPPPUSA-N	Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C2=O
NPC11154	JLAFCMSSCDCWHQ-PDNWVDACSA-N	n.a.	n.a.	n.a.	618.36	-3.996	4.651	7.292	7.0	3.0	121.13	8.0	4.0	InChI=1S/C38H50O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-17,19,25-26,39-40,44H,13,18,20-21H2,1-10H3/t25-,26+,37+,38+/m1/s1	JLAFCMSSCDCWHQ-PDNWVDACSA-N	CC(=CC[C@@H]1C[C@]23C[C@H](C=CC(C)(C)O)C(C)(C)OC2=C(C(=O)c2ccc(c(c2)O)O)C(=O)[C@@](CC=C(C)C)(C3=O)C1(C)C)C
NPC111544	GVTFSJLFFJEHAD-CSMHCCOUSA-N	n.a.	n.a.	46174001	166.1	-1.744	-0.182	1.422	2.0	0.0	34.14	0.0	2.0	InChI=1S/C10H14O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,6-8,11H,1-3H3/t6-,7+,8+/m1/s1	GVTFSJLFFJEHAD-CSMHCCOUSA-N	CC1=C[C@H]([C@H]2[C@@H](C1=O)C2(C)C)O
NPC111547	BEDWWZCYHCGAKV-GLYPXOCNSA-N	n.a.	n.a.	11968322	594.22	-1.32	-2.04	-1.812	16.0	10.0	257.68	10.0	4.0	InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-/m1/s1	BEDWWZCYHCGAKV-GLYPXOCNSA-N	c1ccc(cc1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC111559	YHZQZVMXNMXIGP-UHFFFAOYSA-N	n.a.	n.a.	12097014	386.1	-3.893	2.542	2.508	8.0	0.0	85.59	5.0	4.0	InChI=1S/C20H18O8/c1-22-11-5-6-12(23-2)18(24-3)15(11)10-8-26-13-7-14-19(28-9-27-14)20(25-4)16(13)17(10)21/h5-8H,9H2,1-4H3	YHZQZVMXNMXIGP-UHFFFAOYSA-N	COc1ccc(c(c1c1coc2cc3c(c(c2c1=O)OC)OCO3)OC)OC
NPC111563	OFFCNBAVUQWPCF-RIALXRCISA-N	n.a.	n.a.	11968618	588.4	-4.751	4.101	4.506	7.0	4.0	116.45	3.0	6.0	InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)/t19-,22?,23?,24?,25?,26-,27+,28-,29+,33+,34+,35-/m1/s1	OFFCNBAVUQWPCF-RIALXRCISA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC1CC[C@@]2(C)C(CC[C@@]3(C)C4=C(CCC23)C2CC(C)(C)CC[C@@]2(CC4)C(=O)O)C1(C)C)O)O)O
NPC111567	1-O-Beta-Dglucopyranosyl-(2S,3R,4E,8Z)-2-[(2'r)-Hydroxyicosanoyl-Amino]-4,8-Octadecadiene-1,3-Diol	(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide	CHEMBL444426	10652772	769.61	-1.839	4.833	8.28	10.0	7.0	168.94	37.0	1.0	InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22-,32-30+/t36-,37+,38+,39+,40+,41-,42+,44+/m0/s1	DCBUKXJYPRDHOR-KHIUKKABSA-N	CCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
NPC11158	IGEOTHJTYYISJW-UHFFFAOYSA-N	n.a.	n.a.	57490839	242.06	-3.638	2.755	3.162	4.0	1.0	59.67	1.0	3.0	InChI=1S/C14H10O4/c1-17-8-5-6-9-12(7-8)18-14-10(13(9)16)3-2-4-11(14)15/h2-7,15H,1H3	IGEOTHJTYYISJW-UHFFFAOYSA-N	COc1ccc2c(c1)oc1c(cccc1O)c2=O
NPC111582	12Beta-Acetoxy-20(S),24(R)-Epoxy-3Alpha,25-Dihydroxydammarane	[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate	CHEMBL225562	44421640	518.4	-4.653	4.81	5.238	5.0	2.0	75.99	4.0	5.0	InChI=1S/C32H54O5/c1-19(33)36-21-18-23-29(6)14-12-24(34)27(2,3)22(29)11-16-30(23,7)31(8)15-10-20(26(21)31)32(9)17-13-25(37-32)28(4,5)35/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22-,23+,24+,25+,26-,29-,30+,31+,32-/m0/s1	YJMRWBFGYRRLNZ-SYURTPLQSA-N	CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]12)[C@]1(C)CC[C@H](C(C)(C)O)O1)O
NPC111588	CLLSFQOPDHRHKZ-HNNXBMFYSA-N	n.a.	n.a.	52937890	309.14	-3.321	2.641	3.15	4.0	1.0	49.77	2.0	4.0	InChI=1S/C19H19NO3/c1-11(21)20-8-7-13-10-16(23-2)19(22)18-14-6-4-3-5-12(14)9-15(20)17(13)18/h3-6,10,15,22H,7-9H2,1-2H3/t15-/m0/s1	CLLSFQOPDHRHKZ-HNNXBMFYSA-N	CC(=O)N1CCc2cc(c(c3-c4ccccc4C[C@H]1c23)O)OC
NPC111592	DQCQZSHDSKTQMX-SWLLEWQSSA-N	n.a.	n.a.	n.a.	674.35	-5.341	4.076	4.842	9.0	0.0	74.79	4.0	11.0	InChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7-/t24-,25-,31+,33-,34-,35+,36+,39+,40-,41+/m1/s1	DQCQZSHDSKTQMX-SWLLEWQSSA-N	C/C=C\1/CN2CC[C@]34c5cc6c(cc5N(C)[C@H]4[C@@H]2C[C@H]1[C@@H]3C(=O)OC)[C@@]12CCN3C/C(=C/C)/[C@H]4C[C@@H]3[C@]2(N(c2ccccc12)[C@@H]4C(=O)OC)O6
NPC111597	ZVPVWNQCJBMJLV-VKIZWZQCSA-N	n.a.	n.a.	91895327	434.23	-3.944	1.57	1.782	7.0	2.0	110.13	5.0	4.0	InChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16-,17+,18+,19-,21-,22+,23-,24-/m0/s1	ZVPVWNQCJBMJLV-VKIZWZQCSA-N	C=C1C(=O)[C@@]23C[C@]1(C[C@@H]([C@H]3[C@]1(C)CCC[C@@](C)(COC(=O)C)[C@H]1C[C@H]2O)OC(=O)C)O
NPC111602	Hirsutine	methyl (E)-2-[(2S,3R,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate	CHEMBL327134	3037884	368.21	-4.117	3.799	4.128	5.0	1.0	54.56	5.0	4.0	InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1	NMLUOJBSAYAYEM-AZQGJTAVSA-N	CC[C@H]1CN2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC111603	XEZBZEXZYWKCJZ-FQEVSTJZSA-N	n.a.	n.a.	n.a.	341.16	-2.058	2.809	2.668	5.0	2.0	59.95	3.0	4.0	InChI=1S/C20H23NO4/c1-20-10-12-7-14(22)15(23-2)9-13(12)17-18(20)11(5-6-21-20)8-16(24-3)19(17)25-4/h7-9,21-22H,5-6,10H2,1-4H3/t20-/m0/s1	XEZBZEXZYWKCJZ-FQEVSTJZSA-N	C[C@]12Cc3cc(c(cc3-c3c1c(CCN2)cc(c3OC)OC)OC)O
NPC111607	JUKUEUOEKLRHAT-UMNLZQRMSA-N	n.a.	n.a.	n.a.	374.17	-3.006	1.756	1.841	6.0	0.0	78.9	2.0	4.0	InChI=1S/C56H82O24/c1-12-53(10,67)47-48(66)80-56(79-47)25(5)71-49(39(63)45(56)64)76-40-22(2)20-69-55(46(40)65)23(3)37-35(78-55)19-33-31-14-13-29-17-30(60)18-36(54(29,11)32(31)15-16-52(33,37)9)75-50-42(38(62)34(61)21-68-50)77-51-44(74-28(8)59)43(73-27(7)58)41(24(4)70-51)72-26(6)57/h13,23-25,30-47,49-51,60-65,67H,2,12,14-21H2,1,3-11H3/t23-,24-,25+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40-,41-,42+,43+,44+,45+,46-,47-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1	JUKUEUOEKLRHAT-UMNLZQRMSA-N	CC[C@@](C)([C@@H]1C(=O)O[C@]2([C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2C(=C)CO[C@]3([C@@H](C)[C@H]4[C@H](C[C@H]5[C@@H]6CC=C7C[C@H](C[C@H]([C@]7(C)[C@H]6CC[C@]45C)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](C)O4)OC(=O)C)OC(=O)C)OC(=O)C)O)O3)[C@H]2O)O1)O
NPC111611	NYQSNKNDZLXNGH-LTSDGYHESA-N	n.a.	n.a.	n.a.	426.39	-6.133	5.223	7.408	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h10,21-24,31H,9,11-19H2,1-8H3/t21-,22-,23-,24+,27+,28+,29+,30-/m1/s1	NYQSNKNDZLXNGH-LTSDGYHESA-N	CC1(C)CC[C@]2(C)CC[C@@H]3[C@]4(C)CC=C5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1)O
NPC111617	DAIDKOMWNKGKSP-UHFFFAOYSA-N	n.a.	n.a.	53399153	463.37	-4.338	3.636	3.299	5.0	4.0	89.79	7.0	4.0	InChI=1S/C28H49NO4/c1-6-14-29-23(33)9-7-8-18-10-12-27(4)24-20(15-22(32)28(18,27)5)26(3)13-11-19(30)16-25(26,2)17-21(24)31/h18-22,24,30-32H,6-17H2,1-5H3,(H,29,33)	DAIDKOMWNKGKSP-UHFFFAOYSA-N	CCCN=C(CCCC1CCC2(C)C3C(CC(C12C)O)C1(C)CCC(CC1(C)CC3O)O)O
NPC111618	OZIPFYKAIOOVEJ-RMPHRYRLSA-N	n.a.	n.a.	125625	236.05	-6.25	3.374	3.763	3.0	0.0	43.35	0.0	4.0	InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1	OZIPFYKAIOOVEJ-RMPHRYRLSA-N	CCC=CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC111619	NIHVEXVFJPSMNX-MBMOEBRPSA-N	n.a.	n.a.	11543704	280.09	-2.512	0.656	0.64	6.0	3.0	96.22	4.0	2.0	InChI=1S/C14H16O6/c15-10-8-19-14(13(18)12(10)17)20-11(16)7-6-9-4-2-1-3-5-9/h1-7,10,12-15,17-18H,8H2/b7-6+/t10-,12+,13-,14+/m1/s1	NIHVEXVFJPSMNX-MBMOEBRPSA-N	c1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC111628	GVZAWWJSPGIYFX-XYHBTXKFSA-N	n.a.	n.a.	5318212	500.17	-4.481	1.281	1.455	10.0	1.0	141.87	1.0	7.0	InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12?,13?,14?,19?,20?,23-,24?,25?,26?/m0/s1	GVZAWWJSPGIYFX-XYHBTXKFSA-N	CC1(C)C2=C(C(=O)[C@]3(C)C(CC(C4(C)C(c5ccoc5)OC(=O)C5C34O5)O)C32COC(=O)CC3O1)O
NPC111644	IVUFTEWUONSFMP-IDKQKAJJSA-N	n.a.	n.a.	6432810	580.26	-3.608	3.699	5.457	8.0	3.0	92.65	2.0	8.0	InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,21,25-29H,8-10,12-19H2,1-7H3/t21-,25-,26?,27?,28?,29?,30-,31+/m0/s1	IVUFTEWUONSFMP-IDKQKAJJSA-N	CCC(=C(C)C)CC[C@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)C
NPC111658	AFCMRIBPEAJIRZ-NOPOQVAUSA-N	n.a.	n.a.	5315321	574.42	-5.695	5.404	6.485	6.0	4.0	99.38	8.0	5.0	InChI=1S/C26H32O4/c1-14-22-12-23(30-25(14)28)20(13-29-22)18-9-8-17-16(18)10-11-21-19(17)7-6-15-4-3-5-24(27)26(15,21)2/h3,5-6,16-23H,1,4,7-13H2,2H3/t16?,17?,18?,19-,20-,21?,22?,23?,26-/m0/s1	AFCMRIBPEAJIRZ-NOPOQVAUSA-N	C=C1C2CC([C@@H](CO2)C2CCC3C2CCC2[C@H]3CC=C3CC=CC(=O)[C@]23C)OC1=O
NPC111674	YIIRVUDGRKEWBV-AUTUICGMSA-N	n.a.	n.a.	51066534	332.2	-3.817	2.737	2.758	4.0	3.0	73.83	3.0	3.0	InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5-/t15-,16-,17+,19-,20-/m0/s1	YIIRVUDGRKEWBV-AUTUICGMSA-N	C=C1CC[C@H]2[C@@](C)(CC[C@H]([C@@]2(C)CO)O)[C@H]1C/C=C\1/C=COC1=O
NPC111678	HWPDWZDRIFADHK-CVBRBELLSA-N	n.a.	n.a.	10804346	302.22	-4.506	3.831	4.197	2.0	1.0	37.3	4.0	2.0	InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7-8,10,14,17-18,21H,1,5-6,9,11-13H2,2-4H3/b8-7+,16-10+/t17-,18-,20+/m0/s1	HWPDWZDRIFADHK-CVBRBELLSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(=C\CO)/C=O
NPC111679	SAMNBOHOBWEEEU-UHFFFAOYSA-N	n.a.	n.a.	608441	369.68	-3.165	1.364	2.594	1.0	0.0	17.07	2.0	0.0	InChI=1S/C3H2Br4O/c4-2(5)1(8)3(6)7/h2-3H	SAMNBOHOBWEEEU-UHFFFAOYSA-N	C(=O)(C(Br)Br)C(Br)Br
NPC111689	ISXOGOLHEGHGQF-UHFFFAOYSA-N	n.a.	n.a.	11172	666.17	-8.547	3.929	8.035	9.0	0.0	83.07	0.0	1.0	InChI=1S/C18H54O9Si9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1-18H3	ISXOGOLHEGHGQF-UHFFFAOYSA-N	C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
NPC111690	GDLQRWXBAMRGNZ-XMZSPYBTSA-N	n.a.	n.a.	11823766	332.18	-1.286	0.168	0.219	7.0	5.0	119.61	4.0	2.0	InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)10(7-17)22-15/h9-15,17-21H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,14-,15+,16+/m1/s1	GDLQRWXBAMRGNZ-XMZSPYBTSA-N	C=C(C)[C@@H]1CC[C@@](C)([C@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC11170	ZKVLLAKLFBZMOV-PJOUEFBYSA-N	n.a.	n.a.	n.a.	371.21	-2.641	1.792	1.768	5.0	1.0	66.84	0.0	6.0	InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,60-,61-,62+,63+,64+/m0/s1	ZKVLLAKLFBZMOV-PJOUEFBYSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@H]2CO[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2[C@H]([C@H](C)O[C@@H]([C@H]2O)O[C@H]2[C@@H]([C@H](CO[C@@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(CC[C@@]43C)C(=O)O)[C@]2(C)CO)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O1)O)O)O
NPC111703	BXRVOAVGZJVGNJ-UQYASPMFSA-N	n.a.	n.a.	n.a.	528.38	-5.809	4.928	6.623	5.0	0.0	65.13	8.0	5.0	InChI=1S/C33H52O5/c1-19(2)20(3)21(4)29(37-23(6)35)32(9)33(38-32)17-14-28-26-11-10-24-18-25(36-22(5)34)12-15-30(24,7)27(26)13-16-31(28,33)8/h10,19-21,25-29H,11-18H2,1-9H3/t20-,21-,25+,26+,27+,28-,29-,30+,31+,32+,33-/m0/s1	BXRVOAVGZJVGNJ-UQYASPMFSA-N	CC(C)[C@H](C)[C@H](C)[C@@H]([C@]1(C)[C@@]2(CC[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@@H]4CC[C@@]23C)OC(=O)C)O1)OC(=O)C
NPC111710	POJWUDADGALRAB-PVQJCKRUSA-N	n.a.	n.a.	439713	158.04	-3.03	-0.643	-1.586	7.0	6.0	124.0	2.0	1.0	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1	POJWUDADGALRAB-PVQJCKRUSA-N	[C@@H]1(C(=NC(=N1)O)O)NC(=N)O
NPC111723	Cylindrocyclophane A3	n.a.	CHEMBL1224859	46939338	686.29	-3.351	4.852	7.471	6.0	6.0	121.38	8.0	6.0	InChI=1S/C36H53Cl3O6/c1-22-10-3-5-12-24(14-7-8-17-37)33-28(40)18-26(19-29(33)41)35(44)23(2)11-4-6-13-25(15-9-16-32(38)39)34-30(42)20-27(36(22)45)21-31(34)43/h18-25,32,35-36,40-45H,3-17H2,1-2H3/t22-,23-,24+,25+,35+,36+/m0/s1	LHICTIBASFRESH-IULTZZOBSA-N	ClCCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl
NPC11173	(2Z)-2-[(4-Chlorophenyl)Methylidene]-1-Benzofuran-3-One	(2Z)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one	CHEMBL596254	5467625	256.03	-5.331	3.745	4.037	2.0	0.0	26.3	1.0	3.0	InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9H/b14-9-	JIWJNEVCSMZRGO-ZROIWOOFSA-N	c1ccc2c(c1)C(=O)/C(=C/c1ccc(cc1)Cl)/O2
NPC111732	Lonijaposide W	(2R)-2-[3-carboxy-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-3-phenylpropanoate	CHEMBL3092670	76324558	627.2	-1.489	-0.627	0.379	14.0	6.0	227.22	12.0	4.0	InChI=1S/C31H33NO13/c1-2-19-20(21(28(39)40)15-43-30(19)45-31-26(36)25(35)24(34)23(14-33)44-31)9-8-17-10-18(27(37)38)13-32(12-17)22(29(41)42)11-16-6-4-3-5-7-16/h2-10,12-13,15,19-20,22-26,30-31,33-36H,1,11,14H2,(H2-,37,38,39,40,41,42)/b9-8+/t19-,20+,22-,23-,24-,25+,26-,30+,31+/m1/s1	TYCHKAUZEONICT-LADCKBOFSA-N	C=C[C@@H]1[C@H](/C=C/c2cc(c[n+](c2)[C@H](Cc2ccccc2)C(=O)[O-])C(=O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC111738	CTRKHZYGQHDWHY-NIRGHCKLSA-N	n.a.	n.a.	n.a.	798.2	-0.117	-1.628	-2.76	23.0	10.0	372.23	14.0	5.0	InChI=1S/C33H38N2O21/c36-9-19-23(41)25(43)27(45)32(54-19)56-28-26(44)24(42)20(10-52-22(40)8-21(38)39)55-33(28)53-18-6-12-5-16(31(50)51)35(15(12)7-17(18)37)2-1-11-3-13(29(46)47)34-14(4-11)30(48)49/h1-3,6-7,14,16,19-20,23-28,32-33,36,41-45H,4-5,8-10H2,(H5,37,38,39,46,47,48,49,50,51)/t14-,16+,19+,20+,23+,24+,25-,26-,27+,28+,32-,33+/m0/s1	CTRKHZYGQHDWHY-NIRGHCKLSA-N	C(=C1C=C(C(=O)O)N[C@@H](C1)C(=O)O)C=[N+]1c2cc(c(cc2C[C@@H]1C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[O-]
NPC111741	ZNEVJRQFNBYGQR-UHFFFAOYSA-N	n.a.	n.a.	5320559	252.09	-3.939	1.95	1.904	4.0	1.0	62.82	2.0	3.0	InChI=1S/C15H12N2O2/c1-8(18)10-4-3-5-11-14-12(9(2)19)6-16-7-13(14)17-15(10)11/h3-7,17H,1-2H3	ZNEVJRQFNBYGQR-UHFFFAOYSA-N	CC(=O)c1cccc2c3c(cncc3[nH]c12)C(=O)C
NPC111742	LRKNRUGVNBJHFV-AGYHSSTASA-N	n.a.	n.a.	11598276	524.11	-4.321	2.123	6.253	9.0	8.0	178.91	3.0	6.0	InChI=1S/C28H22O8/c29-19-7-16(8-20(30)12-19)2-4-17-11-25(34)26(35)14-22(17)28-18(10-21(31)13-27(28)36)5-1-15-3-6-23(32)24(33)9-15/h1-14,29-36H/b4-2+,5-1+	LRKNRUGVNBJHFV-AGYHSSTASA-N	C(=C\c1cc(cc(c1c1cc(c(cc1/C=C/c1cc(cc(c1)O)O)O)O)O)O)/c1ccc(c(c1)O)O
NPC11175	BPDWNJUQPWBHGB-YMYNUENCSA-N	n.a.	n.a.	n.a.	280.2	-3.825	3.05	4.423	3.0	2.0	49.69	11.0	0.0	InChI=1S/C17H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19)15-18/h9-10,13-14,17-19H,2-8,15-16H2,1H3/b10-9-,14-13+/t17-/m0/s1	BPDWNJUQPWBHGB-YMYNUENCSA-N	CCCCCCCC/C=C\C#C/C=C/OC[C@H](CO)O
NPC111758	PMCGDAQXOZHJMW-KRWDZBQOSA-N	n.a.	n.a.	n.a.	396.16	-2.74	2.882	5.251	6.0	3.0	100.13	3.0	4.0	InChI=1S/C23H24O6/c1-11(2)5-7-13-21-15(10-17(29-21)23(3,4)27)20(26)18-19(25)14-9-12(24)6-8-16(14)28-22(13)18/h5-6,8-9,17,24,26-27H,7,10H2,1-4H3/t17-/m0/s1	PMCGDAQXOZHJMW-KRWDZBQOSA-N	CC(=CCc1c2c(C[C@@H](C(C)(C)O)O2)c(c2c(=O)c3cc(ccc3oc12)O)O)C
NPC11177	DHCRCOKIINJIEP-HNMUMXCFSA-N	n.a.	n.a.	100933832	806.43	-6.587	4.378	6.004	12.0	0.0	112.01	9.0	11.0	InChI=1S/C47H58N4O8/c1-12-25-20-50-16-15-46-30-18-33(56-9)34(23(4)39(30)49(7)47(46,50)14-13-26(25)38(46)45(54)58-11)28-17-27-31(19-32(28)55-8)48(6)40-35(27)37(44(53)57-10)36-29-21-51(43(52)22(2)3)41(40)42(36)59-24(29)5/h12,17-19,22,24,26,29,36-38,41-42H,13-16,20-21H2,1-11H3/b25-12+/t24-,26-,29+,36-,37-,38-,41+,42-,46-,47+/m0/s1	DHCRCOKIINJIEP-HNMUMXCFSA-N	C/C=C/1\CN2CC[C@]34c5cc(c(c(C)c5N(C)[C@]24CC[C@@H]1[C@H]3C(=O)OC)c1cc2c(cc1OC)n(C)c1c2[C@@H]([C@@H]2[C@@H]3CN([C@H]1[C@H]2O[C@H]3C)C(=O)C(C)C)C(=O)OC)OC
NPC111780	WYJKGKPQXWDIQP-PMNQLKLBSA-N	n.a.	n.a.	n.a.	316.24	-5.236	4.572	5.263	2.0	0.0	26.3	5.0	2.0	InChI=1S/C21H32O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20-,21+/m1/s1	WYJKGKPQXWDIQP-PMNQLKLBSA-N	C=C/C(=C\C[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)/C
NPC111782	WAAPHYJTKSTXSX-AWEZNQCLSA-N	n.a.	n.a.	133562402	438.17	-3.066	3.309	5.676	7.0	5.0	131.36	6.0	3.0	InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m0/s1	WAAPHYJTKSTXSX-AWEZNQCLSA-N	CC(=CC[C@@H](Cc1c(cc(c2c(=O)c(c(c3ccc(cc3O)O)oc12)O)O)O)C(=C)C)C
NPC111785	4-Hydroxymethyl-2-Methoxyphenyl 6-O-Benzoyl-Beta-D-Glucopyranoside	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate	CHEMBL2419614	73352246	420.14	-3.272	1.285	1.355	9.0	4.0	134.91	8.0	3.0	InChI=1S/C21H24O9/c1-27-15-9-12(10-22)7-8-14(15)29-21-19(25)18(24)17(23)16(30-21)11-28-20(26)13-5-3-2-4-6-13/h2-9,16-19,21-25H,10-11H2,1H3/t16-,17-,18+,19-,21-/m1/s1	UFMHRCWIOQTPRQ-GQUPQBGVSA-N	COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccccc2)O1)O)O)O)CO
NPC111786	Sigmoidin E	(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one	CHEMBL470655	195173	406.18	-3.249	4.482	6.347	5.0	2.0	75.99	3.0	4.0	InChI=1S/C25H26O5/c1-14(2)5-6-15-9-17(10-16-7-8-25(3,4)30-24(15)16)21-13-20(28)23-19(27)11-18(26)12-22(23)29-21/h5,7-12,21,26-27H,6,13H2,1-4H3/t21-/m0/s1	CKTMJKHXYHXNKU-NRFANRHFSA-N	CC(=CCc1cc(cc2c1OC(C)(C)C=C2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C
NPC111795	FRXOVWDFSLBWFC-QVNURTARSA-N	n.a.	n.a.	5319346	450.08	-4.076	-0.039	0.477	12.0	8.0	210.51	3.0	4.0	InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15-,18+,20-/m0/s1	FRXOVWDFSLBWFC-QVNURTARSA-N	c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)O
NPC111803	VDBDEBBSMOPOQM-JKQFXBOZSA-N	n.a.	n.a.	101945297	1270.66	-2.346	1.5	1.081	28.0	18.0	456.44	19.0	9.0	InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-47(77)42(72)39(69)31(84-54)23-79-51-48(78)44(74)49(30(22-64)83-51)86-52-45(75)40(70)36(66)27(19-61)80-52)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-55-50(43(73)38(68)29(21-63)82-55)87-53-46(76)41(71)37(67)28(20-62)81-53/h10,25-55,61-78H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,57-,58+,59+,60-/m0/s1	VDBDEBBSMOPOQM-JKQFXBOZSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)O)O)C
NPC111833	SORUXVRKWOHYEO-WHLCQZNSSA-N	n.a.	n.a.	53486384	231.13	-3.527	3.15	2.53	3.0	0.0	29.54	4.0	2.0	InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22?,23+,24-,25-,26-,27+,28+,29+,30+,31?,32?,33?,34?,35?,36?,37?,38?,39+,40?,41?,42?,43-,44-,45?/m0/s1	SORUXVRKWOHYEO-WHLCQZNSSA-N	C[C@@H](CCC1([C@@H](C)[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5CC(CC[C@]5(C)[C@H]4CC[C@]23C)OC2[C@@H](C(C([C@@H](CO)O2)O)O)OC2C(C(C([C@@H](CO)O2)O)O)O)O1)O)COC1C(C(C([C@@H](CO)O1)O)O)O
NPC111834	Nervonin F	n.a.	CHEMBL467759	24862700	452.24	-3.67	1.236	1.553	8.0	4.0	133.52	4.0	4.0	InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)16(31-11(2)25)8-15(28)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1	HECWDTDKEDBDEH-XGNFGCHASA-N	CC(=O)O[C@H]1C[C@H](O)C([C@@H]2[C@]1(C)[C@@H]1[C@@H](O)C[C@@H]3C[C@]1([C@H](O)C3=C)[C@H]([C@@H]2O)OC(=O)C)(C)C
NPC111845	Demethylcryptojaponol	(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one	CHEMBL2252750	10403490	316.2	-4.272	3.699	4.747	3.0	2.0	57.53	1.0	3.0	InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1	GDLRDIDXYBIPFY-YWZLYKJASA-N	CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)c2c(c1O)O
NPC111858	SHKMVIVFLHPOSB-SXOXXDBZSA-N	n.a.	n.a.	n.a.	414.22	-3.334	2.526	2.511	7.0	0.0	68.31	6.0	4.0	InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27+,31+/m1/s1	SHKMVIVFLHPOSB-SXOXXDBZSA-N	C[C@]12[C@@H]3CN4CCc5c6ccccc6[nH]c5[C@@H]4C[C@@H]3C(=CN2CCc2c3ccccc3[nH]c12)C(=O)OC
NPC111876	ZNJFBWYDHIGLCU-WLXIIPMDSA-M	n.a.	n.a.	n.a.	210.13	-2.294	0.072	1.222	3.0	1.0	54.37	5.0	1.0	InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10?/m1/s1	ZNJFBWYDHIGLCU-WLXIIPMDSA-M	CC/C=C\CC1[C@H](CCC1=O)CC(=O)[O-]
NPC111880	IKNBPJWJECAJSX-UHFFFAOYSA-N	n.a.	n.a.	n.a.	404.11	-3.715	2.394	2.638	9.0	2.0	116.82	6.0	3.0	InChI=1S/C20H20O9/c1-24-14-6-9(10(21)7-11(14)22)13-8-12(23)15-16(25-2)18(26-3)20(28-5)19(27-4)17(15)29-13/h6-8,21-22H,1-5H3	IKNBPJWJECAJSX-UHFFFAOYSA-N	COc1cc(c(cc1O)O)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)OC
NPC111882	(+)-Proto-Quercitol	(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol	CHEMBL1950778	441437	164.07	-0.08	-1.982	-2.116	5.0	5.0	101.15	0.0	1.0	InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1	IMPKVMRTXBRHRB-MBMOQRBOSA-N	O[C@@H]1C[C@@H](O)[C@@H](C([C@H]1O)O)O
NPC111888	Vanillic Acid	4-hydroxy-3-methoxybenzoic acid	CHEMBL120568	8468	168.04	-1.771	3.428	1.396	4.0	2.0	66.76	2.0	1.0	InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)	WKOLLVMJNQIZCI-UHFFFAOYSA-N	COc1cc(ccc1O)C(=O)O
NPC111891	PFVPDRFSJCIXBI-AFMDSPMNSA-N	n.a.	n.a.	n.a.	462.17	-4.616	3.514	4.725	7.0	2.0	94.45	5.0	5.0	InChI=1S/C27H26O7/c1-31-21-11-15(5-9-20(21)29)19-13-34-23-12-22(32-2)24-17-8-6-16(28)10-14(17)4-7-18(24)25(23)26(19)27(30)33-3/h5-6,8-12,19,26,28-29H,4,7,13H2,1-3H3/t19-,26+/m0/s1	PFVPDRFSJCIXBI-AFMDSPMNSA-N	COc1cc(ccc1O)[C@@H]1COc2cc(c3-c4ccc(cc4CCc3c2[C@@H]1C(=O)OC)O)OC
NPC111892	SPRCZLYSNUQOSL-QEPSSKLTSA-N	n.a.	n.a.	n.a.	288.06	-3.465	2.528	2.456	6.0	2.0	89.13	2.0	3.0	InChI=1S/C20H26N2O8S4/c1-9-16(3,4)13(25)17(30-9)7-22-11-12(24)20(8-29-10(2)23)21(5)15(27)18(11,31-33-34-32-20)6-19(22,28)14(17)26/h9,11,14,26,28H,6-8H2,1-5H3/t9-,11-,14+,17-,18-,19+,20+/m0/s1	SPRCZLYSNUQOSL-QEPSSKLTSA-N	C[C@H]1C(C)(C)C(=O)[C@]2(CN3[C@H]4C(=O)[C@]5(COC(=O)C)N(C)C(=O)[C@@]4(C[C@]3([C@@H]2O)O)SSSS5)O1
NPC111897	CZMRCDWAGMRECN-FXFGBNHJSA-N	n.a.	n.a.	53301851	342.12	-0.374	-2.404	-2.503	11.0	8.0	189.53	5.0	2.0	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5+,6-,7+,8-,9+,10+,11-,12+/m1/s1	CZMRCDWAGMRECN-FXFGBNHJSA-N	C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@]1(CO)[C@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O
NPC111900	IECRVGMSVPJFRV-PUYAFCMDSA-N	n.a.	n.a.	n.a.	400.26	-3.679	4.064	5.309	4.0	3.0	73.83	6.0	3.0	InChI=1S/C25H36O4/c1-17-9-12-21-24(2,3)13-6-14-25(21,4)20(17)11-10-18(16-26)7-5-8-19-15-22(27)29-23(19)28/h5,7-8,15,21,23,26,28H,6,9-14,16H2,1-4H3/b8-5-,18-7+/t21-,23+,25+/m0/s1	IECRVGMSVPJFRV-PUYAFCMDSA-N	CC1=C(CC/C(=C\C=C/C2=CC(=O)O[C@H]2O)/CO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
NPC111929	Afzelin	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	CHEMBL240528	5316673	432.11	-4.379	1.322	1.892	10.0	6.0	170.05	3.0	4.0	InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1	SOSLMHZOJATCCP-AEIZVZFYSA-N	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
NPC111930	CYTMELDNMYVTKB-UHFFFAOYSA-N	n.a.	n.a.	46916752	694.28	-4.016	1.736	2.468	15.0	0.0	201.17	14.0	2.0	InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3	CYTMELDNMYVTKB-UHFFFAOYSA-N	Cc1cc(c(CO)c2c1C(=O)Oc1c(C)c(cc(C)c1O2)O)O
NPC111938	NOUDABILYBTVKT-LJAQVGFWSA-N	n.a.	n.a.	n.a.	422.45	-7.47	5.13	11.631	1.0	1.0	20.23	22.0	1.0	InChI=1S/C29H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-29(30)27-22-25-28-23-19-18-20-24-28/h28-30H,2-27H2,1H3/t29-/m0/s1	NOUDABILYBTVKT-LJAQVGFWSA-N	CCCCCCCCCCCCCCCCCCC[C@@H](CCCC1CCCCC1)O
NPC111951	AUXBUMVCOFRWNG-OAHLLOKOSA-N	n.a.	n.a.	n.a.	188.18	-1.358	2.821	2.582	2.0	2.0	40.46	6.0	0.0	InChI=1S/C24H26O6/c1-11(2)15-8-13-19-17(10-18(27-5)22(13)29-15)28-16-9-14(25)12-6-7-24(3,4)30-23(12)20(16)21(19)26/h9-11,15,25H,6-8H2,1-5H3/t15-/m1/s1	AUXBUMVCOFRWNG-OAHLLOKOSA-N	CC(C)[C@H]1Cc2c3c(cc(c2O1)OC)oc1cc(c2CCC(C)(C)Oc2c1c3=O)O
NPC111952	NRJCBPQELYLDFN-VCTMJJASSA-N	n.a.	CHEMBL430628	10814443	476.24	-4.362	2.74	2.667	8.0	1.0	116.2	6.0	3.0	InChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1	NRJCBPQELYLDFN-VCTMJJASSA-N	C=C1[C@H]2C[C@@H]3CC(=O)C(=C([C@H]([C@@H]([C@]2(C)[C@H](C[C@@H]1O)OC(=O)C)OC(=O)C)OC(=O)C)C3(C)C)C
NPC111953	KFFACXIEJNBDHX-XCJWAKNFSA-N	n.a.	n.a.	n.a.	1356.4	-2.931	0.652	1.384	33.0	17.0	519.02	22.0	10.0	InChI=1S/C63H72O33/c1-24-41(71)44(74)49(79)59(86-24)88-32-19-33(68)40-34(20-32)89-55(28-9-15-31(67)16-10-28)58(43(40)73)96-63-53(83)48(78)57(37(92-63)23-85-39(70)18-8-27-5-13-30(66)14-6-27)95-62-52(82)47(77)56(36(91-62)22-84-38(69)17-7-26-3-11-29(65)12-4-26)94-60-51(81)46(76)54(25(2)87-60)93-61-50(80)45(75)42(72)35(21-64)90-61/h3-20,24-25,35-37,41-42,44-54,56-57,59-68,71-72,74-83H,21-23H2,1-2H3/b17-7+,18-8+/t24-,25-,35-,36+,37-,41-,42-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54-,56+,57+,59+,60-,61-,62-,63+/m1/s1	KFFACXIEJNBDHX-XCJWAKNFSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](COC(=O)/C=C/c2ccc(cc2)O)O1)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](COC(=O)/C=C/c2ccc(cc2)O)O1)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O)O)O)O)O
NPC111956	NLGXAHIGTMHRGA-SKXWPKFWSA-N	n.a.	n.a.	n.a.	654.25	-2.196	-0.244	-0.412	15.0	9.0	237.45	10.0	5.0	InChI=1S/C31H42O15/c1-41-20-6-13(3-4-18(20)34)24-16-8-22(45-31-29(40)27(38)26(37)23(10-33)46-31)21(42-2)7-14(16)5-15(9-32)17(24)11-43-30-28(39)25(36)19(35)12-44-30/h3-4,6-8,15,17,19,23-40H,5,9-12H2,1-2H3/t15-,17-,19+,23+,24-,25-,26+,27-,28+,29+,30+,31+/m0/s1	NLGXAHIGTMHRGA-SKXWPKFWSA-N	COc1cc(ccc1O)[C@H]1c2cc(c(cc2C[C@@H](CO)[C@@H]1CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC111965	FMCDEBKDPYNHPK-UHEYQGPOSA-N	n.a.	n.a.	n.a.	606.19	-4.295	1.065	0.957	14.0	6.0	206.97	8.0	5.0	InChI=1S/C25H34O4/c1-17-9-12-21-24(2,3)13-6-14-25(21,4)20(17)11-10-18(16-26)7-5-8-19-15-22(27)29-23(19)28/h5,7-8,15-16,21,23,28H,6,9-14H2,1-4H3/b8-5+,18-7+/t21-,23+,25+/m0/s1	FMCDEBKDPYNHPK-UHEYQGPOSA-N	CC1=C(CC/C(=C\C=C\C2=CC(=O)O[C@H]2O)/C=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
NPC111967	RZQBBGYIEUNQIV-XBFCOCLRSA-N	n.a.	n.a.	91746618	220.15	-4.231	2.948	3.658	2.0	0.0	22.37	3.0	2.0	InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13+,14+/m1/s1	RZQBBGYIEUNQIV-XBFCOCLRSA-N	C=C[C@@]1(C)CC[C@@H]([C@H](C)c2ccc(C)o2)O1
NPC111969	CIUPXTYTXDYKRQ-KRWDZBQOSA-N	n.a.	CHEMBL3594097	n.a.	314.08	-3.644	2.383	2.431	6.0	3.0	96.22	1.0	4.0	InChI=1S/C17H14O6/c1-22-13-5-10-8(2-11(13)19)6-17(10)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3/t17-/m0/s1	CIUPXTYTXDYKRQ-KRWDZBQOSA-N	COc1cc2c(cc1O)C[C@@]12COc2cc(cc(c2C1=O)O)O
NPC111977	CRZUKDMWTZQWQG-JCRWQEGMSA-N	n.a.	n.a.	101394766	520.16	-3.228	0.877	1.328	12.0	5.0	181.44	8.0	4.0	InChI=1S/C25H28O12/c1-2-15-23(35-11-16-22(31)33-10-9-25(15,16)32)37-24-21(30)20(29)19(28)17(36-24)12-34-18(27)8-5-13-3-6-14(26)7-4-13/h2-8,11,15,17,19-21,23-24,26,28-30,32H,1,9-10,12H2/b8-5-/t15-,17+,19+,20-,21+,23-,24-,25+/m0/s1	CRZUKDMWTZQWQG-JCRWQEGMSA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCC[C@@]12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C\c2ccc(cc2)O)O1)O)O)O
NPC111981	UPUFWLLYIABQBF-JASYHDAHSA-N	n.a.	n.a.	10101796	786.26	-2.183	-0.297	-0.539	20.0	12.0	324.44	14.0	5.0	InChI=1S/C35H46O20/c1-14-24(43)31(54-34-27(46)26(45)25(44)21(12-36)51-34)28(47)35(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1	UPUFWLLYIABQBF-JASYHDAHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC111989	FWCXELAAYFYCSR-DCROTRPTSA-N	n.a.	n.a.	n.a.	432.32	-5.666	4.771	5.89	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21+,22+,23+,24+,25-,26-,27+/m0/s1	FWCXELAAYFYCSR-DCROTRPTSA-N	C[C@H]1CC[C@@]2([C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O)O2)OC1
NPC111991	XBINLYXLOLWNSB-ZRSLWSEBSA-N	n.a.	n.a.	101593061	348.19	-3.955	1.651	2.139	5.0	3.0	90.9	4.0	3.0	InChI=1S/C20H28O5/c1-12-4-5-15-19(2,7-6-16(23)20(15,3)11-21)18(12)14(22)8-13-9-17(24)25-10-13/h9,15-16,18,21,23H,1,4-8,10-11H2,2-3H3/t15-,16+,18-,19+,20-/m0/s1	XBINLYXLOLWNSB-ZRSLWSEBSA-N	C=C1CC[C@H]2[C@@](C)(CC[C@H]([C@@]2(C)CO)O)[C@@H]1C(=O)CC1=CC(=O)OC1
NPC111992	OONKKRRSPIDEBA-PWSUYJOCSA-N	n.a.	n.a.	91752839	218.17	-5.178	3.868	4.165	1.0	0.0	17.07	0.0	2.0	InChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3/t10-,12+/m1/s1	OONKKRRSPIDEBA-PWSUYJOCSA-N	CC(=C1C(=O)CC[C@@H](C)[C@@H]2CCC(=C12)C)C
NPC111993	MMAYTCMMKJYIAM-PHKAQXKASA-N	n.a.	n.a.	10361692	368.21	-3.836	3.858	4.0	5.0	1.0	54.56	4.0	6.0	InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1	MMAYTCMMKJYIAM-PHKAQXKASA-N	CC[C@H]1C[C@@H]2C[C@]3(c4c(CCN(C2)[C@@H]13)c1cc(ccc1[nH]4)OC)C(=O)OC
NPC112	Ligurobustoside N	[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL502885	10350139	754.27	-2.733	0.005	0.788	18.0	10.0	283.98	13.0	5.0	InChI=1S/C35H46O18/c1-15-24(41)25(42)27(44)34(48-15)52-30-16(2)49-35(28(45)26(30)43)53-32-29(46)33(47-12-11-17-3-7-19(37)8-4-17)50-22(14-36)31(32)51-23(40)10-6-18-5-9-20(38)21(39)13-18/h3-10,13,15-16,22,24-39,41-46H,11-12,14H2,1-2H3/b10-6+/t15-,16-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1	SQXKPAMOLXJEEU-FVCUGLHDSA-N	OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
NPC112006	WVHBHPATSLQXGC-UHFFFAOYSA-N	n.a.	n.a.	21965192	78.05	-1.764	2.1	2.044	0.0	0.0	0.0	0.0	1.0	InChI=1S/C6H6.C2H6O/c1-2-4-6-5-3-1;1-2-3/h1-6H;3H,2H2,1H3	WVHBHPATSLQXGC-UHFFFAOYSA-N	c1ccccc1.CCO
NPC112009	Gypensapogenin E	(2S)-2-(2-hydroxy-2-methylpropyl)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CHEMBL2313421	71517216	472.36	-4.857	4.904	5.501	4.0	3.0	73.83	3.0	5.0	InChI=1S/C30H48O4/c1-26(2,33)17-18-16-20(25(32)34-18)19-10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h16,18-19,21-24,31,33H,8-15,17H2,1-7H3/t18-,19-,21-,22+,23-,24+,28+,29-,30-/m1/s1	QDAUOBHGLHSXJU-CFJKEVLMSA-N	O=C1O[C@H](C=C1[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC(O)(C)C
NPC11201	DJFLHRMMRIDIKR-MVSUHLPPSA-N	n.a.	n.a.	10579219	586.24	-4.88	2.136	3.293	11.0	0.0	140.1	8.0	6.0	InChI=1S/C31H38O11/c1-16(32)39-21-22-27(3,4)38-15-30(22,12-9-20(34)36-7)19-8-11-28(5)23(18-10-13-37-14-18)41-26(35)25-31(28,42-25)29(19,6)24(21)40-17(2)33/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3/b12-9+/t19-,21+,22-,23-,24+,25+,28-,29-,30-,31+/m0/s1	DJFLHRMMRIDIKR-MVSUHLPPSA-N	CC(=O)O[C@@H]1[C@H]2C(C)(C)OC[C@@]2(/C=C/C(=O)OC)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4[C@@]3([C@]2(C)[C@@H]1OC(=O)C)O4
NPC112016	IKQKKJHNBJMDBL-TVMFGEKRSA-N	n.a.	n.a.	10550692	432.25	-3.81	1.658	2.463	6.0	1.0	97.74	10.0	1.0	InChI=1S/C25H36O6/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1	IKQKKJHNBJMDBL-TVMFGEKRSA-N	CC(=CC(=O)O/C=C/[C@H]1[C@H](CC(=O)C)C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)O)CO)C
NPC112017	BTXWOKJOAGWCSN-DKQHQUBKSA-N	n.a.	n.a.	13818995	470.38	-6.501	5.444	7.127	3.0	1.0	46.53	2.0	5.0	InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22+,23-,24+,28+,29-,30-,31+/m1/s1	BTXWOKJOAGWCSN-DKQHQUBKSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2C1)C(=O)OC
NPC11203	DKSGHWFSPWAVLA-JBISESRLSA-N	n.a.	n.a.	n.a.	324.1	-4.132	2.825	3.762	5.0	1.0	68.9	1.0	4.0	InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21-,22+,24-,25+/m1/s1	DKSGHWFSPWAVLA-JBISESRLSA-N	CC(=CC(=O)O[C@@H]1/C=C/[C@](C)(C/C=C(\CC[C@H]2[C@@]1(C)O2)/CO)CC[C@H](C(=C)C)O)C
NPC112035	NYJIMZRTBXHQKC-TWXJIKJLSA-N	n.a.	n.a.	101841596	1072.56	-4.706	3.111	4.077	19.0	5.0	246.05	16.0	9.0	InChI=1S/C57H84O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-57(54,56)64/h11-18,30-33,37-43,45-52,59,61-64H,19-29H2,1-10H3/b17-16+/t30-,31-,32-,33-,37+,38+,39-,40-,41-,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1	NYJIMZRTBXHQKC-TWXJIKJLSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)/C=C/c2ccccc2)O)C1)OC)O
NPC112038	Eurycomanone	n.a.	CHEMBL1171981	49798945	408.14	-3.648	-0.146	0.703	9.0	4.0	150.59	0.0	5.0	InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20+/m0/s1	UCUWZJWAQQRCOR-AIMGAIMTSA-N	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H](C3=C)O)O)O)C)O
NPC11204	YZFPNNWLFMOBPS-LGJXIASNSA-N	n.a.	n.a.	102273993	494.12	-3.203	2.494	2.998	10.0	7.0	184.98	9.0	3.0	InChI=1S/C23H36O16/c1-22(32)3-4-23(33)8(18(31)34-2)6-35-21(17(22)23)39-20-16(30)14(28)12(26)10(38-20)7-36-19-15(29)13(27)11(25)9(5-24)37-19/h6,9-17,19-21,24-30,32-33H,3-5,7H2,1-2H3/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19-,20+,21+,22+,23+/m1/s1	YZFPNNWLFMOBPS-LGJXIASNSA-N	C[C@@]1(CC[C@@]2(C(=CO[C@H](C12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C(=O)OC)O)O
NPC112045	JIAQZQOOHZCDKY-HDLBCVGZSA-N	n.a.	n.a.	10699983	710.23	-1.142	-1.941	-1.58	20.0	11.0	313.44	14.0	4.0	InChI=1S/C29H42O20/c1-42-12-5-11(6-13(43-2)18(12)35)3-4-17(34)46-26-20(37)15(8-31)48-29(26,10-33)49-28-24(41)22(39)25(16(9-32)45-28)47-27-23(40)21(38)19(36)14(7-30)44-27/h3-6,14-16,19-28,30-33,35-41H,7-10H2,1-2H3/b4-3+/t14-,15-,16-,19-,20-,21+,22-,23-,24-,25-,26+,27+,28-,29+/m1/s1	JIAQZQOOHZCDKY-HDLBCVGZSA-N	COc1cc(/C=C/C(=O)O[C@H]2[C@@H]([C@@H](CO)O[C@@]2(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O)cc(c1O)OC
NPC11205	UEBIBJSWHIZNCA-BGPUAMRSSA-N	n.a.	n.a.	100941543	1210.63	-2.583	1.934	1.61	26.0	16.0	415.98	18.0	9.0	InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-50-45(73)41(69)37(65)28(19-59)77-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52+,53-,55-,56+,57+,58-/m0/s1	UEBIBJSWHIZNCA-BGPUAMRSSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC112054	QHTWGWYDUIEBIJ-QMBRQUTQSA-N	n.a.	n.a.	n.a.	942.52	-3.336	3.241	3.229	18.0	10.0	283.98	10.0	8.0	InChI=1S/C48H78O18/c1-21(2)17-23-18-48(59,43(58)61-23)25-11-15-46(7)24(25)9-10-29-45(6)14-13-30(44(4,5)28(45)12-16-47(29,46)8)64-42-39(66-40-36(56)34(54)31(51)22(3)60-40)38(33(53)27(20-50)63-42)65-41-37(57)35(55)32(52)26(19-49)62-41/h17,22-42,49-57,59H,9-16,18-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42-,45-,46+,47+,48-/m0/s1	QHTWGWYDUIEBIJ-QMBRQUTQSA-N	CC(=C[C@@H]1C[C@]([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](C(C)(C)[C@H]4CC[C@@]32C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)(C(=O)O1)O)C
NPC112062	MIQIFBIWUBAPTB-WNRLEAPDSA-N	n.a.	n.a.	441760	606.45	-5.677	3.877	5.287	3.0	0.0	15.71	0.0	15.0	InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/t24-,25+,29-,30?,31?,32-,33-,34?,35+,36+,37+,38-,39-,40+,41-,42+/m1/s1	MIQIFBIWUBAPTB-WNRLEAPDSA-N	C[C@]12CCC[C@]34[C@@H]2CC[C@@]25C[C@@]6(CC[C@@]78[C@@H]9C=C%10C%11=C(CC[C@]%10(CC79)[C@@H]8O6)[C@@]6(C)C[C@@H](C%11)CN(C)C6)[C@@H](CC2C4N(C)C1)C[C@@H]35
NPC112065	LOBTUTHTMBAWQV-VRRLNDPFSA-N	n.a.	n.a.	n.a.	392.22	-3.75	2.501	3.515	6.0	2.0	93.06	2.0	2.0	InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/t17-,18+,19+,20-,22-/m1/s1	LOBTUTHTMBAWQV-VRRLNDPFSA-N	CC1=CCC[C@](C)([C@H](C[C@@H]2C(=C)C(=O)O[C@H]2[C@H](C(=CCC1)C)OC(=O)C)O)O
NPC112068	Methyl 3,4-Dihydroxy-5-Methoxybenzoate	methyl 3,4-dihydroxy-5-methoxybenzoate	CHEMBL1933687	99622	198.05	-1.845	2.522	1.329	5.0	2.0	75.99	3.0	1.0	InChI=1S/C9H10O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,10-11H,1-2H3	LVVUKXKEXOTUPV-UHFFFAOYSA-N	COC(=O)c1cc(OC)c(c(c1)O)O
NPC112095	UMYQBHPZRJMMMT-NADMACSMSA-N	n.a.	n.a.	n.a.	424.2	-1.242	1.189	0.281	9.0	0.0	100.66	2.0	4.0	InChI=1S/C21H30NO8/c1-12-10-21(13(2)28-21)19(25)27-16-7-9-22(5)8-6-15(18(16)30-22)26-11-17(24)20(12,4)29-14(3)23/h6,12-13,16,18H,7-11H2,1-5H3/q+1/t12-,13+,16-,18-,20-,21+,22+/m0/s1	UMYQBHPZRJMMMT-NADMACSMSA-N	C[C@H]1C[C@@]2([C@@H](C)O2)C(=O)O[C@H]2CC[N@@+]3(C)CC=C([C@@H]2O3)OCC(=O)[C@@]1(C)OC(=O)C
NPC112099	IMIAOSAKRWYJIZ-UHFFFAOYSA-N	n.a.	n.a.	46173954	234.16	-4.092	3.23	3.249	2.0	1.0	29.46	1.0	3.0	InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3	IMIAOSAKRWYJIZ-UHFFFAOYSA-N	C=C(C)C1CCC2(C)CCC3C(=C)C2(C1O3)O
NPC112106	USNOOKRGSWSEEX-KTTGHLHTSA-N	n.a.	n.a.	11968617	912.51	-3.813	2.185	2.547	17.0	10.0	274.75	9.0	8.0	InChI=1S/C47H76O17/c1-21-30(49)33(52)37(56)40(60-21)64-42(58)47-15-10-23-22(24(47)18-43(2,3)16-17-47)8-9-28-45(23,6)13-11-27-44(4,5)29(12-14-46(27,28)7)63-41-38(57)35(54)32(51)26(62-41)20-59-39-36(55)34(53)31(50)25(19-48)61-39/h21,24-41,48-57H,8-20H2,1-7H3/t21-,24?,25-,26-,27?,28?,29?,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,45+,46+,47-/m1/s1	USNOOKRGSWSEEX-KTTGHLHTSA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]12CCC3=C(CCC4[C@@]3(C)CCC3C(C)(C)C(CC[C@]43C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O3)O)O)O)C2CC(C)(C)CC1)O)O)O
NPC112117	KKLOCFOZPFGVBB-UHFFFAOYSA-N	n.a.	n.a.	5317648	322.12	-3.502	4.058	4.834	4.0	2.0	58.92	1.0	4.0	InChI=1S/C20H18O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3	KKLOCFOZPFGVBB-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc(C3=Cc4ccc(cc4OC3)O)c2O)O1
NPC11212	FSLWKIHHQUNBQK-AKZLODSSSA-N	n.a.	n.a.	15559800	286.23	-5.47	3.996	4.499	1.0	0.0	17.07	1.0	4.0	InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1	FSLWKIHHQUNBQK-AKZLODSSSA-N	C/C(=C\CO)/CC[C@H]1C(=C)CC[C@H]2[C@](C)(CCC[C@]12C)C=O
NPC112147	RKWHWFONKJEUEF-AVPDHNOJSA-O	n.a.	n.a.	12303203	449.11	-2.967	0.534	0.492	11.0	8.0	191.6	4.0	4.0	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21?/m1/s1	RKWHWFONKJEUEF-AVPDHNOJSA-O	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC112156	GVUJMEFPDAUWMK-RKQHYHRCSA-N	n.a.	n.a.	102392053	316.12	-0.838	-0.055	-0.262	8.0	4.0	117.84	5.0	2.0	InChI=1S/C14H20O8/c1-19-7-3-4-8(9(5-7)20-2)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1	GVUJMEFPDAUWMK-RKQHYHRCSA-N	COc1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC112163	RVSYWRBZSPBTQV-XGCRTBRBSA-N	n.a.	n.a.	24883570	479.29	-3.361	1.114	1.058	8.0	2.0	97.69	7.0	6.0	InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24-,25+,26?/m0/s1	RVSYWRBZSPBTQV-XGCRTBRBSA-N	CCN1C[C@@]2(CCC(C34C5CC6[C@H](C[C@@](C5C6OC(=O)C)(C(C(C23)OC)C14)O)OC)O)COC
NPC112172	GVZVHYFESLXAML-YRNVUSSQSA-N	n.a.	n.a.	12314123	327.18	-4.154	3.445	3.76	4.0	1.0	41.93	7.0	2.0	InChI=1S/C20H25NO3/c1-21(2)14-13-16-8-12-19(24-4)20(22)18(16)11-7-15-5-9-17(23-3)10-6-15/h5-12,22H,13-14H2,1-4H3/b11-7+	GVZVHYFESLXAML-YRNVUSSQSA-N	CN(C)CCc1ccc(c(c1/C=C/c1ccc(cc1)OC)O)OC
NPC112181	XRBIHOLQAKITPP-SBHAEUEKSA-N	n.a.	n.a.	197775	383.14	-3.723	2.747	2.116	7.0	0.0	58.62	1.0	6.0	InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1	XRBIHOLQAKITPP-SBHAEUEKSA-N	CN1CCc2cc3c(cc2[C@@H]2[C@H]1c1ccc4c(c1[C@@H](OC)O2)OCO4)OCO3
NPC112192	Loureirin A	3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one	CHEMBL253779	5319081	286.12	-4.063	3.217	3.088	4.0	1.0	55.76	6.0	2.0	InChI=1S/C17H18O4/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-5,7-9,11,18H,6,10H2,1-2H3	RSAIVLRELNGZEY-UHFFFAOYSA-N	COc1ccc(CCC(=O)c2ccc(cc2)O)c(c1)OC
NPC112196	MJWKMORBWQZWOT-UHFFFAOYSA-N	n.a.	n.a.	40923	128.12	-1.925	2.213	2.392	1.0	1.0	20.23	5.0	0.0	InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3	MJWKMORBWQZWOT-UHFFFAOYSA-N	C=CCCC(CCC)O
NPC112206	Stepharanine	3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol	CHEMBL251229	10358881	324.12	-4.826	3.389	3.361	5.0	2.0	62.8	2.0	4.0	InChI=1S/C19H17NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,7-10H,5-6H2,1-2H3,(H-,21,22)/p+1	BENXORZPKXUGMY-UHFFFAOYSA-O	COc1cc2CC[n+]3cc4c(ccc(c4OC)O)cc3-c2cc1O
NPC112211	ZNCAVCXWFNHVHF-YLVKXZTISA-N	n.a.	n.a.	n.a.	1874.19	-3.091	1.621	3.192	52.0	29.0	877.36	20.0	14.0	InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)98)71(112)129-67-65-43(16-122-76(117)23-11-36(91)53(102)58(107)45(23)47-25(78(119)127-65)13-38(93)55(104)60(47)109)124-81(69(67)131-73(114)20-5-32(87)51(100)33(88)6-20)134-75(116)22-9-41(96)64(42(97)10-22)126-63-27(15-40(95)57(106)62(63)111)80(121)132-70-68(130-72(113)19-3-30(85)50(99)31(86)4-19)66-44(125-82(70)133-74(115)21-7-34(89)52(101)35(90)8-21)17-123-77(118)24-12-37(92)54(103)59(108)46(24)48-26(79(120)128-66)14-39(94)56(105)61(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1	ZNCAVCXWFNHVHF-YLVKXZTISA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O
NPC112212	IZUAHIQVPWUNPB-LZCIXORASA-N	n.a.	n.a.	n.a.	448.07	-3.952	3.014	3.647	5.0	0.0	61.83	8.0	1.0	InChI=1S/C19H26BrClO5/c1-5-7-8-9-16-19(25-13(4)23)10-15(21)18(24-12(3)22)11-17(26-16)14(20)6-2/h1,7-8,14-19H,6,9-11H2,2-4H3/b8-7+/t14-,15-,16-,17+,18-,19+/m0/s1	IZUAHIQVPWUNPB-LZCIXORASA-N	C#C/C=C/C[C@H]1[C@@H](C[C@@H]([C@H](C[C@H]([C@H](CC)Br)O1)OC(=O)C)Cl)OC(=O)C
NPC112215	DGNOHOXRWCCDLK-UHFFFAOYSA-N	n.a.	n.a.	10643	442.38	-5.255	5.209	6.787	2.0	2.0	40.46	0.0	5.0	InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)16-19(25-4)15(21)13-10-14(23-2)18(24-3)20(26-5)17(13)27-16/h6-10H,1-5H3	DGNOHOXRWCCDLK-UHFFFAOYSA-N	COc1ccc(cc1)c1c(c(=O)c2cc(c(c(c2o1)OC)OC)OC)OC
NPC112216	Orthosiphol J	[(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,3,9-triacetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate	CHEMBL502992	10438744	612.26	-4.481	1.733	3.336	11.0	1.0	159.57	10.0	4.0	InChI=1S/C33H40O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,22-27,40H,1,15-16H2,2-8H3/t22-,23+,24-,25+,26+,27-,31-,32-,33-/m0/s1	HOFNFIRZXJMXPW-LEWITGLZSA-N	C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C
NPC112220	PEFASEPMJYRQBW-UHFFFAOYSA-N	n.a.	n.a.	5351997	740.22	-3.813	0.917	-1.216	19.0	11.0	308.12	8.0	6.0	InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3	PEFASEPMJYRQBW-UHFFFAOYSA-N	CC1C(C(C(C(OCC2C(C(C(C(O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)OC2C(C(C(C(C)O2)O)O)O)O)O)O)O)O1)O)O)O
NPC112224	(2S,3S)-2-Amino-3-Hydroxybutanedioic Acid	(2S,3S)-2-amino-3-hydroxybutanedioic acid	CHEMBL1231330	443239	149.03	-0.321	-1.792	-2.599	6.0	5.0	120.85	3.0	0.0	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1	YYLQUHNPNCGKJQ-LWMBPPNESA-N	[C@H]([C@@H](C(=O)O)O)(C(=O)O)N
NPC112230	RHGSFCCCOFIJLD-HXBCMNQYSA-N	n.a.	n.a.	n.a.	394.16	-4.047	2.66	2.828	8.0	2.0	103.68	7.0	4.0	InChI=1S/C20H26O8/c1-3-24-14-9-13-15-19(27-14)26-10-20(15,23)17(25-4-2)16(13)28-18(22)11-5-7-12(21)8-6-11/h5-8,13-17,19,21,23H,3-4,9-10H2,1-2H3/t13-,14-,15-,16+,17+,19+,20-/m1/s1	RHGSFCCCOFIJLD-HXBCMNQYSA-N	CCO[C@H]1C[C@@H]2[C@@H]3[C@@H](OC[C@@]3([C@H]([C@H]2OC(=O)c2ccc(cc2)O)OCC)O)O1
NPC112236	VJUBMORWJMSGDS-JNRDVGFFSA-N	n.a.	n.a.	12967200	410.14	-3.096	1.207	1.486	7.0	1.0	106.97	5.0	4.0	InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17-,20+,21-,22-/m0/s1	VJUBMORWJMSGDS-JNRDVGFFSA-N	CC1=C2C(=O)C[C@@H](C=O)[C@@H]2[C@@H]2[C@H](C(=C)C(=O)O2)[C@H](C1)OC(=O)Cc1ccc(cc1)O
NPC112237	4-[(1S)-3-(1,3-Benzodioxol-5-Yl)-1-Hydroxypropyl]Benzene-1,3-Diol	4-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxypropyl]benzene-1,3-diol	CHEMBL1909923	57403255	288.1	-3.024	2.806	2.16	5.0	3.0	79.15	4.0	3.0	InChI=1S/C16H16O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,13,17-19H,1,5,9H2/t13-/m0/s1	CWAZIFFOONOPTR-ZDUSSCGKSA-N	Oc1ccc(c(c1)O)[C@H](CCc1ccc2c(c1)OCO2)O
NPC112240	KRYURACLPUIPBO-UHFFFAOYSA-N	n.a.	n.a.	5319799	150.08	-0.213	-0.141	-0.496	3.0	0.0	34.89	0.0	2.0	InChI=1S/C8H10N2O/c1-6-5-10-4-2-3-7(10)9-8(6)11/h5H,2-4H2,1H3	KRYURACLPUIPBO-UHFFFAOYSA-N	Cc1cn2CCCc2nc1=O
NPC112242	Undecanol	undecan-1-ol	CHEMBL444525	8184	172.18	-3.931	3.329	4.294	1.0	1.0	20.23	9.0	0.0	InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3	KJIOQYGWTQBHNH-UHFFFAOYSA-N	CCCCCCCCCCCO
NPC112248	QFVABPQXILXPJL-CONSDPRKSA-N	n.a.	n.a.	10055201	666.33	-4.98	3.989	5.824	9.0	0.0	71.09	10.0	7.0	InChI=1S/C40H46N2O7/c1-41-15-13-24-18-32(43-3)33(44-4)21-27(24)30(41)17-23-9-11-26(12-10-23)49-38-29-20-31-36-25(14-16-42(31)2)19-34(45-5)39(47-7)37(36)28(29)22-35(46-6)40(38)48-8/h9-12,18-19,21-22,30-31H,13-17,20H2,1-8H3/t30-,31-/m0/s1	QFVABPQXILXPJL-CONSDPRKSA-N	CN1CCc2cc(c(cc2[C@@H]1Cc1ccc(cc1)Oc1c2C[C@H]3c4c(CCN3C)cc(c(c4-c2cc(c1OC)OC)OC)OC)OC)OC
NPC112250	WBAHMTIAWQBQFK-OYYCTLBBSA-N	n.a.	n.a.	102034150	526.26	-4.532	2.307	3.782	8.0	1.0	116.2	9.0	4.0	InChI=1S/C30H38O8/c1-16(2)13-21-22(33)15-28(6)25(36-18(4)31)23-24(38-26(34)20-11-9-8-10-12-20)17(3)14-30(23,35)27(29(21,28)7)37-19(5)32/h8-12,17,21,23-25,27,35H,1,13-15H2,2-7H3/t17-,21+,23+,24-,25+,27+,28-,29+,30+/m0/s1	WBAHMTIAWQBQFK-OYYCTLBBSA-N	C=C(C)C[C@@H]1C(=O)C[C@@]2(C)[C@@H]([C@H]3[C@H]([C@@H](C)C[C@@]3([C@@H]([C@@]12C)OC(=O)C)O)OC(=O)c1ccccc1)OC(=O)C
NPC112274	URTQATADKAKTAX-RFJPXPNDSA-N	n.a.	CHEMBL450607	10462472	706.39	-4.534	2.648	2.489	12.0	6.0	176.76	4.0	8.0	InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1	URTQATADKAKTAX-RFJPXPNDSA-N	O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C
NPC112280	PQNTWKDHNSWVPU-ZERAPVRWSA-N	n.a.	n.a.	n.a.	468.4	-7.121	5.729	8.495	2.0	0.0	26.3	6.0	5.0	InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24+,25-,26-,27-,29+,30-,31+,32-/m0/s1	PQNTWKDHNSWVPU-ZERAPVRWSA-N	CC(=CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)C)C
NPC112287	PYNBPBFJIFSMEA-TUKIKUTGSA-N	n.a.	n.a.	23426772	220.18	-3.555	3.328	3.898	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H24O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11,14,16H,5-6,8-9H2,1-4H3/t11-,14-,15+/m0/s1	PYNBPBFJIFSMEA-TUKIKUTGSA-N	CC1=CC[C@]2(C)[C@@H](C)C[C@@H](C(=C2CC1)C)O
NPC112294	OKYQPZWHWUYPGE-KUHUBIRLSA-N	n.a.	n.a.	n.a.	162.14	-3.791	3.53	4.146	0.0	0.0	0.0	0.0	3.0	InChI=1S/C19H18O7/c1-19(23,8-20)14-6-10-12(25-14)7-13(24-2)15-16(22)9-4-3-5-11(21)17(9)26-18(10)15/h3-5,7,14,20-21,23H,6,8H2,1-2H3/t14-,19+/m1/s1	OKYQPZWHWUYPGE-KUHUBIRLSA-N	C[C@](CO)([C@H]1Cc2c(cc(c3c(=O)c4cccc(c4oc23)O)OC)O1)O
NPC112318	CKESVQPODPXKGQ-UHFFFAOYSA-M	n.a.	n.a.	24848106	287.12	-2.742	1.866	1.671	5.0	1.0	68.54	6.0	2.0	InChI=1S/C13H16NO5.C7H8N4O2.Hg.Na.2H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);3H,1-2H3,(H,8,9);;;2*1H2/q;;;+1;;/p-1	CKESVQPODPXKGQ-UHFFFAOYSA-M	[CH2]C(CN=C(c1ccccc1OCC(=O)[O-])O)OC.Cn1c2c(c(=O)n(C)c1=O)nc[nH]2.[Hg].[Na+].O.O
NPC11232	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	n.a.	n.a.	441960	222.2	-3.731	4.339	3.679	1.0	1.0	20.23	1.0	2.0	InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	CC(C)([C@@H]1Cc2c(cc3c(c(=O)cc(CO)o3)c2OC)O1)O
NPC112320	WGIMXKDCVCTHGW-UHFFFAOYSA-N	n.a.	n.a.	67330	288.23	-3.944	3.294	4.145	4.0	1.0	55.76	16.0	0.0	InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-16(18)20-15-14-19-13-12-17/h17H,2-15H2,1H3	WGIMXKDCVCTHGW-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)OCCOCCO
NPC112352	ABYPRQZHTBVDLB-PPCHTBMASA-N	n.a.	n.a.	n.a.	896.51	-4.27	3.659	3.767	16.0	9.0	254.52	8.0	8.0	InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,18-16-45(23,46)7)41(57)63-39-36(56)34(54)32(52)26(20-48)60-39/h9,22,24-40,48-56H,10-21H2,1-8H3/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1	ABYPRQZHTBVDLB-PPCHTBMASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C1(C)C)O)O)O)O)O
NPC112355	MNZIBUQUXCOKHC-GMWCSNPESA-N	n.a.	n.a.	14587421	488.33	-4.744	5.342	7.772	3.0	2.0	49.69	8.0	4.0	InChI=1S/C33H44O3/c1-7-10-23-12-14-28(34)27(20-23)24-13-15-29(25(21-24)11-8-2)36-33(6)18-9-17-32(5)19-16-26(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,26,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t26-,30-,32-,33-/m1/s1	MNZIBUQUXCOKHC-GMWCSNPESA-N	C=CCc1ccc(c(c1)c1ccc(c(CC=C)c1)O[C@]1(C)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O)O
NPC112358	BOJKFRKNLSCGHY-KKFGZBDXSA-N	n.a.	n.a.	64985	390.2	-3.576	1.637	1.934	6.0	3.0	104.06	3.0	4.0	InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17?,20-,21?,22-/m1/s1	BOJKFRKNLSCGHY-KKFGZBDXSA-N	CC1=C[C@@H]2[C@](CC(=C[C@H]3C4C(C)(C)C4(C[C@@H](C)[C@]23O)OC(=O)C)CO)(C1=O)O
NPC11236	WPEUBFLVMPDJMI-SCZZXKLOSA-N	n.a.	n.a.	n.a.	214.08	-0.165	-0.227	-0.622	5.0	4.0	90.15	4.0	1.0	InChI=1S/C10H14O5/c1-15-9-3-2-6(4-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m1/s1	WPEUBFLVMPDJMI-SCZZXKLOSA-N	COc1ccc(cc1O)[C@@H]([C@@H](CO)O)O
NPC112361	PUOQHFWXBKTHST-RDHWLSTBSA-N	n.a.	n.a.	91668494	632.39	-3.927	4.364	4.852	9.0	5.0	153.75	4.0	6.0	InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/p-2/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29+,33+,34-,35+,36-/m1/s1	PUOQHFWXBKTHST-RDHWLSTBSA-N	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)[C@@H]2[C@H]1C)C(=O)[O-])C(=O)[O-]
NPC112363	Isosorbide Mononitrate	[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate	CHEMBL1311	27661	191.04	-1.001	0.783	0.391	7.0	1.0	91.06	2.0	2.0	InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1	YWXYYJSYQOXTPL-SLPGGIOYSA-N	O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
NPC112366	TZGVFIUHMSTOAN-YDHSONRDSA-N	n.a.	n.a.	n.a.	1152.56	-2.156	0.168	-0.788	26.0	17.0	434.82	14.0	9.0	InChI=1S/C54H88O26/c1-20-9-10-54(49(71)72)12-11-52(5)22(30(54)21(20)2)7-8-29-50(3)13-24(75-47-41(69)37(65)33(61)27(17-57)78-47)44(80-48-42(70)38(66)34(62)28(18-58)79-48)51(4,19-73-45-39(67)35(63)31(59)25(15-55)76-45)43(50)23(14-53(29,52)6)74-46-40(68)36(64)32(60)26(16-56)77-46/h7,20-21,23-48,55-70H,8-19H2,1-6H3,(H,71,72)/t20-,21+,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48+,50-,51+,52-,53-,54+/m1/s1	TZGVFIUHMSTOAN-YDHSONRDSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@@H](CO)O6)O)O)O)[C@@H]5[C@@H](C[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC112367	NFOLVAGTJPDWEQ-JURULQHISA-N	n.a.	n.a.	24847964	339.22	-4.61	3.633	3.932	3.0	0.0	29.54	9.0	2.0	InChI=1S/C22H29NO2.C9H8O4.C8H10N4O2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h6-15,18H,5,16-17H2,1-4H3;2-5H,1H3,(H,11,12);4H,1-3H3;1H/t18-,22-;;;/m1.../s1	NFOLVAGTJPDWEQ-JURULQHISA-N	CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1.CC(=O)Oc1ccccc1C(=O)O.Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cl
NPC112368	QDFJNOVWEADTGJ-NHYWBVRUSA-N	n.a.	n.a.	23259931	286.08	-3.879	2.445	2.325	5.0	2.0	68.15	1.0	4.0	InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3/t11-,15-/m0/s1	QDFJNOVWEADTGJ-NHYWBVRUSA-N	COc1ccc2[C@H]3[C@@H](COc2c1O)c1ccc(cc1O3)O
NPC112373	Evocarpine	1-methyl-2-[(Z)-tridec-7-enyl]quinolin-4-one	CHEMBL1643851	5319779	339.26	-3.065	4.367	6.143	2.0	0.0	22.0	11.0	2.0	InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,14-15,17-19H,3-6,9-13,16H2,1-2H3/b8-7-	GXRKDSSARDBYHW-FPLPWBNLSA-N	CCCCC/C=C\CCCCCCc1cc(=O)c2c(n1C)cccc2
NPC112379	LZPGYZAPTONPJS-YEGDJMBSSA-N	n.a.	n.a.	14194115	440.37	-6.235	5.429	6.988	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-23,31H,10-18H2,1-8H3/t20-,21-,22-,23-,27+,28+,29+,30-/m0/s1	LZPGYZAPTONPJS-YEGDJMBSSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](CC(=O)[C@]43C)O)[C@@H]2C1
NPC112389	SHPCBRSOJXQRDY-RKLFNRSMSA-N	n.a.	n.a.	10930068	602.13	-4.661	0.457	1.557	15.0	9.0	253.13	7.0	5.0	InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2/t19-,21+,24+,25-,26+,28+/m0/s1	SHPCBRSOJXQRDY-RKLFNRSMSA-N	c1cc(c(cc1[C@@H]1CC(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O)O)O)O
NPC112394	LUSOAMBDAXTEBX-UHFFFAOYSA-N	n.a.	n.a.	5322075	302.08	-3.354	1.947	1.788	6.0	3.0	96.22	2.0	3.0	InChI=1S/C16H14O6/c1-21-12-5-8(17)6-13-16(12)11(20)7-14(22-13)15-9(18)3-2-4-10(15)19/h2-6,14,17-19H,7H2,1H3	LUSOAMBDAXTEBX-UHFFFAOYSA-N	COc1cc(cc2c1C(=O)CC(c1c(cccc1O)O)O2)O
NPC112398	Lupinine	[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol	CHEMBL459397	91461	169.15	-0.503	0.874	0.651	2.0	1.0	23.47	1.0	2.0	InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/p+1/t9-,10+/m0/s1	HDVAWXXJVMJBAR-VHSXEESVSA-N	C1CC[NH+]2CCC[C@@H](CO)[C@H]2C1
NPC112400	WTZRMMRIVFYQRE-RTDYXZJNSA-N	n.a.	n.a.	24866793	768.5	-4.149	4.236	4.337	12.0	8.0	198.76	9.0	6.0	InChI=1S/C42H72O12/c1-21(2)11-10-16-41(8,50)24-14-18-40(7)23(24)12-13-26-39(6)17-15-29(38(4,5)27(39)19-28(44)42(26,40)9)53-37-35(33(48)31(46)25(20-43)52-37)54-36-34(49)32(47)30(45)22(3)51-36/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-/m0/s1	WTZRMMRIVFYQRE-RTDYXZJNSA-N	CC(=CCC[C@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3C[C@@H]([C@@]21C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC112413	HBHVCPGEAYWNOG-DIKDMFKNSA-N	n.a.	n.a.	9889962	190.11	-1.074	-1.871	-3.637	7.0	8.0	145.45	6.0	0.0	InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-11(24)6-13(14)31-19(20)8-2-9(22)4-10(23)3-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19?,20+,21-/m0/s1	HBHVCPGEAYWNOG-DIKDMFKNSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1C(=O)c2c(cc(cc2OC1c1cc(cc(c1)O)O)O)O)O)O)O
NPC112427	PWKAOCFHVQSLLU-SNAWJCMRSA-N	n.a.	n.a.	44603263	185.11	-0.936	1.037	1.044	4.0	0.0	55.73	6.0	0.0	InChI=1S/C9H15NO3/c1-7(2)6-10-8(11)4-5-9(12)13-3/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+	PWKAOCFHVQSLLU-SNAWJCMRSA-N	CC(C)CN=C(/C=C/C(=O)OC)O
NPC112428	FCMJFKBUUKKQQA-VINFDWDVSA-N	n.a.	n.a.	n.a.	580.14	-2.776	-0.35	-0.407	15.0	11.0	271.2	4.0	5.0	InChI=1S/C15H26O3/c1-6-15(5,18)11-9-13(16)12(2)8-7-10-14(3,4)17/h6-7,10,13,16-18H,1-2,8-9,11H2,3-5H3/b10-7+/t13-,15-/m1/s1	FCMJFKBUUKKQQA-VINFDWDVSA-N	C=C[C@](C)(CC[C@H](C(=C)C/C=C/C(C)(C)O)O)O
NPC112438	BTSHIWNGQGFPHJ-XODVFGJGSA-N	n.a.	n.a.	11972471	822.29	-4.429	0.812	1.88	19.0	10.0	297.12	11.0	6.0	InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-39-31(49)28(46)25(43)22(13-40)55-39)12-20(41)23-26(44)36(34(56-35(19)23)17-7-9-18(51-5)10-8-17)58-38-32(50)29(47)33(16(4)53-38)57-37-30(48)27(45)24(42)15(3)52-37/h6-10,12,15-16,22,24-25,27-33,37-43,45-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25+,27+,28-,29-,30+,31+,32+,33-,37-,38-,39+/m0/s1	BTSHIWNGQGFPHJ-XODVFGJGSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC112439	UCQHFDKBUHCAFR-ILXRZTDVSA-N	n.a.	n.a.	56927990	204.19	-5.155	4.89	5.703	0.0	0.0	0.0	4.0	2.0	InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1	UCQHFDKBUHCAFR-ILXRZTDVSA-N	CC(=CCC[C@@H](C)[C@]12CC=C(C)[C@@H]2C1)C
NPC112440	BXQFYOAXAWOHAM-GFTPSHMBSA-N	n.a.	n.a.	n.a.	624.21	-2.112	-0.129	0.653	15.0	9.0	245.29	11.0	4.0	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-26-25(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-28(39)27(26)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29+/m0/s1	BXQFYOAXAWOHAM-GFTPSHMBSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1OCCc1ccc(c(c1)O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O
NPC112449	AXUADEXBLHHYAJ-KGSGWQTPSA-N	n.a.	n.a.	25245391	218.17	-4.755	3.771	4.079	1.0	0.0	17.07	2.0	1.0	InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1	AXUADEXBLHHYAJ-KGSGWQTPSA-N	C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C=O)/C
NPC112454	Celastrol	(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid	CHEMBL301982	122724	450.28	-3.468	3.34	5.281	4.0	3.0	77.76	1.0	5.0	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1	KQJSQWZMSAGSHN-JJWQIEBTSA-N	O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C
NPC11246	QQJNIQAYUUHBGC-LSDHHAIUSA-N	n.a.	n.a.	10249666	388.15	-4.528	2.957	2.637	7.0	2.0	94.45	7.0	3.0	InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)7-15-14(11-28-21(15)24)6-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m0/s1	QQJNIQAYUUHBGC-LSDHHAIUSA-N	COc1cc(ccc1O)C[C@@H]1[C@@H](Cc2cc(c(c(c2)OC)O)OC)COC1=O
NPC112463	29-Hydroxy-3-Oxo-D:A Friedooleanan-28-Oic Acid	(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-hydroxy-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid	CHEMBL460336	44566791	458.34	-4.368	3.3	3.986	4.0	2.0	74.6	1.0	5.0	InChI=1S/C29H46O4/c1-18-19(30)7-8-20-25(18,3)10-9-21-26(20,4)12-13-28(6)22-17-24(2,33)11-15-29(22,23(31)32)16-14-27(21,28)5/h18,20-22,33H,7-17H2,1-6H3,(H,31,32)/t18-,20+,21-,22-,24+,25+,26-,27+,28-,29-/m0/s1	ZIUMAJPDXROLOY-XLWXAZOTSA-N	C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CC[C@@]3(CC[C@]12C)C(=O)O)O
NPC112487	BZSRMEUSTLPXED-XEIVUJTBSA-N	n.a.	n.a.	101062514	712.22	-2.158	-0.145	-0.199	18.0	9.0	280.82	14.0	5.0	InChI=1S/C32H40O18/c33-11-17-20(37)22(39)23(40)30(44-17)47-26-24(41)25(46-28(42)15-7-3-1-4-8-15)19(13-35)45-31(26)50-32(14-36)27(21(38)18(12-34)49-32)48-29(43)16-9-5-2-6-10-16/h1-10,17-27,30-31,33-41H,11-14H2/t17-,18-,19-,20-,21-,22+,23-,24+,25-,26-,27+,30+,31-,32+/m1/s1	BZSRMEUSTLPXED-XEIVUJTBSA-N	c1ccc(cc1)C(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1ccccc1
NPC112492	Gleditsia Saponin C	[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL504224	44584163	1964.94	-2.528	1.298	2.398	43.0	22.0	662.41	34.0	13.0	InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,45+,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-,82-,83-,84+,85-,89+,90+,91-,92+,93+,94+/m0/s1	SPFLAGMYUISNQO-HWAXQYJXSA-N	OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]([C@@H]1O)C
NPC112498	STHQIPXYCDNWIY-ONLDKOTESA-N	n.a.	n.a.	101875572	418.11	-1.164	-0.841	-0.811	12.0	5.0	189.28	5.0	3.0	InChI=1S/C17H22O12/c1-5-8-15(29-16-12(22)11(21)10(20)7(3-18)28-16)27-4-6(14(24)26-2)17(8,25)13(23)9(5)19/h4,7-8,10-12,15-16,18-22,25H,3H2,1-2H3/t7-,8+,10-,11+,12-,15+,16+,17+/m1/s1	STHQIPXYCDNWIY-ONLDKOTESA-N	CC1=C(C(=O)[C@@]2(C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)O)O
NPC11250	18-Oxoferruginol	(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde	CHEMBL1277662	52946772	300.21	-4.704	4.064	4.267	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,19-,20+/m0/s1	BYISLTMARMJFNI-SLFFLAALSA-N	O=C[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C
NPC112504	HSWIRQIYASIOBE-UHFFFAOYSA-N	n.a.	n.a.	318730	432.11	-3.504	1.396	1.058	10.0	6.0	173.98	3.0	4.0	InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3	HSWIRQIYASIOBE-UHFFFAOYSA-N	Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1OC1C(C(C(C(CO)O1)O)O)O)O)C2=O
NPC112506	YBKKAGOLXZOIRX-ICPRFOGGSA-N	n.a.	n.a.	n.a.	668.27	-2.834	1.038	2.121	15.0	1.0	204.33	12.0	3.0	InChI=1S/C32H44O15/c1-13-12-31(46-21(9)38)22(24(13)41-16(4)33)25(42-17(5)34)14(2)26(43-18(6)35)27(44-19(7)36)29(45-20(8)37)30(10,11)28-23(39)15(3)32(31,40)47-28/h13,15,22,24-29,40H,2,12H2,1,3-11H3/t13-,15-,22+,24-,25-,26+,27+,28-,29+,31+,32+/m0/s1	YBKKAGOLXZOIRX-ICPRFOGGSA-N	C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@H]([C@H]([C@H](C(C)(C)[C@@H]1C(=O)[C@H](C)[C@@]2(O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC112508	LSRNBGXEEKNZHN-MAUMQABQSA-N	n.a.	n.a.	11816081	168.12	-2.044	2.906	2.827	2.0	0.0	26.3	0.0	2.0	InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1	LSRNBGXEEKNZHN-MAUMQABQSA-N	C[C@H]1CC[C@@H]2[C@@H](C)COC(=O)[C@@H]12
NPC11252	FJHVIRYYVWNHSM-FOSMHHDRSA-N	n.a.	CHEMBL510560	441797	394.16	-3.713	0.123	0.693	8.0	3.0	130.36	0.0	5.0	InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1	FJHVIRYYVWNHSM-FOSMHHDRSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@@]34CO[C@@]([C@@H]([C@H](C)[C@@H]3[C@H](C(=O)O1)O)O)([C@H]24)O)O
NPC112523	Orthosiphonone D	[(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-9-acetyloxy-4-benzoyloxy-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate	CHEMBL505211	10258500	632.26	-4.723	2.671	4.205	10.0	2.0	153.5	9.0	5.0	InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26-,27+,28+,29-,34-,35-,36-/m0/s1	RNHZJCFJGXQTMF-OBSWDRTESA-N	C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)c1ccccc1
NPC112538	HFULRMSLMBVSDW-ROCUKZSVSA-N	n.a.	n.a.	n.a.	310.21	-3.854	2.872	3.776	4.0	2.0	66.76	8.0	1.0	InChI=1S/C18H30O4/c1-13(10-17(21)22-12-15(20)11-19)7-8-16-14(2)6-5-9-18(16,3)4/h10,15-16,19-20H,2,5-9,11-12H2,1,3-4H3/b13-10+/t15-,16-/m1/s1	HFULRMSLMBVSDW-ROCUKZSVSA-N	C/C(=C\C(=O)OC[C@@H](CO)O)/CC[C@@H]1C(=C)CCCC1(C)C
NPC112552	2-Methoxy-1,4-Naphthoquinone	2-methoxynaphthalene-1,4-dione	CHEMBL106562	16871	188.05	-3.035	1.484	1.595	3.0	0.0	43.37	1.0	2.0	InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3	OBGBGHKYJAOXRR-UHFFFAOYSA-N	COC1=CC(=O)c2c(C1=O)cccc2
NPC112570	HCSTUIOHBKWESR-UHFFFAOYSA-N	n.a.	n.a.	14860697	188.12	-0.722	-0.473	-0.303	5.0	1.0	58.64	6.0	0.0	InChI=1S/C8H16N2O3/c1-5-13-8(12)7(10(3)4)9-6(2)11/h7H,5H2,1-4H3,(H,9,11)	HCSTUIOHBKWESR-UHFFFAOYSA-N	CCOC(=O)C(N=C(C)O)N(C)C
NPC112571	Ligraminol A	(2S,3R,4S,5S)-2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane	CHEMBL1928001	56599264	402.2	-4.992	3.871	4.337	6.0	0.0	55.38	7.0	3.0	InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14+,21+,22+/m1/s1	FUFHSLKNBJRCDG-RUGJYQHNSA-N	COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)OC
NPC112575	Norstephalagine	n.a.	CHEMBL257745	133381	295.12	-2.156	2.367	2.815	4.0	1.0	39.72	1.0	5.0	InChI=1S/C18H17NO3/c1-20-16-12-6-7-19-13-8-10-4-2-3-5-11(10)15(14(12)13)17-18(16)22-9-21-17/h2-5,13,19H,6-9H2,1H3/t13-/m1/s1	TYZKUSBTFHNPMV-CYBMUJFWSA-N	COc1c2CCN[C@@H]3Cc4ccccc4-c(c23)c2c1OCO2
NPC112586	IASGSJAHFROQTL-NOVZOFBCSA-N	n.a.	n.a.	101572209	794.45	-3.546	3.186	3.691	14.0	7.0	221.9	6.0	8.0	InChI=1S/C42H66O14/c1-18-26(43)27(44)30(47)34(52-18)56-32-29(46)28(45)31(33(48)49)55-35(32)54-23-12-13-39(6)21(37(23,2)3)11-14-41(8)22(39)10-9-19-24-25(38(4,5)51)20-17-42(24,36(50)53-20)16-15-40(19,41)7/h18-32,34-35,43-47,51H,9-17H2,1-8H3,(H,48,49)/t18-,19+,20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42+/m0/s1	IASGSJAHFROQTL-NOVZOFBCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]([C@@H]5C[C@@]4(CC[C@@]32C)C(=O)O5)C(C)(C)O)C1(C)C)O)O)O)O)O
NPC112596	4,6-Dimethoxy-2-[(8'z,11'z)-8',11',14'-Pentadecatriene]Resorcinol	4,6-dimethoxy-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol	CHEMBL463022	643766	374.25	-3.919	3.53	4.363	4.0	2.0	58.92	14.0	1.0	InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h4,6-7,9-10,18,24-25H,1,5,8,11-17H2,2-3H3/b7-6-,10-9-	PIAHTJGIQDTXBU-HZJYTTRNSA-N	C=CC/C=C\C/C=C\CCCCCCCc1c(O)c(OC)cc(c1O)OC
NPC112607	YWCYHQDJGKSIEV-WSEBZIHOSA-N	n.a.	n.a.	101846599	414.24	-4.24	3.525	4.193	5.0	0.0	85.35	5.0	3.0	InChI=1S/C25H34O5/c1-13(2)9-10-24(18(27)14(3)4)19(28)23(8)12-17-22(6,7)16(15(5)26)11-25(17,20(23)29)21(24)30/h9,14,16-17H,10-12H2,1-8H3/t16-,17-,23-,24+,25-/m1/s1	YWCYHQDJGKSIEV-WSEBZIHOSA-N	CC(=CC[C@]1(C(=O)C(C)C)C(=O)[C@@]2(C)C[C@@H]3C(C)(C)[C@H](C[C@@]3(C2=O)C1=O)C(=O)C)C
NPC112609	Amphetamine	1-phenylpropan-2-amine	CHEMBL405	3007	135.1	-2.318	1.559	1.849	1.0	2.0	26.02	2.0	1.0	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3	KWTSXDURSIMDCE-UHFFFAOYSA-N	CC(Cc1ccccc1)N
NPC112610	OZNHATCGPKOFBH-UHFFFAOYSA-N	n.a.	n.a.	534497	220.18	-5.374	4.202	4.374	1.0	0.0	12.53	0.0	4.0	InChI=1S/C15H24O/c1-9-5-8-15-11(9)12-10(13(12,2)3)6-7-14(15,4)16-15/h9-12H,5-8H2,1-4H3	OZNHATCGPKOFBH-UHFFFAOYSA-N	CC1CCC23C1C1C(CCC2(C)O3)C1(C)C
NPC112619	WINATCPPCIWJCQ-UHFFFAOYSA-N	n.a.	n.a.	5316454	220.18	-3.468	3.527	3.773	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H24O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h5,7-8,11,13,16H,6,9-10H2,1-4H3	WINATCPPCIWJCQ-UHFFFAOYSA-N	CC1CC=CC2=CCC(CC12C)C(C)(C)O
NPC112623	MCUHUORHNRBSNW-JLBHGKSJSA-N	n.a.	n.a.	10704869	234.16	-4.124	3.244	3.223	2.0	1.0	37.3	0.0	3.0	InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10,13,17H,5-7H2,1-4H3/t9-,10+,13-,15+/m1/s1	MCUHUORHNRBSNW-JLBHGKSJSA-N	CC1=C2[C@@H]3CC(C)(C)C[C@@H]3[C@H]([C@@]2(C)CC1=O)O
NPC112627	FLPXJQDIMZROKJ-QAWGYZMXSA-N	n.a.	n.a.	n.a.	178.1	-2.827	2.493	2.69	2.0	0.0	26.3	3.0	1.0	InChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+/t10-/m1/s1	FLPXJQDIMZROKJ-QAWGYZMXSA-N	C=C/C=C/[C@@H]1C/C(=C\CC)/C(=O)O1
NPC112629	RQBRFYQTEDRMAQ-AMSNRHAMSA-N	n.a.	n.a.	n.a.	305.2	-1.881	1.025	2.044	4.0	0.0	46.61	2.0	4.0	InChI=1S/C18H27NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h11,13-16H,3-10H2,1-2H3/t11-,13+,14-,15-,16-,18-/m1/s1	RQBRFYQTEDRMAQ-AMSNRHAMSA-N	C[C@@H]1C[C@@]23[C@@H]4CCCN3CCC[C@@H]2[C@@H](C[C@@H]4C1=O)OC(=O)C
NPC11263	JXAVUIQDQXFQNF-UHFFFAOYSA-N	n.a.	n.a.	11050454	632.19	-4.24	3.184	4.87	12.0	1.0	153.08	12.0	6.0	InChI=1S/C34H32O12/c1-17(2)22(15-42-32-28-20(11-13-40-28)26(38-5)18-7-9-24(36)44-30(18)32)46-34(3,4)23(35)16-43-33-29-21(12-14-41-29)27(39-6)19-8-10-25(37)45-31(19)33/h7-14,22-23,35H,1,15-16H2,2-6H3	JXAVUIQDQXFQNF-UHFFFAOYSA-N	C=C(C)C(COc1c2c(cco2)c(c2ccc(=O)oc12)OC)OC(C)(C)C(COc1c2c(cco2)c(c2ccc(=O)oc12)OC)O
NPC112630	VPUNMTHWNSJUOG-YCTCZDAFSA-N	n.a.	n.a.	11967804	534.32	-4.279	3.389	3.484	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16?,18-,19-,20-,21?,22?,24-,25?,26?,27+,28+,29-,30+/m1/s1	VPUNMTHWNSJUOG-YCTCZDAFSA-N	CC1[C@H](C(C([C@@H](O1)O[C@@H]1CC[C@@]2(C)[C@H](CCC3C2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)OC)O
NPC11264	IQWWTJDRVBWBEL-UHFFFAOYSA-N	n.a.	n.a.	33706	136.09	-1.917	2.523	2.145	1.0	1.0	20.23	1.0	1.0	InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3	IQWWTJDRVBWBEL-UHFFFAOYSA-N	Cc1cc(C)cc(c1)CO
NPC112647	FRDLPOYYWWRSPZ-MCHJIZRYSA-N	n.a.	n.a.	44602442	348.19	-3.232	3.133	3.658	5.0	3.0	90.9	4.0	3.0	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1	FRDLPOYYWWRSPZ-MCHJIZRYSA-N	C/C/1=C\[C@@H](C2C(=C)C(=O)OC2C/C(=C/CC1)/C)O
NPC112650	UQJZUXVCXDZBFM-RWVLBVISSA-N	n.a.	n.a.	n.a.	542.43	-4.576	5.284	6.869	4.0	2.0	66.76	8.0	4.0	InChI=1S/C35H58O4/c1-24(11-13-27-25(2)12-14-28-33(27,6)18-10-19-34(28,7)30(36)37)16-22-39-35(8)20-9-17-32(5)21-15-26(23-29(32)35)31(3,4)38/h16,26-29,38H,2,9-15,17-23H2,1,3-8H3,(H,36,37)/b24-16+/t26-,27+,28-,29-,32-,33-,34+,35-/m1/s1	UQJZUXVCXDZBFM-RWVLBVISSA-N	C/C(=C\CO[C@]1(C)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
NPC112651	YEJXJFKDCRKSRQ-LBHOYRLISA-N	n.a.	n.a.	16146311	1801.73	-2.724	2.155	0.916	43.0	22.0	696.79	29.0	8.0	InChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114)56(27-29-69(110)126-3)93-77(117)59(37-48-40-87-53-11-6-5-10-52(48)53)95-78(118)61(39-70(111)127-43)96-80(120)64(42-102)99-81(121)65-13-9-32-101(65)83(123)62(97-73(54)113)35-46-16-22-50(105)23-17-46/h5-6,10-11,14-25,40,43,54-65,71,87,102,104-106H,7-9,12-13,26-39,41-42H2,1-4H3,(H2,85,107)(H,86,108)(H,88,112)(H,89,103)(H,90,109)(H,91,116)(H,92,114)(H,93,117)(H,94,122)(H,95,118)(H,96,120)(H,97,113)(H,98,115)(H,99,121)(H,100,119)(H,124,125)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+/m1/s1	YEJXJFKDCRKSRQ-LBHOYRLISA-N	C[C@@H]1[C@@H](C(=N[C@@H](CCSC)C(=N[C@H]2CCCCN=C(CC[C@@H](C(=N[C@@H](Cc3ccc(cc3)O)C(=O)O)O)N=C([C@H](CCC(=O)OC)N=C([C@H](Cc3c[nH]c4ccccc34)N=C([C@H](CC(=O)O1)N=C([C@H](CO)N=C([C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N=C2O)O)O)O)O)O)O)O)O)N=C([C@H](CC(=N)O)N=C(CN=C([C@H](Cc1ccc(cc1)O)N=C(C)O)O)O)O
NPC112654	XFWZBMTTXLUWKW-YIUHCBHRSA-N	n.a.	CHEMBL480480	301929	304.13	-3.687	2.38	2.02	5.0	0.0	61.83	1.0	4.0	InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14+,16-,17+/m1/s1	XFWZBMTTXLUWKW-YIUHCBHRSA-N	C[C@@]12CCC[C@@]3(C)[C@@H]2[C@@H](C=C2C1=CC(=O)O[C@@H]2OC)OC3=O
NPC11267	KXBPCKCPCXURQL-FIXISWKDSA-N	n.a.	n.a.	n.a.	394.03	-2.57	2.327	1.787	6.0	4.0	100.6	3.0	4.0	InChI=1S/C16H15ClN4O2S2/c17-8-2-1-7-3-12(22)13(19-9(7)4-8)16-21-11(6-25-16)15-20-10(5-24-15)14(18)23/h1-4,10-11,15,20,22H,5-6H2,(H2,18,23)/t10-,11+,15+/m0/s1	KXBPCKCPCXURQL-FIXISWKDSA-N	c1cc(cc2c1cc(c(C1=N[C@H](CS1)[C@@H]1N[C@@H](CS1)C(=N)O)n2)O)Cl
NPC112674	ZQRRKBGCYMUFFE-YJWMFZRXSA-N	n.a.	n.a.	n.a.	400.17	-1.796	0.242	0.387	9.0	4.0	127.07	9.0	2.0	InChI=1S/C19H28O9/c1-4-26-18-15(22)14(10-21)27-19(16(18)23)28-17-12(24-2)8-11(6-5-7-20)9-13(17)25-3/h5-6,8-9,14-16,18-23H,4,7,10H2,1-3H3/b6-5+/t14-,15-,16-,18+,19+/m1/s1	ZQRRKBGCYMUFFE-YJWMFZRXSA-N	CCO[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1O)Oc1c(cc(/C=C/CO)cc1OC)OC)O
NPC112676	XCYLMCOZDQCDRH-UHFFFAOYSA-N	n.a.	CHEMBL607579	5319620	279.05	-6.846	3.035	3.98	5.0	2.0	67.79	0.0	5.0	InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19)	XCYLMCOZDQCDRH-UHFFFAOYSA-N	c1cc(cc2c1cc1c3c(cc4c(c23)OCO4)C(=N1)O)O
NPC112680	Isoiguesterin	(6aS,6bS,8aR,12aR,14aR)-3-hydroxy-4,6a,6b,8a,14a-pentamethyl-11-methylidene-7,8,9,10,12,12a,13,14-octahydropicen-2-one	CHEMBL454064	328559	404.27	-5.168	4.192	5.933	2.0	2.0	40.46	0.0	5.0	InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-8,16,23,30H,1,9-15H2,2-6H3/t23-,25-,26+,27-,28+/m1/s1	RUVGAOXZLPFVKY-IPTPSVHJSA-N	C=C1CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)O)C
NPC112685	Rollicosin	(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R)-5-oxooxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one	CHEMBL461611	10318589	396.25	-4.842	3.219	4.56	6.0	3.0	100.13	14.0	2.0	InChI=1S/C22H36O6/c1-16-14-17(22(26)27-16)15-18(23)10-8-6-4-2-3-5-7-9-11-19(24)20-12-13-21(25)28-20/h14,16,18-20,23-24H,2-13,15H2,1H3/t16-,18+,19+,20+/m0/s1	QCRUDDMRGHFGNR-MTFMMBMASA-N	C[C@H]1C=C(C[C@@H](CCCCCCCCCC[C@H]([C@H]2CCC(=O)O2)O)O)C(=O)O1
NPC112688	LDYQNDDGKTWQSU-QVZULLTRSA-N	n.a.	n.a.	15071014	510.19	-4.859	1.611	2.184	9.0	1.0	125.43	0.0	8.0	InChI=1S/C26H26O11/c1-15(27)35-25-24(33)23(32)20(14-34-22(31)13-7-16-2-8-18(28)9-3-16)37-26(25)36-19-10-4-17(5-11-19)6-12-21(29)30/h2-13,20,23-26,28,32-33H,14H2,1H3,(H,29,30)/b12-6+,13-7+/t20-,23-,24+,25-,26-/m1/s1	LDYQNDDGKTWQSU-QVZULLTRSA-N	CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(cc2)O)O[C@H]1Oc1ccc(cc1)/C=C/C(=O)O)O)O
NPC11269	HWOVOVPIJPKUFP-JMSSLMJNSA-N	n.a.	n.a.	n.a.	556.23	-4.121	2.299	2.051	10.0	5.0	147.3	12.0	4.0	InChI=1S/C30H36O10/c1-36-25-12-18(5-7-22(25)33)29(35)28(15-32)40-24-9-4-17(11-27(24)38-3)10-20-16-39-30(21(20)14-31)19-6-8-23(34)26(13-19)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28+,29+,30+/m0/s1	HWOVOVPIJPKUFP-JMSSLMJNSA-N	COc1cc(ccc1O)[C@H]([C@@H](CO)Oc1ccc(C[C@H]2CO[C@H](c3ccc(c(c3)OC)O)[C@H]2CO)cc1OC)O
NPC112692	TUUOKFDGTUYGAJ-LQPXZVPDSA-N	n.a.	n.a.	10631273	190.06	-1.114	0.197	1.137	3.0	2.0	57.53	4.0	0.0	InChI=1S/C10H14O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h2-5,8-9,11H,6-7H2,1H3/b3-2+,5-4-/t8-,9-/m0/s1	TUUOKFDGTUYGAJ-LQPXZVPDSA-N	C/C=C/C=C\[C@@H]([C@@H]1CCC(=O)O1)O
NPC112697	MRBZASPFZDNMCA-UHFFFAOYSA-N	n.a.	n.a.	583166	202.17	-5.483	4.518	5.003	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H22/c1-13(2)7-5-8-15-9-6-11(10-12(13)15)14(15,3)4/h5,8,10-11H,6-7,9H2,1-4H3	MRBZASPFZDNMCA-UHFFFAOYSA-N	CC1(C)CC=CC23CCC(C=C12)C3(C)C
NPC112701	Vicenin-2	5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	CHEMBL1442950	442664	594.16	-1.603	-0.547	-0.331	15.0	11.0	271.2	5.0	5.0	InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1	FIAAVMJLAGNUKW-VQVVXJKKSA-N	c1cc(ccc1c1cc(=O)c2c(c(c(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC112704	VTMFDSJJVNQXLT-XQCMRRNBSA-N	n.a.	n.a.	10177048	368.11	-1.42	-0.038	0.568	9.0	5.0	153.75	6.0	2.0	InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15?,17?/m1/s1	VTMFDSJJVNQXLT-XQCMRRNBSA-N	COc1cc(ccc1[O-])/C=C/C(=O)OC1[C@@H](CC(C[C@H]1O)(C(=O)O)O)O
NPC112709	IHMAMRUMPOORBY-VGDKLIQFSA-N	n.a.	n.a.	n.a.	370.11	-4.168	2.139	2.527	7.0	1.0	83.45	3.0	5.0	InChI=1S/C20H18O7/c21-19-13(5-11-1-3-15-17(7-11)25-9-23-15)14(20(22)27-19)6-12-2-4-16-18(8-12)26-10-24-16/h1-5,7-8,14,16,18,20,22H,6,9-10H2/b13-5-/t14-,16-,18+,20-/m1/s1	IHMAMRUMPOORBY-VGDKLIQFSA-N	c1cc2c(cc1/C=C\1/[C@@H](CC3=C[C@H]4[C@@H](C=C3)OCO4)[C@H](O)OC1=O)OCO2
NPC112726	XCPQUQHBVVXMRQ-DTWKUNHWSA-N	n.a.	n.a.	10887972	136.13	-3.969	3.897	3.851	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1	XCPQUQHBVVXMRQ-DTWKUNHWSA-N	C=C1C[C@@H]2CC[C@H]1C2(C)C
NPC112731	DJLHZMCSQANWQQ-MYZSUADSSA-N	n.a.	n.a.	n.a.	260.1	-4.335	2.616	3.24	4.0	0.0	51.97	1.0	4.0	InChI=1S/C15H16O4/c1-9-5-3-7-14(2)11(10-6-4-8-17-10)18-13(16)12-15(9,14)19-12/h4-6,8,11-12H,3,7H2,1-2H3/t11-,12+,14-,15+/m0/s1	DJLHZMCSQANWQQ-MYZSUADSSA-N	CC1=CCC[C@@]2(C)[C@H](c3ccco3)OC(=O)[C@@H]3[C@]12O3
NPC112734	CZVXBFUKBZRMKR-UHFFFAOYSA-N	n.a.	n.a.	94060	154.14	-2.632	2.684	3.125	1.0	1.0	20.23	4.0	0.0	InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3	CZVXBFUKBZRMKR-UHFFFAOYSA-N	CC(=CCC(CO)C(=C)C)C
NPC112744	PKJBSZTYNDRXEQ-SJUYSUFMSA-N	n.a.	n.a.	10768548	530.14	-2.58	1.263	2.18	12.0	6.0	200.28	10.0	3.0	InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20?,21-,24+,26-/m1/s1	PKJBSZTYNDRXEQ-SJUYSUFMSA-N	COC(=O)[C@]1(CC([C@@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O
NPC112746	GDSNRTJTRDXNIY-QXFPIHOVSA-N	n.a.	n.a.	11603911	408.25	-4.415	3.046	3.52	6.0	0.0	71.06	3.0	4.0	InChI=1S/C23H36O6/c1-15(24)28-21(5)17(25)12-16-19(2,3)8-7-9-20(16,4)23(21)11-10-22(29-23)13-18(26-6)27-14-22/h16,18H,7-14H2,1-6H3/t16-,18-,20-,21-,22-,23-/m0/s1	GDSNRTJTRDXNIY-QXFPIHOVSA-N	CC(=O)O[C@@]1(C)C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC[C@@]1(C[C@@H](OC)OC1)O2
NPC112748	DSCFFEYYQKSRSV-ABXOWTNVSA-N	n.a.	n.a.	n.a.	194.08	0.048	-1.956	-1.91	6.0	5.0	110.38	1.0	1.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1	DSCFFEYYQKSRSV-ABXOWTNVSA-N	CO[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O
NPC112749	Isomallotochromanol	1-[3-[(6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone	CHEMBL523152	159574	460.17	-3.036	1.534	4.483	9.0	5.0	153.75	5.0	3.0	InChI=1S/C24H28O9/c1-9-18(28)16(10(2)25)19(29)12(22(9)32-6)7-13-20(30)17(11(3)26)21(31)14-8-15(27)24(4,5)33-23(13)14/h15,27-31H,7-8H2,1-6H3	XBXKUYYCBXJGEN-UHFFFAOYSA-N	COc1c(Cc2c3OC(C)(C)C(Cc3c(c(c2O)C(=O)C)O)O)c(O)c(c(c1C)O)C(=O)C
NPC112752	Sapintoxin A	n.a.	CHEMBL503534	108085	523.26	-4.638	2.634	3.768	8.0	3.0	122.16	7.0	5.0	InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20+,21-,22+,25-,26-,29+,30-/m1/s1	KBSBUGUKMIUBEE-WQYXQGCUSA-N	CC1=C[C@@H]2[C@H](CC(=C[C@H]3[C@@H]4C(C)(C)[C@@]4([C@@H]([C@@H](C)[C@]23O)OC(=O)c2ccccc2NC)OC(=O)C)CO)C1=O
NPC112755	1,3,5-Trihydroxy-8-[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyxanthen-9-One	1,3,5-trihydroxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one	CHEMBL1886292	44202883	422.08	-3.498	0.035	0.399	11.0	7.0	190.28	3.0	4.0	InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m0/s1	MYWLBRTZOYHDOU-UROUGOOJSA-N	c1cc(c2c(=O)c3c(cc(cc3oc2c1O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC112756	YQGZZYIKOLQXAZ-SNVBAGLBSA-N	n.a.	n.a.	n.a.	362.14	-4.819	2.405	2.611	7.0	2.0	94.45	7.0	2.0	InChI=1S/C19H22O7/c1-10(11-6-13(23-2)18(21)14(7-11)24-3)17(20)12-8-15(25-4)19(22)16(9-12)26-5/h6-10,21-22H,1-5H3/t10-/m1/s1	YQGZZYIKOLQXAZ-SNVBAGLBSA-N	C[C@H](c1cc(c(c(c1)OC)O)OC)C(=O)c1cc(c(c(c1)OC)O)OC
NPC112757	Stemofuran C	5-(1-benzofuran-2-yl)-2-methylbenzene-1,3-diol	CHEMBL462853	641365	240.08	-3.656	3.225	3.995	3.0	2.0	53.6	1.0	3.0	InChI=1S/C15H12O3/c1-9-12(16)6-11(7-13(9)17)15-8-10-4-2-3-5-14(10)18-15/h2-8,16-17H,1H3	UJNBNDIUQWFUNM-UHFFFAOYSA-N	Cc1c(O)cc(cc1O)c1cc2c(o1)cccc2
NPC112776	VBCVEPKUYJXQNV-IPAVRDLMSA-N	n.a.	n.a.	102003563	1086.58	-5.575	3.361	4.519	19.0	4.0	235.05	17.0	9.0	InChI=1S/C40H58N4O10/c1-23(45)52-34-33(24-12-15-31(47)51-22-24)39(3)19-17-27-28(40(39)35(34)54-40)14-13-25-21-26(16-18-38(25,27)2)53-32(48)11-7-5-4-6-10-30(46)44-29(36(49)50)9-8-20-43-37(41)42/h12,15,22,25-29,33-35H,4-11,13-14,16-21H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t25-,26+,27+,28-,29+,33+,34-,35-,38+,39-,40-/m1/s1	VBCVEPKUYJXQNV-IPAVRDLMSA-N	CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)OC(=O)CCCCCCC(=N[C@@H](CCCNC(=N)N)C(=O)O)O)[C@]32[C@@H]1O3
NPC112778	JCWYVABPFPHHAN-YZYDBPSCSA-N	n.a.	n.a.	n.a.	560.28	-2.107	0.349	-0.695	12.0	8.0	198.76	9.0	4.0	InChI=1S/C27H44O12/c1-12-3-5-16-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)4-6-15(17(16)7-12)13(2)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,13,15,17-35H,3-6,8-11H2,1-2H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1	JCWYVABPFPHHAN-YZYDBPSCSA-N	CC1=C[C@H]2[C@@H](CCC(=C2CC1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC112779	XFSBVAOIAHNAPC-CEWJUYEGSA-N	n.a.	n.a.	91746192	645.31	-4.022	1.27	1.308	12.0	3.0	153.45	11.0	7.0	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28?,29+,31+,32?,33+,34-/m1/s1	XFSBVAOIAHNAPC-CEWJUYEGSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34C5CC6(C(C5[C@@]([C@@H]([C@@H](C23)OC)C14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O
NPC112780	ZMMCRUZQJGEEQT-VBWYYGPTSA-N	n.a.	CHEMBL43192	10577632	510.25	-3.038	0.547	0.88	10.0	3.0	156.66	7.0	3.0	InChI=1S/C26H38O10/c1-12-19(32)10-17-21(34-13(2)28)20-16(11-27)18(31)8-9-25(20,7)22(35-14(3)29)23(36-15(4)30)26(12,33)24(17,5)6/h12,17-18,21-23,27,31,33H,8-11H2,1-7H3/t12-,17+,18+,21-,22+,23+,25-,26+/m1/s1	ZMMCRUZQJGEEQT-VBWYYGPTSA-N	OCC1=C2[C@H](OC(=O)C)[C@@H]3CC(=O)[C@H]([C@@](C3(C)C)([C@H]([C@@H]([C@@]2(CC[C@@H]1O)C)OC(=O)C)OC(=O)C)O)C
NPC112785	VEVLLNLDPPPYEG-QHCPKHFHSA-N	n.a.	n.a.	101932603	530.22	-4.712	2.399	3.066	10.0	0.0	123.66	17.0	2.0	InChI=1S/C28H34O10/c1-17(29)35-11-7-8-21-13-24(28(38-20(4)32)27(15-21)34-6)23(16-36-18(2)30)12-22-9-10-25(37-19(3)31)26(14-22)33-5/h9-10,13-15,23H,7-8,11-12,16H2,1-6H3/t23-/m0/s1	VEVLLNLDPPPYEG-QHCPKHFHSA-N	CC(=O)OCCCc1cc([C@@H](Cc2ccc(c(c2)OC)OC(=O)C)COC(=O)C)c(c(c1)OC)OC(=O)C
NPC112789	Gemichalcone B	[(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL497716	10413126	486.17	-3.654	3.401	4.645	7.0	4.0	124.29	10.0	3.0	InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2-	YKTQNXNBVRMYNF-VFZUQKNSSA-N	C/C(=C/Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/COC(=O)/C=C/c1ccc(cc1)O
NPC112791	5,7-Dihydroxy-8-(2-Methylbutanoyl)-6-(3-Methylbut-2-Enyl)-4-Phenylchromen-2-One	5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one	CHEMBL511832	11750116	406.18	-4.344	3.669	6.035	5.0	2.0	87.74	6.0	3.0	InChI=1S/C25H26O5/c1-5-15(4)22(27)21-24(29)17(12-11-14(2)3)23(28)20-18(13-19(26)30-25(20)21)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3	ZZRRSYITGMMRPP-UHFFFAOYSA-N	CCC(C)C(=O)c1c(c(CC=C(C)C)c(c2c(cc(=O)oc12)c1ccccc1)O)O
NPC112795	VCOVNILQQQZROK-UMGGQSCQSA-N	n.a.	n.a.	n.a.	596.39	-4.882	4.121	4.457	4.0	0.0	68.28	10.0	2.0	InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19+,20+/m1/s1	VCOVNILQQQZROK-UMGGQSCQSA-N	C=C[C@@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@@]23C)C1
NPC112797	ZOMPGFXUEOKUFB-BAIJGVNGSA-N	n.a.	n.a.	n.a.	386.18	-5.339	4.426	4.429	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H35BrO2/c1-7-18(4,22)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)23/h7,14-16,22-23H,1,8-13H2,2-6H3/t14-,15-,16-,18+,19-,20-/m1/s1	ZOMPGFXUEOKUFB-BAIJGVNGSA-N	C=C[C@@](C)(CC[C@@H]1[C@]2(C)CC[C@H](C(C)(C)[C@H]2CC[C@@]1(C)O)Br)O
NPC11280	5-N-Heneicosylresorcinol	5-henicosylbenzene-1,3-diol	CHEMBL1795554	155461	404.37	-4.369	4.949	10.451	2.0	2.0	40.46	20.0	1.0	InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3	BLHLKJLSYHEOGY-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
NPC112808	KPVFSIYUPVBNMT-RQJHMYQMSA-N	n.a.	n.a.	n.a.	184.11	-1.774	0.491	1.636	3.0	1.0	54.37	1.0	1.0	InChI=1S/C10H16O3/c1-6-8(9(12)13)4-7(11)5-10(6,2)3/h4,6-7,11H,5H2,1-3H3,(H,12,13)/p-1/t6-,7+/m1/s1	KPVFSIYUPVBNMT-RQJHMYQMSA-N	C[C@@H]1C(=C[C@@H](CC1(C)C)O)C(=O)[O-]
NPC112813	WNYMTSMTYKPWJG-QWAVHFOZSA-N	n.a.	n.a.	101044249	354.17	-2.368	1.049	1.042	7.0	2.0	102.29	3.0	3.0	InChI=1S/C18H26O7/c1-8-13-11(24-9(2)19)7-17(3,21)10-6-12(23-5)18(4,22)14(10)15(13)25-16(8)20/h6,8,11-15,21-22H,7H2,1-5H3/t8-,11-,12+,13+,14-,15-,17-,18+/m0/s1	WNYMTSMTYKPWJG-QWAVHFOZSA-N	C[C@H]1[C@@H]2[C@H](C[C@@](C)(C3=C[C@H]([C@](C)([C@@H]3[C@H]2OC1=O)O)OC)O)OC(=O)C
NPC112819	Vitisin C	5-[(2S,3S)-4-[(E)-2-[(3S)-3-[(3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol	CHEMBL1082603	46890015	906.27	-3.082	3.898	7.831	12.0	9.0	209.76	8.0	11.0	InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55?,56?/m0/s1	WZKKRZSJTLGPHH-GXHOOJFBSA-N	C(=C\c1cc(cc2c1[C@H](c1cc(cc(c1)O)O)[C@@H](c1ccc(cc1)O)O2)O)/c1ccc2c(c1)[C@H](c1cc(cc3c1[C@H](c1cc(cc(c1)O)O)C(c1ccc(cc1)O)O3)O)C(c1ccc(cc1)O)O2
NPC112820	DBEMSKGLAXPNQZ-MFTMFLDGSA-N	n.a.	n.a.	n.a.	810.24	-3.934	0.229	0.959	18.0	14.0	320.14	9.0	7.0	InChI=1S/C40H42O18/c41-13-25-30(48)33(51)35(53)39(55-25)57-37-22(45)10-17(11-23(37)46)28-27(16-3-7-19(44)8-4-16)20(9-15-1-5-18(43)6-2-15)21-12-24(47)38(32(50)29(21)28)58-40-36(54)34(52)31(49)26(14-42)56-40/h1-12,25-28,30-31,33-36,39-54H,13-14H2/b20-9-/t25-,26-,27+,28-,30-,31-,33+,34+,35-,36-,39+,40+/m0/s1	DBEMSKGLAXPNQZ-MFTMFLDGSA-N	c1cc(ccc1/C=C\1/c2cc(c(c(c2[C@@H](c2cc(c(c(c2)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)[C@@H]1c1ccc(cc1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC112829	Mammeasin A	[(1S)-1-[8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-oxochromen-4-yl]propyl] acetate	CHEMBL2064606	66559530	484.25	-3.925	3.959	6.359	7.0	2.0	114.04	12.0	2.0	InChI=1S/C28H36O7/c1-7-10-21(30)25-27(33)19(14-13-17(5)12-9-11-16(3)4)26(32)24-20(15-23(31)35-28(24)25)22(8-2)34-18(6)29/h11,13,15,22,32-33H,7-10,12,14H2,1-6H3/b17-13+/t22-/m0/s1	YSEYMBBIBGSBCM-OEHGHSTBSA-N	CCCC(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)O
NPC112843	BWQSLRZZOVFVHJ-KYEXWDHISA-N	n.a.	n.a.	158085	285.19	-1.661	1.158	1.449	5.0	2.0	70.0	6.0	2.0	InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m0/s1	BWQSLRZZOVFVHJ-KYEXWDHISA-N	CC(C)[C@@]([C@H](C)O)(C(=O)OC[C@H]1CCN2CCC[C@H]12)O
NPC112845	JCKPCZAYDZJZIL-GAZPGATBSA-N	n.a.	n.a.	n.a.	343.18	-3.997	2.265	2.299	5.0	0.0	43.46	3.0	5.0	InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18-,19+,20-/m0/s1	JCKPCZAYDZJZIL-GAZPGATBSA-N	CO[C@H]1C=C[C@]23[C@H](CN4CCCc5cc(c(cc5[C@]24C1)OC)OC)O3
NPC11286	LRSNSCWFOBGPBP-UHFFFAOYSA-N	n.a.	n.a.	5320047	220.18	-5.215	4.083	4.423	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12H,5-9H2,1-4H3	LRSNSCWFOBGPBP-UHFFFAOYSA-N	CC(C)C1CCC2(C)CCCC(=C2C1=O)C
NPC112860	LBDNGHJEJCVDEG-DZAULUGGSA-N	n.a.	n.a.	n.a.	743.32	-0.882	-1.713	-3.371	24.0	19.0	415.58	12.0	4.0	InChI=1S/C54H92O22/c1-24(2)10-9-16-54(68,23-69-46-41(65)39(63)35(59)28(20-55)71-46)27-13-18-52(7)26(27)11-12-32-51(6)17-15-33(50(4,5)31(51)14-19-53(32,52)8)74-49-45(76-47-42(66)38(62)34(58)25(3)70-47)44(37(61)30(22-57)73-49)75-48-43(67)40(64)36(60)29(21-56)72-48/h10,25-49,55-68H,9,11-23H2,1-8H3/t25-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46-,47+,48+,49-,51+,52+,53+,54+/m0/s1	LBDNGHJEJCVDEG-DZAULUGGSA-N	CC(=CCC[C@@](CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)([C@@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@]3(C)CC[C@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC112861	8-Hydroxypinoresinol-4'-O-Beta-D-Glucopyranoside	(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL479730	21591950	536.19	-3.985	0.356	0.428	12.0	6.0	176.76	7.0	5.0	InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1	GQLQVPZSTWXDBQ-ZOKOZUFBSA-N	COc1cc(ccc1O)[C@@H]1[C@]2(CO[C@H](c3ccc(c(c3)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@H]2CO1)O
NPC112866	AOWMBRPPHGNFDX-HPPBOAITSA-N	n.a.	n.a.	49867939	456.36	-4.442	5.177	6.766	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-26(2)16-19-18(20(17-26)25(32)33)10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h8,18-20,22-24,31H,9-17H2,1-7H3,(H,32,33)/t18?,19-,20-,22+,23-,24+,28+,29-,30-/m1/s1	AOWMBRPPHGNFDX-HPPBOAITSA-N	CC1(C)C[C@@H]2C(CC[C@]3(C)C2=CC[C@@H]2[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]32C)O)[C@@H](C1)C(=O)O
NPC112875	RPNMQCNKXLDNIP-NGOZCYFLSA-N	n.a.	n.a.	n.a.	367.2	-2.792	1.746	1.874	7.0	4.0	119.39	9.0	3.0	InChI=1S/C19H29NO6/c1-2-3-4-5-6-7-8-9-12(21)20-11-10-19(25)17(24)13(14(11)22)15(23)16-18(19)26-16/h8-9,11,13-16,18,22-23,25H,2-7,10H2,1H3,(H,20,21)/t11-,13-,14+,15+,16-,18-,19+/m0/s1	RPNMQCNKXLDNIP-NGOZCYFLSA-N	CCCCCCCC=CC(=N[C@H]1C[C@]2(C(=O)[C@@H]([C@@H]1O)[C@H]([C@H]1[C@@H]2O1)O)O)O
NPC112885	JXCSTESBYFFJSF-UHFFFAOYSA-N	n.a.	n.a.	5317376	378.12	-5.988	3.128	3.635	7.0	0.0	70.12	5.0	5.0	InChI=1S/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3	JXCSTESBYFFJSF-UHFFFAOYSA-N	CN(CCc1cc2c(cc1c1cc3ccc4c(c3cn1)OCO4)OCO2)C=O
NPC112886	JSZSULSFHPSNTE-SJXKGZRTSA-N	n.a.	n.a.	101639188	698.35	-3.105	1.316	1.224	14.0	9.0	232.13	6.0	7.0	InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-24(33)21(37)12-34(3)19(7-9-35(20,34)44)16-10-23(38)45-14-16/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20+,21+,22+,24+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35-/m0/s1	JSZSULSFHPSNTE-SJXKGZRTSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@@H](C[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)O)C1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC112889	KDXKERNSBIXSRK-YFKPBYRVSA-O	n.a.	n.a.	24848423	146.11	-0.519	-1.5	-3.603	4.0	5.0	89.34	5.0	0.0	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1	KDXKERNSBIXSRK-YFKPBYRVSA-O	C(CC[NH3+])C[C@@H](C(=O)O)N
NPC112890	Lysine	(2S)-2,6-diaminohexanoic acid	CHEMBL8085	5962;71774817	146.11	-0.519	-1.5	-3.603	4.0	5.0	89.34	5.0	0.0	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1	KDXKERNSBIXSRK-YFKPBYRVSA-N	NCCCC[C@@H](C(=O)O)N
NPC112895	Isolushinin G	n.a.	CHEMBL1165343	46849337	408.21	-2.899	0.692	0.934	7.0	4.0	124.29	3.0	4.0	InChI=1S/C22H32O7/c1-10-14-15(25)16(26)17-21(9-29-11(2)23)7-5-6-20(3,4)12(21)8-13(24)22(17,18(10)27)19(14)28/h12-17,19,24-26,28H,1,5-9H2,2-4H3/t12-,13-,14-,15-,16+,17+,19-,21+,22-/m1/s1	OERATICAMRWIDC-ZWOBSMHRSA-N	CC(=O)OC[C@]12CCCC([C@H]2C[C@H]([C@]23[C@H]1[C@@H](O)[C@H](O)[C@H]([C@H]2O)C(=C)C3=O)O)(C)C
NPC112903	Pterosin Z	6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one	CHEMBL567819	134977	232.15	-4.07	2.749	3.053	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3	YKQBHPHKXJKKAB-UHFFFAOYSA-N	Cc1cc2CC(C)(C)C(=O)c2c(C)c1CCO
NPC112917	GEHUGSUAESFIIV-CYBMUJFWSA-N	n.a.	n.a.	6971186	249.17	-2.383	3.222	3.171	3.0	1.0	32.7	3.0	2.0	InChI=1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/t13-/m1/s1	GEHUGSUAESFIIV-CYBMUJFWSA-N	CC(C)C[C@@H]1c2cc(c(cc2CCN1C)OC)O
NPC112936	Desacetylcinobufotalin	n.a.	CHEMBL465444	15513544	416.22	-3.608	1.514	1.753	6.0	3.0	103.43	1.0	6.0	InChI=1S/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+,22+,23-,24+/m0/s1	FRYICJTUIXEEGK-NNWVIVGYSA-N	O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C
NPC112937	8-Methoxy-9-Methylfuro[2,3-B]Quinolin-4-One	8-methoxy-9-methylfuro[2,3-b]quinolin-4-one	CHEMBL447997	927945	229.07	-3.795	2.309	2.188	4.0	0.0	44.37	1.0	3.0	InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3	VNBUMBNLPGLBML-UHFFFAOYSA-N	COc1cccc2c1n(C)c1c(c2=O)cco1
NPC112939	(2S)-8,5'-Dihydroxy-7,3',4'-Trimethoxyflavan	(2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-ol	CHEMBL448821	44567056	332.13	-3.839	2.993	2.744	6.0	2.0	77.38	4.0	3.0	InChI=1S/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3/t13-/m0/s1	GOKBMBGIUIOXRB-ZDUSSCGKSA-N	COc1ccc2CC[C@@H](c3cc(c(c(c3)OC)OC)O)Oc2c1O
NPC112941	GUBGYTABKSRVRQ-PICCSMPSSA-N	n.a.	n.a.	439186	342.12	-0.157	-3.187	-2.703	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1	GUBGYTABKSRVRQ-PICCSMPSSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO)OC([C@@H]([C@H]1O)O)O)O)O)O)O
NPC112945	CRDAMVZIKSXKFV-UHFFFAOYSA-N	n.a.	n.a.	3327	222.2	-4.091	3.98	5.979	1.0	1.0	20.23	7.0	0.0	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3	CRDAMVZIKSXKFV-UHFFFAOYSA-N	CC(=CCCC(=CCCC(=CCO)C)C)C
NPC112946	IJIWEBRZAZWLRR-UHFFFAOYSA-N	n.a.	n.a.	5317421	336.23	-3.052	2.583	2.382	4.0	3.0	77.76	2.0	3.0	InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13,15-17,21,23-24H,6-11H2,1-4H3	IJIWEBRZAZWLRR-UHFFFAOYSA-N	CC1(C)C2CC=C3CC(C)(CCC3C2(C)CC(=O)C1O)C(CO)O
NPC112954	Ochnaflavone	2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one	CHEMBL187504	5492110	538.09	-4.512	2.42	5.847	10.0	5.0	170.8	4.0	6.0	InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H	NNPGECDACGBKDH-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
NPC112959	JUYHDXTVLYGGTJ-BRERNLBNSA-N	n.a.	n.a.	10883321	376.14	-0.551	-1.441	-1.741	10.0	7.0	169.3	7.0	2.0	InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)18)12(20)9(19)6-25-16-15(23)14(22)13(21)11(5-17)26-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,16-/m1/s1	JUYHDXTVLYGGTJ-BRERNLBNSA-N	COc1cc(ccc1O)[C@H]([C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC11296	REKCBEFSIKOPTD-IZLXSDGUSA-N	n.a.	CHEMBL510612	442214	594.27	-4.805	3.761	5.882	8.0	2.0	81.65	3.0	8.0	InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1	REKCBEFSIKOPTD-IZLXSDGUSA-N	COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC
NPC112967	UCYIOAVHQGSYLP-UHFFFAOYSA-N	n.a.	n.a.	90471729	458.19	-3.859	3.554	5.453	8.0	3.0	130.36	13.0	2.0	InChI=1S/C25H30O8/c1-4-6-7-8-15-12-19(14-20(27)22(15)24(29)30)33-25(31)23-16(9-10-17(26)5-2)11-18(32-3)13-21(23)28/h11-14,27-28H,4-10H2,1-3H3,(H,29,30)	UCYIOAVHQGSYLP-UHFFFAOYSA-N	CCCCCc1cc(cc(c1C(=O)O)O)OC(=O)c1c(CCC(=O)CC)cc(cc1O)OC
NPC112971	HCSGMOVKYISDCD-QUDGWENSSA-N	n.a.	n.a.	n.a.	600.44	-5.155	5.229	9.097	6.0	3.0	104.06	17.0	4.0	InChI=1S/C37H60O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(39)43-34-26(3)23-36-22-25(2)20-29-31(35(29,4)5)28(33(36)41)21-27(24-38)32(40)37(34,36)42/h21,23,25,28-29,31-32,34,38,40,42H,6-20,22,24H2,1-5H3/t25-,28+,29-,31+,32-,34+,36-,37+/m1/s1	HCSGMOVKYISDCD-QUDGWENSSA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23C[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]([C@]13O)O)C2=O)C4(C)C)C
NPC11298	NRAYVMDGNDSGJU-HLGPLMICSA-N	n.a.	n.a.	12067194	389.22	-4.638	2.892	3.493	6.0	1.0	76.07	2.0	5.0	InChI=1S/C22H31NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(24)27-16)10-22(26,19(14)23)17-12(3)21(25)28-18(13)17/h11-13,15-18,26H,4-10H2,1-3H3/t11-,12-,13+,15-,16-,17+,18+,22-/m0/s1	NRAYVMDGNDSGJU-HLGPLMICSA-N	CC[C@@H]1C2=C3[C@](C[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N3CCCC2)([C@@H]2[C@H](C)C(=O)O[C@H]12)O
NPC112986	BTMJYJDRRKXOHZ-YMILTQATSA-N	n.a.	n.a.	5322082	338.1	-1.936	-0.006	0.025	8.0	6.0	139.84	3.0	3.0	InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-9(18)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-22H,6H2/t11-,13-,14+,15-,16-/m1/s1	BTMJYJDRRKXOHZ-YMILTQATSA-N	c1ccc2c(c1)c(cc(c2O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC112991	PBILEZBWIBJOSA-LNQKNAHKSA-N	n.a.	n.a.	n.a.	460.16	-1.513	-0.637	-0.683	12.0	6.0	184.6	7.0	3.0	InChI=1S/C20H28O12/c1-8(21)9-3-4-11(12(5-9)28-2)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)10(22)6-29-19/h3-5,10,13-20,22-27H,6-7H2,1-2H3/t10-,13+,14+,15+,16-,17-,18+,19+,20+/m0/s1	PBILEZBWIBJOSA-LNQKNAHKSA-N	CC(=O)c1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O)O)O
NPC112993	QOQBENNJNCTRTF-WQAYVDISSA-N	n.a.	n.a.	15894664	286.23	-6.783	5.459	6.66	1.0	0.0	9.23	1.0	3.0	InChI=1S/C30H46O3/c1-19(2)16-21(32)17-20(3)22-10-14-30(7)24-8-9-25-27(4,23(24)11-15-29(22,30)6)13-12-26(33)28(25,5)18-31/h8,16,18,20,22-23,25-26,33H,9-15,17H2,1-7H3/t20-,22-,23-,25+,26+,27+,28+,29-,30+/m0/s1	QOQBENNJNCTRTF-WQAYVDISSA-N	CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CC[C@H]([C@]4(C)C=O)O)[C@H]3CC[C@@]12C)C
NPC112994	BOLICFQQOUMNJR-IAOAGELSSA-N	n.a.	n.a.	10102308	924.09	-3.483	1.474	1.919	26.0	13.0	433.93	5.0	8.0	InChI=1S/C40H28O26/c41-13-1-8(2-14(42)24(13)48)34(54)66-40-33-32-30(62-38(58)12(6-19(46)47)23-22-11(37(57)65-33)5-17(45)27(51)31(22)63-39(23)59)18(61-40)7-60-35(55)9-3-15(43)25(49)28(52)20(9)21-10(36(56)64-32)4-16(44)26(50)29(21)53/h1-5,12,18,23,30,32-33,40-45,48-53H,6-7H2,(H,46,47)/t12?,18-,23+,30-,32+,33-,40+/m1/s1	BOLICFQQOUMNJR-IAOAGELSSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H]3[C@@H]([C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)C(CC(=O)O)[C@H]1c3c(cc(c(c3OC1=O)O)O)C(=O)O2
NPC11301	QUNSGRLNZDSQJC-YSESGOQSSA-N	n.a.	n.a.	n.a.	1240.65	-3.067	1.683	1.273	27.0	17.0	436.21	18.0	9.0	InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49+,50-,51+,52-,53-,54-,56+,57+,58-,59+/m1/s1	QUNSGRLNZDSQJC-YSESGOQSSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@]2(C)[C@H]1[C@H](C[C@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@]21C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O1)O)O)O)C
NPC113012	Aspochalasin I	n.a.	CHEMBL478599	21576438	417.25	-4.928	3.965	4.326	6.0	1.0	89.54	2.0	3.0	InChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1	TYOGSRFPSVCJQL-QYNSZGEFSA-N	CC(C)C[C@H]1[C@@H]2[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@@H](/C=C/C(=O)O[C@@]23C(=N1)O)O)O)C
NPC113033	TWHJFXMQVDTKEL-WTPDJVKMSA-N	n.a.	n.a.	n.a.	484.32	-5.028	4.487	5.288	5.0	0.0	61.83	0.0	7.0	InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23-,24+,25-,26+,27+,28-,29-,30+/m0/s1	TWHJFXMQVDTKEL-WTPDJVKMSA-N	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@]4(C)[C@@H](C)C(=O)CC[C@@H]4[C@]3(C)CC[C@@]21C
NPC113038	BHJTTYPIJUXAIY-IGDIPIFLSA-N	n.a.	n.a.	n.a.	536.26	-3.909	1.95	2.031	10.0	1.0	126.82	8.0	4.0	InChI=1S/C28H40O10/c1-14-18-12-21(33-8)38-27(18,34-9)13-19-22(14)23(36-16(3)30)24(37-17(4)31)28(32)25(5,6)11-10-20(26(19,28)7)35-15(2)29/h12,19-24,32H,1,10-11,13H2,2-9H3/t19-,20-,21-,22-,23+,24-,26-,27+,28+/m0/s1	BHJTTYPIJUXAIY-IGDIPIFLSA-N	C=C1C2=C[C@@H](OC)O[C@@]2(C[C@H]2[C@H]1[C@H]([C@@H]([C@]1(C(C)(C)CC[C@@H]([C@]21C)OC(=O)C)O)OC(=O)C)OC(=O)C)OC
NPC113040	JJDDGXAZWOHMGF-UHFFFAOYSA-N	n.a.	n.a.	n.a.	362.12	-4.253	2.183	3.001	5.0	2.0	83.83	3.0	4.0	InChI=1S/C22H18O5/c1-27-19-11-18(25)21(22(26)12-2-5-14(23)6-3-12)17-8-4-13-10-15(24)7-9-16(13)20(17)19/h2-3,5-7,9-11,23-25H,4,8H2,1H3	JJDDGXAZWOHMGF-UHFFFAOYSA-N	COc1cc(c(c2CCc3cc(ccc3-c12)O)C(=O)c1ccc(cc1)O)O
NPC113044	HDXIQHTUNGFJIC-SFYWSABLSA-N	n.a.	CHEMBL2036080	441901	722.42	-4.408	3.347	3.507	12.0	6.0	176.76	5.0	8.0	InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1	HDXIQHTUNGFJIC-SFYWSABLSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1
NPC113046	PLZDDPSCZHRBOY-JTQLQIEISA-N	n.a.	n.a.	12859936	496.16	-3.525	-0.189	0.514	12.0	6.0	184.6	7.0	8.0	InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3/t10-/m0/s1	PLZDDPSCZHRBOY-JTQLQIEISA-N	CCCCCC[C@@H](C)CC
NPC113050	XQALVQCXPIUNIE-SFYZADRCSA-N	n.a.	n.a.	n.a.	578.38	-4.302	4.797	4.564	8.0	4.0	117.84	3.0	7.0	InChI=1S/C11H16O5/c1-6(4-8(12)10(14)15)7-5-9(13)16-11(7,2)3/h4,7-8,12H,5H2,1-3H3,(H,14,15)/t7-,8+/m1/s1	XQALVQCXPIUNIE-SFYZADRCSA-N	CC(=C[C@@H](C(=O)O)O)[C@H]1CC(=O)OC1(C)C
NPC113055	3-(1,3-Benzodioxol-5-Yl)-8,8-Dimethylpyrano[2,3-F]Chromen-4-One	3-(1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-f]chromen-4-one	CHEMBL3311043	182342	348.1	-4.841	3.956	4.649	5.0	0.0	57.9	1.0	5.0	InChI=1S/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3	WVHJQUXAKZCXEP-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc3c(=O)c(coc23)c2ccc3c(c2)OCO3)O1
NPC113056	Febrifugine	3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one	CHEMBL479432	63224	301.14	-1.08	-0.488	-0.01	6.0	2.0	84.22	4.0	3.0	InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1	FWVHWDSCPKXMDB-LSDHHAIUSA-N	c1ccc2c(c1)c(=O)n(CC(=O)C[C@H]1[C@@H](CCCN1)O)cn2
NPC113078	ZPVLUTBGTWEMGV-XRRVDJEJSA-N	n.a.	n.a.	11310860	234.09	-2.525	1.762	1.806	4.0	1.0	55.76	1.0	3.0	InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12-,13+/m0/s1	ZPVLUTBGTWEMGV-XRRVDJEJSA-N	c1ccc(cc1)[C@@H]1[C@H]([C@@H]2C[C@@H](CC(=O)O2)O1)O
NPC113079	VIUQTXYGNHOJBD-PWSUYJOCSA-N	n.a.	n.a.	10889657	228.14	-2.362	1.428	1.855	4.0	1.0	55.76	4.0	1.0	InChI=1S/C12H20O4/c1-9(13)15-11(2,3)10-5-7-12(4,16-14)8-6-10/h5,7,10,14H,6,8H2,1-4H3/t10-,12+/m1/s1	VIUQTXYGNHOJBD-PWSUYJOCSA-N	CC(=O)OC(C)(C)[C@@H]1C=C[C@@](C)(CC1)OO
NPC113083	VQJMXGXETFHHGG-RNHLGJFBSA-N	n.a.	n.a.	101743838	832.46	-4.873	3.628	4.33	14.0	2.0	178.04	13.0	7.0	InChI=1S/C45H68O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h12-13,25-38,41,47-48H,14-21H2,1-11H3/b22-12+,23-13+/t25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1	VQJMXGXETFHHGG-RNHLGJFBSA-N	C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@@H](C[C@@H]3CC[C@]32[C@]2(CC[C@@H](C(=O)C)[C@@]2(C)[C@@H]1OC(=O)/C(=C/C)/C)O3)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O)OC)O)OC
NPC113086	NVPPTQRKNPFNKS-HMZVGEFBSA-N	n.a.	n.a.	6325527	260.1	-3.974	1.948	2.226	4.0	0.0	44.76	0.0	4.0	InChI=1S/C42H62O15/c1-37(2)16-19(54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49)17-40(5)22(37)10-11-42(7)23(40)9-8-20-21-18-39(4,36(52)53)13-12-38(21,3)14-15-41(20,42)6/h8-9,19,22-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t19-,22?,23?,24+,25+,26+,27+,28-,29+,30+,31-,34+,35-,38-,39+,40+,41?,42-/m1/s1	NVPPTQRKNPFNKS-HMZVGEFBSA-N	CC1(C)C[C@H](C[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CCC12C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
NPC113089	7,3',4'-Trimethoxyflavone	2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one	CHEMBL13473	154227	312.1	-5.364	2.97	3.613	5.0	0.0	57.9	4.0	3.0	InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3	VSFZYCDPDWSYSS-UHFFFAOYSA-N	COc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC
NPC113098	R-(+)-Marmin	7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one	CHEMBL1078441	6450230	332.16	-3.351	2.406	2.603	5.0	2.0	79.9	7.0	2.0	InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1	QYYKWTUUCOTGNS-JIIJFUIFSA-N	C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(O)(C)C)O
NPC113101	BJHIKXHVCXFQLS-UYFOZJQFSA-N	n.a.	n.a.	5984	180.06	0.129	-2.4	-2.184	6.0	5.0	118.22	5.0	0.0	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1	BJHIKXHVCXFQLS-UYFOZJQFSA-N	C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
NPC113104	BAHUBXAYVOCLNA-MKWBBVNXSA-N	n.a.	n.a.	51666243	376.15	-3.07	2.087	1.908	7.0	2.0	106.2	7.0	2.0	InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m0/s1	BAHUBXAYVOCLNA-MKWBBVNXSA-N	C/C=C(/C)\C(=O)O[C@@H](c1cc2ccc(=O)oc2cc1OC)[C@@H](C(C)(C)O)O
NPC113122	AFDXODALSZRGIH-DAXSKMNVSA-N	n.a.	n.a.	1550936	178.06	-2.335	1.637	2.33	3.0	1.0	46.53	3.0	1.0	InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4-	AFDXODALSZRGIH-DAXSKMNVSA-N	COc1ccc(cc1)/C=C\C(=O)O
NPC113157	OTVKODSLMTVIMI-YYOGYJHTSA-N	n.a.	n.a.	n.a.	444.29	-4.496	3.055	3.413	5.0	2.0	75.99	1.0	6.0	InChI=1S/C27H40O5/c1-15-22-21(31-27(15)10-9-24(2,14-28)32-27)12-19-18-6-5-16-11-17(29)7-8-25(16,3)23(18)20(30)13-26(19,22)4/h5,15,17-19,21-23,28-29H,6-14H2,1-4H3/t15-,17-,18-,19+,21+,22+,23+,24-,25-,26-,27-/m0/s1	OTVKODSLMTVIMI-YYOGYJHTSA-N	C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O)O[C@@]21CC[C@@](C)(CO)O2
NPC113163	Hydnocarpin	5,7-dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one	CHEMBL89401	11431204	464.11	-4.67	2.842	3.992	9.0	4.0	138.82	4.0	5.0	InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)32-18-5-3-12(6-21(18)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)33-19/h2-10,23,25-29H,11H2,1H3/t23-,25-/m1/s1	ZYWKQKQEAVWKHD-ILBGXUMGSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO)Oc2ccc(cc2O1)c1cc(=O)c2c(cc(cc2o1)O)O
NPC113169	HBPNZWWAQVKYPJ-KVJONVAJSA-N	n.a.	n.a.	15837430	368.17	-2.965	2.985	2.982	6.0	2.0	74.79	2.0	5.0	InChI=1S/C21H24N2O4/c1-11-14-9-23-8-7-13-12-5-3-4-6-16(12)22-18(13)19(23)20(24)17(14)15(10-27-11)21(25)26-2/h3-6,10-11,14,17,19-20,22,24H,7-9H2,1-2H3/t11-,14+,17+,19-,20+/m1/s1	HBPNZWWAQVKYPJ-KVJONVAJSA-N	C[C@@H]1[C@@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3[C@H]([C@@H]2C(=CO1)C(=O)OC)O
NPC113170	UIKNKYMMENGHMR-XBTLXHJMSA-N	n.a.	n.a.	11553935	438.35	-7.323	5.531	7.946	2.0	1.0	29.46	3.0	5.0	InChI=1S/C30H46O2/c1-18(2)21-14-19-10-11-24-27(3,4)12-9-13-29(24,7)22(19)17-23(21)32-26-16-20-15-25(31)30(26,8)28(20,5)6/h14,17-18,20,24-26,31H,9-13,15-16H2,1-8H3/t20-,24-,25+,26-,29+,30+/m0/s1	UIKNKYMMENGHMR-XBTLXHJMSA-N	CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O[C@H]1C[C@@H]2C[C@H]([C@@]1(C)C2(C)C)O
NPC113171	GWXSHQWMMUKHDX-UHFFFAOYSA-N	n.a.	n.a.	197388	454.31	-5.129	5.344	5.043	4.0	1.0	71.44	1.0	5.0	InChI=1S/C29H42O4/c1-17-23(31)21(30)15-20-18-7-10-29(6)22-16-26(3,24(32)33)12-11-25(22,2)13-14-28(29,5)19(18)8-9-27(17,20)4/h15,18-19,22,31H,7-14,16H2,1-6H3,(H,32,33)	GWXSHQWMMUKHDX-UHFFFAOYSA-N	CC1=C(C(=O)C=C2C3CCC4(C)C5CC(C)(CCC5(C)CCC4(C)C3CCC12C)C(=O)O)O
NPC113172	KICSREDCVHEFSG-YQTDCCHMSA-N	n.a.	n.a.	n.a.	398.17	-4.164	2.976	4.809	6.0	2.0	93.06	5.0	3.0	InChI=1S/C23H26O6/c1-12(2)6-7-16-18(28-5)9-14-8-15-10-23(4,29-13(3)24)11-17(25)19(15)22(27)20(14)21(16)26/h6-9,12,26-27H,10-11H2,1-5H3/b7-6+/t23-/m0/s1	KICSREDCVHEFSG-YQTDCCHMSA-N	CC(C)/C=C/c1c(cc2cc3C[C@@](C)(CC(=O)c3c(c2c1O)O)OC(=O)C)OC
NPC113184	PVZOTDQMEIOVQO-UHFFFAOYSA-N	n.a.	n.a.	5317152	220.15	-3.901	2.913	2.96	2.0	0.0	29.6	1.0	3.0	InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3	PVZOTDQMEIOVQO-UHFFFAOYSA-N	C=C(C)C1CCC(=O)C23CCC(C)C2(C1)O3
NPC113190	QKIXPDCJWBLNDB-NXWJKSKQSA-N	n.a.	n.a.	n.a.	336.27	-5.365	4.378	4.805	3.0	1.0	46.53	6.0	2.0	InChI=1S/C21H36O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h10,13,15-17,23H,7-9,11-12,14H2,1-6H3/t15-,16-,17-,20+,21-/m1/s1	QKIXPDCJWBLNDB-NXWJKSKQSA-N	C[C@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2C=C[C@@]1(C)O)CC(=O)OC
NPC113199	KUDNOVFCFRUERQ-UHFFFAOYSA-N	n.a.	n.a.	556972	406.38	-7.263	5.052	10.224	2.0	0.0	26.3	23.0	0.0	InChI=1S/C27H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h18-19,22-23H,3-17,20-21,24-26H2,1-2H3	KUDNOVFCFRUERQ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)OC
NPC113212	CDAISMWEOUEBRE-UHFFFAOYSA-N	n.a.	n.a.	892	180.06	-0.353	-2.328	-3.057	6.0	6.0	121.38	0.0	1.0	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H	CDAISMWEOUEBRE-UHFFFAOYSA-N	C1(C(C(C(C(C1O)O)O)O)O)O
NPC113219	KXEWLJDTPOIUSH-AURGCDHCSA-N	n.a.	n.a.	45358128	388.14	-0.83	-0.534	-0.868	10.0	6.0	166.14	6.0	3.0	InChI=1S/C17H24O10/c18-3-7-1-2-8-9(10(21)4-19)6-25-16(12(7)8)27-17-15(24)14(23)13(22)11(5-20)26-17/h1,6,8,11-20,22-24H,2-5H2/t8-,11-,12-,13-,14+,15-,16+,17?/m1/s1	KXEWLJDTPOIUSH-AURGCDHCSA-N	C1=C(CO)[C@@H]2[C@H](C1)C(=CO[C@H]2OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)CO
NPC113234	PVFLFWDDTSZLLR-KHSPZFQYSA-N	n.a.	n.a.	21580511	456.36	-5.381	5.254	6.644	3.0	1.0	46.53	2.0	5.0	InChI=1S/C30H48O3/c1-19-10-15-30(33-18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30+/m1/s1	PVFLFWDDTSZLLR-KHSPZFQYSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@H]1C)OC=O
NPC113239	CBXFSJPKRGHKGL-WFKFFMJQSA-N	n.a.	n.a.	5322113	222.16	-3.762	3.197	3.0	2.0	0.0	26.3	10.0	0.0	InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/b7-6+,11-10-	CBXFSJPKRGHKGL-WFKFFMJQSA-N	C=CCC/C=C/CC/C=C\CCC(=O)OC
NPC113243	YEDSHUOBTRDKLW-YWBBTBBSSA-N	n.a.	n.a.	5318906	222.2	-3.094	3.728	4.264	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-10-6-5-7-12-8-9-13(15(3,4)16)11(2)14(10)12/h7,10-11,13-14,16H,5-6,8-9H2,1-4H3/t10-,11+,13?,14?/m0/s1	YEDSHUOBTRDKLW-YWBBTBBSSA-N	C[C@H]1CCC=C2CCC([C@@H](C)C12)C(C)(C)O
NPC113262	SPFLAGMYUISNQO-YVSQCEKWSA-N	n.a.	n.a.	n.a.	1964.94	-3.383	1.621	2.18	43.0	22.0	662.41	34.0	13.0	InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60-,61-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,78+,79+,80+,81+,82+,83+,84-,85+,89+,90+,91+,92-,93+,94-/m0/s1	SPFLAGMYUISNQO-YVSQCEKWSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@H](C)O[C@@H]1OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)C[C@@H]2O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O)O)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O
NPC113263	LSRNBGXEEKNZHN-UHFFFAOYSA-N	n.a.	n.a.	519465	168.12	-2.403	1.702	2.482	2.0	0.0	26.3	0.0	2.0	InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3	LSRNBGXEEKNZHN-UHFFFAOYSA-N	CC1CCC2C(C)COC(=O)C12
NPC113272	SDBITTRHSROXCY-XESRLCDHSA-N	n.a.	n.a.	24721223	484.21	-4.071	2.3	3.612	8.0	2.0	119.36	2.0	5.0	InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14-,15-,16-,17-,20+/m0/s1	SDBITTRHSROXCY-XESRLCDHSA-N	C=C1CC[C@H]2[C@H](/C=C(\C)/C(=O)[C@]3(C[C@H](C)[C@@H]([C@@H]3[C@H]1O)O)O)C2(C)C
NPC113278	JTSPVWIYQLSMER-ZROIWOOFSA-N	n.a.	n.a.	5352147	222.2	-4.128	3.791	4.333	1.0	1.0	20.23	7.0	0.0	InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9-	JTSPVWIYQLSMER-ZROIWOOFSA-N	CC(=CCC/C(=C\CC(CO)C(=C)C)/C)C
NPC113286	XXDVGEYVTWJVBB-UHFFFAOYSA-N	n.a.	n.a.	549769	218.17	-3.857	3.232	4.687	1.0	0.0	17.07	6.0	0.0	InChI=1S/C15H22O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6-7,9-12H,5,8H2,1-4H3	XXDVGEYVTWJVBB-UHFFFAOYSA-N	CC(=CCCC(=CC=CC(=CC=O)C)C)C
NPC113289	BHSZYKGHISLXHM-NXQDGPRDSA-N	n.a.	n.a.	n.a.	508.37	-4.527	4.05	5.313	1.0	0.0	17.07	12.0	1.0	InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9+,18-11+,19-13+,21-12+,24-15+,27-26+,30-16+,31-17+,32-20+,33-22+,34-23+	BHSZYKGHISLXHM-NXQDGPRDSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O
NPC113294	NBILMSHCIXKQRW-CVRLYYSRSA-N	n.a.	n.a.	10546979	368.14	-4.644	2.269	2.594	7.0	4.0	107.89	2.0	4.0	InChI=1S/C20H20N2O5/c23-13-10-16-18(14(24)9-15(27-16)11-5-2-1-3-6-11)19(25)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,10,12,15,23,25H,4,7-9H2,(H2,21,22,26)/t12?,15-/m0/s1	NBILMSHCIXKQRW-CVRLYYSRSA-N	c1ccc(cc1)[C@@H]1CC(=O)c2c(cc(c(C3CCCN=C(N3)O)c2O)O)O1
NPC113307	Fluoren-9-One	fluoren-9-one	CHEMBL571655	10241	180.06	-4.756	2.935	3.198	1.0	0.0	17.07	0.0	3.0	InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H	YLQWCDOCJODRMT-UHFFFAOYSA-N	O=C1c2ccccc2c2c1cccc2
NPC113309	ZVSXALWTWGTZSP-UHFFFAOYSA-N	n.a.	n.a.	13940641	344.09	-3.682	2.441	2.856	7.0	3.0	105.45	1.0	4.0	InChI=1S/C18H16O7/c1-8-11(23-2)6-12-14(15(8)20)17(21)18(22)9-4-3-5-10(19)16(9)24-7-13(18)25-12/h3-6,13,19-20,22H,7H2,1-2H3	ZVSXALWTWGTZSP-UHFFFAOYSA-N	Cc1c(cc2c(c1O)C(=O)C1(c3cccc(c3OCC1O2)O)O)OC
NPC113312	TYSAUBJSWFSOCQ-NHUPTLIOSA-N	n.a.	n.a.	5315791	348.23	-4.397	2.652	2.791	4.0	1.0	55.76	2.0	5.0	InChI=1S/C21H32O4/c1-17-7-4-8-18(2,16(22)24-3)14(17)5-9-19-11-20(23)13-25-21(20,12-19)10-6-15(17)19/h14-15,23H,4-13H2,1-3H3/t14-,15-,17+,18+,19+,20+,21-/m0/s1	TYSAUBJSWFSOCQ-NHUPTLIOSA-N	C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@]4(CO[C@@]4(CC[C@@H]23)C1)O)C(=O)OC
NPC11332	Rel-Solamin	(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one	CHEMBL320753	11813755	564.48	-7.07	5.113	10.712	5.0	3.0	83.06	26.0	2.0	InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1	RBSBTRALZZSVBA-OTUMHNDOSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@H]([C@@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O)O1)O
NPC113330	SXCIHQFSGVEIHK-HUGTUPKYSA-N	n.a.	n.a.	n.a.	196.07	-1.411	0.704	0.855	4.0	0.0	52.6	3.0	1.0	InChI=1S/C10H12O4/c1-3-4-8-9(13-7(2)11)5-6-10(12)14-8/h3-6,8-9H,1-2H3/b4-3+/t8-,9-/m1/s1	SXCIHQFSGVEIHK-HUGTUPKYSA-N	C/C=C/[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)C
NPC113338	VWYANPOOORUCFJ-LBENTBMWSA-N	n.a.	n.a.	n.a.	426.39	-6.432	5.518	7.219	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23+,24+,25-,27+,28+,29+,30-/m0/s1	VWYANPOOORUCFJ-LBENTBMWSA-N	CC(C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@@]21C)O
NPC113361	LEQCLUFJRGKLOA-WHGMAZNNSA-N	n.a.	n.a.	n.a.	780.47	-4.02	2.94	3.292	13.0	8.0	215.83	7.0	7.0	InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24-,25-,26-,27+,28-,29+,30-,31+,32+,33+,34-,35+,39-,40+,41+,42+/m1/s1	LEQCLUFJRGKLOA-WHGMAZNNSA-N	CC1(C)CC[C@@]2(CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](C(C)(C)[C@H]5CC[C@]34C)O[C@H]3[C@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O[C@@H]3[C@H]([C@@H]([C@@H]([C@H](CO)O3)O)O)O)[C@H]2C1)C(=O)O
NPC113362	AOHJIOAWGLUAQU-UHFFFAOYSA-N	n.a.	n.a.	5319783	214.15	-1.959	2.584	3.063	2.0	1.0	19.03	0.0	3.0	InChI=1S/C14H18N2/c1-9-5-4-6-11-12-7-8-16(3)10(2)14(12)15-13(9)11/h4-6,10,15H,7-8H2,1-3H3	AOHJIOAWGLUAQU-UHFFFAOYSA-N	Cc1cccc2c3CCN(C)C(C)c3[nH]c12
NPC113364	HVIDBSFBKXOQKK-DHZHZOJOSA-N	n.a.	n.a.	n.a.	458.25	-3.969	5.054	7.967	4.0	1.0	55.76	5.0	4.0	InChI=1S/C30H34O4/c1-19(2)7-9-21-17-20(18-22-13-15-30(5,6)34-28(21)22)8-11-25(31)23-10-12-26-24(27(23)32)14-16-29(3,4)33-26/h7-8,10-13,15,17-18,32H,9,14,16H2,1-6H3/b11-8+	HVIDBSFBKXOQKK-DHZHZOJOSA-N	CC(=CCc1cc(/C=C/C(=O)c2ccc3c(CCC(C)(C)O3)c2O)cc2C=CC(C)(C)Oc12)C
NPC113367	FFNJJDOZGFQMOU-UHFFFAOYSA-N	n.a.	n.a.	102510329	316.17	-3.732	2.69	3.931	4.0	4.0	80.92	4.0	2.0	InChI=1S/C19H24O4/c1-10(2)14-7-5-12(16(20)18(14)22)9-13-6-8-15(11(3)4)19(23)17(13)21/h5-8,10-11,20-23H,9H2,1-4H3	FFNJJDOZGFQMOU-UHFFFAOYSA-N	CC(C)c1ccc(Cc2ccc(C(C)C)c(c2O)O)c(c1O)O
NPC113370	Lupulone B	7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one	CHEMBL479882	11258041	398.25	-3.908	2.585	5.471	4.0	0.0	60.44	6.0	2.0	InChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3	MJXCRNGPAMBYDU-UHFFFAOYSA-N	CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C
NPC113374	NURPXYQPDMVKOY-RUKZUWONSA-N	n.a.	n.a.	3083381	443.3	-3.809	3.315	2.955	5.0	3.0	78.79	0.0	6.0	InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15+,16-,17-,18-,19+,21+,23+,24-,25-,26-,27-/m0/s1	NURPXYQPDMVKOY-RUKZUWONSA-N	C[C@H]1C[C@@H]2[C@H]([C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@]6(C)[C@H]5[C@H](C4=C3C)O)O)O2)NC1
NPC113385	AJRGNJQJDOBFRE-YOURJPLGSA-N	n.a.	n.a.	n.a.	484.32	-4.351	4.22	4.95	5.0	1.0	76.13	6.0	5.0	InChI=1S/C30H44O5/c1-17(24(33)16-30(7)27(3,4)35-30)21-8-9-22-26-23(11-13-29(21,22)6)28(5)12-10-20(32)14-19(28)15-25(26)34-18(2)31/h10,12,14,17,21-26,33H,8-9,11,13,15-16H2,1-7H3/t17-,21+,22-,23-,24-,25+,26-,28-,29+,30-/m0/s1	AJRGNJQJDOBFRE-YOURJPLGSA-N	C[C@@H]([C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3OC(=O)C)[C@H](C[C@@]1(C)C(C)(C)O1)O
NPC113391	MTMPFCKKJBWSKK-UHFFFAOYSA-N	n.a.	n.a.	53462478	396.18	-2.641	0.737	-0.264	8.0	5.0	136.68	6.0	3.0	InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3	MTMPFCKKJBWSKK-UHFFFAOYSA-N	CC1Cc2cc(CO)c(CCOC3C(C(C(C(CO)O3)O)O)O)c(C)c2C1=O
NPC113393	WLUUXQOJNUDCBK-QLEMLULZSA-N	n.a.	CHEMBL1813343	n.a.	360.23	-4.408	3.785	5.243	4.0	3.0	69.92	3.0	3.0	InChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,24H,7-11H2,1-6H3/t13-,14+,22+/m1/s1	WLUUXQOJNUDCBK-QLEMLULZSA-N	CCO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C
NPC113405	KZDQCMANBVVZQK-AAYQGVKESA-N	n.a.	n.a.	n.a.	343.29	-5.358	4.287	5.181	2.0	0.0	12.47	1.0	5.0	InChI=1S/C23H37NO/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25-15/h5,15,17-21H,6-14H2,1-4H3/t15-,17-,18-,19-,20+,21+,22+,23+/m1/s1	KZDQCMANBVVZQK-AAYQGVKESA-N	C[C@@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23CO1)N(C)C
NPC113414	KDXWZGOCBQGWEB-QZWSAEFYSA-N	n.a.	n.a.	42607808	696.21	-4.89	2.254	2.122	15.0	7.0	231.13	11.0	6.0	InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27?,29+,30-,31?,32+,33+,34-,35?/m0/s1	KDXWZGOCBQGWEB-QZWSAEFYSA-N	c1cc(ccc1/C=C/C(=O)OCC1(CO[C@H]([C@H]1O)OC1[C@H]([C@@H](C(CO)O[C@H]1Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(cc2O1)O)O)O)O)O
NPC113416	PAPHRQZMDUSBBD-MZXGMOTRSA-N	n.a.	n.a.	n.a.	476.13	-2.736	0.844	1.372	11.0	6.0	175.37	6.0	4.0	InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/t17-,18+,20+,21-,22+,23+/m0/s1	PAPHRQZMDUSBBD-MZXGMOTRSA-N	c1cc(c(cc1C=CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]2[C@H](OC[C@@H](c3ccc(c(c3)O)O)O2)O1)O)O)O)O
NPC113425	JZDMFDWKCWMAMI-FVRXVPJRSA-N	n.a.	CHEMBL485810	10453620	400.22	-5.321	3.539	4.093	5.0	1.0	71.59	1.0	7.0	InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3/t13-,14+,15+,16-,17+,18-,20-,21+,22-,23+,24-/m1/s1	JZDMFDWKCWMAMI-FVRXVPJRSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C[C@@H]3[C@]12O3)[C@@]12C=CC(=O)O[C@@H]1O2)O
NPC113428	Shikonofuran C	[1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbutanoate	CHEMBL1946217	5321288	358.18	-4.058	4.489	5.503	5.0	2.0	79.9	8.0	2.0	InChI=1S/C21H26O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3	RQSVDMLEQSPRMK-UHFFFAOYSA-N	CC(CC(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C
NPC113433	Euphorbiaproliferin A	n.a.	CHEMBL1927830	56601083	764.36	-4.481	1.417	3.636	15.0	0.0	193.33	18.0	4.0	InChI=1S/C39H56O15/c1-14-27(44)50-30-28-31(49-22(7)41)38-18-47-37(13,29(38)25(35(10,11)52-23(8)42)15-16-26(38)48-21(6)40)34(51-32(45)19(2)3)39(28,53-24(9)43)17-36(30,12)54-33(46)20(4)5/h15-16,19-20,25-26,28-31,34H,14,17-18H2,1-13H3/t25-,26+,28+,29-,30+,31+,34+,36+,37+,38+,39+/m0/s1	SKVOKCRGVKYGQI-RHCYJGMYSA-N	CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]34CO[C@@]([C@H]([C@]2(C[C@@]1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C(C)C)([C@@H]4[C@H](C=C[C@H]3OC(=O)C)C(OC(=O)C)(C)C)C
NPC113434	MFNFQWNYANZKCQ-SQWLQELKSA-N	n.a.	n.a.	n.a.	298.18	-2.3	1.323	2.091	5.0	2.0	75.99	8.0	1.0	InChI=1S/C16H26O5/c1-11(2)14(21-19)9-10-16(3,18)13-7-5-12(6-8-13)15(17)20-4/h5,13-14,18-19H,1,6-10H2,2-4H3/t13-,14+,16+/m0/s1	MFNFQWNYANZKCQ-SQWLQELKSA-N	C=C(C)[C@@H](CC[C@](C)([C@H]1CC=C(CC1)C(=O)OC)O)OO
NPC113437	JRKLDODSWMIKBO-PNQSQFOBSA-N	n.a.	n.a.	5315716	624.29	-4.79	3.204	4.039	10.0	1.0	137.96	10.0	5.0	InChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-30(43-21(3)37)31-34(7,32(44-22(4)38)29(40)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13+/t24-,25-,26-,29+,30+,31-,32-,34+,35-/m0/s1	JRKLDODSWMIKBO-PNQSQFOBSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1)OC(=O)C)O
NPC113439	DZGWKZQZDPEAAS-KDCNAGLISA-N	n.a.	n.a.	n.a.	1127.51	-0.948	0.712	0.994	24.0	9.0	349.43	21.0	5.0	InChI=1S/C54H77N7O17S/c1-8-30(3)44-54(72)78-32(5)45(59-47(65)38(24-19-33-15-20-36(62)21-16-33)55-50(68)42(76-7)29-77-79(73,74)75)51(69)57-40(27-35-17-22-37(63)23-18-35)48(66)56-39-25-26-43(64)61(52(39)70)46(31(4)9-2)53(71)60(6)41(49(67)58-44)28-34-13-11-10-12-14-34/h10-17,20-22,30-32,35,37-46,62-64H,8-9,18-19,23-29H2,1-7H3,(H,55,68)(H,56,66)(H,57,69)(H,58,67)(H,59,65)(H,73,74,75)/t30-,31-,32+,35-,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-/m0/s1	DZGWKZQZDPEAAS-KDCNAGLISA-N	CC[C@H](C)[C@H]1C(=O)O[C@H](C)[C@@H](C(=N[C@@H](C[C@H]2C=C[C@@H](CC2)O)C(=N[C@H]2CC[C@H](N([C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc3ccccc3)C(=N1)O)C2=O)O)O)O)N=C([C@@H](CCc1ccc(cc1)O)N=C([C@@H](COS(=O)(=O)O)OC)O)O
NPC113454	IBLVXEYFNXARNP-MEWTXHHRSA-N	n.a.	n.a.	n.a.	557.23	-0.27	-2.295	-4.553	20.0	16.0	345.71	5.0	2.0	InChI=1S/C19H31N11O9/c20-6-2-23-17(38)12(7-1-11(33)29-18(21)28-7)30-14(35)8(3-24-19(22)39)25-15(36)10(5-32)27-16(37)9(4-31)26-13(6)34/h3,6-7,9-12,31-33H,1-2,4-5,20H2,(H,23,38)(H,25,36)(H,26,34)(H,27,37)(H,30,35)(H3,21,28,29)(H3,22,24,39)/b8-3-/t6-,7-,9-,10-,11+,12-/m0/s1	IBLVXEYFNXARNP-MEWTXHHRSA-N	C1[C@@H]([C@H]2C(=NC[C@@H](C(=N[C@@H](CO)C(=N[C@@H](CO)C(=N/C(=C\NC(=N)O)/C(=N2)O)O)O)O)N)O)NC(=N)N[C@@H]1O
NPC113455	CLCDMQIWPVOTMQ-RKJOYVLNSA-N	n.a.	CHEMBL592589	15837283	562.23	-4.505	3.616	3.492	10.0	1.0	104.79	9.0	7.0	InChI=1S/C31H34N2O8/c1-6-17-15-33-24-13-20(17)29(28(35)39-5,16-40-27(34)18-11-22(36-2)26(38-4)23(12-18)37-3)30-14-25(33)41-31(24,30)32-21-10-8-7-9-19(21)30/h6-12,20,24-25,32H,13-16H2,1-5H3/b17-6+/t20-,24-,25-,29-,30-,31-/m0/s1	CLCDMQIWPVOTMQ-RKJOYVLNSA-N	C/C=C/1\CN2[C@H]3C[C@@H]1[C@@](COC(=O)c1cc(c(c(c1)OC)OC)OC)(C(=O)OC)[C@]14C[C@@H]2O[C@@]34Nc2ccccc12
NPC113463	OVWDRYCZWVUZQT-PUQDOQKCSA-N	n.a.	n.a.	11706085	504.26	-2.607	0.065	0.464	11.0	6.0	175.37	9.0	3.0	InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1	OVWDRYCZWVUZQT-PUQDOQKCSA-N	CC1=C(CCC(=O)C)C(C)(C)C[C@@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O
NPC113472	DOUGJCUAIIVOOP-XFTRUYOKSA-N	n.a.	n.a.	10645581	416.26	-3.403	3.093	3.229	5.0	1.0	72.83	9.0	2.0	InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21-,22-,25-/m0/s1	DOUGJCUAIIVOOP-XFTRUYOKSA-N	CC(=CCC[C@@]1(C)C[C@@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@H](CC(=O)C)OC2)O)C
NPC113478	KIUSNPVZHFRLAJ-IUCAKERBSA-N	n.a.	n.a.	n.a.	322.32	-4.512	5.36	7.413	1.0	0.0	17.07	17.0	0.0	InChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3/t8-,9-/m0/s1	KIUSNPVZHFRLAJ-IUCAKERBSA-N	Cc1c(C[C@@H]([C@H](CO)O)O)nccn1
NPC11348	RLBJJNRBJCBSKL-BREBYQMCSA-N	n.a.	n.a.	n.a.	282.11	-1.264	0.686	0.437	6.0	2.0	85.22	5.0	2.0	InChI=1S/C14H18O6/c1-18-11-4-3-8(5-12(11)19-2)13-9(6-15)10(7-16)14(17)20-13/h3-5,9-10,13,15-16H,6-7H2,1-2H3/t9-,10-,13+/m1/s1	RLBJJNRBJCBSKL-BREBYQMCSA-N	COc1ccc(cc1OC)[C@H]1[C@H](CO)[C@@H](CO)C(=O)O1
NPC113483	AYCWAZBZIGHZRC-LYDRAKHJSA-N	n.a.	n.a.	n.a.	504.2	-3.49	0.886	1.298	10.0	5.0	155.14	4.0	5.0	InChI=1S/C22H26O8/c1-25-18-7-13(8-19(26-2)22(18)27-3)21-14(9-23)15(10-28-21)20(24)12-4-5-16-17(6-12)30-11-29-16/h4-8,14-15,20-21,23-24H,9-11H2,1-3H3/t14-,15-,20-,21+/m1/s1	AYCWAZBZIGHZRC-LYDRAKHJSA-N	COc1cc(cc(c1OC)OC)[C@H]1[C@H](CO)[C@@H](CO1)[C@@H](c1ccc2c(c1)OCO2)O
NPC113492	HQXJXOYLPWCMGL-FQEVSTJZSA-N	n.a.	n.a.	14440530	378.28	-5.006	4.365	5.57	4.0	2.0	66.76	16.0	1.0	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3/t20-/m0/s1	HQXJXOYLPWCMGL-FQEVSTJZSA-N	CCCCCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O
NPC113495	4-(4-Hydroxy-Benzyl)-3-[2-(3-Hydroxy-Phenyl)-Ethyl]-5-Methoxy-Phenol	3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol	CHEMBL182906	11187204	350.15	-3.537	3.816	4.044	4.0	3.0	69.92	6.0	3.0	InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3	GSRRYHALFWAEMW-UHFFFAOYSA-N	COc1cc(cc(CCc2cccc(c2)O)c1Cc1ccc(cc1)O)O
NPC1135	WGPMCTNBJPAHNW-QZYKCYMZSA-N	n.a.	n.a.	15747356	726.52	-7.871	6.815	11.344	5.0	0.0	53.99	13.0	6.0	InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+/t13-,15-,16-,17+,18-,19+,20-,21-,23-,24-/m1/s1	WGPMCTNBJPAHNW-QZYKCYMZSA-N	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O)O
NPC113511	BYXHHIFURZUBKJ-JHTHEGFKSA-N	n.a.	n.a.	16736245	572.23	-3.705	1.576	2.285	11.0	5.0	176.12	8.0	5.0	InChI=1S/C30H36O11/c1-13-10-18(32)22-14(2)11-19(24-15(3)29(37)41-28(24)23(13)22)39-21(33)9-6-16-4-7-17(8-5-16)38-30-27(36)26(35)25(34)20(12-31)40-30/h4-5,7-8,10,15,19-20,23-28,30-31,34-36H,6,9,11-12H2,1-3H3/t15-,19-,20+,23-,24+,25+,26-,27+,28+,30+/m0/s1	BYXHHIFURZUBKJ-JHTHEGFKSA-N	CC1=CC(=O)C2=C(C)C[C@@H]([C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12)OC(=O)CCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC113513	BNFPVVDVDBOSCD-NLCRKWOCSA-N	n.a.	n.a.	11164455	366.15	-0.617	-1.506	-1.392	10.0	6.0	158.3	7.0	2.0	InChI=1S/C15H26O10/c1-2-3-4-22-15-13(21)11(19)10(18)8(25-15)6-24-14-12(20)9(17)7(16)5-23-14/h2,7-21H,1,3-6H2/t7-,8+,9-,10+,11-,12+,13+,14-,15+/m0/s1	BNFPVVDVDBOSCD-NLCRKWOCSA-N	C=CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O
NPC113515	ZFEKJLMOQMMNLF-NPPFBWRTSA-N	n.a.	n.a.	100978861	504.2	-4.452	2.489	2.972	10.0	2.0	129.98	11.0	3.0	InChI=1S/C26H32O10/c1-13(27)35-11-17-7-15-8-21(33-5)25(30)26(34-6)23(15)22(18(17)12-36-14(2)28)16-9-19(31-3)24(29)20(10-16)32-4/h8-10,17-18,22,29-30H,7,11-12H2,1-6H3/t17-,18-,22+/m0/s1	ZFEKJLMOQMMNLF-NPPFBWRTSA-N	CC(=O)OC[C@@H]1Cc2cc(c(c(c2[C@H](c2cc(c(c(c2)OC)O)OC)[C@H]1COC(=O)C)OC)O)OC
NPC113549	CSFQQZOIHVWGMN-BQYQJAHWSA-N	n.a.	n.a.	5382459	417.19	-1.514	0.93	-0.146	9.0	4.0	128.28	8.0	3.0	InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+	CSFQQZOIHVWGMN-BQYQJAHWSA-N	CN(CCc1cn(cn1)C1C(C(C(C(CO)O1)O)O)O)C(=O)/C=C/c1ccccc1
NPC113550	Beilschmin D	4-methoxy-6-[(1S,3S,4R,5S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole	CHEMBL2204390	71455792	414.13	-6.1	3.592	3.977	8.0	0.0	77.14	4.0	6.0	InChI=1S/C22H22O8/c1-11-18(12-5-14(23-3)19-16(6-12)25-9-27-19)29-22(21(11,2)30-22)13-7-15(24-4)20-17(8-13)26-10-28-20/h5-8,11,18H,9-10H2,1-4H3/t11-,18+,21+,22+/m1/s1	CVGWCATWCAZNFN-YMIXRQRSSA-N	COc1cc(cc2c1OCO2)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c2c(c1)OCO2
NPC113551	QNXPGBVADTYHLK-SUSMIJOYSA-N	n.a.	n.a.	101847654	239.15	-2.015	1.489	1.542	4.0	0.0	30.93	6.0	1.0	InChI=1S/C39H62O13/c1-17-12-27(41)39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-13-21(8-10-37(20,4)23(22)9-11-38(24,28)5)49-36-33(46)31(44)34(26(15-40)50-36)51-35-32(45)30(43)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+,25+,26-,27+,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39+/m1/s1	QNXPGBVADTYHLK-SUSMIJOYSA-N	C[C@@H]1C[C@@H]([C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O)O2)OC1)O
NPC113552	WQHWOZANSOUSAY-LZBAHHAZSA-N	n.a.	n.a.	12000062	664.4	-4.492	3.804	4.813	8.0	6.0	147.66	8.0	6.0	InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3/b10-9+/t27?,28-,29-,30?,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1	WQHWOZANSOUSAY-LZBAHHAZSA-N	C=C1CC[C@H]2[C@@](C)(CC[C@H]([C@@]2(C)CO)O)[C@@H]1/C=C/C1=CC(C(C[C@@H]2C(=C)CC[C@H]3[C@@]2(C)CC[C@H]([C@@]3(C)CO)O)C2=CCOC2=O)OC1=O
NPC113574	BTMQZYLHKCMAJQ-YULOTTGWSA-N	n.a.	n.a.	6324853	394.16	-2.635	-0.424	-0.358	8.0	4.0	133.52	0.0	5.0	InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+,16-,18+,19?,20-/m1/s1	BTMQZYLHKCMAJQ-YULOTTGWSA-N	CC1=CC(=O)C[C@@]2(C)[C@H]1[C@H]([C@@H]1[C@]34COC(C)([C@H]4[C@H](C(=O)O1)O)[C@H]([C@@H]([C@H]23)O)O)O
NPC11358	FCSRUSQUAVXUKK-IPYPFGDCSA-N	n.a.	n.a.	118976561	222.2	-2.583	3.647	4.426	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m1/s1	FCSRUSQUAVXUKK-IPYPFGDCSA-N	CC1=CCC[C@@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O
NPC113593	NYURKVQAEBXAOF-UHFFFAOYSA-N	n.a.	n.a.	14285099	574.18	-5.015	2.71	5.813	10.0	6.0	173.98	3.0	6.0	InChI=1S/C32H30O10/c1-31(39)9-17-23(15-5-13(41-3)7-19(33)25(15)29(37)27(17)21(35)11-31)24-16-6-14(42-4)8-20(34)26(16)30(38)28-18(24)10-32(2,40)12-22(28)36/h5-8,33-34,37-40H,9-12H2,1-4H3	NYURKVQAEBXAOF-UHFFFAOYSA-N	CC1(Cc2c(c3cc(cc(c3c(c2C(=O)C1)O)O)OC)c1c2cc(cc(c2c(c2c1CC(C)(CC2=O)O)O)O)OC)O
NPC1136	OUSLYTBGQGKTME-SDNPDTISSA-N	n.a.	n.a.	66840962	343.09	-0.885	-1.23	-0.673	10.0	5.0	149.15	3.0	3.0	InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13?,14?/m1/s1	OUSLYTBGQGKTME-SDNPDTISSA-N	c1ccc2c(c1)N(C(=O)C(O2)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC113600	OQJSSGHGITUGKL-KIPNWISHSA-N	n.a.	n.a.	n.a.	370.19	-3.209	1.998	1.917	6.0	3.0	79.82	3.0	5.0	InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3-/t15-,17+,19+,20-,21-/m0/s1	OQJSSGHGITUGKL-KIPNWISHSA-N	C/C=C\1/CN[C@@H]2C[C@@H]1[C@](CO)(C(=O)OC)[C@]13CCO[C@@]23Nc2ccccc12
NPC113608	Tetrahydroaltersolanol B	(2R,3S,4aS,9aS,10R)-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one	CHEMBL2011665	70683135	308.13	-1.814	0.713	1.53	6.0	4.0	107.22	1.0	3.0	InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12+,14-,16-/m0/s1	GYPNJHLHXZTDFI-AGMUGAOZSA-N	C[C@@]1(C[C@H]2[C@H](C[C@H]1O)C(=O)c1c(cc(cc1O)OC)[C@@H]2O)O
NPC113610	OCOMKVVSXFCESC-UHFFFAOYSA-N	n.a.	n.a.	5315477	230.09	-2.642	2.572	2.199	3.0	2.0	49.69	4.0	2.0	InChI=1S/C14H14O3/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2	OCOMKVVSXFCESC-UHFFFAOYSA-N	c1cc(ccc1COCc1ccc(cc1)O)O
NPC113614	DYNISIGUMYFVJW-OCBLOMHFSA-N	n.a.	n.a.	52325853	318.22	-3.378	3.042	3.514	3.0	2.0	57.53	2.0	3.0	InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/p-1/t15-,16-,17+,19+,20+/m0/s1	DYNISIGUMYFVJW-OCBLOMHFSA-N	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2C[C@@H]1O
NPC113620	Julibroside J30	[(2S,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5R,6aS,10S)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL376692	44411377	1885.87	-1.969	0.289	0.575	44.0	24.0	685.44	31.0	13.0	InChI=1S/C87H139NO43/c1-13-83(9,131-74-63(109)53(99)40(95)31-116-74)20-14-15-36(26-89)71(113)124-49-25-87(80(114)130-79-70(61(107)55(101)42(28-91)122-79)129-77-66(112)68(127-76-65(111)59(105)54(100)41(27-90)120-76)67(34(3)119-77)126-75-64(110)56(102)43(29-92)121-75)38(23-81(49,5)6)37-16-17-46-84(10)21-19-48(82(7,8)45(84)18-22-85(46,11)86(37,12)24-47(87)96)125-72-50(88-35(4)93)58(104)57(103)44(123-72)32-117-78-69(60(106)51(97)33(2)118-78)128-73-62(108)52(98)39(94)30-115-73/h13,15-16,33-34,38-70,72-79,89-92,94-112H,1,14,17-32H2,2-12H3,(H,88,93)/b36-15-/t33-,34+,38?,39-,40-,41-,42+,43+,44+,45?,46?,47+,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,72-,73+,74+,75+,76+,77+,78-,79-,83?,84?,85?,86+,87?/m0/s1	PRLGCDTYTVIQAT-FKRQKOGFSA-N	C=CC(C)(CC/C=C(/CO)\C(=O)O[C@H]1CC2(C(CC1(C)C)C1=CCC3C4(C)CC[C@@H](C(C)(C)C4CCC3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@H]([C@@H]([C@@H]([C@H](C)O2)O)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O)O)N=C(C)O)C(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O
NPC113625	FGIYMEBIKKBKCN-OJAJGVIGSA-N	n.a.	n.a.	n.a.	1398.7	-2.476	1.497	2.283	31.0	18.0	491.97	20.0	10.0	InChI=1S/C52H88O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,25-47,53-65H,8,10-23H2,1-7H3/t25-,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45+,46+,47-,49+,50+,51-,52-/m1/s1	FGIYMEBIKKBKCN-OJAJGVIGSA-N	CC(=CCC[C@@](CO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)O)([C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@@H](CC[C@]12CO)O[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](C)O1)O)O)O)O)C
NPC113626	Akagerine	n.a.	CHEMBL518370	643662	324.18	-2.513	2.705	2.856	4.0	1.0	45.47	2.0	4.0	InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18+,19+/m1/s1	LGSDYQBPJKYJCT-YTLNUPAMSA-N	C/C=C(/C=O)\[C@@H]1C[C@H]2c3c(CCN2C)c2ccccc2n3[C@H](C1)O
NPC113628	ONCLDGVLVUPPIN-BHPKHCPMSA-N	n.a.	n.a.	14475468	218.17	-4.245	3.262	3.119	1.0	0.0	17.07	1.0	3.0	InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3/t11-,12-,13-,15+/m1/s1	ONCLDGVLVUPPIN-BHPKHCPMSA-N	C=C1[C@H]2CC[C@H](C=O)[C@]32CC[C@H](C3)C1(C)C
NPC113639	QPIUBKNTZMBLLI-ASFQSAAXSA-N	n.a.	CHEMBL1689087	n.a.	348.27	-4.523	4.412	5.126	3.0	1.0	46.53	3.0	2.0	InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18-,19+,20-,22+/m1/s1	QPIUBKNTZMBLLI-ASFQSAAXSA-N	C[C@@H]1CC/C=C(\C)/C[C@@H]([C@H]2[C@@H](CC[C@]2(C)/C=C/1)C(C)(C)O)OC(=O)C
NPC113650	CKIYSMRPIBQTHQ-CVEARBPZSA-N	n.a.	n.a.	n.a.	281.11	-2.513	1.987	1.189	4.0	2.0	50.72	0.0	5.0	InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m1/s1	CKIYSMRPIBQTHQ-CVEARBPZSA-N	c1ccc2c(-c3c4c(CCN[C@H]4[C@H]2O)cc2c3OCO2)c1
NPC113652	DTPZSZZVUKXNSJ-MGPQQGTHSA-N	n.a.	n.a.	25112513	234.16	-3.46	2.191	3.373	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t12-,13-,14-/m1/s1	DTPZSZZVUKXNSJ-MGPQQGTHSA-N	CC(C)[C@H]1CCC(=C)[C@H]2CCC(=C[C@H]12)C(=O)[O-]
NPC113665	WBZFXTIEMCPGMN-XDENVQNZSA-N	n.a.	n.a.	101635352	942.52	-3.687	2.766	3.103	18.0	10.0	276.14	10.0	9.0	InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28?,29-,30-,31+,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1	WBZFXTIEMCPGMN-XDENVQNZSA-N	CC(=CC[C@H]1[C@@](C)([C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CCC(C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]43C[C@]2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC113666	MDPXIRWVLJUABC-VPSRBNGQSA-N	n.a.	n.a.	n.a.	652.42	-3.62	3.156	2.985	10.0	7.0	169.3	5.0	7.0	InChI=1S/C36H60O10/c1-30(2)22(45-29-26(42)25(41)24(40)20(16-37)44-29)9-11-36-17-35(36)13-12-32(5)28(34(7)10-8-23(46-34)31(3,4)43)19(39)15-33(32,6)21(35)14-18(38)27(30)36/h18-29,37-43H,8-17H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,26+,27+,28-,29-,32+,33-,34+,35-,36+/m0/s1	MDPXIRWVLJUABC-VPSRBNGQSA-N	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@H]4C[C@@H]([C@H]12)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC113670	Biphenyl	1,1'-biphenyl	CHEMBL14092	7095	154.08	-4.459	3.69	3.849	0.0	0.0	0.0	1.0	2.0	InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	c1ccc(cc1)c1ccccc1
NPC11368	QPRQEDXDYOZYLA-RXMQYKEDSA-N	n.a.	n.a.	637572	88.09	-0.22	1.087	1.265	1.0	1.0	20.23	2.0	0.0	InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1	QPRQEDXDYOZYLA-RXMQYKEDSA-N	CC[C@@H](C)CO
NPC113680	(+)-Secoisolariciresinoldiglucoside	(2R,3R,4S,5S,6R)-2-[(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL2391148	72189390	686.28	-1.911	0.166	-0.638	16.0	10.0	257.68	15.0	4.0	InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1	SBVBJPHMDABKJV-NNSPVXBOSA-N	OC[C@H]1O[C@@H](OC[C@H]([C@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC113682	MEMJTKABVOIASN-LPJWICATSA-O	n.a.	n.a.	n.a.	1653.42	-2.059	0.756	2.049	42.0	22.0	670.93	31.0	11.0	InChI=1S/C75H80O42/c1-28-68(117-74-66(101)59(94)55(90)45(24-76)112-74)70(116-52(87)15-6-29-2-9-33(77)10-3-29)67(102)75(106-28)111-44-22-35-40(20-34(78)21-41(35)108-71-63(98)60(95)58(93)48(113-71)27-105-53(88)23-49(83)84)107-69(44)32-18-42(109-72-64(99)61(96)56(91)46(114-72)25-103-50(85)13-7-30-4-11-36(79)38(81)16-30)54(89)43(19-32)110-73-65(100)62(97)57(92)47(115-73)26-104-51(86)14-8-31-5-12-37(80)39(82)17-31/h2-22,28,45-48,55-68,70-76,90-102H,23-27H2,1H3,(H7-,77,78,79,80,81,82,83,84,85,86,87,89)/p+1/t28-,45-,46-,47-,48-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74+,75+/m0/s1	MEMJTKABVOIASN-LPJWICATSA-O	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1cc2c(cc(cc2O[C@@H]2[C@H]([C@@H]([C@H]([C@H](COC(=O)CC(=O)O)O2)O)O)O)O)[o+]c1c1cc(c(c(c1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](COC(=O)C=Cc2ccc(c(c2)O)O)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](COC(=O)C=Cc2ccc(c(c2)O)O)O1)O)O)O)O)OC(=O)C=Cc1ccc(cc1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC113685	LBAVIXQTLKRIGP-KTKRTIGZSA-N	n.a.	n.a.	5281309	172.05	-3.369	1.852	3.167	2.0	0.0	26.3	2.0	0.0	InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9-	LBAVIXQTLKRIGP-KTKRTIGZSA-N	CC#CC#CC#C/C=C\C(=O)OC
NPC113691	DYHBGVHTKOPQDM-SGPTVBMASA-N	n.a.	n.a.	334044	660.42	-4.367	3.933	6.428	9.0	4.0	150.59	20.0	4.0	InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1	DYHBGVHTKOPQDM-SGPTVBMASA-N	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C)C3=O)O)CO)[C@@H]2[C@@](C)(CO)[C@]12OC(=O)C)O
NPC113698	IHMJMBPCCMPFDW-XMFQKSOQSA-N	n.a.	n.a.	n.a.	800.65	-6.874	6.874	11.439	7.0	3.0	105.45	24.0	5.0	InChI=1S/C15H18O8/c16-7-10-14(12(19)13(20)15(21)23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13-,14-,15-/m1/s1	IHMJMBPCCMPFDW-XMFQKSOQSA-N	c1cc(ccc1/C=C\C(=O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O
NPC113704	LLXQONIKJLTKCF-UHFFFAOYSA-N	n.a.	n.a.	44258704	330.07	-3.948	2.444	2.614	7.0	3.0	109.36	3.0	3.0	InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3	LLXQONIKJLTKCF-UHFFFAOYSA-N	COc1c(ccc2c(=O)c(c(c3ccc(c(c3)O)O)oc12)OC)O
NPC113709	ODLWVJASYLYINB-QKYYURIVSA-N	n.a.	n.a.	n.a.	526.18	-4.756	2.607	3.632	10.0	1.0	126.82	12.0	3.0	InChI=1S/C28H30O10/c1-17-25(37-23(30)15-9-19-5-11-21(33-3)12-6-19)26(27(28(32)35-17)36-18(2)29)38-24(31)16-10-20-7-13-22(34-4)14-8-20/h5-17,25-28,32H,1-4H3/b15-9-,16-10-/t17-,25-,26+,27+,28+/m0/s1	ODLWVJASYLYINB-QKYYURIVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O)O1)OC(=O)C)OC(=O)/C=C\c1ccc(cc1)OC)OC(=O)/C=C\c1ccc(cc1)OC
NPC113710	WXGBJURRRZPBDS-MOZMCZEASA-N	n.a.	n.a.	10508035	343.25	-4.065	2.91	2.678	3.0	2.0	43.7	1.0	7.0	InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29?,30+,31?,32?,33?,34?/m0/s1	WXGBJURRRZPBDS-MOZMCZEASA-N	CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@H](C)OC1=O)O)O)O)O)O)O
NPC113722	KBFOCGHMSLRJND-SQHAQQRYSA-N	n.a.	n.a.	n.a.	424.26	-4.851	4.344	5.932	4.0	1.0	55.76	1.0	4.0	InChI=1S/C27H36O4/c1-17-14-19(28)15-18-9-13-27(6,30-23(17)18)16-21-20-10-12-26(4,5)31-24(21)25(2,3)11-7-8-22(20)29/h10,12,14-15,24,28H,7-9,11,13,16H2,1-6H3/t24-,27+/m1/s1	KBFOCGHMSLRJND-SQHAQQRYSA-N	Cc1cc(cc2CC[C@@](C)(CC3=C4C=CC(C)(C)O[C@H]3C(C)(C)CCCC4=O)Oc12)O
NPC113727	JYTPGFZCXMNCDX-KIMQNEDBSA-N	n.a.	n.a.	5315511	428.17	-2.321	-0.489	-0.899	10.0	7.0	177.14	1.0	5.0	InChI=1S/C20H28O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8-15,21-26,28H,4-6H2,1-2H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1	JYTPGFZCXMNCDX-KIMQNEDBSA-N	CC1=C[C@@H]([C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@](CO)([C@H]([C@@H]([C@H]23)O)O)[C@@]4([C@H](C(=O)O1)O)O)O)O
NPC113733	Stigmasterol	(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL400247	5280794	412.37	-6.736	6.143	7.5	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1	HCXVJBMSMIARIN-PHZDYDNGSA-N	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC113740	AHBFIAOFVNMQGM-RGLDJICNSA-N	n.a.	n.a.	101938836	374.19	-1.578	0.182	-0.127	8.0	6.0	139.84	3.0	3.0	InChI=1S/C18H30O8/c1-17(24)6-4-3-5-9-12(17)10(20)7-18(9,2)26-16-15(23)14(22)13(21)11(8-19)25-16/h3,5,9-16,19-24H,4,6-8H2,1-2H3/t9-,10-,11+,12-,13+,14-,15+,16-,17+,18-/m0/s1	AHBFIAOFVNMQGM-RGLDJICNSA-N	C[C@]1(CCC=C[C@H]2[C@H]1[C@H](C[C@]2(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC113741	LVAWHTOAFSCIIW-QTVATMICSA-N	n.a.	n.a.	5318705	232.09	-0.525	-0.159	-0.777	6.0	3.0	88.38	1.0	3.0	InChI=1S/C10H16O6/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(12)7(4)11/h4-9,11-13H,2-3H2,1H3/t4?,5-,6?,7-,8?,9?,10+/m0/s1	LVAWHTOAFSCIIW-QTVATMICSA-N	CO[C@@H]1CC2C3C(OC[C@@]3(C([C@H]2O)O)O)O1
NPC113744	RCKCYCDBDYUIGM-OSEMDHOGSA-N	n.a.	n.a.	n.a.	528.16	-3.712	1.638	2.212	11.0	4.0	169.05	10.0	4.0	InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27+/m0/s1	RCKCYCDBDYUIGM-OSEMDHOGSA-N	c1ccc(cc1)C(=O)O[C@H]1[C@@H]([C@H]([C@H](CO)O[C@@H]1Oc1ccccc1COC(=O)[C@]1(C=CCCC1=O)O)O)O
NPC113748	RXZYKPMOYXVAFL-LFGPKHSOSA-N	n.a.	n.a.	71605145	511.19	-4.761	1.804	1.701	10.0	1.0	116.05	3.0	7.0	InChI=1S/C28H25N5O5/c1-15-22-29-19-10-6-4-8-17(19)23(35)31(22)21(24(36)30(15)3)14-28(38)18-9-5-7-11-20(18)32-25(28)33(16(2)34)27(12-13-27)26(32)37/h4-11,21,25,38H,1,12-14H2,2-3H3/t21-,25-,28-/m1/s1	RXZYKPMOYXVAFL-LFGPKHSOSA-N	C=C1c2nc3ccccc3c(=O)n2[C@H](C[C@]2(c3ccccc3N3[C@@H]2N(C(=O)C)C2(CC2)C3=O)O)C(=O)N1C
NPC113760	PRVKSKWNDSLRBY-UHFFFAOYSA-N	n.a.	n.a.	3082025	820.29	-1.189	0.395	4.493	16.0	6.0	292.08	14.0	4.0	InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3	PRVKSKWNDSLRBY-UHFFFAOYSA-N	CCCC(=O)c1c(c(Cc2c(c(CC3=C(C(C)(C)C(=O)C(=C3O)C(=O)C)O)c(c(C(=O)CCC)c2O)O)O)c(c(CC2=C(C(C)(C)C(=O)C(=C2O)C(=O)C)O)c1O)O)O
NPC113763	SVCNNZDUGWLODJ-LCKOXJJCSA-N	n.a.	n.a.	22524561	349.15	-2.069	1.262	0.969	7.0	2.0	96.3	1.0	3.0	InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18-/m1/s1	SVCNNZDUGWLODJ-LCKOXJJCSA-N	C/C=C/1\CC(=C)[C@](CO)(C(=O)OCC2=CCN3CC[C@H]([C@@H]23)OC1=O)O
NPC113773	NJYMBNNUUWUAIK-BLKMTCTNSA-N	n.a.	n.a.	25232201	926.45	-4.293	2.083	1.983	19.0	7.0	264.12	12.0	8.0	InChI=1S/C46H70O19/c1-20-26(11-13-57-20)46(54)12-10-27-25(43(46)53)9-8-24-14-30(29(49)18-45(24,27)5)61-35-16-31(55-6)41(22(3)59-35)64-34-15-28(48)40(21(2)58-34)63-36-17-32(56-7)42(23(4)60-36)65-44-39(52)38(51)37(50)33(19-47)62-44/h8,11,13,21-23,25,27-42,44,47-52,54H,9-10,12,14-19H2,1-7H3/t21-,22-,23+,25-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38+,39-,40-,41-,42+,44+,45+,46+/m1/s1	NJYMBNNUUWUAIK-BLKMTCTNSA-N	Cc1c(cco1)[C@]1(CC[C@H]2[C@@H](CC=C3C[C@H]([C@@H](C[C@]23C)O)O[C@H]2C[C@@H]([C@@H]([C@@H](C)O2)O[C@H]2C[C@@H]([C@@H]([C@@H](C)O2)O[C@H]2C[C@@H]([C@H]([C@H](C)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)OC)O)OC)C1=O)O
NPC113776	APTNLHJOYOLQJB-ZEQRLZLVSA-N	n.a.	n.a.	14521049	530.22	-4.626	2.351	3.069	10.0	0.0	123.66	17.0	2.0	InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1	APTNLHJOYOLQJB-ZEQRLZLVSA-N	CC(=O)OC[C@H](Cc1ccc(c(c1)OC)OC(=O)C)[C@@H](Cc1ccc(c(c1)OC)OC(=O)C)COC(=O)C
NPC113779	GJNRUFQOJBJTQZ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	418.14	-6.755	4.12	5.733	6.0	0.0	63.22	5.0	5.0	InChI=1S/C25H22O6/c1-14(2)6-7-28-22-11-18-16(10-20(22)27-3)8-17-12-29-25(26)24(17)23(18)15-4-5-19-21(9-15)31-13-30-19/h4-6,8-11H,7,12-13H2,1-3H3	GJNRUFQOJBJTQZ-UHFFFAOYSA-N	CC(=CCOc1cc2c(cc3COC(=O)c3c2c2ccc3c(c2)OCO3)cc1OC)C
NPC113783	ZLRVCUJSJZWTEK-UHFFFAOYSA-N	n.a.	n.a.	54749585	112.03	-2.427	3.453	2.577	0.0	0.0	0.0	1.0	0.0	InChI=1S/C10H10ClNO3/c1-5(2)3-6-4-7(13)9(14)8(11)10(15)12-6/h3-4H,1-2H3,(H,12,15)(H,13,14)	ZLRVCUJSJZWTEK-UHFFFAOYSA-N	CC(=Cc1cc(=O)c(c(c(=O)[nH]1)Cl)O)C
NPC113788	VSLWNSSUMFSGFF-KPUAKRLCSA-N	n.a.	n.a.	101528280	526.18	-4.883	1.071	2.272	10.0	1.0	137.96	0.0	9.0	InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14+,16+,17+,18+,22+,23-,24-,25-,26+,27-,28-/m0/s1	VSLWNSSUMFSGFF-KPUAKRLCSA-N	C[C@@]12C[C@@H]3[C@@]4(C)[C@@]56[C@@H]2C(=O)[C@@]([C@@H]2C[C@@H]7[C@@]8(CC=CC(=O)[C@]8(C)[C@H]2CC[C@@]5(C(=O)O4)O)O7)(OC[C@@H]1C(=O)O3)O6
NPC11379	Protostemodiol	(5Z)-5-[(2S)-2-[(3S,8S,9R,9aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-1-hydroxypropylidene]-4-methoxy-3-methylfuran-2-one	CHEMBL404867	54714180	435.23	-3.014	2.3	2.477	8.0	2.0	109.44	5.0	4.0	InChI=1S/C23H33NO7/c1-11-10-17(30-22(11)27)14-7-8-15-18(16(25)6-5-9-24(14)15)12(2)19(26)21-20(29-4)13(3)23(28)31-21/h11-12,14-18,25-26H,5-10H2,1-4H3/b21-19-/t11-,12-,14-,15-,16-,17-,18+/m0/s1	OYRUSEHZRBXHJH-SXKCXTSXSA-N	C[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@@H]([C@H](C)/C(=C/4\C(=C(C)C(=O)O4)OC)/O)[C@H](CCCN23)O)OC1=O
NPC1138	KJFNNCGVGSDNRR-FPLPWBNLSA-N	n.a.	n.a.	n.a.	300.1	-3.588	3.09	2.958	5.0	2.0	75.99	5.0	2.0	InChI=1S/C17H16O5/c1-21-13-5-3-11(4-6-13)15(19)8-7-14-16(20)9-12(18)10-17(14)22-2/h3-10,18,20H,1-2H3/b8-7-	KJFNNCGVGSDNRR-FPLPWBNLSA-N	COc1ccc(cc1)C(=O)/C=C\c1c(cc(cc1OC)O)O
NPC11380	NUVAABCZBKHWMX-YFKPBYRVSA-N	n.a.	n.a.	10448074	307.88	-1.499	1.925	1.654	4.0	2.0	54.26	0.0	2.0	InChI=1S/C7H6Br2N2O2/c8-3-1-4-7(13)10-2-5(12)11(4)6(3)9/h1,5,12H,2H2,(H,10,13)/t5-/m0/s1	NUVAABCZBKHWMX-YFKPBYRVSA-N	c1c(c(Br)n2c1C(=O)NC[C@@H]2O)Br
NPC113816	DRLHUZGVDNWMNU-BJSGYNGZSA-N	n.a.	n.a.	101371875	740.43	-4.064	3.517	3.598	13.0	7.0	196.99	4.0	8.0	InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16?,17-,18-,19+,20-,21+,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-/m0/s1	DRLHUZGVDNWMNU-BJSGYNGZSA-N	CC1C[C@@H]([C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5C[C@@H]([C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C)O3)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O2)OC1)O
NPC113817	XANCISIMFMVUPX-RMWOAMKBSA-N	n.a.	n.a.	14312790	482.41	-7.168	5.976	8.635	2.0	0.0	26.3	7.0	5.0	InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h22-23,25-28H,1,10-20H2,2-9H3/t22-,23+,25+,26-,27-,28-,30+,31-,32+,33-/m0/s1	XANCISIMFMVUPX-RMWOAMKBSA-N	C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)C
NPC113828	ZZFQYZCZBBRLTI-YSJZTRIVSA-N	n.a.	n.a.	101367898	388.21	-1.615	-0.411	-0.023	8.0	4.0	133.52	7.0	2.0	InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13-,14+,15+,16-,17+,18+/m0/s1	ZZFQYZCZBBRLTI-YSJZTRIVSA-N	C[C@@H](CC[C@H]1C(=CC(=O)CC1(C)C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC113829	MXANJRGHSFELEJ-UHFFFAOYSA-N	n.a.	n.a.	100203	146.07	-3.029	2.171	2.627	1.0	0.0	17.07	1.0	2.0	InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3	MXANJRGHSFELEJ-UHFFFAOYSA-N	CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)CC(C)(C)O)C
NPC113831	WVOKVBOSAJHZDQ-VHQADYEJSA-N	n.a.	n.a.	102505446	578.16	-3.552	0.01	0.192	14.0	9.0	239.97	5.0	5.0	InChI=1S/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3/t15-,21-,22+,25-/m0/s1	WVOKVBOSAJHZDQ-VHQADYEJSA-N	COc1cc(cc(c1O)OC)[C@H]1[C@@H]2CO[C@@H](c3ccc(c(c3)O)O)[C@@H]2c2cc(cc(c12)O)O
NPC113832	WRQPROLXESIJKE-YHFJPUIQSA-N	n.a.	n.a.	14889737	434.12	-1.877	-0.288	-0.342	10.0	8.0	188.14	3.0	4.0	InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16-,18+,19-,20-,21+/m1/s1	WRQPROLXESIJKE-YHFJPUIQSA-N	c1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)CO)[C@@]2([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC113835	HFXNSSUZFCOFIY-HZEDZGHQSA-N	n.a.	n.a.	56840951	251.09	-4.767	3.337	3.142	3.0	1.0	38.33	2.0	3.0	InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19+,20-,21+,22+,23-,25+,26-,27-,28+,29+,30?,31?,32+,33+,34-/m0/s1	HFXNSSUZFCOFIY-HZEDZGHQSA-N	C[C@@]12CC[C@H]3[C@@H](CCC4=C[C@H](CC[C@]34C=O)OC3[C@@H]([C@H]([C@H](CO3)OC3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O
NPC113836	Isoquercitin 2''-O-Gallate	[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL459260	5480249	616.11	-4.676	0.331	1.297	16.0	10.0	277.27	7.0	5.0	InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21-,23+,26-,28+/m1/s1	PXGWEUQZDRUMRE-KQOASZHBSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC113837	1,2,3,5-Tetramethylbenzene	1,2,3,5-tetramethylbenzene	CHEMBL1797133	10695	134.11	-4.142	3.695	4.117	0.0	0.0	0.0	0.0	1.0	InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3	BFIMMTCNYPIMRN-UHFFFAOYSA-N	Cc1cc(C)c(c(c1)C)C
NPC113838	GTUVAFBOEGIOIW-BJQMMIFBSA-N	n.a.	n.a.	21591333	266.19	-3.395	2.711	3.988	3.0	2.0	49.69	10.0	0.0	InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15-16(18)14-17/h8-9,12-13,16-18H,2-7,14-15H2,1H3/b9-8-,13-12-/t16-/m0/s1	GTUVAFBOEGIOIW-BJQMMIFBSA-N	CCCCCCC/C=C\C#C/C=C\OC[C@H](CO)O
NPC113849	QNHPMVBTMIUVRU-INIZCTEOSA-N	n.a.	n.a.	13846692	137.08	-0.818	1.261	0.982	2.0	2.0	35.25	2.0	1.0	InChI=1S/C16H14O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,7,18-21H,6,8H2/t16-/m0/s1	QNHPMVBTMIUVRU-INIZCTEOSA-N	c1cc2-c3cc(c(cc3C[C@](C=O)(COc2cc1O)O)O)O
NPC113855	OLBCNYLXXLYHAI-UOVMKRMJSA-N	n.a.	n.a.	n.a.	298.21	-4.614	3.667	3.944	4.0	1.0	55.76	9.0	1.0	InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2/t29-,32-,38-,41-,42-/m1/s1	OLBCNYLXXLYHAI-UOVMKRMJSA-N	c1c(cc(c(c1O)O)O)[C@@H]1[C@H]2Cc3c(cc(c([C@H]4c5c(cc(cc5O[C@H](c5cc(c(c(c5Oc5cc(cc(c5O)O)C(=O)O2)O)O)O)[C@@H]4OC(=O)c2cc(c(c(c2)O)O)O)O)O)c3O1)O)O
NPC113862	KMTKKULOWMDTND-BUBHHJDNSA-N	n.a.	CHEMBL3237309	3001666	588.04	-5.548	3.496	5.152	7.0	1.0	75.61	6.0	3.0	InChI=1S/C24H30Br2O7/c1-11-9-12-14(18(28-3)22(32-7)20(30-5)16(12)25)15-13(10-24(11,2)27)17(26)21(31-6)23(33-8)19(15)29-4/h11,27H,9-10H2,1-8H3/t11-,24-/m0/s1	KMTKKULOWMDTND-BUBHHJDNSA-N	COc1c(OC)c2c3c(C[C@@H]([C@@](Cc2c(c1OC)Br)(C)O)C)c(Br)c(c(c3OC)OC)OC
NPC113863	RJOYVERLYHMZBT-PXAZEXFGSA-N	n.a.	n.a.	14426701	434.1	-4.219	1.988	2.934	8.0	3.0	122.52	2.0	5.0	InChI=1S/C24H18O8/c1-12-17(27)10-11-24(30-12)31-22-18(13-2-6-15(25)7-3-13)20(28)21(29)19(23(22)32-24)14-4-8-16(26)9-5-14/h2-12,17,25-27H,1H3/t12-,17+/m1/s1	RJOYVERLYHMZBT-PXAZEXFGSA-N	C[C@@H]1[C@H](C=CC2(O1)OC1=C(c3ccc(cc3)O)C(=O)C(=O)C(=C1O2)c1ccc(cc1)O)O
NPC113864	QYGUTIVIPHVESJ-MRNMPRJQSA-N	n.a.	n.a.	11320582	956.46	-4.237	2.13	2.594	20.0	6.0	270.19	17.0	7.0	InChI=1S/C47H72O20/c1-21-26(13-14-59-21)29(49)12-11-28-27(45(54)55)10-9-25-15-31(30(50)19-47(25,28)5)63-36-16-32(56-6)42(22(2)60-36)65-37-17-33(57-7)43(23(3)61-37)66-38-18-34(58-8)44(24(4)62-38)67-46-41(53)40(52)39(51)35(20-48)64-46/h9,13-14,22-24,27-28,30-44,46,48,50-53H,10-12,15-20H2,1-8H3,(H,54,55)/t22-,23+,24-,27-,28+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47+/m1/s1	QYGUTIVIPHVESJ-MRNMPRJQSA-N	Cc1c(cco1)C(=O)CC[C@H]1[C@@H](CC=C2C[C@H]([C@@H](C[C@]12C)O)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)OC)OC)C(=O)O
NPC113865	Octahydrocurcumin	1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol	CHEMBL1087517	11068834	376.19	-3.972	2.562	2.183	6.0	4.0	99.38	10.0	2.0	InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3	OELMAFBLFOKZJD-UHFFFAOYSA-N	COc1cc(CCC(CC(CCc2ccc(c(c2)OC)O)O)O)ccc1O
NPC113877	VZPAURMDJZOGHU-SKCDSABHSA-N	n.a.	n.a.	124319	444.2	-4.253	3.72	3.667	6.0	2.0	84.5	13.0	3.0	InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1	VZPAURMDJZOGHU-SKCDSABHSA-N	CC(=O)OC[C@H](Cc1ccccc1)N=C(C(Cc1ccccc1)N=C(c1ccccc1)O)O
NPC113889	ZVEDKPGZOXEGTK-UHFFFAOYSA-N	n.a.	n.a.	44257418	757.4	-4.029	2.375	4.066	13.0	5.0	184.68	9.0	8.0	InChI=1S/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-19,21H,9H2,1-2H3	ZVEDKPGZOXEGTK-UHFFFAOYSA-N	COc1cc2c(cc1OC)OCC1C2C(c2ccc3c(cco3)c2O1)O
NPC11389	DNSBHCGTUDJZGO-YTTGMZPUSA-N	n.a.	n.a.	102063064	358.21	-4.676	3.766	4.015	4.0	0.0	52.6	2.0	2.0	InChI=1S/C36H30O7/c37-28-12-6-4-10-23(28)16-21-14-15-30(39)25(17-21)19-26-34(41)27(18-24-11-5-7-13-29(24)38)36-33(35(26)42)31(40)20-32(43-36)22-8-2-1-3-9-22/h1-15,17,32,37-39,41-42H,16,18-20H2/t32-/m0/s1	DNSBHCGTUDJZGO-YTTGMZPUSA-N	c1ccc(cc1)[C@@H]1CC(=O)c2c(c(Cc3cc(ccc3O)Cc3ccccc3O)c(c(Cc3ccccc3O)c2O1)O)O
NPC113906	Cudratricusxanthone K	1,6,7-trihydroxy-3-methoxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one	CHEMBL228335	16757289	410.17	-2.676	3.307	6.16	6.0	3.0	100.13	5.0	3.0	InChI=1S/C24H26O6/c1-12(2)6-8-14-21(27)20-22(28)16-10-17(25)18(26)11-19(16)30-24(20)15(23(14)29-5)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3	NHJUGTUGZNCOKP-UHFFFAOYSA-N	COc1c(CC=C(C)C)c2oc3cc(O)c(cc3c(=O)c2c(c1CC=C(C)C)O)O
NPC113910	ZWPBLILWVHAYBJ-OFLDCNQXSA-N	n.a.	n.a.	n.a.	588.22	-3.297	1.185	0.808	12.0	4.0	170.44	9.0	5.0	InChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3/b17-10-,18-5-/t20-,21+,22-,24+,25-,26+,27-,29+,30-/m1/s1	ZWPBLILWVHAYBJ-OFLDCNQXSA-N	C=C1[C@H]2[C@@H](/C=C(/CC/C=C\3/C[C@@H]2O[C@@H]3OC)\CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)Cc3ccc(cc3)O)O2)O)O)O)OC1=O
NPC113912	DYVDZVMUDBCZSA-LZVGCMTRSA-N	n.a.	n.a.	58636974	404.18	-3.49	2.951	2.814	7.0	3.0	97.61	4.0	3.0	InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1	DYVDZVMUDBCZSA-LZVGCMTRSA-N	CC(C)[C@@]1([C@@H]([C@H]2[C@]3([C@@]4(C)CCC5=C(COC5=O)[C@@H]4C[C@H]4[C@]3([C@@H]1O)O4)O2)O)O
NPC113914	WRJIKDDMSMWWEI-MTRCFAGPSA-N	n.a.	n.a.	60149221	640.11	-4.923	0.445	1.71	16.0	10.0	277.27	6.0	6.0	InChI=1S/C30H24O16/c31-13-3-1-2-10-20(13)17(7-11-19-12(29(42)46-27(10)11)6-16(34)22(36)24(19)38)44-30-26(40)25(39)23(37)18(45-30)8-43-28(41)9-4-14(32)21(35)15(33)5-9/h1-7,18,23,25-26,30-40H,8H2/t18-,23-,25+,26-,30-/m1/s1	WRJIKDDMSMWWEI-MTRCFAGPSA-N	c1cc2c(c(c1)O)c(cc1c3c(cc(c(c3O)O)O)c(=O)oc21)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O
NPC113917	ZYDGMYNBSSWCGE-QGZVFWFLSA-N	n.a.	n.a.	101375853	339.15	-3.22	2.909	2.963	5.0	0.0	40.16	2.0	5.0	InChI=1S/C20H26O2/c1-12(2)15-10-13-7-8-17-14(6-5-9-20(17,3)4)11-16(13)19(22)18(15)21/h5-6,10-12,17,21-22H,7-9H2,1-4H3/t17-/m1/s1	ZYDGMYNBSSWCGE-QGZVFWFLSA-N	CC(C)c1cc2CC[C@@H]3C(=Cc2c(c1O)O)C=CCC3(C)C
NPC113923	NWVQGFXTZWXNGL-CNYPQHIFSA-N	n.a.	n.a.	n.a.	510.08	-3.13	1.293	3.689	12.0	6.0	196.35	1.0	6.0	InChI=1S/C25H18O12/c1-7-3-8-4-9-5-12(27)25(36-21(9)19(30)13(8)24(33)35-7)23(32)16-18(29)14-10(26)6-11(34-2)17(28)15(14)20(31)22(16)37-25/h3-4,6,12,23,27,29-32H,5H2,1-2H3/t12-,23-,25-/m0/s1	NWVQGFXTZWXNGL-CNYPQHIFSA-N	Cc1cc2cc3C[C@@H]([C@]4([C@H](c5c(c6C(=O)C=C(C(=O)c6c(c5O4)O)OC)O)O)Oc3c(c2c(=O)o1)O)O
NPC113925	SZOPSAFLRCYJCX-UZOVYFIJSA-N	n.a.	n.a.	38346679	280.24	-3.365	3.882	5.317	2.0	1.0	37.3	14.0	0.0	InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15-,16+,17-,18-/m1/s1	SZOPSAFLRCYJCX-UZOVYFIJSA-N	CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC113927	KCHBNRCSCHMJFD-ZBFHGGJFSA-N	n.a.	n.a.	115247	270.14	-1.769	1.144	0.741	4.0	3.0	59.49	1.0	4.0	InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16+/m1/s1	KCHBNRCSCHMJFD-ZBFHGGJFSA-N	CN1C[C@@](C=C2c3cccc4c3c(C[C@@H]12)c[nH]4)(CO)O
NPC113928	Tridecanoate	tridecanoic acid	CHEMBL107874	12530	214.19	-3.976	2.837	5.321	2.0	1.0	37.3	11.0	0.0	InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)	SZHOJFHSIKHZHA-UHFFFAOYSA-N	CCCCCCCCCCCCC(=O)O
NPC113930	LGEPCXUCMCNZFV-JCLLALOGSA-N	n.a.	n.a.	21579929	828.49	-3.337	3.374	2.987	15.0	8.0	234.29	8.0	7.0	InChI=1S/C43H72O15/c1-20(45)54-24-17-43(9,58-39(4,5)35(24)52)21-10-14-42(8)29(21)22(46)16-27-40(6)13-12-28(38(2,3)26(40)11-15-41(27,42)7)56-37-34(32(50)31(49)25(18-44)55-37)57-36-33(51)30(48)23(47)19-53-36/h21-37,44,46-52H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,37-,40-,41+,42+,43-/m0/s1	LGEPCXUCMCNZFV-JCLLALOGSA-N	CC(=O)O[C@H]1C[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]32C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)OC(C)(C)[C@@H]1O
NPC113941	HAPQAPVIZTWVQY-KDYKUWAWSA-N	n.a.	n.a.	6325913	740.36	-3.256	1.387	1.629	15.0	8.0	238.2	8.0	7.0	InChI=1S/C37H56O15/c1-16-32(52-34-30(44)28(42)27(41)24(14-38)51-34)29(43)31(45)33(48-16)50-20-7-9-35(3)19(12-20)5-6-22-21(35)8-10-36(4)26(18-11-25(40)47-15-18)23(49-17(2)39)13-37(22,36)46/h11,16,19-24,26-34,38,41-46H,5-10,12-15H2,1-4H3/t16-,19+,20?,21?,22?,23?,24+,26?,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37-/m0/s1	HAPQAPVIZTWVQY-KDYKUWAWSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC1CC[C@@]2(C)[C@H](CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(C[C@]32O)OC(=O)C)C1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC113946	FUFCKBIZSJGNAI-RKBASDMCSA-N	n.a.	CHEMBL3338247	15884897	354.19	-3.873	1.603	1.406	5.0	0.0	49.85	2.0	5.0	InChI=1S/C21H26N2O3/c1-12(24)8-14-9-19-21(10-18-15(14)11-26-13(2)23(18)19)16-6-4-5-7-17(16)22(3)20(21)25/h4-7,13-15,18-19H,8-11H2,1-3H3/t13-,14-,15-,18+,19+,21-/m1/s1	FUFCKBIZSJGNAI-RKBASDMCSA-N	CC(=O)C[C@@H]1C[C@@H]2N3[C@H]([C@@H]1CO[C@@H]3C)C[C@]12c2ccccc2N(C1=O)C
NPC113955	XMJAJFVLHDIEHF-AATRIKPKSA-N	n.a.	n.a.	6051497	324.16	-1.899	0.5	1.909	6.0	2.0	104.81	6.0	1.0	InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+	XMJAJFVLHDIEHF-AATRIKPKSA-N	C=C1CCC2C(C)(CCC(C2(C)CO)O)C1/C=C/C1=CCOC1=O
NPC11396	(+)-Miliusane Iv	(1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione	CHEMBL383650	11638372	322.18	-3.856	2.011	2.264	5.0	2.0	83.83	4.0	2.0	InChI=1S/C18H26O5/c1-11(2)5-4-6-12(3)7-16-18(10-17(22)23-16)9-14(20)13(19)8-15(18)21/h5,7,13-14,16,19-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,16+,18-/m0/s1	UPYNJRPEKOAWTJ-IIDOJOHISA-N	CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H]([C@H](CC2=O)O)O)CC(=O)O1)/C)C
NPC113961	LRBQNJMCXXYXIU-QWKBTXIPSA-N	n.a.	n.a.	16133892	1700.17	0.258	2.183	3.972	46.0	25.0	777.98	31.0	11.0	InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m0/s1	LRBQNJMCXXYXIU-QWKBTXIPSA-N	c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC113963	QARXXMMQVDCYGZ-UHFFFAOYSA-N	n.a.	n.a.	93090	362.21	-3.153	1.173	4.462	5.0	1.0	88.51	8.0	1.0	InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3	QARXXMMQVDCYGZ-UHFFFAOYSA-N	CC(=CCC1C(=O)C(=C(C1(C(=O)CC=C(C)C)O)O)C(=O)CC(C)C)C
NPC113968	Myricetin 3-O-Alpha-L-Rhamnoside	5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one	CHEMBL3109439	9890615	464.1	-3.923	0.225	1.086	12.0	8.0	210.51	3.0	4.0	InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m1/s1	DCYOADKBABEMIQ-UAUDGOHLSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O)O)O)O
NPC11397	CKZQZHKPLHXPCT-PTGBLXJZSA-N	n.a.	n.a.	5372684	368.35	-7.244	7.141	8.592	1.0	0.0	9.23	15.0	0.0	InChI=1S/C23H48OSi/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-24-25(6,7)8/h18,20-22H,9-17,19H2,1-8H3/b23-18+	CKZQZHKPLHXPCT-PTGBLXJZSA-N	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO[Si](C)(C)C)/C
NPC113974	OPGJIRGRIDHFPI-UHTKSRHBSA-N	n.a.	n.a.	n.a.	382.2	-2.93	0.971	1.096	7.0	3.0	113.29	4.0	3.0	InChI=1S/C20H30O7/c1-6-10(2)16(21)26-12-9-19(5,24)20(25)8-7-18(4,23)15(20)14-13(12)11(3)17(22)27-14/h7-8,10-15,23-25H,6,9H2,1-5H3/t10-,11+,12+,13-,14+,15+,18-,19-,20+/m1/s1	OPGJIRGRIDHFPI-UHTKSRHBSA-N	CC[C@@H](C)C(=O)O[C@H]1C[C@](C)([C@@]2(C=C[C@](C)([C@@H]2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)O)O)O
NPC113976	3-Epicaryoptin	[(3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate	CHEMBL2269693	70697894	492.24	-4.495	2.437	2.537	9.0	0.0	109.89	8.0	5.0	InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1	QVORLEZTALRJNW-WBTQUOTHSA-N	C[C@@H]1C[C@@H]([C@]2(COC(=O)C)[C@H](CC[C@@H]([C@@]32CO3)OC(=O)C)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1)OC(=O)C
NPC113978	BIOOLEHEEDQHNH-QXTLHTQPSA-N	n.a.	CHEMBL254954	24770659	442.38	-5.067	5.396	7.726	2.0	2.0	40.46	4.0	5.0	InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)21-13-14-28(7)23-12-11-22-26(4,5)24(31)17-25(32)30(22)18-29(23,30)16-15-27(21,28)6/h9,20-25,31-32H,8,10-18H2,1-7H3/t20-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1	BIOOLEHEEDQHNH-QXTLHTQPSA-N	CC(=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](C[C@@H]([C@]54C[C@@]35CC[C@]12C)O)O)C
NPC113989	O-Acetylursolic Acid	(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid	CHEMBL410525	6475119	498.37	-5.437	5.339	6.942	4.0	1.0	63.6	3.0	5.0	InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/p-1/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1	PHFUCJXOLZAQNH-OTMOLZNZSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)[C@@H]2[C@H]1C)C(=O)[O-]
NPC113996	BNKSPYAMWLMCHP-VOFHINLZSA-N	n.a.	n.a.	n.a.	1568.15	-3.898	1.266	2.219	44.0	25.0	743.84	8.0	13.0	InChI=1S/C68H48O44/c69-20-1-12(59(93)109-56-52(92)54-29(105-67(56)101)10-102-60(94)13-3-21(70)38(78)45(85)31(13)33-15(62(96)107-54)5-23(72)40(80)47(33)87)2-28(37(20)77)104-53-19(9-27(76)44(84)51(53)91)66(100)112-68-58-57(110-64(98)17-7-25(74)42(82)49(89)35(17)36-18(65(99)111-58)8-26(75)43(83)50(36)90)55-30(106-68)11-103-61(95)14-4-22(71)39(79)46(86)32(14)34-16(63(97)108-55)6-24(73)41(81)48(34)88/h1-9,29-30,52,54-58,67-92,101H,10-11H2/t29-,30-,52+,54-,55-,56-,57+,58-,67+,68-/m1/s1	BNKSPYAMWLMCHP-VOFHINLZSA-N	c1c(cc(c(c1O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@@H]1O)O
NPC1140	ZADWINMSTDXGCM-RAVJOKJDSA-N	n.a.	n.a.	16197485	1872.17	-1.884	1.456	3.148	52.0	26.0	860.04	21.0	15.0	InChI=1S/C82H56O52/c83-28-1-18(2-29(84)49(28)97)70(110)121-16-43-62(126-71(111)19-3-30(85)50(98)31(86)4-19)65(128-72(112)20-5-32(87)51(99)33(88)6-20)67(80(124-43)132-73(113)21-7-34(89)52(100)35(90)8-21)131-79(119)27-14-39(94)55(103)60(108)61(27)123-42-15-25-46(59(107)57(42)105)45-23(11-38(93)54(102)58(45)106)76(116)129-66-63-44(17-122-75(25)115)125-81(133-74(114)22-9-36(91)53(101)37(92)10-22)68(66)130-77(117)24-12-40(95)56(104)64-47(24)48-26(78(118)127-63)13-41(96)69(109)82(48,120)134-64/h1-15,43-44,48,62-63,65-68,80-81,83-95,97-108,120H,16-17H2/t43-,44-,48+,62-,63-,65+,66+,67-,68-,80+,81+,82-/m1/s1	ZADWINMSTDXGCM-RAVJOKJDSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1cc2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H]4[C@@H](COC2=O)O[C@H]([C@@H]3OC(=O)c2cc(c(c3c2[C@@H]2C(=CC(=O)C(=O)[C@]2(O)O3)C(=O)O4)O)O)OC(=O)c2cc(c(c(c2)O)O)O)c(c1O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC114008	NWIXOXPDUYMPIX-FLYHWNHGSA-N	n.a.	n.a.	101266434	692.32	-4.859	3.309	4.21	11.0	0.0	136.8	13.0	6.0	InChI=1S/C39H48O11/c1-21-26(25-14-15-46-19-25)16-27(44-7)32(21)39(6)28(17-31(42)45-8)38(5)30(49-23(3)41)18-29(48-22(2)40)37(4)20-47-33(34(37)38)35(39)50-36(43)24-12-10-9-11-13-24/h9-15,19,26-30,33-35H,16-18,20H2,1-8H3/t26-,27+,28-,29-,30+,33-,34+,35-,37-,38+,39-/m1/s1	NWIXOXPDUYMPIX-FLYHWNHGSA-N	CC1=C([C@H](C[C@H]1c1ccoc1)OC)[C@@]1(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H](C[C@H]([C@@]3(C)CO[C@H]([C@H]23)[C@H]1OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC114011	BQSLMQNYHVFRDT-LSDHHAIUSA-N	n.a.	n.a.	6432312	204.19	-4.417	4.105	5.126	0.0	0.0	0.0	2.0	1.0	InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1	BQSLMQNYHVFRDT-LSDHHAIUSA-N	C=C[C@]1(C)CCC(=C(C)C)C[C@H]1C(=C)C
NPC114014	GHDYDSFLVJFLBO-SLXCSGJVSA-N	n.a.	n.a.	54597566	422.25	-5.384	4.626	5.408	4.0	1.0	59.67	3.0	5.0	InChI=1S/C27H34O4/c1-17-19-10-14-27(29)25(2,3)23(31-24(28)18-8-6-5-7-9-18)11-13-26(27,4)21(19)16-22-20(17)12-15-30-22/h5-9,12,15,17,19,21,23,29H,10-11,13-14,16H2,1-4H3/t17-,19+,21+,23+,26-,27-/m1/s1	GHDYDSFLVJFLBO-SLXCSGJVSA-N	C[C@@H]1[C@@H]2CC[C@]3(C(C)(C)[C@H](CC[C@]3(C)[C@H]2Cc2c1cco2)OC(=O)c1ccccc1)O
NPC114019	VQXORSYVERYBCU-PLKZQDTBSA-N	n.a.	n.a.	21636149	726.27	-2.828	-0.504	-0.035	17.0	7.0	265.27	9.0	6.0	InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34-/m0/s1	VQXORSYVERYBCU-PLKZQDTBSA-N	C/C(=C\C(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)CC(=O)C(=C(C)[C@@H]2C[C@H]3OC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC)/C(C)(C)O
NPC114023	RVVXEECWQBKQNP-RMIRORDLSA-N	n.a.	n.a.	n.a.	320.15	-3.981	1.349	1.835	4.0	1.0	49.41	0.0	6.0	InChI=1S/C20H20N2O2/c1-12-15(23)20-11-18(12)7-4-9-22-10-8-19(20,16(18)22)13-5-2-3-6-14(13)21-17(20)24/h2-7,12,16H,8-11H2,1H3,(H,21,24)/t12-,16+,18+,19-,20-/m1/s1	RVVXEECWQBKQNP-RMIRORDLSA-N	C[C@@H]1C(=O)[C@]23C[C@]41C=CCN1CC[C@@]3(c3ccccc3N=C2O)[C@H]41
NPC114031	GGGKTEHQXPLSER-VNNBHQEGSA-N	n.a.	n.a.	10532388	660.37	-3.782	3.913	7.886	8.0	2.0	111.52	12.0	6.0	InChI=1S/C40H52O8/c1-22(2)12-11-13-24(5)15-17-27-32(41)28(16-14-23(3)4)35-31(33(27)42)34(43)29-20-26-21-30-38(7,8)48-39(36(26)44,40(29,30)47-35)19-18-25(6)37(45-9)46-10/h12,14-15,18,20,26,30,37,41-42H,11,13,16-17,19,21H2,1-10H3/b24-15+,25-18-/t26-,30+,39+,40-/m1/s1	GGGKTEHQXPLSER-VNNBHQEGSA-N	CC(=CCC/C(=C/Cc1c(c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)\C(OC)OC)(C3=O)[C@@]14O2)O)/C)C
NPC114039	Tegerrardin A	3-hydroxy-1-methoxy-10-methylacridin-9-one	CHEMBL1095073	16220278	255.09	-3.48	2.284	2.235	4.0	1.0	51.46	1.0	3.0	InChI=1S/C15H13NO3/c1-16-11-6-4-3-5-10(11)15(18)14-12(16)7-9(17)8-13(14)19-2/h3-8,17H,1-2H3	UFEDIXBJQROJES-UHFFFAOYSA-N	Cn1c2ccccc2c(=O)c2c1cc(cc2OC)O
NPC114046	RWQUPFFXRZRCHW-UMFOEYFWSA-N	n.a.	n.a.	24893667	462.21	-1.603	-0.369	-0.064	11.0	6.0	175.37	8.0	3.0	InChI=1S/C21H34O11/c1-9(2)4-14(24)29-7-10-8-30-19(15-11(10)5-13(23)21(15,3)28)32-20-18(27)17(26)16(25)12(6-22)31-20/h8-9,11-13,15-20,22-23,25-28H,4-7H2,1-3H3/t11?,12-,13+,15?,16-,17+,18-,19?,20-,21?/m1/s1	RWQUPFFXRZRCHW-UMFOEYFWSA-N	CC(C)CC(=O)OCC1=COC(C2C1C[C@@H](C2(C)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC114053	OVQGHLVSAXKUJP-WRKOJOCHSA-N	n.a.	n.a.	n.a.	364.19	-3.975	2.043	2.685	6.0	1.0	85.36	4.0	3.0	InChI=1S/C20H28O6/c1-6-10(2)18(22)24-15-11(3)8-7-9-20(5)17(26-20)16-13(14(15)21)12(4)19(23)25-16/h8,10,13-17,21H,4,6-7,9H2,1-3,5H3/b11-8+/t10-,13-,14-,15-,16-,17+,20+/m1/s1	OVQGHLVSAXKUJP-WRKOJOCHSA-N	CC[C@@H](C)C(=O)O[C@@H]1/C(=C/CC[C@@]2(C)[C@H]([C@H]3[C@H](C(=C)C(=O)O3)[C@H]1O)O2)/C
NPC114056	HIBPLKXWGGNNEY-SFHVURJKSA-N	n.a.	n.a.	n.a.	396.16	-2.842	2.874	5.381	6.0	3.0	100.13	3.0	4.0	InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)7-8-15-19(12)22(26)20-17(28-15)10-16-13(21(20)25)9-18(29-16)23(3,4)27/h5,7-8,10,18,24-25,27H,6,9H2,1-4H3/t18-/m0/s1	HIBPLKXWGGNNEY-SFHVURJKSA-N	CC(=CCc1c(ccc2c1c(=O)c1c(cc3c(C[C@@H](C(C)(C)O)O3)c1O)o2)O)C
NPC114064	Bisgravillol	5-[14-(3-hydroxy-5-methoxyphenyl)tetradecyl]benzene-1,3-diol	CHEMBL221393	16109872	428.29	-3.081	4.658	8.126	4.0	3.0	69.92	16.0	2.0	InChI=1S/C27H40O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h16-21,28-30H,2-15H2,1H3	HACJVLBLYFAKNF-UHFFFAOYSA-N	COc1cc(CCCCCCCCCCCCCCc2cc(cc(c2)O)O)cc(c1)O
NPC114067	JELGPLUONQGOHF-KTKRTIGZSA-N	n.a.	n.a.	6436624	516.38	-4.555	4.609	5.914	5.0	2.0	75.99	5.0	5.0	InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9-	JELGPLUONQGOHF-KTKRTIGZSA-N	CCCCCC/C=C\CCCCCCCC(=O)OCC
NPC114069	RXORHYFDDNAOQS-MDZDMXLPSA-N	n.a.	n.a.	6431297	264.25	-5.09	4.366	6.271	1.0	0.0	17.07	15.0	0.0	InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9+	RXORHYFDDNAOQS-MDZDMXLPSA-N	C=CCCCCCC/C=C/CCCCCCCC=O
NPC114085	INQBCRWRVGGZER-PWNZVWSESA-N	n.a.	n.a.	102103747	238.19	-2.004	2.713	2.869	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-10-5-6-13-14(2,3)7-11(17)8-15(13,4)12(10)9-16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1	INQBCRWRVGGZER-PWNZVWSESA-N	C=C1CC[C@H]2C(C)(C)C[C@@H](C[C@]2(C)[C@H]1CO)O
NPC114086	NWSQEVWLFQJDFK-UCGGBYDDSA-N	n.a.	n.a.	n.a.	566.23	-5.263	5.482	8.163	7.0	0.0	80.29	8.0	6.0	InChI=1S/C35H34O7/c1-6-38-33(36)22-9-7-8-10-23(22)34(37)41-28-14-13-25-31(24(28)12-11-20(2)3)39-19-27-26-17-21-15-16-35(4,5)42-29(21)18-30(26)40-32(25)27/h7-11,13-18,27,32H,6,12,19H2,1-5H3/t27-,32-/m0/s1	NWSQEVWLFQJDFK-UCGGBYDDSA-N	CCOC(=O)c1ccccc1C(=O)Oc1ccc2c(c1CC=C(C)C)OC[C@H]1c3cc4C=CC(C)(C)Oc4cc3O[C@@H]21
NPC114096	Prupersin D	[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate	CHEMBL2419611	73355242	550.17	-2.847	0.72	1.169	13.0	6.0	201.67	10.0	4.0	InChI=1S/C26H30O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)36-12-16-18(28)20(30)22(32)26(38-16)39-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1	NMJQZNCXSRWPAF-GXMBHZMLSA-N	O[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC(=O)c3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@H]1O)COC(=O)c1ccccc1
NPC11410	QXFOVBNLMKQJFC-NNGASTTLSA-N	n.a.	CHEMBL2375488	71712659	610.31	-4.405	3.274	5.205	9.0	4.0	150.59	12.0	5.0	InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(32(35,4)5)24-18-23(19-36)29(39)34(42)25(17-20(2)28(34)38)33(24,41)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24-25,27,29-30,36,39,41-42H,6-9,13,16,19H2,1-5H3/t21-,24+,25+,27-,29-,30-,33-,34-,35-/m1/s1	QXFOVBNLMKQJFC-NNGASTTLSA-N	CCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)[C@H]([C@]4([C@@H](C=C(C)C4=O)[C@]3([C@H](C)[C@H]1OC(=O)c1ccccc1)O)O)O)C2(C)C
NPC114101	QFYWXPXFEBIELC-ASZZAFOJSA-N	n.a.	n.a.	10418008	454.34	-5.528	4.574	5.416	3.0	1.0	54.37	5.0	4.0	InChI=1S/C43H36O17/c1-22(44)55-41-39(59-35(52)18-8-25-5-13-28(47)14-6-25)33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41)56-23(2)45)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42-,43+/m1/s1	QFYWXPXFEBIELC-ASZZAFOJSA-N	CC(=O)O[C@H]1[C@@H]([C@@H](COC(=O)/C=C/c2ccc(cc2)O)O[C@H]([C@@H]1OC(=O)C)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)OC(=O)/C=C\c1ccc(cc1)O
NPC114102	N-(4-Hydroxyphenethyl)-3-(4-Hydroxy-3-Methoxyphenyl)Propanamide	3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide	CHEMBL206409	16119667	315.15	-2.698	2.498	1.668	5.0	3.0	78.79	8.0	2.0	InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22)	XLIPDHTUSRZSKE-UHFFFAOYSA-N	COc1cc(CCC(=NCCc2ccc(cc2)O)O)ccc1O
NPC114103	SNKFFCBZYFGCQN-FTNWOIIGSA-N	n.a.	n.a.	13991589	718.15	-3.88	2.836	2.216	16.0	9.0	278.04	14.0	5.0	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1	SNKFFCBZYFGCQN-FTNWOIIGSA-N	c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c1ccc(c2c1C(C(c1ccc(c(c1)O)O)O2)C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)O)O)O)O
NPC114117	QJLADZFQJGPLJJ-UHFFFAOYSA-N	n.a.	n.a.	591249	699.34	-4.418	4.368	5.008	10.0	2.0	120.41	11.0	7.0	InChI=1S/C14H24O/c1-11(15)6-9-14-10-13(14,4)8-5-7-12(14,2)3/h5-10H2,1-4H3	QJLADZFQJGPLJJ-UHFFFAOYSA-N	CC(=O)CCC12CC2(C)CCCC1(C)C
NPC114119	Ficusesquilignan A	(1R,2S)-2-[4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	CHEMBL1760589	54580061	584.23	-4.457	2.344	1.952	11.0	4.0	145.53	11.0	5.0	InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(34)27(13-32)42-22-8-6-17(10-24(22)37-2)30-19-14-41-31(20(19)15-40-30)18-11-25(38-3)29(35)26(12-18)39-4/h5-12,19-20,27-28,30-35H,13-15H2,1-4H3/t19-,20-,27+,28-,30+,31+/m1/s1	PFZFCRCFYYFTPE-RWMYVIIASA-N	COc1cc(ccc1O)[C@H]([C@H](CO)Oc1ccc(cc1OC)[C@H]1[C@@H]2CO[C@@H](c3cc(c(c(c3)OC)O)OC)[C@@H]2CO1)O
NPC114120	Ciliatoside A	9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one	CHEMBL497767	10462924	776.22	-5.504	0.415	0.786	19.0	7.0	260.21	10.0	8.0	InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,19+,26+,27+,28-,29-,31+,33+,34+,35+,36-/m1/s1	WTNBRCRYRLAZFO-DSUIHCPPSA-N	COc1cc2c(cc1OC)c(c1COC(=O)c1c2c1ccc2c(c1)OCO2)O[C@H]1[C@@H]([C@@](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)(CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O
NPC114124	Thalicpureine	N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine	CHEMBL464772	10430190	385.19	-3.477	3.164	3.165	6.0	1.0	58.18	8.0	3.0	InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3	VMIFHEUVQQHIOK-UHFFFAOYSA-N	CNCCc1c2ccc3cc(c(cc3c2c(c(c1OC)OC)OC)OC)OC
NPC11413	LVBLYMQWWGLBRE-KBPGRPEXSA-N	n.a.	n.a.	71306915	798.44	-3.378	1.336	1.84	15.0	8.0	234.29	9.0	8.0	InChI=1S/C41H66O15/c1-19(43)52-32-28(46)23(45)17-51-35(32)53-20-7-10-40-18-41(40)12-11-37(4)33(39(6)9-8-27(56-39)36(2,3)50)22(44)15-38(37,5)26(41)14-24(21(40)13-20)54-34-31(49)30(48)29(47)25(16-42)55-34/h20-35,42,44-50H,7-18H2,1-6H3/t20-,21?,22-,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34+,35-,37+,38-,39+,40+,41+/m0/s1	LVBLYMQWWGLBRE-KBPGRPEXSA-N	CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]1CC[C@@]23C[C@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H](C2C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O)O
NPC114132	STOZTZBHYTVXHP-UHFFFAOYSA-N	n.a.	n.a.	11383767	392.07	-3.512	1.316	1.753	10.0	5.0	159.05	4.0	3.0	InChI=1S/C18H16O10/c1-25-16-11(22)9-12(23)17(26-2)14(28-15(9)18(27-3)13(16)24)6-4-7(19)10(21)8(20)5-6/h4-5,19-22,24H,1-3H3	STOZTZBHYTVXHP-UHFFFAOYSA-N	COc1c(c2c(=O)c(c(c3cc(c(c(c3)O)O)O)oc2c(c1O)OC)OC)O
NPC114144	(1'r)-Candenatenin C	(4R)-4-hydroxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]cyclohex-2-en-1-one	CHEMBL1078119	44254877	258.13	-4.005	2.014	1.812	3.0	1.0	46.53	4.0	2.0	InChI=1S/C16H18O3/c1-19-15-7-3-2-5-13(15)6-4-10-16(18)11-8-14(17)9-12-16/h2-8,11,18H,9-10,12H2,1H3/b6-4+/t16-/m1/s1	WJIWNOUBPSGZMZ-MQDFFIGUSA-N	COc1ccccc1/C=C/C[C@]1(O)CCC(=O)C=C1
NPC114159	Rotundic Acid	(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL1271052	12315075	488.35	-4.011	3.677	3.971	5.0	4.0	97.99	2.0	5.0	InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1	YLHQFGOOMKJFLP-LTFXOGOQSA-N	OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C
NPC114161	DNXHEGUUPJUMQT-DFGXFYAUSA-N	n.a.	n.a.	11869537	434.12	-4.025	0.804	1.303	10.0	6.0	166.14	3.0	4.0	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16-,18-/m0/s1	DNXHEGUUPJUMQT-DFGXFYAUSA-N	C[C@]12CC[C@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O
NPC114171	(-)-Lyoniresinol	(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol	CHEMBL1760594	9888378	420.18	-3.721	1.909	1.443	8.0	4.0	117.84	7.0	3.0	InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m1/s1	ZDVZKBOFCHOPLM-LBTNJELSSA-N	OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O
NPC114172	Swinholide A	n.a.	CHEMBL510133	10964334	1388.93	-5.519	4.443	7.584	20.0	8.0	288.28	16.0	5.0	InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1	RJVBVECTCMRNFG-ANKJNSLFSA-N	CO[C@H]1C[C@@H]2CC=C[C@H](O2)C[C@@H](O)C/C=C(\C)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@H](CC[C@H]2C[C@H](OC)C[C@@H](O2)C)C)O)C)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](C[C@H]2O[C@H](C[C@H](C/C=C(/C=C/C(=O)O[C@@H]([C@H]([C@@H](C[C@@H]([C@@H]1C)O)O)C)[C@H]([C@H]([C@H](CC[C@H]1C[C@H](OC)C[C@@H](O1)C)C)O)C)\C)O)C=CC2)OC
NPC114176	BASSTWHCAWRGHM-BOSSYYJLSA-N	n.a.	n.a.	11537430	341.2	-3.586	1.942	2.082	4.0	1.0	57.61	0.0	6.0	InChI=1S/C21H27NO3/c1-11-9-22-10-12-3-4-13-15(23)8-20(25)5-6-21(17(13)20)18(24)14(11)7-16(22)19(12,21)2/h11-12,14,16,25H,3-10H2,1-2H3/t11-,12-,14-,16-,19-,20+,21+/m1/s1	BASSTWHCAWRGHM-BOSSYYJLSA-N	C[C@@H]1CN2C[C@H]3CCC4=C5[C@](CC[C@]65C(=O)[C@@H]1C[C@@H]2[C@@]36C)(CC4=O)O
NPC114179	3,4,5-Trihydroxy-Benzoic Acid (2S,3S)-2-(3,4-Dihydroxy-Phenyl)-5,7-Dihydroxy-Chroman-3-Yl Ester	[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL126142	65056	442.09	-3.953	1.774	2.438	10.0	7.0	177.14	4.0	4.0	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1	LSHVYAFMTMFKBA-FPOVZHCZSA-N	c1cc(c(cc1[C@H]1[C@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC114181	FACXQEOSOVJIPD-UHFFFAOYSA-N	n.a.	n.a.	441983	313.12	-5.293	3.531	4.043	4.0	1.0	50.68	1.0	5.0	InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2	FACXQEOSOVJIPD-UHFFFAOYSA-N	C=Cc1cncc2c1cc1-c3c(CCn1c2=O)c1ccccc1[nH]3
NPC114184	DECAFQNQVVPXBG-IRMRGROASA-N	n.a.	n.a.	101609225	426.24	-4.195	2.514	3.576	5.0	1.0	76.74	1.0	5.0	InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-12(11(5)19)14(20)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6-/t16-,17+/m0/s1	DECAFQNQVVPXBG-IRMRGROASA-N	C/C=C(/C)\C(=O)O[C@@H]1c2cc(C(=O)C)c(cc2O[C@H]1C(=C)C)O
NPC114188	28-Acetoxy-3Beta,7Beta,19Alpha-Trihydroxyarbor-9(11)-En-3-O-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside	[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate	CHEMBL1835875	56600068	840.49	-3.672	3.227	2.946	15.0	9.0	245.29	10.0	7.0	InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1	IWIDIYBHYIVHDJ-CDWPMCCOSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)C[C@@H]([C@@H]3C4=CC[C@]4([C@@]3(C)CC[C@@]3([C@@H]4[C@H](O)C[C@H]3C(C)C)COC(=O)C)C)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC114189	VFFHZAXWULNQSA-DPWSJWHHSA-N	n.a.	n.a.	n.a.	394.2	-4.203	2.234	3.412	7.0	0.0	91.43	9.0	2.0	InChI=1S/C21H30O7/c1-6-19(23)26-12-21-17(28-21)10-9-15(20(24)25-5)7-8-16(13(2)3)11-18(21)27-14(4)22/h7,16-18H,2,6,8-12H2,1,3-5H3/b15-7-/t16-,17+,18-,21-/m0/s1	VFFHZAXWULNQSA-DPWSJWHHSA-N	CCC(=O)OC[C@]12[C@@H](CC/C(=C/C[C@@H](C[C@@H]1OC(=O)C)C(=C)C)/C(=O)OC)O2
NPC114195	RKJDSDDVYHZEED-GSUSTLCMSA-N	n.a.	n.a.	5316641	776.3	-4.452	2.571	4.074	14.0	1.0	187.26	15.0	6.0	InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(52-24(3)44)35(53-25(4)45)40(8)30(54-37(47)27-15-11-9-12-16-27)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34?,35-,36-,40+,41-,42-/m0/s1	RKJDSDDVYHZEED-GSUSTLCMSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)(C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC114201	BXZYQTCXZAHTCI-APXWNHPRSA-N	n.a.	n.a.	n.a.	288.06	-2.735	0.547	0.77	6.0	4.0	111.13	1.0	3.0	InChI=1S/C15H12O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-8,16-18,20H/t8-,15-	BXZYQTCXZAHTCI-APXWNHPRSA-N	C1=C[C@](C=C[C@H]1O)(c1cc(=O)c2c(cc(cc2o1)O)O)O
NPC114203	FGLNIYXXYPEICN-UHFFFAOYSA-N	n.a.	n.a.	316586	136.13	-4.195	4.158	4.206	0.0	0.0	0.0	1.0	0.0	InChI=1S/C10H16/c1-9(2)7-5-6-8-10(3)4/h5,7,9-10H,1-4H3	FGLNIYXXYPEICN-UHFFFAOYSA-N	CC(C)C=CC#CC(C)C
NPC114206	VENLWOFOMJQPFA-SFYZADRCSA-N	n.a.	n.a.	3085139	301.1	-3.21	0.622	1.217	6.0	5.0	113.01	2.0	3.0	InChI=1S/C16H15NO5/c1-7-13-10(5-8(22-7)6-12(17)19)15(20)9-3-2-4-11(18)14(9)16(13)21/h2-4,7-8,18H,5-6H2,1H3,(H2,17,19)/t7-,8+/m1/s1	VENLWOFOMJQPFA-SFYZADRCSA-N	C[C@@H]1C2=C(C[C@@H](CC(=N)O)O1)C(=O)c1cccc(c1C2=O)O
NPC114209	Bendazol	2-benzyl-1H-benzimidazole	CHEMBL355063	12132	208.1	-3.876	3.381	3.393	2.0	1.0	28.68	2.0	3.0	InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)	YTLQFZVCLXFFRK-UHFFFAOYSA-N	c1ccc(cc1)Cc1nc2c([nH]1)cccc2
NPC11422	(+)-Maackiain	n.a.	CHEMBL445279	161298	284.07	-4.243	3.121	3.084	5.0	1.0	57.15	0.0	5.0	InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1	HUKSJTUUSUGIDC-BDJLRTHQSA-N	Oc1ccc2c(c1)OC[C@H]1[C@@H]2Oc2c1cc1c(c2)OCO1
NPC11423	KQWAKTWJWYLNME-CSOFANMDSA-N	n.a.	n.a.	n.a.	373.26	-6.955	5.241	7.139	2.0	1.0	20.15	3.0	4.0	InChI=1S/C26H33N2/c1-9-24(3,4)22-21-19-16(12-11-13-18(19)28-22)25(5,6)17-14-15-26(7,10-2)23(27-8)20(17)21/h8-13,17,20,23,28H,1-2,14-15H2,3-7H3/q+1/t17-,20-,23+,26-/m0/s1	KQWAKTWJWYLNME-CSOFANMDSA-N	C=CC(C)(C)c1c2c3c(cccc3[nH]1)C(C)(C)[C@H]1CC[C@](C)(C=C)[C@@H]([C@H]21)[N+]#C
NPC114236	(6R,9S)-9,10-Dihydroxy-4-Megastigmen-3-One	(4R)-4-[(3S)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one	CHEMBL2331818	23583100	226.16	-1.628	0.962	1.436	3.0	2.0	57.53	4.0	1.0	InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h6,10,12,14-15H,4-5,7-8H2,1-3H3/t10-,12-/m0/s1	RZMRKQQJGBTKOK-JQWIXIFHSA-N	CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](CO)O
NPC114238	FLPVEPQEIRRVKG-APXUDMAJSA-N	n.a.	n.a.	24893889	710.42	-4.176	3.292	2.636	12.0	6.0	176.76	5.0	8.0	InChI=1S/C47H78O19/c1-41(2)26(64-40-35(28(52)21(51)18-60-40)65-39-34(58)32(56)30(54)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(66-45)42(3,4)59)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(57)31(55)29(53)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25?,26?,27?,28-,29+,30+,31-,32-,33+,34+,35+,36?,37?,38+,39-,40-,43+,44-,45?,46?,47?/m0/s1	FLPVEPQEIRRVKG-APXUDMAJSA-N	CC1(C)C(CCC23CC43CC[C@]3(C)C([C@H](C[C@@]3(C)C4C[C@@H](C12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C1(C)CCC(C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC114239	1R-(+)-Alpha-Pinene	(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene	CHEMBL1236329	82227	136.13	-4.104	4.067	4.468	0.0	0.0	0.0	0.0	3.0	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1	GRWFGVWFFZKLTI-RKDXNWHRSA-N	CC1=CC[C@@H]2C[C@H]1C2(C)C
NPC114240	OCSJCFZXXRVYIN-HNNXBMFYSA-N	n.a.	n.a.	n.a.	204.14	-0.292	-0.357	-0.245	4.0	4.0	80.92	2.0	1.0	InChI=1S/C19H18O6/c1-10-17(22)16-14(21)8-15(11-5-4-6-12(7-11)23-2)25-19(16)13(9-20)18(10)24-3/h4-7,9,15,22H,8H2,1-3H3/t15-/m0/s1	OCSJCFZXXRVYIN-HNNXBMFYSA-N	Cc1c(c2C(=O)C[C@@H](c3cccc(c3)OC)Oc2c(C=O)c1OC)O
NPC114242	OGYBSNRRBNHPNK-FTBFGRRBSA-N	n.a.	CHEMBL39744	n.a.	344.07	-1.184	-0.102	-0.107	10.0	7.0	184.98	4.0	2.0	InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1	OGYBSNRRBNHPNK-FTBFGRRBSA-N	O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O
NPC114247	QRXOCOSLDOPPKH-PAZHJZPFSA-N	n.a.	n.a.	n.a.	425.29	-4.837	3.875	4.167	4.0	2.0	58.56	0.0	6.0	InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14-16,18,20-21,23-24,28-29H,6-13H2,1-4H3/t14-,15+,16+,18-,20-,21+,23+,24-,26-,27-/m0/s1	QRXOCOSLDOPPKH-PAZHJZPFSA-N	C[C@H]1C[C@@H]2[C@H]([C@@H](C)[C@@]3(CCC4=C([C@H]3C)C(=O)[C@H]3[C@H]4CC=C4C[C@H](CC[C@]34C)O)O2)NC1
NPC114257	Bulbineloneside D	1-[3-acetyl-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione	CHEMBL447622	10008440	582.14	-5.597	1.377	3.06	13.0	8.0	231.51	5.0	5.0	InChI=1S/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1	AOJYFODHRHWWEN-GQUXZSRASA-N	OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2C(=O)C)O)c2c(C)cc(c3c2C(=O)c2cccc(c2C3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC114258	UMWARQXKAJGQSG-PSQHFRJVSA-N	n.a.	n.a.	10984606	564.18	-2.41	0.905	1.338	13.0	7.0	204.83	11.0	4.0	InChI=1S/C27H32O13/c28-17-8-6-15(10-18(17)29)7-9-20(30)38-13-27(35)14-39-26(24(27)34)37-12-19-21(31)22(32)23(33)25(40-19)36-11-16-4-2-1-3-5-16/h1-10,19,21-26,28-29,31-35H,11-14H2/b9-7+/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1	UMWARQXKAJGQSG-PSQHFRJVSA-N	c1ccc(cc1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](COC(=O)/C=C/c3ccc(c(c3)O)O)(CO2)O)O)O1)O)O)O
NPC114262	RLNIWODKAMVILO-NFXKFNAJSA-N	n.a.	n.a.	70698095	172.11	-1.062	0.322	1.232	3.0	1.0	54.37	7.0	0.0	InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/b7-6-/t8-/m1/s1	RLNIWODKAMVILO-NFXKFNAJSA-N	CCCCC[C@H](/C=C\C(=O)O)O
NPC114266	beta-Humulene	n.a.	n.a.	n.a.	204.19	-4.01	4.094	4.121	0.0	0.0	0.0	0.0	1.0	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10-	HAVYZKHVTLAPDZ-PRUKLFJYSA-N	C=C1CCC/C(=C\CC(C)(C)/C=C\C1)/C
NPC114268	OSJKAGRXDVEZQO-SSDOTTSWSA-N	n.a.	n.a.	91617751	276.1	-3.462	2.06	2.986	5.0	2.0	79.9	0.0	3.0	InChI=1S/C15H16O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h6-7,17H,4-5H2,1-3H3/t7-/m1/s1	OSJKAGRXDVEZQO-SSDOTTSWSA-N	C[C@@H]1C2=C(C(=O)C3=C(CCC(C)(C)O3)C2=CC(=O)O1)O
NPC114269	DVTWOUGPAWPIGB-BJSQEOLHSA-N	n.a.	n.a.	n.a.	602.13	-2.467	1.081	1.764	15.0	7.0	254.65	13.0	3.0	InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/b7-3+,8-4+/t20-,21-,26-,28+/m1/s1	DVTWOUGPAWPIGB-BJSQEOLHSA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H]1C[C@](C[C@H]([C@@H]1OC(=O)CC(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)(C(=O)O)O)O)O
NPC114270	Propylene Glycol	propane-1,2-diol	CHEMBL286398	1030	76.05	0.858	-1.514	-0.869	2.0	2.0	40.46	1.0	0.0	InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3	DNIAPMSPPWPWGF-UHFFFAOYSA-N	CC(CO)O
NPC114281	OLJZNOCSKZHZQJ-OBDOLNNJSA-M	n.a.	n.a.	n.a.	344.13	-3.984	2.708	2.713	6.0	0.0	74.97	1.0	6.0	InChI=1S/C13H16N2O6S/c1-6(16)10-8-5-9(22(21)4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-,22+/m0/s1	OLJZNOCSKZHZQJ-OBDOLNNJSA-M	C[C@@H]([C@H]1[C@H]2CC(=C(C(=O)O)N2C1=O)[S@](=O)C=CN=C(C)[O-])O
NPC114287	Ciwujianoside D2	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-6a,9,9,12a-tetramethyl-2-methylidene-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate	CHEMBL506729	44559147	1070.53	-3.604	2.328	2.418	22.0	11.0	339.74	13.0	9.0	InChI=1S/C53H82O22/c1-22-12-15-53(17-16-51(6)25-10-11-32-50(4,5)33(73-46-40(62)35(57)29(55)19-68-46)13-14-52(32,7)26(25)8-9-27(51)28(53)18-22)49(66)75-48-42(64)38(60)36(58)30(71-48)20-69-45-43(65)39(61)44(31(72-45)21-67-24(3)54)74-47-41(63)37(59)34(56)23(2)70-47/h9,23,25-26,28-48,55-65H,1,8,10-21H2,2-7H3/t23-,25+,26-,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53-/m0/s1	QBCOXVISDDNXBQ-SGERFESZSA-N	C=C1CC[C@@]2(CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC=C3[C@@H]2C1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC114289	ORXKASWXOVPKDV-IEETXEGDSA-N	n.a.	n.a.	n.a.	430.31	-5.047	4.085	4.716	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19+,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1	ORXKASWXOVPKDV-IEETXEGDSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H]([C@@H](C[C@]6(C)[C@@H]5CC[C@]34C)O)O)O2)OC1
NPC114298	(E)-1-(4-Hydroxy-3-Methoxyphenyl)Oct-4-En-3-One	(E)-1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one	CHEMBL277440	9794897	248.14	-2.725	2.677	2.723	3.0	1.0	46.53	7.0	1.0	InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+	PHHDVGGCTAPBHF-AATRIKPKSA-N	CCC/C=C/C(=O)CCc1ccc(c(c1)OC)O
NPC114301	IHKHEVBXNCFUTM-VIFPVBQESA-N	n.a.	n.a.	n.a.	229.06	-1.364	0.564	0.155	7.0	0.0	91.26	5.0	1.0	InChI=1S/C9H11NO6/c1-14-6(11)5-4-9(16-3,7(12)10-5)8(13)15-2/h4H,1-3H3,(H,10,12)/t9-/m0/s1	IHKHEVBXNCFUTM-VIFPVBQESA-N	COC(=O)C1=C[C@](C(=N1)O)(C(=O)OC)OC
NPC114306	Tenacissimoside A	n.a.	CHEMBL464723	44561398	792.43	-4.719	3.068	3.82	14.0	2.0	178.04	12.0	7.0	InChI=1S/C42H64O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h11,22-23,25-36,38,45-46H,12-19H2,1-10H3/b20-11+/t22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1	OHDJGUWKOIBIKY-SGFNNURDSA-N	CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C
NPC114308	VYURQCQMACPHRC-QRTWKDGVSA-N	n.a.	n.a.	n.a.	834.22	-3.755	2.357	4.841	16.0	13.0	290.68	5.0	9.0	InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34-,35-,40-,41-,42+,43+,44+/m0/s1	VYURQCQMACPHRC-QRTWKDGVSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(c([C@@H]3c4ccc(cc4O[C@H](c4ccc(c(c4)O)O)[C@H]3O)O)c(c([C@@H]3c4ccc(cc4O[C@H](c4ccc(c(c4)O)O)[C@H]3O)O)c2O1)O)O)O)O)O
NPC114310	Isonicotinic Acid	pyridine-4-carboxylic acid	CHEMBL1203	5922	123.03	-1.225	0.258	0.621	3.0	1.0	50.19	1.0	1.0	InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)	TWBYWOBDOCUKOW-UHFFFAOYSA-N	OC(=O)c1ccncc1
NPC114318	KBENXYXTLIQDHO-GYEKFMRNSA-N	n.a.	n.a.	101105728	1134.55	-2.534	0.838	0.369	25.0	15.0	411.43	13.0	9.0	InChI=1S/C54H86O25/c1-49(2)16-22-21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-53(27,7)52(21,6)14-15-54(22,17-28(49)58)48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)75-47-42(78-45-37(66)34(63)31(60)24(19-56)73-45)40(39(68)41(77-47)43(69)70)76-44-36(65)33(62)30(59)23(18-55)72-44/h8,22-42,44-47,55-68H,9-20H2,1-7H3,(H,69,70)/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,44-,45-,46-,47+,51-,52+,53+,54+/m0/s1	KBENXYXTLIQDHO-GYEKFMRNSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@@H]1O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC11432	3-[4,5-Dihydroxy-3-(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxy-6-[[(4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxy-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One	3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[[(4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL1454324	24978604	740.22	-3.493	0.723	-0.738	19.0	11.0	308.12	8.0	6.0	InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11?,17?,19-,20?,21?,23+,24?,25?,26?,27?,30?,31?,32?,33?/m0/s1	WRXVPTMENPZUIZ-BRKOFTMQSA-N	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC(COC2O[C@@H](C)[C@@H]([C@H](C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O
NPC114325	Guaiacol	2-methoxyphenol	CHEMBL13766	460	124.05	-0.685	1.367	1.411	2.0	1.0	29.46	1.0	1.0	InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3	LHGVFZTZFXWLCP-UHFFFAOYSA-N	COc1ccccc1O
NPC114327	(Z)-1,2-Diphenylethene	(Z)-stilbene	CHEMBL393702	5356785	180.09	-4.455	3.873	4.095	0.0	0.0	0.0	2.0	2.0	InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11-	PJANXHGTPQOBST-QXMHVHEDSA-N	c1ccc(cc1)/C=C\c1ccccc1
NPC114328	DYAISPAQPPRCQC-LLVKDONJSA-N	n.a.	n.a.	11347588	315.13	-3.301	2.668	3.191	5.0	2.0	75.63	8.0	1.0	InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)7-9-6-10(16)4-5-12(9)17/h4-6,11H,7-8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1	DYAISPAQPPRCQC-LLVKDONJSA-N	CC(C)(C)OC(=N[C@H](Cc1cc(ccc1F)F)CC(=O)O)O
NPC11433	L-Proline	(2S)-pyrrolidine-2-carboxylic acid	CHEMBL54922	145742;6971047	115.06	-0.967	-0.824	-2.616	3.0	2.0	49.33	1.0	1.0	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1	ONIBWKKTOPOVIA-BYPYZUCNSA-N	OC(=O)[C@@H]1CCCN1
NPC114331	ZZYCQCLGUXLZQI-UHFFFAOYSA-N	n.a.	n.a.	5321040	488.35	-3.534	2.043	2.349	5.0	5.0	101.15	3.0	5.0	InChI=1S/C30H48O5/c1-25(16-31)12-13-30(18-33)20(14-25)19-6-7-22-26(2)10-9-23(34)27(3,17-32)21(26)8-11-28(22,4)29(19,5)15-24(30)35/h6-7,21-24,31-35H,8-18H2,1-5H3	ZZYCQCLGUXLZQI-UHFFFAOYSA-N	CC1(CCC2(CO)C(=C3C=CC4C5(C)CCC(C(C)(CO)C5CCC4(C)C3(C)CC2O)O)C1)CO
NPC114333	Oblongifolin B	n.a.	CHEMBL505370	n.a.	602.36	-3.967	5.659	8.144	6.0	2.0	108.74	11.0	3.0	InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)13-15-28-22-37(19-17-24(3)4)33(42)31(32(41)27-14-16-29(39)30(40)21-27)34(43)38(35(37)44,36(28,8)9)20-18-25(5)6/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-13+/t28-,37+,38-/m1/s1	KRJWRFOMKSOZGO-KMIQQCGBSA-N	CC(=CCC/C(=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=C(C(=O)c3ccc(c(c3)O)O)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C)O)/C)C
NPC114337	GEWFLWGDLGSWHE-CADSSARESA-N	n.a.	n.a.	54610691	733.33	-4.653	3.062	4.06	13.0	2.0	156.47	9.0	4.0	InChI=1S/C37H52ClN3O10/c1-20(2)14-30(42)40(7)23(5)34(44)50-29-18-31(43)41(8)25-16-24(17-26(47-9)32(25)38)15-21(3)12-11-13-28(48-10)37(46)19-27(49-35(45)39-37)22(4)33-36(29,6)51-33/h11-13,16-17,20,22-23,27-29,33,46H,14-15,18-19H2,1-10H3,(H,39,45)/b13-11?,21-12+/t22-,23+,27+,28-,29+,33+,36+,37+/m1/s1	GEWFLWGDLGSWHE-CADSSARESA-N	CC(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C[C@H]([C@]3(C[C@@H]([C@@H](C)[C@H]4[C@@]1(C)O4)OC(=N3)O)O)OC)/C)cc(c2Cl)OC
NPC114345	Cis-E-3-Butylidene-4,5,6,7-Tetrahydro-6,7-Dihydroxy-1(3H)-Isobenzofuranone	(3E,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one	CHEMBL513448	10036567	224.1	-1.921	1.424	1.55	4.0	3.0	73.83	2.0	2.0	InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4+/t8-,11-/m0/s1	DQNGMIQSXNGHOA-GMUFXDHJSA-N	CCC/C=C\1/OC(=O)C2=C1CC[C@@H]([C@@H]2O)O
NPC114357	Baccatin Iii	n.a.	CHEMBL288043	65366	586.24	-4.39	1.904	2.175	11.0	3.0	165.89	7.0	5.0	InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1	OVMSOCFBDVBLFW-VHLOTGQHSA-N	CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C
NPC114361	JFZDRGIKDDDCCO-CLTNYIICSA-N	n.a.	n.a.	n.a.	438.08	-0.448	-0.499	-1.398	12.0	5.0	189.28	5.0	3.0	InChI=1S/C16H22O12S/c1-2-6-7-3-10(29(22,23)24)27-14(21)8(7)5-25-15(6)28-16-13(20)12(19)11(18)9(4-17)26-16/h2,5-7,9-13,15-20H,1,3-4H2,(H,22,23,24)/t6-,7+,9-,10+,11-,12+,13-,15+,16+/m1/s1	JFZDRGIKDDDCCO-CLTNYIICSA-N	C=C[C@@H]1[C@@H]2C[C@@H](OC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)S(=O)(=O)O
NPC114364	(S)-Bulbocapnine	n.a.	CHEMBL157912	12441	325.13	-2.656	2.664	2.709	5.0	1.0	51.16	1.0	5.0	InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1	LODGIKWNLDQZBM-LBPRGKRZSA-N	CN1CCc2cc3c(c4-c5c(ccc(c5O)OC)C[C@H]1c24)OCO3
NPC114365	Ginkgolide A	n.a.	CHEMBL465161	9909368	408.14	-4.748	0.782	1.804	9.0	2.0	128.59	1.0	6.0	InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1	FPUXKXIZEIDQKW-VKMVSBOZSA-N	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
NPC114368	YZVIGDQGNFPSCD-CMWLGVBASA-N	n.a.	n.a.	n.a.	450.12	-3.176	0.451	0.64	11.0	6.0	183.21	7.0	3.0	InChI=1S/C21H22O11/c1-30-14-6-9(2-5-12(14)23)16(25)17(26)11-4-3-10(7-13(11)24)31-21-20(29)19(28)18(27)15(8-22)32-21/h2-7,15,18-24,27-29H,8H2,1H3/t15-,18-,19+,20-,21-/m1/s1	YZVIGDQGNFPSCD-CMWLGVBASA-N	COc1cc(ccc1O)C(=O)C(=O)c1ccc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC114378	3-O-Malonylepiocotillol Ii	3-[[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid	CHEMBL224431	44421634	546.39	-4.932	4.741	5.495	6.0	2.0	93.06	6.0	5.0	InChI=1S/C33H54O6/c1-28(2)22-12-17-32(7)23(30(22,5)15-13-24(28)38-27(36)19-26(34)35)10-9-20-21(11-16-31(20,32)6)33(8)18-14-25(39-33)29(3,4)37/h20-25,37H,9-19H2,1-8H3,(H,34,35)/t20-,21+,22+,23-,24-,25-,30+,31-,32-,33+/m1/s1	PYEPYIQOBUHNRP-ZLPWZIBNSA-N	OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C
NPC11438	OVNISBFHKJPJTA-XOFOKJNHSA-N	n.a.	n.a.	52931513	800.42	-3.417	1.884	1.613	16.0	8.0	243.52	9.0	7.0	InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17?,18?,20-,21+,22-,23-,24-,25?,26-,27-,28-,29?,30?,31+,32-,33-,34+,35?,36-,37-,38+,39-,40-/m0/s1	OVNISBFHKJPJTA-XOFOKJNHSA-N	CC(=O)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C([C@H]([C@@H](C(CO)O1)O[C@H]1[C@@H](C([C@H](C(C)O1)O)O)O)O)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O)OC
NPC114392	(E)-5-(3,5-Dihydroxystyryl)Benzene-1,2,3-Triol	5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol	CHEMBL2260735	9859982	260.07	-1.798	2.206	2.274	5.0	5.0	101.15	2.0	2.0	InChI=1S/C14H12O5/c15-10-3-8(4-11(16)7-10)1-2-9-5-12(17)14(19)13(18)6-9/h1-7,15-19H/b2-1+	PBRNOKNVNSKDQZ-OWOJBTEDSA-N	Oc1cc(/C=C/c2cc(O)c(c(c2)O)O)cc(c1)O
NPC114396	ZVMJXSJCBLRAPD-ZFWWWQNUSA-N	n.a.	n.a.	3081930	230.13	-5.17	3.652	3.301	2.0	0.0	30.21	1.0	2.0	InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1	ZVMJXSJCBLRAPD-ZFWWWQNUSA-N	C=C[C@@]1(C)Cc2c(c(C)co2)C(=O)[C@@H]1C(=C)C
NPC1144	PUWNTRHCKNHSAT-UHFFFAOYSA-N	n.a.	n.a.	577062	204.19	-6.344	4.698	6.224	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3	PUWNTRHCKNHSAT-UHFFFAOYSA-N	CC1=CC2C(CC1)C(=CCCC2(C)C)C
NPC114401	IAHVMQAYDBMMQB-HUUCEWRRSA-N	n.a.	n.a.	15545712	234.16	-4.062	2.343	3.018	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3/t14-,15-/m1/s1	IAHVMQAYDBMMQB-HUUCEWRRSA-N	CC1(C)CCC[C@]1(C)C1=C[C@@](C)(C=CC1=O)O
NPC114408	UOTLMOOIQUPIIK-DPUIHJKZSA-N	n.a.	n.a.	101905173	922.49	-3.432	1.764	3.05	17.0	10.0	290.43	6.0	8.0	InChI=1S/C48H74O17/c1-19-26(50)27(51)29(53)34(62-19)23-18-43(2,3)17-22-21-16-24(49)39-46(7)12-10-20(44(4,5)25(46)11-13-48(39,9)47(21,8)15-14-45(22,23)6)35-36(31(55)32(56)37(63-35)40(58)59)64-42-33(57)28(52)30(54)38(65-42)41(60)61/h16,19-20,22-23,25-39,42,50-57H,10-15,17-18H2,1-9H3,(H,58,59)(H,60,61)/t19-,20+,22-,23-,25-,26-,27+,28-,29+,30-,31-,32-,33+,34-,35-,36+,37-,38-,39+,42+,45+,46-,47+,48+/m0/s1	UOTLMOOIQUPIIK-DPUIHJKZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H]([C@@H]2CC(C)(C)C[C@H]3C4=CC(=O)[C@@H]5[C@@]6(C)CC[C@H]([C@H]7[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O7)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O7)O)O)O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)O1)O)O)O
NPC114409	RCULWIZJLHJEOJ-RWMGPKRWSA-N	n.a.	n.a.	n.a.	344.24	-4.628	3.797	3.863	3.0	0.0	43.37	4.0	2.0	InChI=1S/C22H32O3/c1-15(2)19-13-21(24)22(5)12-11-16(3)7-6-8-18(9-10-20(19)22)14-25-17(4)23/h9,11,19-20H,1,6-8,10,12-14H2,2-5H3/b16-11+,18-9-/t19-,20+,22-/m1/s1	RCULWIZJLHJEOJ-RWMGPKRWSA-N	C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)/CCC/C(=C/C[C@@H]12)/COC(=O)C
NPC114410	Orthosiphol N	[(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3-acetyloxy-4-benzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate	CHEMBL447217	10258499	632.26	-4.602	2.495	4.22	10.0	2.0	153.5	9.0	5.0	InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26-,27+,28+,29-,34-,35-,36-/m0/s1	LFPSUBPBKLUQAL-OBSWDRTESA-N	C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@H]([C@]2(C1=O)O)O)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1
NPC114430	XWIMVZOTFMQQMT-UNQGMJICSA-N	n.a.	n.a.	21587479	300.11	-4.878	4.194	4.321	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H25BrO/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h8,10-11,13,17H,5-7,9H2,1-4H3/t11-,13+,14+,15+/m1/s1	XWIMVZOTFMQQMT-UNQGMJICSA-N	CC(C)C1=C[C@@]2([C@H](C)C[C@@H](C[C@]2(C)CC1)Br)O
NPC114438	NFUHNVZGHNEYRG-BSPORCGRSA-N	n.a.	n.a.	n.a.	540.22	-2.186	0.177	-0.256	12.0	7.0	187.76	13.0	3.0	InChI=1S/C26H36O12/c1-34-18-11-15(6-7-16(18)29)22(30)20(12-27)37-17-8-5-14(10-19(17)35-2)4-3-9-36-26-25(33)24(32)23(31)21(13-28)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21+,22+,23+,24-,25+,26+/m0/s1	NFUHNVZGHNEYRG-BSPORCGRSA-N	COc1cc(ccc1O)[C@H]([C@H](CO)Oc1ccc(CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)cc1OC)O
NPC114440	MSUZWPXKWROYDK-MVWLXFADSA-N	n.a.	n.a.	n.a.	788.2	-2.677	-0.781	-1.574	22.0	14.0	368.81	10.0	6.0	InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16+,17-,19-,20+,21-,23+,24-,25+,26-,27+,30-,31-,32-,33+/m1/s1	MSUZWPXKWROYDK-MVWLXFADSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC114449	KSEUGVMTHDTTFW-UNWOCNEZSA-N	n.a.	n.a.	n.a.	336.27	-4.403	4.086	4.417	3.0	1.0	46.53	7.0	2.0	InChI=1S/C21H36O3/c1-15(13-19(23)24-5)9-11-20(3)16(2)10-12-21(4)17(14-22)7-6-8-18(20)21/h7,15-16,18,22H,6,8-14H2,1-5H3/t15-,16-,18-,20+,21-/m1/s1	KSEUGVMTHDTTFW-UNWOCNEZSA-N	C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(=CCC[C@H]12)CO)CC(=O)OC
NPC114451	ZURUWKQAEOMEHR-FKALEOLQSA-N	n.a.	n.a.	n.a.	512.17	-3.998	2.166	3.463	10.0	0.0	131.48	8.0	5.0	InChI=1S/C27H28O10/c1-14-10-19(29)21(35-23(30)16-6-8-32-12-16)26(5)22(36-24(31)17-7-9-33-13-17)20(34-15(2)28)18-11-27(14,26)37-25(18,3)4/h6-10,12-13,18,20-22H,11H2,1-5H3/t18-,20-,21+,22+,26-,27-/m0/s1	ZURUWKQAEOMEHR-FKALEOLQSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@@H]([C@H]([C@@H]3C[C@]12OC3(C)C)OC(=O)C)OC(=O)c1ccoc1)OC(=O)c1ccoc1
NPC114458	ABDKAPXRBAPSQN-UICOGKGYSA-N	n.a.	n.a.	10464398	139.07	-2.167	1.594	1.996	2.0	0.0	18.46	2.0	1.0	InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3/i5D	ABDKAPXRBAPSQN-UICOGKGYSA-N	COc1c(cccc1OC)[2H]
NPC114464	4,7-Dioxadispiro[4.0.4^{6}.2^{5}]Dodeca-1,9-Diene-3,8-Dione	4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-1,9-diene-3,8-dione	CHEMBL1972777	10496	192.04	-1.301	0.775	0.228	4.0	0.0	52.6	0.0	3.0	InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2	JLUQTCXCAFSSLD-UHFFFAOYSA-N	O=C1C=CC2(O1)CCC12C=CC(=O)O1
NPC114478	ZZAIPFIGEGQNHP-UHFFFAOYSA-N	n.a.	n.a.	5319664	338.15	-4.296	4.72	5.26	4.0	1.0	47.92	2.0	4.0	InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3	ZZAIPFIGEGQNHP-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc3CC(COc23)c2ccc(cc2O)OC)O1
NPC114483	QMPPBIGYOZETDT-KOENESGKSA-N	n.a.	n.a.	n.a.	686.31	-4.413	3.237	4.913	10.0	3.0	156.66	12.0	6.0	InChI=1S/C40H46O10/c1-22(2)25(5)34(44)50-39-19-24(4)38-18-23(3)33(49-36(46)27-15-11-8-12-16-27)40(38,47)31(42)28(20-41)17-29(32(38)43)30(39)37(39,6)21-48-35(45)26-13-9-7-10-14-26/h7-18,22,24-25,29-31,33,41-42,47H,19-21H2,1-6H3/t24-,25-,29+,30-,31-,33+,37+,38+,39+,40+/m1/s1	QMPPBIGYOZETDT-KOENESGKSA-N	CC(C)[C@@H](C)C(=O)O[C@@]12C[C@@H](C)[C@@]34C=C(C)[C@@H]([C@]4([C@@H](C(=C[C@@H]([C@@H]1[C@]2(C)COC(=O)c1ccccc1)C3=O)CO)O)O)OC(=O)c1ccccc1
NPC114505	(+)-Dihydrodehydrodiconiferyl Alcohol-9-O-Beta-D-Glucopyranoside	(2R,3R,4S,5S,6R)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL466931	44577121	522.21	-2.835	0.726	0.524	11.0	6.0	167.53	10.0	4.0	InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1	VTKHRLZMWODHJA-KUCLMONLSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c2cc(CCCO)cc(c2O1)OC
NPC114517	Beta-Alanine	3-azaniumylpropanoate	CHEMBL297569	4755801;239	89.05	0.484	-1.357	-2.949	3.0	3.0	63.32	2.0	0.0	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)	UCMIRNVEIXFBKS-UHFFFAOYSA-N	NCCC(=O)O
NPC114519	QTGAEXCCAPTGLB-UHFFFAOYSA-N	n.a.	n.a.	524129	220.18	-5.106	4.389	5.309	1.0	0.0	12.53	0.0	2.0	InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3	QTGAEXCCAPTGLB-UHFFFAOYSA-N	CC1=CCC(C)(C)C=CCC2(C)C(CC1)O2
NPC114520	QLUDHIWOXIXFCY-OSIAAWHGSA-N	n.a.	n.a.	24862125	306.26	-3.849	3.863	4.3	2.0	2.0	40.46	1.0	3.0	InChI=1S/C20H34O2/c1-13(2)14-6-9-18(3)12-16-19(4,10-7-15(14)18)17(21)8-11-20(16,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18-,19+,20-/m1/s1	QLUDHIWOXIXFCY-OSIAAWHGSA-N	C=C(C)[C@H]1CC[C@]2(C)C[C@H]3[C@](C)(CC[C@@H]12)[C@H](CC[C@@]3(C)O)O
NPC114526	CLWOXNLVWMXBRD-QGZVFWFLSA-O	n.a.	n.a.	53266	314.18	0.405	2.772	-1.072	4.0	2.0	49.69	3.0	3.0	InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1	CLWOXNLVWMXBRD-QGZVFWFLSA-O	C[N+]1(C)CCc2cc(c(cc2[C@H]1Cc1ccc(cc1)O)O)OC
NPC114529	FTYMTYHJBHKLPD-UHFFFAOYSA-N	n.a.	n.a.	545706	325.14	-1.833	0.131	-0.46	10.0	3.0	126.81	7.0	2.0	InChI=1S/C13H19N5O5/c1-14-11(19)16-9-5-6-18(12(20)17-9)10-4-3-8(23-10)7-22-13(21)15-2/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,21)(H2,14,16,17,19,20)	FTYMTYHJBHKLPD-UHFFFAOYSA-N	CN=C(N=c1ccn(C2CCC(COC(=NC)O)O2)c(n1)O)O
NPC11453	(2S,3S)-2,3-Bis(5-Methoxy-3,4-Methylenedioxybenzyl)Butane-1,4-Diol Diacetate	[(2S,3S)-3-(acetyloxymethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butyl] acetate	CHEMBL523996	11720286	502.18	-4.962	3.473	3.53	10.0	0.0	107.98	13.0	4.0	InChI=1S/C26H30O10/c1-15(27)31-11-19(5-17-7-21(29-3)25-23(9-17)33-13-35-25)20(12-32-16(2)28)6-18-8-22(30-4)26-24(10-18)34-14-36-26/h7-10,19-20H,5-6,11-14H2,1-4H3/t19-,20-/m1/s1	HIELASMWAXKZPF-WOJBJXKFSA-N	CC(=O)OC[C@@H](Cc1cc(c2c(c1)OCO2)OC)[C@H](Cc1cc(c2c(c1)OCO2)OC)COC(=O)C
NPC114539	URPBWFLWFIMWFY-XLHMIKJUSA-N	n.a.	n.a.	5317343	572.19	-3.62	1.218	1.777	12.0	5.0	189.28	9.0	4.0	InChI=1S/C29H32O12/c1-13-8-18(33)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)20(10-15)38-3/h4-8,10,16,21,25-26,28-30,32-33,36-37H,9,11-12H2,1-3H3/b7-5+/t16?,21-,25-,26+,28+,29-/m1/s1	URPBWFLWFIMWFY-XLHMIKJUSA-N	Cc1cc(c(c2c1C(=O)CC(CC(=O)C)O2)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)O
NPC114550	Patentiflorin A	9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one	CHEMBL458904	11785812	526.15	-4.849	2.336	2.774	11.0	3.0	142.37	5.0	6.0	InChI=1S/C27H26O11/c1-11-22(28)23(29)24(30)27(37-11)38-25-14-8-18(33-3)17(32-2)7-13(14)20(21-15(25)9-34-26(21)31)12-4-5-16-19(6-12)36-10-35-16/h4-8,11,22-24,27-30H,9-10H2,1-3H3/t11-,22-,23+,24-,27+/m1/s1	NLWUWPJUIJTHAN-ZWQUELFCSA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c2cc(c(cc2c(c2ccc3c(c2)OCO3)c2c1COC2=O)OC)OC)O)O)O
NPC11456	Annomolon B/34-Epi-Annomolon B	3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-9-oxotridecyl]-5-hydroxy-5-methylfuran-2-one	CHEMBL450529	10348777	610.44	-5.115	4.087	6.003	8.0	4.0	133.52	26.0	2.0	InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-16-21-30(38)32-23-24-33(42-32)31(39)22-17-20-28(36)18-14-12-13-15-19-29(37)25-27-26-35(2,41)43-34(27)40/h26,29-33,37-39,41H,3-25H2,1-2H3/t29-,30-,31-,32-,33-,35?/m1/s1	GJVIOLYTKAYTOT-QEGRAPCLSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@H]([C@@H](CCCC(=O)CCCCCC[C@H](CC2=CC(C)(O)OC2=O)O)O)O1)O
NPC114568	RRVIFATWSIDVIC-BWEYFTMRSA-N	n.a.	n.a.	101324770	458.38	-4.421	4.186	4.574	3.0	2.0	57.53	0.0	5.0	InChI=1S/C30H50O3/c1-18-19(31)9-10-20-27(5)12-14-29(7)22-16-25(2,3)24(33)17-26(22,4)11-13-28(29,6)21(27)15-23(32)30(18,20)8/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24-,26-,27-,28+,29-,30+/m0/s1	RRVIFATWSIDVIC-BWEYFTMRSA-N	C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)[C@H](C[C@]5(C)CC[C@]4(C)[C@H]3C[C@H]([C@]12C)O)O
NPC114577	CCYALDKPIYPMMJ-QPJJXVBHSA-N	n.a.	n.a.	5882350	192.09	-2.459	1.227	0.815	4.0	3.0	64.35	4.0	1.0	InChI=1S/C10H12N2O2/c1-14-9-5-2-8(3-6-9)4-7-10(13)12-11/h2-7H,11H2,1H3,(H,12,13)/b7-4+	CCYALDKPIYPMMJ-QPJJXVBHSA-N	COc1ccc(cc1)/C=C/C(=NN)O
NPC114586	Oxaldehyde	oxaldehyde	CHEMBL1606435	7860	58.01	0.489	-1.325	-0.714	2.0	0.0	34.14	1.0	0.0	InChI=1S/C2H2O2/c3-1-2-4/h1-2H	LEQAOMBKQFMDFZ-UHFFFAOYSA-N	O=CC=O
NPC114590	UYNYLGFPCBCXQG-IRDDYGQGSA-N	n.a.	n.a.	101450242	388.21	-1.301	-0.713	0.051	8.0	5.0	136.68	7.0	2.0	InChI=1S/C19H32O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1	UYNYLGFPCBCXQG-IRDDYGQGSA-N	C[C@H](CC[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC114594	(E/Z)-Dracumerin	3-[(1E)-buta-1,3-dienyl]isochromen-1-one	CHEMBL460603	11275633	198.07	-3.935	3.16	2.7	2.0	0.0	30.21	2.0	2.0	InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h2-9H,1H2/b7-3+	NCJLODXKOVAPFB-XVNBXDOJSA-N	C=C/C=C/c1cc2ccccc2c(=O)o1
NPC11461	BJGONNCLQGPBIC-UHFFFAOYSA-N	n.a.	n.a.	5316599	772.2	-4.68	2.845	4.429	16.0	0.0	171.18	10.0	7.0	InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3	BJGONNCLQGPBIC-UHFFFAOYSA-N	CC1C(C)OC(=O)Cn2c(ccc2C1O)C=O
NPC114610	VZUIBLOZHYYUON-CPJSRVTESA-N	n.a.	n.a.	n.a.	390.18	-4.94	4.271	6.536	4.0	1.0	55.76	4.0	4.0	InChI=1S/C25H26O4/c1-16(2)8-7-12-25(3)13-11-18-21(29-25)15-22-23(24(18)27)19(26)14-20(28-22)17-9-5-4-6-10-17/h4-6,8-11,13,15,20,27H,7,12,14H2,1-3H3/t20-,25-/m0/s1	VZUIBLOZHYYUON-CPJSRVTESA-N	CC(=CCC[C@@]1(C)C=Cc2c(cc3c(C(=O)C[C@@H](c4ccccc4)O3)c2O)O1)C
NPC114616	ZRBFCAALKKNCJG-ZHPYXWCCSA-N	n.a.	n.a.	n.a.	946.55	-3.735	2.741	2.383	18.0	12.0	298.14	13.0	7.0	InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23?,24?,25-,26-,27-,28?,29?,30?,31?,32-,33-,34-,35+,36+,37-,38-,39-,40+,41?,42?,43?,45?,46?,47?,48?/m1/s1	ZRBFCAALKKNCJG-ZHPYXWCCSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC1[C@H]([C@@H]([C@@H]([C@@H](COC2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C
NPC114620	3-Hydroxy-7A-Methyl-1Ah-Naphtho[2,3-B]Oxirene-2,7-Dione	3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione	CHEMBL3217787	71348507	204.04	-3.219	1.701	1.73	4.0	1.0	66.9	0.0	3.0	InChI=1S/C11H8O4/c1-11-9(14)5-3-2-4-6(12)7(5)8(13)10(11)15-11/h2-4,10,12H,1H3	XYOABSOIKCDDDO-UHFFFAOYSA-N	Oc1cccc2c1C(=O)C1OC1(C2=O)C
NPC114622	RQDSCOMPNVFHRV-ILMOZJESSA-N	n.a.	n.a.	25243492	386.12	-2.012	-0.145	-0.139	10.0	6.0	166.14	4.0	3.0	InChI=1S/C17H22O10/c1-2-7-12(21)11-8(20)3-6(19)4-9(11)25-16(7)27-17-15(24)14(23)13(22)10(5-18)26-17/h3-4,7,10,13-20,22-24H,2,5H2,1H3/t7-,10-,13-,14+,15-,16+,17+/m1/s1	RQDSCOMPNVFHRV-ILMOZJESSA-N	CC[C@@H]1C(=O)c2c(cc(cc2O[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC114624	SWRMQURCOAJYDL-LCNLMQJVSA-N	n.a.	n.a.	n.a.	476.13	-4.01	1.452	2.011	11.0	5.0	168.28	6.0	4.0	InChI=1S/C23H24O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(31-2)16(5-10)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m0/s1	SWRMQURCOAJYDL-LCNLMQJVSA-N	COc1cc(c2c(=O)cc(c3ccc(c(c3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)OC)oc2c1)O
NPC114627	LQJBNNIYVWPHFW-UHFFFAOYSA-N	n.a.	n.a.	94159	310.29	-6.046	3.773	7.93	2.0	1.0	37.3	17.0	0.0	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)	LQJBNNIYVWPHFW-UHFFFAOYSA-N	CCCCCCCCCCC=CCCCCCCCC(=O)O
NPC114630	CTKDQQDNZKBRCE-UHFFFAOYSA-N	n.a.	n.a.	5496158	296.08	-4.53	3.907	4.708	1.0	0.0	9.23	3.0	1.0	InChI=1S/C15H13NO4/c1-7-6-10(18)11-13(15(7)20-2)16-12-8(14(11)19)4-3-5-9(12)17/h3-6,17-18H,1-2H3,(H,16,19)	CTKDQQDNZKBRCE-UHFFFAOYSA-N	Cc1cc(c2c(c1OC)[nH]c1c(cccc1O)c2=O)O
NPC114642	OPDKYSOLCSZWCM-SPXXLUKTSA-N	n.a.	n.a.	102000760	654.22	-2.035	-0.25	0.018	16.0	9.0	254.52	12.0	4.0	InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-19(35)15-5-7-16(32)18(34)10-15)44-21(11-31)27(28)45-22(36)8-4-14-3-6-17(33)20(9-14)41-2/h3-10,13,19,21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,19?,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1	OPDKYSOLCSZWCM-SPXXLUKTSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCC(c2ccc(c(c2)O)O)O)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)O)O
NPC114644	INZBQCPVWZYXOD-PDILNABNSA-N	n.a.	n.a.	n.a.	952.72	-5.067	5.683	11.159	7.0	1.0	102.43	32.0	3.0	InChI=1S/C62H96O7/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40-57(65)68-54-44-59(9,10)62(61(12,46-54)69-62)47-55(64)51(5)39-33-38-49(3)35-31-30-34-48(2)36-32-37-50(4)41-42-56-58(7,8)43-53(67-52(6)63)45-60(56,11)66/h30-39,41,53-54,66H,13-29,40,43-47H2,1-12H3/b31-30+,36-32+,38-33+,48-34+,49-35+,50-37+,51-39+/t42-,53-,54-,60+,61+,62-/m0/s1	INZBQCPVWZYXOD-PDILNABNSA-N	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)[C@@]2(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(=O)C)/C)/C)[C@@](C)(C1)O2
NPC114648	OQMUNTFARKWJSI-RKVVMDMESA-O	n.a.	n.a.	101198725	581.13	-4.606	1.05	2.359	13.0	9.0	223.31	5.0	6.0	InChI=1S/C29H24O13/c30-10-21-24(36)25(37)26(38)29(41-21)42-28-15-9-18(11-1-3-13(31)4-2-11)39-19-7-14(32)8-20(22(15)19)40-27(28)12-5-16(33)23(35)17(34)6-12/h1-9,21,24-26,29-30,36-38H,10H2,(H4-,31,32,33,34,35)/p+1/t21-,24-,25+,26-,29+/m1/s1	OQMUNTFARKWJSI-RKVVMDMESA-O	c1cc(ccc1c1cc2c3c(cc(cc3OC(=C2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c2cc(c(c(c2)O)O)O)O)[o+]1)O
NPC114651	Cespitularin C	(1R,7E,10R)-8,12,15,15-tetramethyl-4-methylidenebicyclo[9.3.1]pentadeca-7,11-dien-10-ol	CHEMBL491387	10017010	288.25	-5.366	4.391	5.409	1.0	1.0	20.23	0.0	2.0	InChI=1S/C20H32O/c1-14-7-6-8-15(2)13-18(21)19-16(3)10-12-17(11-9-14)20(19,4)5/h8,17-18,21H,1,6-7,9-13H2,2-5H3/b15-8+/t17-,18-/m1/s1	BVJVBWNCZZIHMV-ZGOKVMRMSA-N	C=C1CC/C=C(\C)/C[C@H](C2=C(C)CC[C@@H](CC1)C2(C)C)O
NPC11466	1-[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]-2,3-Dehydropiperidine	(2E,4E,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)-7-thiophen-2-ylhepta-2,4,6-trien-1-one	CHEMBL2442638	73346583	271.1	-4.43	3.656	3.063	2.0	0.0	20.31	5.0	2.0	InChI=1S/C16H17NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-6,8-12,14H,3,7,13H2/b2-1+,9-4+,11-5+	PQZFVGYQXOZIIR-DEVQJBAHSA-N	C(=C\C=C\C(=O)N1C=CCCC1)/C=C/c1cccs1
NPC114665	JIGBEEFQBURCMS-RQKDDVTJSA-N	n.a.	n.a.	n.a.	403.27	-2.763	2.153	1.912	5.0	0.0	48.0	5.0	5.0	InChI=1S/C24H37NO4/c1-5-25-13-22(15-27-2)10-8-20(29-4)24(14-25)18(22)7-6-9-23-12-17(28-3)16(21(23)26)11-19(23)24/h7,16-17,19-20H,5-6,8-15H2,1-4H3/t16-,17+,19-,20+,22+,23-,24-/m1/s1	JIGBEEFQBURCMS-RQKDDVTJSA-N	CCN1C[C@@]2(CC[C@@H]([C@]3(C1)C2=CCC[C@@]12C[C@@H]([C@@H](C[C@@H]31)C2=O)OC)OC)COC
NPC114667	JUWUWIGZUVEFQB-VXFCFVAISA-N	n.a.	n.a.	22831486	196.15	-2.776	2.983	3.216	2.0	0.0	26.3	2.0	2.0	InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m0/s1	JUWUWIGZUVEFQB-VXFCFVAISA-N	CC(=O)OC1C(C)(C)[C@H]2CC[C@]1(C)C2
NPC11467	DHYLGBJCEGEBGQ-QHIXFNMVSA-N	n.a.	n.a.	11422787	552.31	-5.193	4.18	4.755	7.0	2.0	102.29	2.0	4.0	InChI=1S/C38H34O16/c1-50-36(47)29(15-18-3-8-22(39)26(43)13-18)52-31(46)12-7-20-5-11-25(42)35-32(20)33(34(54-35)21-6-10-24(41)28(45)17-21)38(49)53-30(37(48)51-2)16-19-4-9-23(40)27(44)14-19/h3-14,17,29-30,33-34,39-45H,15-16H2,1-2H3/b12-7+/t29-,30-,33+,34-/m1/s1	DHYLGBJCEGEBGQ-QHIXFNMVSA-N	COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@@H]([C@@H](c1ccc(c(c1)O)O)O2)C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)OC)O
NPC114679	WBFQJRAHTVDUSX-AUWMGWOZSA-N	n.a.	n.a.	21604186	474.37	-4.008	4.993	5.01	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H50O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31-32H,8-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21+,22+,23+,27+,28-,29-,30+/m1/s1	WBFQJRAHTVDUSX-AUWMGWOZSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2[C@@H]1O)C(=O)O
NPC11468	MADAEFDWNZQTDX-CDJAVGMHSA-N	n.a.	n.a.	102376962	796.24	-3.542	0.024	0.798	20.0	9.0	303.19	12.0	6.0	InChI=1S/C36H44O20/c1-13-25(40)28(43)31(46)34(51-13)50-12-23-27(42)30(45)33(56-35-32(47)29(44)26(41)22(54-35)11-49-14(2)37)36(55-23)52-17-8-18(38)24-19(39)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-36,38,40-47H,11-12H2,1-3H3/t13-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32+,33+,34+,35-,36+/m0/s1	MADAEFDWNZQTDX-CDJAVGMHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc(c4c(=O)cc(c5ccc(cc5)OC)oc4c3)O)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O2)O)O)O)O)O)O1)O)O)O
NPC114682	3-Hydroxy-1-(4-Hydroxyphenyl)Propan-1-One	3-hydroxy-1-(4-hydroxyphenyl)propan-1-one	CHEMBL1417159	638759	166.06	-1.01	0.723	0.546	3.0	2.0	57.53	3.0	1.0	InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2	LTEPZFZSPZASKJ-UHFFFAOYSA-N	OCCC(=O)c1ccc(cc1)O
NPC114685	IQOJXRIZTPZJOY-LJRZAWCWSA-N	n.a.	n.a.	25107525	315.13	-1.5	-0.639	-2.261	12.0	10.0	205.04	3.0	3.0	InChI=1S/C10H17N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t3-,4-,5-,9-/m0/s1	IQOJXRIZTPZJOY-LJRZAWCWSA-N	C1[C@@H](C([C@@]23[C@H]([C@H](COC(=N)O)NC(=N)N13)NC(=N)N2)(O)O)O
NPC114687	QAGRSHUMAXNJMZ-MCWKFYIRSA-N	n.a.	n.a.	n.a.	330.22	-3.818	2.788	3.147	3.0	2.0	57.53	2.0	4.0	InChI=1S/C21H30O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h3,5,15-16,18-19,22,24H,4,6-12H2,1-2H3/t15-,16+,18+,19+,20+,21+/m0/s1	QAGRSHUMAXNJMZ-MCWKFYIRSA-N	CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(CO)[C@@H]3CC[C@]12C)O
NPC114690	DMZHAADYDKDPOU-QKGWFMCXSA-N	n.a.	n.a.	21631198	228.12	-2.857	1.337	2.359	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H24O4/c1-9-4-6-13(11(3)15(18)19)14(8-16)12(9)7-5-10(2)17/h8-9,11-14H,4-7H2,1-3H3,(H,18,19)/p-1/t9-,11-,12+,13+,14-/m1/s1	DMZHAADYDKDPOU-QKGWFMCXSA-N	C[C@@H]1CC[C@@H]([C@@H](C)C(=O)[O-])[C@H](C=O)[C@H]1CCC(=O)C
NPC114692	VQTMNYUOKHAJED-RULIEQGVSA-N	n.a.	n.a.	101035653	1104.57	-2.782	1.325	1.478	23.0	14.0	374.13	12.0	9.0	InChI=1S/C54H88O23/c1-22-31(58)34(61)39(66)45(70-22)76-42-36(63)33(60)26(20-56)72-47(42)77-43-38(65)37(64)41(44(68)69)75-48(43)73-29-12-13-51(5)27(52(29,6)21-57)11-14-54(8)28(51)10-9-23-24-17-49(2,3)18-30(50(24,4)15-16-53(23,54)7)74-46-40(67)35(62)32(59)25(19-55)71-46/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)/t22-,24-,25+,26+,27+,28+,29-,30+,31-,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1	VQTMNYUOKHAJED-RULIEQGVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)C[C@H]([C@]4(C)CC[C@@]32C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC114694	Arianacin	(2S)-2-methyl-4-[(2R,10S,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one	CHEMBL500444	10698768	596.47	-5.967	4.495	7.955	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-12-11-13-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1	DRFBUADSYRWIKE-LKSAKRJGSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
NPC114697	CUOZRGBQTOSWAY-SRVGRMQBSA-N	n.a.	n.a.	n.a.	650.4	-4.093	3.409	3.414	10.0	7.0	177.14	4.0	6.0	InChI=1S/C36H58O10/c1-31(2)12-14-36(30(44)46-29-26(41)25(40)24(39)20(17-37)45-29)15-13-34(6)18(23(36)28(31)43)8-9-22-33(5)16-19(38)27(42)32(3,4)21(33)10-11-35(22,34)7/h8,19-29,37-43H,9-17H2,1-7H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,33+,34-,35-,36+/m1/s1	CUOZRGBQTOSWAY-SRVGRMQBSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@H]5CC[C@@]34C)O)O)[C@@H]2[C@@H]1O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC11470	OHQVPALDBPHRKN-KRGQLDPDSA-N	n.a.	n.a.	5318106	285.17	-3.134	2.889	3.355	3.0	0.0	21.7	2.0	4.0	InChI=1S/C17H26O2/c1-13-8-6-10-14(2)16(19-15(3)18)12-17(4,5)11-7-9-13/h7-8,11,16H,2,6,9-10,12H2,1,3-5H3/b11-7+,13-8+/t16-/m1/s1	OHQVPALDBPHRKN-KRGQLDPDSA-N	C/C/1=C\CCC(=C)[C@@H](CC(C)(C)/C=C/C1)OC(=O)C
NPC114702	HKYYLANUJNZBFK-CDFWENNQSA-N	n.a.	n.a.	101389368	414.39	-6.789	6.703	7.981	1.0	1.0	20.23	6.0	3.0	InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,16,20-27,30H,7,10-15,17-19H2,1-6H3/b9-8+,28-16+/t21-,22+,23-,24-,25+,26+,27-,29+/m1/s1	HKYYLANUJNZBFK-CDFWENNQSA-N	CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]2CC[C@H]3C[C@H](CC[C@]3(C)/C/2=C/C[C@@H]1C)O)C(C)C
NPC114705	FBSKJMQYURKNSU-RGPIVSQRSA-N	n.a.	n.a.	45358104	624.21	-2.119	-0.033	0.683	15.0	9.0	245.29	11.0	4.0	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27?,28+,29-/m0/s1	FBSKJMQYURKNSU-RGPIVSQRSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC1[C@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC114707	CEAAWQZVSISBFI-RIFBCAEBSA-N	n.a.	n.a.	100952394	622.28	-4.825	2.258	2.864	10.0	1.0	134.66	10.0	6.0	InChI=1S/C35H42O10/c1-19-26(45-27(39)14-13-24-11-9-8-10-12-24)15-16-33(6)28(19)30(42-21(3)36)25-17-35(40)20(2)29(34(25,7)18-41-35)31(43-22(4)37)32(33)44-23(5)38/h8-14,25-26,28,30-32,40H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30+,31+,32-,33+,34+,35+/m0/s1	CEAAWQZVSISBFI-RIFBCAEBSA-N	C=C1[C@H](CC[C@]2(C)[C@@H]1[C@@H]([C@@H]1C[C@@]3(C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)[C@]1(C)CO3)C)O)OC(=O)C)OC(=O)/C=C/c1ccccc1
NPC114710	JTLKOBJLOBOCLO-CMZHIDETSA-N	n.a.	n.a.	16169194	1568.15	-3.43	1.103	2.125	44.0	25.0	743.84	9.0	13.0	InChI=1S/C68H48O44/c69-10-29-45(86)55-57(109-64(99)17-7-25(75)42(83)50(91)35(17)33-15(62(97)107-55)5-23(73)40(81)48(33)89)67(104-29)112-66(101)19-9-27(77)44(85)52(93)53(19)103-28-2-12(1-20(70)37(28)78)59(94)111-68-58-56(108-63(98)16-6-24(74)41(82)49(90)34(16)36-18(65(100)110-58)8-26(76)43(84)51(36)92)54-30(105-68)11-102-60(95)13-3-21(71)38(79)46(87)31(13)32-14(61(96)106-54)4-22(72)39(80)47(32)88/h1-9,29-30,45,54-58,67-93H,10-11H2/t29-,30-,45-,54-,55+,56+,57-,58-,67-,68-/m1/s1	JTLKOBJLOBOCLO-CMZHIDETSA-N	c1c(cc(c(c1O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H]2[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC114718	VMGUBSLDEXOUMH-GLQYFDAESA-N	n.a.	n.a.	101938021	246.13	-3.318	2.85	2.792	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6,11,17H,1,5,7-8H2,2-3H3/t11-,14+,15-/m0/s1	VMGUBSLDEXOUMH-GLQYFDAESA-N	C=C1CC=C[C@]2(C)C[C@]3(C(=C(C)C(=O)O3)C[C@@H]12)O
NPC114721	DJCOYPJXFKNBCF-UHFFFAOYSA-N	n.a.	n.a.	11025386	383.1	-4.338	2.323	1.539	8.0	1.0	94.53	2.0	5.0	InChI=1S/C20H17NO7/c1-25-13-4-3-12-16(17(13)26-2)19(23)21-6-5-10-7-14-15(28-9-27-14)8-11(10)18(22)20(12,21)24/h3-4,7-8,24H,5-6,9H2,1-2H3	DJCOYPJXFKNBCF-UHFFFAOYSA-N	COc1ccc2c(c1OC)C(=O)N1CCc3cc4c(cc3C(=O)C21O)OCO4
NPC114727	(4S)-4-[(1S,2E)-1-Hydroxy-3,7-Dimethyl-5-Oxoocta-2,6-Dienyl]-3-Methylideneoxolan-2-One	(4S)-4-[(1S,2E)-1-hydroxy-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one	CHEMBL496444	11708731	264.14	-2.219	1.342	1.701	4.0	1.0	63.6	5.0	1.0	InChI=1S/C15H20O4/c1-9(2)5-12(16)6-10(3)7-14(17)13-8-19-15(18)11(13)4/h5,7,13-14,17H,4,6,8H2,1-3H3/b10-7+/t13-,14+/m1/s1	FQUMNEMBNIZUPZ-OSTYMCCRSA-N	O[C@H]([C@@H]1COC(=O)C1=C)/C=C(/CC(=O)C=C(C)C)\C
NPC114738	RNHYCUQLXZYRGU-WMCLMAMVSA-N	n.a.	n.a.	5319524	526.26	-4.259	2.151	3.408	8.0	2.0	123.27	5.0	5.0	InChI=1S/C30H38O8/c1-15(31)36-23-14-21-28(5)11-10-22(33)27(3,4)20(28)13-24(37-16(2)32)30(21,7)19-9-8-18(29(19,23)6)17-12-25(34)38-26(17)35/h9-12,18,20-21,23-25,34H,8,13-14H2,1-7H3/t18-,20-,21+,23-,24+,25?,28-,29-,30-/m0/s1	RNHYCUQLXZYRGU-WMCLMAMVSA-N	CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@H]([C@@]2(C)C2=CC[C@@H](C3=CC(O)OC3=O)[C@]12C)OC(=O)C
NPC11474	QNKISBVKIGAFCJ-WZMNZSSYSA-N	n.a.	n.a.	n.a.	558.28	-4.486	2.288	3.578	9.0	2.0	136.43	10.0	4.0	InChI=1S/C31H42O9/c1-9-17(4)27(35)39-15-28(8)24-22-11-21(14-38-20(7)32)13-29(36)23(10-18(5)25(29)33)31(22,37)19(6)12-30(24,28)40-26(34)16(2)3/h9-11,16,19,22-24,36-37H,12-15H2,1-8H3/b17-9-/t19-,22+,23-,24-,28-,29-,30+,31-/m1/s1	QNKISBVKIGAFCJ-WZMNZSSYSA-N	C/C=C(/C)\C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(C[C@]4([C@@H](C=C(C)C4=O)[C@]3([C@H](C)C[C@@]12OC(=O)C(C)C)O)O)COC(=O)C
NPC114740	Haploperoside	6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one	CHEMBL1928410	21607625	500.15	-2.157	-0.632	-0.372	13.0	6.0	197.74	6.0	4.0	InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1	FCIZPHNZRNLUJD-HLUXVQISSA-N	COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
NPC114743	YWPLTMNXKKXXII-CYWJYPAKSA-N	n.a.	CHEMBL565135	14314564	472.36	-3.906	4.05	5.398	4.0	3.0	77.76	6.0	5.0	InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1	YWPLTMNXKKXXII-CYWJYPAKSA-N	OC/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)C)/C(=O)O
NPC114746	NJQDJYRXLQEGRB-BJKOFHAPSA-N	n.a.	n.a.	n.a.	538.13	-3.892	2.386	7.05	9.0	7.0	167.91	3.0	6.0	InChI=1S/C31H22O9/c1-12-6-16-24(18-10-14(40-2)11-22(35)28(18)30(37)26(16)20(33)7-12)23-15-4-3-5-19(32)25(15)29(36)27-17(23)8-13(31(38)39)9-21(27)34/h3-11,23-24,32-35H,1-2H3,(H,38,39)/t23-,24+/m0/s1	NJQDJYRXLQEGRB-BJKOFHAPSA-N	Cc1cc2[C@H](c3cc(cc(c3C(=O)c2c(c1)O)O)OC)[C@H]1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)O
NPC114762	MRSHPDATVKYNQD-IKTZDINBSA-N	n.a.	n.a.	101029447	1472.65	-2.456	0.428	0.44	33.0	17.0	515.11	22.0	11.0	InChI=1S/C70H104O33/c1-29-54(100-58-49(83)45(79)39(27-93-58)98-60-50(84)46(80)43(77)36(24-71)95-60)48(82)52(86)59(94-29)101-56-53(87)55(99-42(76)14-10-30-9-12-34(91-7)35(21-30)92-8)38(26-73)97-62(56)103-64(90)69-18-17-65(2,3)22-32(69)31-11-13-40-66(4)23-33(75)57(102-61-51(85)47(81)44(78)37(25-72)96-61)68(6,63(88)89)41(66)15-16-67(40,5)70(31,28-74)20-19-69/h9-12,14,21,29,32-33,36-41,43-62,71-75,77-87H,13,15-20,22-28H2,1-8H3,(H,88,89)/b14-10+/t29-,32-,33?,36+,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1	MRSHPDATVKYNQD-IKTZDINBSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC114764	PDSNLYSELAIEBU-WOFVOEOOSA-N	n.a.	n.a.	16217634	204.19	-6.392	4.456	4.768	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11?,12?,13?,15-/m0/s1	PDSNLYSELAIEBU-WOFVOEOOSA-N	C=C1C2CCC3C2C(C)(C)CCC[C@@]13C
NPC114770	BLWJAUBTYPWLDO-UMVBOHGHSA-N	n.a.	n.a.	n.a.	298.09	-5.147	3.826	4.218	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H23BrO/c1-10-5-6-13(16)14(3,4)15(10)8-7-12(9-15)11(2)17/h5,12-13H,6-9H2,1-4H3/t12-,13-,15-/m1/s1	BLWJAUBTYPWLDO-UMVBOHGHSA-N	CC1=CC[C@H](C(C)(C)[C@]21CC[C@H](C2)C(=O)C)Br
NPC114772	JTYQTVPZTBVCSU-UHFFFAOYSA-N	n.a.	n.a.	13914153	686.16	-3.216	2.452	5.479	14.0	8.0	236.81	7.0	6.0	InChI=1S/C36H30O14/c1-16(2)4-9-21-22(32-33(47-3)31(43)28-23(40)12-19(38)14-26(28)48-32)10-11-25(30(21)42)49-36(46)34(44)29-24(41)13-20(39)15-27(29)50-35(36,45)17-5-7-18(37)8-6-17/h4-8,10-15,37-42,45-46H,9H2,1-3H3	JTYQTVPZTBVCSU-UHFFFAOYSA-N	CC(=CCc1c(ccc(c1O)OC1(C(=O)c2c(cc(cc2OC1(c1ccc(cc1)O)O)O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC)C
NPC114784	XZFDKWMYCUEKSS-UHFFFAOYSA-N	n.a.	n.a.	32735	138.1	-2.496	1.226	2.12	1.0	0.0	17.07	0.0	3.0	InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3	XZFDKWMYCUEKSS-UHFFFAOYSA-N	CC1(C)C2CCC(=O)C1C2
NPC114788	XJMPAUZQVRGFRE-HPWCAOHFSA-N	n.a.	n.a.	53297356	404.13	-1.256	-0.454	-1.146	11.0	6.0	175.37	6.0	3.0	InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1	XJMPAUZQVRGFRE-HPWCAOHFSA-N	COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC114791	1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose	[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL206710	9876301	940.12	-1.969	1.12	2.159	26.0	15.0	444.18	16.0	6.0	InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41-/m1/s1	QJYNZEYHSMRWBK-HXSHIISNSA-N	O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
NPC1148	DSCFFEYYQKSRSV-MBXCVVGISA-N	n.a.	n.a.	151108	194.08	-0.046	-1.845	-1.999	6.0	5.0	110.38	1.0	1.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1	DSCFFEYYQKSRSV-MBXCVVGISA-N	COC1[C@@H]([C@H](C([C@@H]([C@H]1O)O)O)O)O
NPC114818	FQYRHGOEXPNEIB-TUGJPZLJSA-N	n.a.	n.a.	n.a.	432.11	-3.373	0.88	1.376	10.0	5.0	170.82	8.0	3.0	InChI=1S/C21H20O10/c1-9-5-11-16(12(23)6-9)21(29)17-10(18(11)26)3-2-4-15(17)31-30-8-14(25)20(28)19(27)13(24)7-22/h2-7,13-14,19-20,23-25,27-28H,8H2,1H3/t13-,14+,19+,20+/m0/s1	FQYRHGOEXPNEIB-TUGJPZLJSA-N	Cc1cc2c(c(c1)O)C(=O)c1c(cccc1OOC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)C2=O
NPC114822	MQYXUWHLBZFQQO-CDYUOMGPSA-N	n.a.	n.a.	11876093	426.39	-6.415	5.895	7.063	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1	MQYXUWHLBZFQQO-CDYUOMGPSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]12
NPC114834	WSRCYAVUDSOXNB-NPNFASJZSA-N	n.a.	n.a.	n.a.	532.38	-4.283	3.566	3.919	6.0	2.0	100.9	8.0	4.0	InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,28-,29+,30-,31+,32+/m0/s1	WSRCYAVUDSOXNB-NPNFASJZSA-N	CC[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@](C)(CC)CCC[C@]4(C)[C@H]3C[C@H]([C@]2(C)[C@@H](C=O)[C@@H]1C(=O)C)O)O
NPC11484	PUDVSKBDQKPJFV-PRGDTSQMSA-N	n.a.	n.a.	n.a.	372.21	-1.833	0.49	1.311	7.0	4.0	116.45	6.0	2.0	InChI=1S/C30H50O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h19-20,22-25H,7-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/t20-,22-,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1	PUDVSKBDQKPJFV-PRGDTSQMSA-N	CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@](C)(COS(=O)(=O)O)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OS(=O)(=O)O
NPC114844	XXNPILBXOYDBBZ-UHFFFAOYSA-N	n.a.	n.a.	102420150	656.61	-7.77	5.598	15.969	3.0	1.0	46.53	38.0	1.0	InChI=1S/C44H80O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-44(46)47-41-40-42-36-38-43(45)39-37-42/h36-39,45H,2-35,40-41H2,1H3	XXNPILBXOYDBBZ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(cc1)O
NPC114845	(2E,4E,8E)-Isobutyl 9-(Benzo[D][1,3]Dioxol-5-Yl)Nona-2,4,8-Trienoate	2-methylpropyl (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)nona-2,4,8-trienoate	CHEMBL2414120	10544266	328.17	-5.03	4.574	4.682	4.0	0.0	44.76	9.0	2.0	InChI=1S/C20H24O4/c1-16(2)14-22-20(21)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3/b6-4+,9-7+,10-8+	UGIIJGKKURXGFX-FCGWLDPVSA-N	CC(COC(=O)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)C
NPC11487	QIRGIHPYVVKWTO-WAYWQWQTSA-N	n.a.	n.a.	5364497	266.26	-3.335	4.218	5.911	1.0	0.0	17.07	15.0	0.0	InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5-	QIRGIHPYVVKWTO-WAYWQWQTSA-N	CCCC/C=C\CCCCCCCCCCCC=O
NPC114870	UODCQSBZHQZMEW-NDVYAFTQSA-N	n.a.	n.a.	3081212	1206.6	-3.172	1.079	1.477	26.0	15.0	412.82	14.0	10.0	InChI=1S/C58H94O26/c1-24-34(64)37(67)41(71)48(77-24)83-46-44(81-47-40(70)35(65)27(62)21-75-47)28(63)22-76-51(46)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-43(73)39(69)45(30(20-60)79-50)82-49-42(72)38(68)36(66)29(19-59)78-49/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,27+,28-,29+,30+,31?,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,51-,54-,55?,56+,57+,58-/m0/s1	UODCQSBZHQZMEW-NDVYAFTQSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)C1(C)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
NPC114871	FITSCHPIOGIYJY-ZDUSSCGKSA-N	n.a.	n.a.	71361396	248.14	-2.609	1.888	1.882	3.0	2.0	57.53	2.0	2.0	InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m0/s1	FITSCHPIOGIYJY-ZDUSSCGKSA-N	Cc1cc2c(c(C)c1CCO)C(=O)C(C)(C)[C@H]2O
NPC114874	Ginsenoside Rg1	(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL501637	441923	800.49	-3.121	3.42	2.977	14.0	10.0	239.22	10.0	6.0	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1	YURJSTAIMNSZAE-HHNZYBFYSA-N	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC114880	HIPQZGAHMOISRN-FOGDXZIMSA-N	n.a.	CHEMBL253775	23627123	346.18	-4.026	2.918	3.115	5.0	1.0	72.2	4.0	4.0	InChI=1S/C20H26O5/c1-5-13(9-21)18(22)24-17-16-11(2)10-23-14(16)8-20-15(25-20)7-6-12(3)19(17,20)4/h5,10,12,15,17,21H,6-9H2,1-4H3/b13-5-/t12-,15+,17+,19-,20+/m0/s1	HIPQZGAHMOISRN-FOGDXZIMSA-N	C/C=C(/CO)\C(=O)O[C@@H]1c2c(C)coc2C[C@@]23[C@@H](CC[C@H](C)[C@@]12C)O3
NPC114881	ZFLXCZJBYSPSKU-YZTZLAFVSA-N	n.a.	n.a.	9548614	435.03	-0.87	-1.917	-1.631	11.0	5.0	189.17	9.0	1.0	InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3-,13-8+/t7-,9-,10+,11-,12+,25?/m1/s1	ZFLXCZJBYSPSKU-YZTZLAFVSA-N	CS(=O)/C=C\CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC114884	BKZKSSHAWFCVDU-JLIFGLSWSA-M	n.a.	n.a.	5200192	474.27	-0.879	2.864	1.126	7.0	4.0	124.29	6.0	4.0	InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1	BKZKSSHAWFCVDU-JLIFGLSWSA-M	C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@@H]1C[C@H]3O)O
NPC114888	SSBCAWGUNPCQOK-QFKJDBPDSA-N	n.a.	n.a.	102380141	284.16	-2.251	0.668	1.066	5.0	3.0	90.29	0.0	2.0	InChI=1S/C15H24O5/c1-13(2)6-5-10(17)14(3,19)7-9(16)8-15(4)12(20-15)11(13)18/h5-6,9,11-12,16,18-19H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,14+,15-/m1/s1	SSBCAWGUNPCQOK-QFKJDBPDSA-N	CC1(C)/C=C/C(=O)[C@](C)(C[C@H](C[C@]2(C)[C@@H]([C@H]1O)O2)O)O
NPC11489	RMIANEGNSBUGDJ-DTWKUNHWSA-N	n.a.	n.a.	6432305	152.12	-2.699	3.141	2.818	1.0	0.0	17.07	0.0	1.0	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1	RMIANEGNSBUGDJ-DTWKUNHWSA-N	C=C(C)[C@H]1CC[C@H](C)CC1=O
NPC114891	Pregnandiol	(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL269897	219833	320.27	-4.795	4.419	4.897	2.0	2.0	40.46	1.0	4.0	InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1	YWYQTGBBEZQBGO-BERLURQNSA-N	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C
NPC114901	Chushizisins A	(1R,2R)-1-(4-hydroxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol	CHEMBL552045	42639496	346.14	-2.201	1.429	0.937	6.0	4.0	99.38	8.0	2.0	InChI=1S/C19H22O6/c1-24-17-11-13(3-2-10-20)4-9-16(17)25-18(12-21)19(23)14-5-7-15(22)8-6-14/h2-9,11,18-23H,10,12H2,1H3/b3-2+/t18-,19-/m1/s1	YCPLFSHHVNUIPO-CJIROOEOSA-N	COc1cc(/C=C/CO)ccc1O[C@H](CO)[C@@H](c1ccc(cc1)O)O
NPC114920	SQOJOAFXDQDRGF-GEBJGAAZSA-N	n.a.	n.a.	24883993	424.14	-4.117	0.336	1.089	10.0	3.0	148.82	1.0	6.0	InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9?,10+,11+,15+,17?,18?,19-,20-/m1/s1	SQOJOAFXDQDRGF-GEBJGAAZSA-N	C[C@@H]1C(=O)O[C@H]2C(C34[C@H]5CC(C(C)(C)C)C63[C@H](C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O)O)O
NPC114924	QSQLTHHMFHEFIY-UHFFFAOYSA-N	n.a.	n.a.	13584	354.35	-7.197	4.558	9.682	2.0	0.0	26.3	21.0	0.0	InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3	QSQLTHHMFHEFIY-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)OC
NPC114927	AHOFVTNVINYGSD-ZJOPKJPFSA-N	n.a.	CHEMBL3609590	n.a.	572.28	-5.832	4.395	5.633	7.0	0.0	88.13	10.0	5.0	InChI=1S/C35H40O7/c1-23-20-28(40-30(37)18-16-25-12-8-6-9-13-25)32(39-24(2)36)34(5)29(21-27-22-35(23,34)42-33(27,3)4)41-31(38)19-17-26-14-10-7-11-15-26/h6-19,23,27-29,32H,20-22H2,1-5H3/b18-16+,19-17+/t23-,27-,28+,29+,32+,34-,35+/m1/s1	AHOFVTNVINYGSD-ZJOPKJPFSA-N	C[C@@H]1C[C@@H]([C@@H]([C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)/C=C/c1ccccc1)OC(=O)C)OC(=O)/C=C/c1ccccc1
NPC114928	GHUUTEXYFBCKSM-RGVGNBCESA-N	n.a.	n.a.	n.a.	738.42	-3.522	2.458	2.869	13.0	7.0	196.99	5.0	8.0	InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1	GHUUTEXYFBCKSM-RGVGNBCESA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O2)OC1
NPC114942	UODGLRPIXDWIGM-AIQCNSNLSA-N	n.a.	n.a.	25232022	954.48	-4.482	2.591	2.848	19.0	6.0	253.12	13.0	8.0	InChI=1S/C48H74O19/c1-21-28(15-35(51)59-21)47(5)13-12-27-26(45(47)55)11-10-25-14-30(29(50)19-48(25,27)6)63-36-16-31(56-7)42(22(2)60-36)65-37-17-32(57-8)43(23(3)61-37)66-38-18-33(58-9)44(24(4)62-38)67-46-41(54)40(53)39(52)34(20-49)64-46/h10,15,21-24,26-27,29-34,36-44,46,49-50,52-54H,11-14,16-20H2,1-9H3/t21-,22-,23+,24-,26-,27+,29-,30-,31+,32+,33+,34-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47-,48+/m1/s1	UODGLRPIXDWIGM-AIQCNSNLSA-N	C[C@@H]1C(=CC(=O)O1)[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@H]([C@@H](C[C@]23C)O)O[C@H]2C[C@@H]([C@@H]([C@@H](C)O2)O[C@H]2C[C@@H]([C@@H]([C@H](C)O2)O[C@H]2C[C@@H]([C@@H]([C@@H](C)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)OC)OC)OC)C1=O
NPC114973	JXTROYJRNXSSKW-MPDLKKQMSA-N	n.a.	n.a.	n.a.	478.15	-3.993	0.347	0.459	11.0	2.0	162.73	4.0	5.0	InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16+,17-,18+,21+,22-,23+/m1/s1	JXTROYJRNXSSKW-MPDLKKQMSA-N	CC1=C2C[C@@H]3[C@]45CO[C@@]([C@@H]5[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@H]4[C@@]2(C)C=C(C1=O)O)O)O)C(=O)OC
NPC114977	PLYQBXHVYUJNQB-IIPHORNXSA-N	n.a.	n.a.	5484740	373.05	-0.491	-1.12	-0.685	10.0	5.0	166.11	8.0	1.0	InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1	PLYQBXHVYUJNQB-IIPHORNXSA-N	C=CCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC114979	1-Epitatridin B	(3aS,4R,5E,9R,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one	CHEMBL191412	14191260	264.14	-2.417	1.101	0.799	4.0	2.0	66.76	0.0	2.0	InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1	KNEQPJSDSYNUHP-RFPYWGSLSA-N	C/C/1=C\[C@H]([C@@H]2C(=C)C(=O)O[C@H]2CC(=C)[C@@H](CC1)O)O
NPC11498	QWQBCZNSORFDRC-UHFFFAOYSA-N	n.a.	n.a.	15726909	351.15	-5.803	3.071	4.35	5.0	0.0	40.16	4.0	5.0	InChI=1S/C21H21NO4/c1-22(2)7-6-12-8-16(23-3)21-19-14(12)5-4-13-9-17-20(26-11-25-17)15(10-24-21)18(13)19/h4-5,8-9H,6-7,10-11H2,1-3H3	QWQBCZNSORFDRC-UHFFFAOYSA-N	CN(C)CCc1cc(c2c3c1ccc1cc4c(c(CO2)c31)OCO4)OC
NPC114992	AYXPYQRXGNDJFU-JDQINNIXSA-N	n.a.	n.a.	6432561	222.2	-3.674	3.867	4.207	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13?,15-/m0/s1	AYXPYQRXGNDJFU-JDQINNIXSA-N	C[C@H]1CCC2C1C1C(CC[C@]2(C)O)C1(C)C
NPC114995	XEVCYXAGQGYIRG-BHTHMWHKSA-N	n.a.	n.a.	44259274	580.14	-4.514	0.111	0.08	15.0	9.0	249.2	6.0	5.0	InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(37-8)41-24-18(33)15(7-27)39-26(24)40-23-19(34)16-13(31)5-10(28)6-14(16)38-22(23)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-21,24-33,35-36H,7H2,1H3/t8?,15-,17-,18?,20?,21-,24-,25-,26-/m0/s1	XEVCYXAGQGYIRG-BHTHMWHKSA-N	CC1[C@@H](C([C@@H]([C@@H](O1)O[C@H]1C([C@H](CO)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O)O
NPC115	BQJUODDGBIJUDP-UHFFFAOYSA-N	n.a.	n.a.	71439574	272.07	-3.372	2.567	2.785	5.0	1.0	68.9	2.0	3.0	InChI=1S/C15H12O5/c1-18-11-7-10-12(14(17)15(11)19-2)13(16)8-5-3-4-6-9(8)20-10/h3-7,17H,1-2H3	BQJUODDGBIJUDP-UHFFFAOYSA-N	COc1cc2c(c(=O)c3ccccc3o2)c(c1OC)O
NPC115003	WHBCVTVKNXFICH-JGVFFNPUSA-N	n.a.	n.a.	101418259	318.11	-3.661	2.412	3.242	6.0	3.0	88.38	2.0	3.0	InChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)17(20)13-10(21-3)6-11(22-4)16(19)14(13)15(9)18/h6-8,19H,5H2,1-4H3/t7-,8+/m0/s1	WHBCVTVKNXFICH-JGVFFNPUSA-N	C[C@H]1CC2=C([C@@H](C)O1)C(=O)c1c(cc(c(c1C2=O)O)OC)OC
NPC115005	FYTOTHFWELWOCG-MRKHJIBXSA-N	n.a.	n.a.	44257704	594.16	-3.138	-0.279	-0.398	15.0	10.0	260.2	6.0	5.0	InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15?,16?,19-,20-,21+,22+,23?,25+,26?,27+/m1/s1	FYTOTHFWELWOCG-MRKHJIBXSA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(c2o1)[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)O)O
NPC115011	QPCUKMJMYZFGRX-GFCCVEGCSA-N	n.a.	n.a.	n.a.	328.09	-5.284	2.951	2.791	6.0	0.0	63.22	3.0	4.0	InChI=1S/C18H16O6/c1-20-15-6-11-14(7-16(15)21-2)22-8-12(18(11)19)10-3-4-13-17(5-10)24-9-23-13/h3-7,12H,8-9H2,1-2H3/t12-/m1/s1	QPCUKMJMYZFGRX-GFCCVEGCSA-N	COc1cc2c(cc1OC)OC[C@H](c1ccc3c(c1)OCO3)C2=O
NPC115022	3,5-Dihydroxy-4'-Methoxystilbene-3Beta-D-Glucopyranoside	(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL113536	5316606	404.15	-3.509	1.954	1.393	8.0	5.0	128.84	6.0	3.0	InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1	MFMQRDLLSRLUJY-DXKBKAGUSA-N	COc1ccc(/C=C/c2cc(cc(c2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)cc1
NPC115023	Stigmasta-4,22-Dien-3-One	(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one	CHEMBL3138641	6442194	410.35	-6.376	6.326	7.477	1.0	0.0	17.07	5.0	4.0	InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1	MKGZDUKUQPPHFM-LPJPOILFSA-N	CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
NPC115049	Pyrrolnitrin	3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole	CHEMBL97972	13916	255.98	-3.696	3.1	3.505	4.0	1.0	58.93	2.0	2.0	InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H	QJBZDBLBQWFTPZ-UHFFFAOYSA-N	c1cc(c2c[nH]cc2Cl)c(c(c1)Cl)N(=O)=O
NPC115059	BHDJFTZFEZMCON-DQRAZIAOSA-N	n.a.	n.a.	n.a.	170.13	-2.558	2.665	3.291	2.0	1.0	37.3	1.0	1.0	InChI=1S/C21H25N3O3/c1-23-17(11-14-5-8-16(26-3)9-6-14)18(24(2)21(23)22)12-15-7-10-20(27-4)19(25)13-15/h5-10,13,22,25H,11-12H2,1-4H3/b22-21-	BHDJFTZFEZMCON-DQRAZIAOSA-N	Cn1c(Cc2ccc(cc2)OC)c(Cc2ccc(c(c2)O)OC)n(C)/c/1=N
NPC115061	KEMQGTRYUADPNZ-SJPDSGJFSA-N	n.a.	n.a.	11161537	269.27	-5.591	3.337	7.154	2.0	1.0	37.3	15.0	0.0	InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/i17-1	KEMQGTRYUADPNZ-SJPDSGJFSA-N	CCCCCCCCCCCCCCCC[11C](=O)O
NPC115062	MNNVIONVHRRQPF-ALBYCIQPSA-N	n.a.	n.a.	102402040	644.3	-2.9	3.098	7.2	9.0	3.0	139.59	9.0	7.0	InChI=1S/C38H44O9/c1-20(2)9-8-14-36(7)15-13-24-29(40)28-30(41)26-17-23-18-27-35(5,6)47-37(33(23)42,16-12-22(19-39)34(43)44)38(26,27)46-32(28)25(31(24)45-36)11-10-21(3)4/h9-10,12-13,15,17,23,27,39-40H,8,11,14,16,18-19H2,1-7H3,(H,43,44)/b22-12-/t23-,27+,36-,37+,38-/m1/s1	MNNVIONVHRRQPF-ALBYCIQPSA-N	CC(=CCC[C@]1(C)C=Cc2c(c3C(=O)C4=C[C@@H]5C[C@H]6C(C)(C)O[C@@](C/C=C(/CO)\C(=O)O)(C5=O)[C@@]46Oc3c(CC=C(C)C)c2O1)O)C
NPC115067	VSEGGASILQCUMU-NEHWFWQVSA-N	n.a.	n.a.	11072585	715.26	-3.674	2.525	4.296	13.0	1.0	173.85	13.0	6.0	InChI=1S/C39H41NO12/c1-22(41)47-29-31(51-35(45)26-18-13-19-40-21-26)37(5)30(50-34(44)25-16-11-8-12-17-25)28(49-33(43)24-14-9-7-10-15-24)27-20-39(37,52-36(27,3)4)38(6,46)32(29)48-23(2)42/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28-,29-,30-,31-,32-,37+,38-,39+/m0/s1	VSEGGASILQCUMU-NEHWFWQVSA-N	CC(=O)O[C@H]1[C@@H]([C@@]2(C)[C@H]([C@H]([C@@H]3C[C@@]2([C@](C)([C@H]1OC(=O)C)O)OC3(C)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1cccnc1
NPC115070	XLHWNLUVIQKZKV-BRLQAUDHSA-N	n.a.	n.a.	n.a.	411.23	-2.678	1.193	1.002	8.0	5.0	139.62	12.0	3.0	InChI=1S/C21H33NO7/c23-11-9-7-5-3-1-2-4-6-8-10-14(24)22-13-12-21(28)19(27)15(16(13)25)17(26)18-20(21)29-18/h8,10,13,15-18,20,23,25-26,28H,1-7,9,11-12H2,(H,22,24)/t13-,15-,16+,17+,18-,20-,21+/m0/s1	XLHWNLUVIQKZKV-BRLQAUDHSA-N	C(CCCC=CC(=N[C@H]1C[C@]2(C(=O)[C@@H]([C@@H]1O)[C@H]([C@H]1[C@@H]2O1)O)O)O)CCCCCO
NPC11508	JBGYSAVRIDZNKA-RQTVOIONSA-N	n.a.	n.a.	44144329	800.49	-3.682	2.435	2.479	14.0	9.0	228.22	7.0	7.0	InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20?,21+,22-,23+,24?,25-,26-,27?,28-,29+,30+,31-,32+,33+,34?,35-,36+,39+,40+,41+,42-/m0/s1	JBGYSAVRIDZNKA-RQTVOIONSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1C[C@]2(C)C(C[C@H](C3C(CC[C@@]23C)[C@]2(C)CC[C@@H](C(C)(C)O)O2)O)[C@@]2(C)CC[C@@H](C(C)(C)C12)O)O)O)O)O)O
NPC115087	JEBIMSVVDVTZIY-AVQMFFATSA-N	n.a.	n.a.	14543488	250.23	-4.412	4.455	5.329	1.0	0.0	17.07	13.0	0.0	InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6+,10-9+	JEBIMSVVDVTZIY-AVQMFFATSA-N	CCCCC/C=C/C/C=C/CCCCCCC=O
NPC115091	JCMPRFCVZKOFIT-QGZVFWFLSA-N	n.a.	n.a.	6857341	330.07	-4.034	1.292	2.709	7.0	1.0	99.13	3.0	3.0	InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1	JCMPRFCVZKOFIT-QGZVFWFLSA-N	Cc1cc(c2c(c1)O[C@@]1(C(=CC(=O)C=C1OC)C(=O)OC)C2=O)O
NPC115094	BHGYUIZFHKUJAB-GJEPIYPISA-N	n.a.	n.a.	n.a.	638.6	-8.345	8.573	13.437	2.0	0.0	26.3	21.0	4.0	InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35+,37-,38+,39+,40+,41-,43-,44+/m0/s1	BHGYUIZFHKUJAB-GJEPIYPISA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@H]23)C1
NPC115096	JRIBPWOXWIRQOQ-UHFFFAOYSA-N	n.a.	n.a.	53399217	328.13	-4.038	2.963	3.665	5.0	0.0	65.74	4.0	3.0	InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3	JRIBPWOXWIRQOQ-UHFFFAOYSA-N	CC=C(C)C(=O)OC(C)(C)C1Cc2c(ccc3ccc(=O)oc23)O1
NPC115097	GXAVBFNRWXCOPY-UHFFFAOYSA-N	n.a.	n.a.	96038	170.06	-0.496	1.316	0.475	4.0	2.0	58.92	2.0	1.0	InChI=1S/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4,9-10H,1-2H3	GXAVBFNRWXCOPY-UHFFFAOYSA-N	COc1cc(cc(c1O)OC)O
NPC115119	JKKWXFYURXPBFN-LGMAGDAQSA-N	n.a.	n.a.	n.a.	504.32	-4.872	4.935	7.438	4.0	2.0	58.92	9.0	4.0	InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29+,32-,33-/m1/s1	JKKWXFYURXPBFN-LGMAGDAQSA-N	C=CCc1ccc(cc1)Oc1cc(CC=C)cc(c1O)O[C@]1(C)CCC[C@]2(C)CC[C@H](C[C@H]12)C(C)(C)O
NPC115123	Chinensinaphthol Methyl Ether	9-(3,4-dimethoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	CHEMBL510411	5315828	394.11	-5.879	3.18	3.913	7.0	0.0	72.45	4.0	5.0	InChI=1S/C22H18O7/c1-24-15-5-4-11(6-16(15)25-2)19-12-7-17-18(29-10-28-17)8-13(12)21(26-3)14-9-27-22(23)20(14)19/h4-8H,9-10H2,1-3H3	SFPLCCUNXOBTQY-UHFFFAOYSA-N	COc1ccc(cc1OC)c1c2cc3c(cc2c(c2COC(=O)c12)OC)OCO3
NPC115141	IUNFURJUEQTGOL-SJORKVTESA-N	n.a.	n.a.	n.a.	318.15	-3.714	2.282	2.49	5.0	1.0	72.83	6.0	2.0	InChI=1S/C18H22O5/c1-10(2)16-17(23-15(20)9-18(4,5)21)13-8-12(11(3)19)6-7-14(13)22-16/h6-8,16-17,21H,1,9H2,2-5H3/t16-,17+/m1/s1	IUNFURJUEQTGOL-SJORKVTESA-N	C=C(C)[C@@H]1[C@H](c2cc(ccc2O1)C(=O)C)OC(=O)CC(C)(C)O
NPC115155	KXDQPKMJSMCBEY-VOFJYVFSSA-M	n.a.	n.a.	23675050	1198.51	-2.79	0.069	-0.112	27.0	12.0	404.73	14.0	10.0	InChI=1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5;/h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-;/m1./s1	KXDQPKMJSMCBEY-VOFJYVFSSA-M	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]1CC[C@]2(C)C3=C[C@@H]([C@@]45C(=O)O[C@@](C)([C@@H]6CCC(C)(C)O6)[C@]5(CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C)O)O)OS(=O)(=O)[O-])O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC)O)O.[Na+]
NPC115159	(Z)-1-(2,4-Dihydroxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One	(Z)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL1395334	6603886	256.07	-3.086	2.858	2.921	4.0	3.0	77.76	3.0	2.0	InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3-	DXDRHHKMWQZJHT-BAQGIRSFSA-N	c1cc(ccc1/C=C\C(=O)c1ccc(cc1O)O)O
NPC11516	OYVIFQCKJVUHRE-PCYQIRQTSA-N	n.a.	n.a.	21628397	454.27	-4.423	4.149	5.285	5.0	1.0	72.83	3.0	5.0	InChI=1S/C28H38O5/c1-17(29)32-19-7-8-20-18(15-19)16-23-26(3)13-9-22-25(2,11-6-12-27(22,4)24(30)31)21(26)10-14-28(23,5)33-20/h7-8,15,21-23H,6,9-14,16H2,1-5H3,(H,30,31)/t21-,22-,23+,25-,26-,27+,28+/m1/s1	OYVIFQCKJVUHRE-PCYQIRQTSA-N	CC(=O)Oc1ccc2c(c1)C[C@H]1[C@]3(C)CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@H]3CC[C@]1(C)O2
NPC115160	KLQXMRBGMLHBBQ-SHXUUDSFSA-N	n.a.	n.a.	102309024	851.48	-4.67	3.732	4.688	13.0	4.0	198.48	15.0	6.0	InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21+,24+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35+,36-/m0/s1	KLQXMRBGMLHBBQ-SHXUUDSFSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)OC)O[C@H](CO[C@@H]2[C@H]([C@@H]([C@@H](CO2)O)O)O)[C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)O)O
NPC115162	PYRYQDQZMLGNFX-UNZXRYGNSA-N	n.a.	n.a.	21669007	970.51	-3.647	2.98	2.942	19.0	10.0	301.05	11.0	8.0	InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-36(59)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-38(34(57)33(56)37(66-42)39(60)62-8)67-40-35(58)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,50-59H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34-,35+,36+,37-,38+,40-,41-,42+,46-,47+,48+,49-/m0/s1	PYRYQDQZMLGNFX-UNZXRYGNSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O3)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC115163	LLPWNQMSUYAGQI-IOGAVWHUSA-N	n.a.	n.a.	90658963	932.53	-2.772	2.728	2.359	18.0	12.0	298.14	12.0	7.0	InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42+,44+,45+,46+,47-/m0/s1	LLPWNQMSUYAGQI-IOGAVWHUSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC115165	AULWDENWMBJIIQ-KHXIKGBRSA-N	n.a.	CHEMBL510031	44559009	1050.52	-2.599	0.912	-0.533	23.0	13.0	355.29	11.0	10.0	InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1	AULWDENWMBJIIQ-KHXIKGBRSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC115168	VNOAOFGIURPXMV-HHAVJRIZSA-N	n.a.	n.a.	101317829	278.12	-1.55	0.883	0.907	5.0	1.0	84.58	7.0	1.0	InChI=1S/C15H18O5/c1-9(16)4-6-12(18)8-14-13(7-5-10(2)17)11(3)15(19)20-14/h4,6,13-14H,3,5,7-8H2,1-2H3/b6-4+/t13-,14-/m0/s1	VNOAOFGIURPXMV-HHAVJRIZSA-N	CC(=O)/C=C/C(=O)C[C@H]1[C@@H](CCC(=O)C)C(=C)C(=O)O1
NPC115170	UIDGLYUNOUKLBM-IDQQZYJHSA-N	n.a.	n.a.	5491808	624.17	-3.008	-0.139	0.308	16.0	9.0	258.43	7.0	5.0	InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28?/m0/s1	UIDGLYUNOUKLBM-IDQQZYJHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)OC)O)O)O)O)O)O)O1)O)O)O
NPC115179	YXTOBXGODMEKLL-GQSXVQPESA-N	n.a.	CHEMBL442990	11313572	332.2	-3.849	2.602	2.946	4.0	1.0	59.06	2.0	3.0	InChI=1S/C20H28O4/c1-13-7-8-17-20(4,24-17)11-9-14-15(6-5-10-19(2,3)22)18(21)23-12-16(13)14/h5-6,10,14,16-17,22H,1,7-9,11-12H2,2-4H3/b10-5+,15-6+/t14-,16+,17+,20+/m1/s1	YXTOBXGODMEKLL-GQSXVQPESA-N	C=C1CC[C@H]2[C@](C)(CC[C@@H]3/C(=C\C=C\C(C)(C)O)/C(=O)OC[C@@H]13)O2
NPC115186	YPSAOPXJHSESSR-AGBQGJAZSA-N	n.a.	n.a.	73527	699.42	-2.918	4.987	4.808	13.0	6.0	195.52	12.0	2.0	InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1	YPSAOPXJHSESSR-AGBQGJAZSA-N	CCN1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]5C[C@@H]6CC[C@@]([C@H]5C(=O)O6)([C@@H]([C@H]([C@H]23)O)C14)O)OC
NPC115188	(8E,11E)-Anacardic Acid	2-hydroxy-6-[(8E,11E)-pentadeca-8,11-dienyl]benzoic acid	CHEMBL465536	9833719	344.24	-2.993	4.925	6.699	3.0	2.0	57.53	13.0	1.0	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/b5-4+,8-7+	KAOMOVYHGLSFHQ-AOSYACOCSA-N	CCC/C=C/C/C=C/CCCCCCCc1cccc(c1C(=O)O)O
NPC115196	VNJPNCNTXDKLLQ-UHFFFAOYSA-N	n.a.	n.a.	6420392	250.16	-5.734	4.015	4.417	3.0	0.0	35.53	11.0	0.0	InChI=1S/C12H26O3S/c1-4-5-6-7-8-9-10-11-14-16(13)15-12(2)3/h12H,4-11H2,1-3H3	VNJPNCNTXDKLLQ-UHFFFAOYSA-N	CCCCCCCCCOS(=O)OC(C)C
NPC11520	YBLZTLDYFAHJHH-UXOAXIEHSA-N	n.a.	n.a.	10955627	238.19	-2.975	2.907	3.503	2.0	1.0	29.46	1.0	3.0	InChI=1S/C15H26O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h11-12,16H,4-10H2,1-3H3/t11-,12-,14+,15+/m1/s1	YBLZTLDYFAHJHH-UXOAXIEHSA-N	CC1(C)[C@@H]2CC[C@]3(C)CCC[C@H](CO)[C@]3(C2)O1
NPC115203	Boehmenan	3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL3589242	5274624	712.25	-4.107	4.012	6.026	12.0	3.0	159.44	17.0	5.0	InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1	OVFZHMPISOASDF-CIQYAKOOSA-N	COc1cc(ccc1O)/C=C/C(=O)OCCCc1cc2[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)[C@H](c3ccc(c(c3)OC)O)Oc2c(c1)OC
NPC115205	IYMDTUUDLAHXGD-HADMNRPSSA-N	n.a.	n.a.	51040902	958.51	-3.142	1.35	2.006	19.0	12.0	315.21	10.0	8.0	InChI=1S/C48H78O19/c1-21-29(53)32(56)35(59)39(62-21)65-37-34(58)31(55)26(19-50)64-41(37)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(52)38(66-40-36(60)33(57)30(54)25(18-49)63-40)45(5,20-51)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1	IYMDTUUDLAHXGD-HADMNRPSSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O
NPC115207	(-)-Pinoresinol	4-[(3R,3aR,6R,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol	CHEMBL460862	12309637	358.14	-4.024	2.62	2.08	6.0	2.0	77.38	4.0	4.0	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m0/s1	HGXBRUKMWQGOIE-FEBSWUBLSA-N	COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)O
NPC115212	SOUHOZAOAMAEFT-WOVTZIKDSA-N	n.a.	n.a.	10043003	342.15	-4.423	2.088	2.752	5.0	0.0	69.67	3.0	3.0	InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,14,16-18H,5,8H2,1-4H3/b9-6+/t14-,16+,17-,18+/m1/s1	SOUHOZAOAMAEFT-WOVTZIKDSA-N	C/C=C(\C)/C(=O)O[C@@H]1CC(=C2C(=O)C=C(C)[C@@H]2[C@H]2[C@@H]1C(=C)C(=O)O2)C
NPC115216	ABVCUBUIXWJYSE-GQUPQBGVSA-O	n.a.	n.a.	443648	433.11	-3.477	1.258	1.054	10.0	7.0	171.37	4.0	4.0	InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1	ABVCUBUIXWJYSE-GQUPQBGVSA-O	c1cc(ccc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC115218	SIBCECUUMHIAAM-OAHLLOKOSA-N	n.a.	n.a.	442351	204.19	-5.835	4.392	5.764	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1	SIBCECUUMHIAAM-OAHLLOKOSA-N	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C
NPC115223	FSRZGYRCMPZNJF-PFNKYVCDSA-N	n.a.	n.a.	42608160	204.19	-5.098	4.673	4.589	0.0	0.0	0.0	1.0	3.0	InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15?/m1/s1	FSRZGYRCMPZNJF-PFNKYVCDSA-N	CC(C)[C@@H]1CC[C@@H](C)C23CCC(=C)[C@@H]2[C@@H]13
NPC115232	Murrayaquinone A	3-methyl-9H-carbazole-1,4-dione	CHEMBL396171	127481	211.06	-3.264	2.233	3.154	3.0	2.0	52.82	0.0	3.0	InChI=1S/C13H9NO2/c1-7-6-10(15)12-11(13(7)16)8-4-2-3-5-9(8)14-12/h2-6,14H,1H3	XJTABSPWPMYLQX-UHFFFAOYSA-N	CC1=CC(=O)c2c(c3ccccc3[nH]2)C1=O
NPC115245	HMPIRSTVLSNKFC-UHFFFAOYSA-N	n.a.	n.a.	n.a.	362.06	-3.866	1.837	2.048	9.0	5.0	149.82	3.0	3.0	InChI=1S/C17H14O9/c1-24-15-8(19)3-6(4-9(15)20)14-13(23)12(22)11-7(18)5-10(21)16(25-2)17(11)26-14/h3-5,18-21,23H,1-2H3	HMPIRSTVLSNKFC-UHFFFAOYSA-N	COc1c(cc(cc1O)c1c(c(=O)c2c(cc(c(c2o1)OC)O)O)O)O
NPC115247	FNUQJWPIADDMRS-UHFFFAOYSA-N	n.a.	n.a.	545627	198.23	-6.734	5.601	6.693	0.0	0.0	0.0	9.0	0.0	InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3	FNUQJWPIADDMRS-UHFFFAOYSA-N	CCCCCCC(C)CC(C)CCC
NPC115255	LKDRXBCSQODPBY-OEXCPVAWSA-N	n.a.	n.a.	439312	180.06	-0.08	-1.884	-2.024	6.0	5.0	110.38	1.0	1.0	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1	LKDRXBCSQODPBY-OEXCPVAWSA-N	C1[C@H]([C@@H]([C@@H](C(CO)(O)O1)O)O)O
NPC115275	NFDTXVLEKTXJLR-AHIAIQFDSA-N	n.a.	n.a.	n.a.	550.26	-4.535	2.674	3.435	8.0	1.0	116.2	2.0	7.0	InChI=1S/C32H38O8/c1-13-7-8-18-26(22-14(2)9-19(34)21(13)22)40-29(36)32(18)11-17-10-30(32,5)25-24(17)31(6,37)12-20(38-16(4)33)23-15(3)28(35)39-27(23)25/h9,15,17-18,20,22-23,26-27,37H,7-8,10-12H2,1-6H3/t15-,17-,18+,20-,22-,23+,26-,27-,30-,31+,32-/m0/s1	NFDTXVLEKTXJLR-AHIAIQFDSA-N	CC1=C2C(=O)C=C(C)[C@@H]2[C@@H]2[C@@H](CC1)[C@@]1(C[C@@H]3C[C@@]1(C)C1=C3[C@@](C)(C[C@@H]([C@H]3[C@H](C)C(=O)O[C@H]13)OC(=O)C)O)C(=O)O2
NPC115281	Beta-Peltatin A	(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	CHEMBL97543	92122	414.13	-3.862	2.552	2.616	8.0	1.0	92.68	4.0	5.0	InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1	HLBPOYVRLSXWJJ-PDSMFRHLSA-N	COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(c(c2C[C@H]2COC(=O)[C@H]12)O)OCO3
NPC115284	Fanchinin	n.a.	CHEMBL176045	73078	622.3	-6.087	4.073	6.244	8.0	0.0	61.86	4.0	8.0	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1	WVTKBKWTSCPRNU-KYJUHHDHSA-N	COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C
NPC115289	DBBLAWYMYVZKML-DUXPYHPUSA-N	n.a.	n.a.	16109839	356.05	-3.735	1.802	3.295	8.0	5.0	148.43	3.0	3.0	InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)15-7-14(23)17-13(22)6-11(20)9(18(17)26-15)2-4-16(24)25/h1-7,19-22H,(H,24,25)/b4-2+	DBBLAWYMYVZKML-DUXPYHPUSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(c(/C=C/C(=O)O)c2o1)O)O)O)O
NPC115295	NGHOLYJTSCBCGC-QXMHVHEDSA-N	n.a.	n.a.	15558051	238.1	-3.981	4.398	3.75	2.0	0.0	26.3	5.0	2.0	InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11-	NGHOLYJTSCBCGC-QXMHVHEDSA-N	c1ccc(cc1)/C=C\C(=O)OCc1ccccc1
NPC115301	RCJIQNYPBKOVOC-ONEGZZNKSA-N	n.a.	n.a.	6437472	166.14	-3.111	2.654	2.651	1.0	0.0	17.07	4.0	1.0	InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h3-4,10H,2,5-9H2,1H3/b4-3+	RCJIQNYPBKOVOC-ONEGZZNKSA-N	CC/C=C/CCC1CCCC1=O
NPC115311	CUBFRIYMPHETLI-JWZGKWLQSA-N	n.a.	n.a.	n.a.	326.27	-4.75	3.998	4.529	2.0	1.0	24.39	0.0	5.0	InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,12,14,17-20,23-24H,5-11,13H2,1-3H3/t14-,17+,18+,19+,20-,21-,22-/m0/s1	CUBFRIYMPHETLI-JWZGKWLQSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C=C(CC[C@]5(C)[C@@H]4CC[C@]23CN1)NC
NPC115321	KFCMFABBVSIHTB-UHFFFAOYSA-N	n.a.	n.a.	n.a.	418.09	-2.88	1.42	1.16	10.0	6.0	181.82	8.0	2.0	InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)	KFCMFABBVSIHTB-UHFFFAOYSA-N	c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc1ccc(c(c1CC(=O)O)O)O)O)O
NPC115324	Stemofuran D	2-(3-hydroxy-5-methoxy-2-methylphenyl)-1-benzofuran-4-ol	CHEMBL464901	641366	270.09	-3.97	3.35	4.138	4.0	2.0	62.83	2.0	3.0	InChI=1S/C16H14O4/c1-9-11(6-10(19-2)7-14(9)18)16-8-12-13(17)4-3-5-15(12)20-16/h3-8,17-18H,1-2H3	GUQBHRSHFCOITG-UHFFFAOYSA-N	COc1cc(O)c(c(c1)c1oc2c(c1)c(O)ccc2)C
NPC115328	CYIFGHJXUWZGSW-GRXCUHEDSA-N	n.a.	n.a.	441713	673.35	-4.099	2.219	2.323	12.0	1.0	131.45	13.0	7.0	InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1	CYIFGHJXUWZGSW-GRXCUHEDSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6OC(=O)c5ccc(c(c5)OC)OC)([C@@H]([C@@H]([C@H]23)OC)C14)OC(=O)C)OC)O)OC)COC
NPC115334	PEFNSGRTCBGNAN-OBJCFNGXSA-N	n.a.	n.a.	5488493	448.1	-3.795	0.147	1.146	11.0	7.0	190.28	4.0	4.0	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18+,19+,20-,21-/m1/s1	PEFNSGRTCBGNAN-OBJCFNGXSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC115335	Erybreadin B	n.a.	CHEMBL561967	45268827	390.18	-3.058	5.06	7.225	4.0	1.0	47.92	2.0	5.0	InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1	XDRMVDDOBVPELW-CYFREDJKSA-N	CC(=CCc1c(ccc2c1OC[C@H]1c3ccc4c(C=CC(C)(C)O4)c3O[C@@H]21)O)C
NPC115343	Pancratistatin	(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one	CHEMBL419335	441597	325.08	-0.831	-0.145	-0.657	9.0	6.0	148.71	0.0	4.0	InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1	VREZDOWOLGNDPW-ALTGWBOUSA-N	O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)N=C(c1c2cc2OCOc2c1O)O
NPC115349	SEHQMXOXGIZASS-KMNGBJDXSA-N	n.a.	CHEMBL229203	16756312	530.29	-4.624	3.36	3.547	8.0	2.0	106.35	4.0	8.0	InChI=1S/C30H42O8/c1-16-25(32)20(33-4)13-24(35-16)36-19-6-8-26(2)17(11-19)5-10-28-21(26)7-9-27(3)29(28,38-28)14-22-30(27,37-22)18-12-23(31)34-15-18/h12,16-17,19-22,24-25,32H,5-11,13-15H2,1-4H3/t16-,17-,19+,20-,21-,22-,24+,25+,26+,27+,28+,29-,30-/m1/s1	SEHQMXOXGIZASS-KMNGBJDXSA-N	CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)C[C@@H]2[C@]3(O2)C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
NPC115352	Artanomalide B	n.a.	CHEMBL1087258	44627810	314.09	-3.213	1.166	1.503	5.0	2.0	79.29	0.0	4.0	InChI=1S/C15H19ClO5/c1-6-7-4-5-13(2,18)15-9(8(7)20-12(6)17)14(3,19)10(16)11(15)21-15/h7-11,18-19H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11-,13-,14+,15+/m0/s1	LSJACVRYYGZXIP-CJGKHJOQSA-N	O=C1O[C@H]2[C@H](C1=C)CC[C@]([C@]13[C@@H]2[C@@](C)(O)[C@H]([C@@H]3O1)Cl)(C)O
NPC11536	MXPVONABFFZUDO-PIDGNOCJSA-N	n.a.	n.a.	n.a.	1090.11	-2.71	1.504	2.514	30.0	17.0	510.94	12.0	8.0	InChI=1S/C48H34O30/c49-18-1-12(2-19(50)31(18)58)42(66)73-27-8-15(7-24(55)34(27)61)44(68)75-39-28-11-72-46(70)16-9-25(56)35(62)37(64)29(16)30-17(10-26(57)36(63)38(30)65)47(71)76-40(39)41(77-43(67)13-3-20(51)32(59)21(52)4-13)48(74-28)78-45(69)14-5-22(53)33(60)23(54)6-14/h1-10,28,39-41,48-65H,11H2/t28-,39-,40+,41-,48+/m1/s1	MXPVONABFFZUDO-PIDGNOCJSA-N	c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O
NPC115361	LRFCSDYUPSIBOI-CXFQNELISA-N	n.a.	n.a.	n.a.	218.17	-4.79	2.922	3.893	1.0	1.0	20.23	2.0	2.0	InChI=1S/C35H48O13/c1-18(2)15-24(38)43-17-34-28(45-21(6)37)23(44-20(5)36)16-33(9,42)35(34)27(39)25(32(7,8)48-35)26(46-30(40)19(3)4)29(34)47-31(41)22-13-11-10-12-14-22/h10-14,18-19,23,25-29,39,42H,15-17H2,1-9H3/t23-,25+,26-,27+,28-,29+,33-,34-,35-/m0/s1	LRFCSDYUPSIBOI-CXFQNELISA-N	CC(C)CC(=O)OC[C@]12[C@H]([C@H](C[C@@](C)([C@]32[C@@H]([C@@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)C(C)C)C(C)(C)O3)O)O)OC(=O)C)OC(=O)C
NPC115362	BGCOBBAEYCPRSW-GFCCVEGCSA-N	n.a.	n.a.	101132831	313.13	-5.245	3.81	4.678	5.0	0.0	53.72	5.0	3.0	InChI=1S/C17H21NO5/c1-17(2)12(19)8-10-14(21-4)9-6-7-11(20-3)15(22-5)13(9)18-16(10)23-17/h6-7,12,19H,8H2,1-5H3/t12-/m1/s1	BGCOBBAEYCPRSW-GFCCVEGCSA-N	CC1(C)[C@@H](Cc2c(c3ccc(c(c3nc2O1)OC)OC)OC)O
NPC115370	JGZKIGWXPPFMRG-CGJCNEAHSA-N	n.a.	n.a.	101804033	396.2	-3.773	3.426	3.926	6.0	1.0	63.79	6.0	4.0	InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19+/m0/s1	JGZKIGWXPPFMRG-CGJCNEAHSA-N	C=C[C@H]1CN2CCc3c4c(cccc4OC)[nH]c3[C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC115373	YWINIKYRUNUZAA-UHFFFAOYSA-N	n.a.	n.a.	53234293	340.13	-3.715	3.783	5.288	5.0	2.0	72.06	2.0	4.0	InChI=1S/C20H20O5/c1-20(2)7-6-13-18(25-20)10-17-14(19(13)23-3)9-16(24-17)12-5-4-11(21)8-15(12)22/h4-5,8-10,21-22H,6-7H2,1-3H3	YWINIKYRUNUZAA-UHFFFAOYSA-N	CC1(C)CCc2c(cc3c(cc(c4ccc(cc4O)O)o3)c2OC)O1
NPC115376	NVKNRXOMCYTFJF-MFGUGJPBSA-N	n.a.	n.a.	148037	564.15	-2.092	-0.234	0.605	14.0	9.0	236.06	6.0	5.0	InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26+/m1/s1	NVKNRXOMCYTFJF-MFGUGJPBSA-N	c1ccc2c(c1)C(=O)c1cc(c(CO)c(c1C2=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC115382	TVCSLGBWHLPONF-UHFFFAOYSA-N	n.a.	n.a.	120266	284.08	-3.036	0.909	0.671	6.0	2.0	92.54	3.0	3.0	InChI=1S/C15H12N2O4/c1-21-11-6-5-8(7-18)12-14(11)17-13-9(15(19)20)3-2-4-10(13)16-12/h2-6,18H,7H2,1H3,(H,19,20)	TVCSLGBWHLPONF-UHFFFAOYSA-N	COc1ccc(CO)c2c1nc1c(cccc1n2)C(=O)O
NPC115383	MWYYRAMJPYBQNL-XZLDQRQTSA-N	n.a.	n.a.	n.a.	170.13	-1.502	2.003	1.391	2.0	2.0	40.46	4.0	0.0	InChI=1S/C10H18O2/c1-5-10(3,4)9(12)6-8(2)7-11/h5-6,9,11-12H,1,7H2,2-4H3/b8-6-/t9-/m0/s1	MWYYRAMJPYBQNL-XZLDQRQTSA-N	C=CC(C)(C)[C@H](/C=C(/C)\CO)O
NPC115385	(-)-Isoshyobunone	(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one	CHEMBL1814554	5318673	220.18	-4.533	4.03	3.914	1.0	0.0	17.07	2.0	1.0	InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1	YMIHAYABXZORPU-SWLSCSKDSA-N	C=C[C@]1(C)CC[C@@H](C(C)C)C(=O)C1=C(C)C
NPC115388	HIGJBMFZAPBLEG-OAHLLOKOSA-N	n.a.	n.a.	15409431	204.19	-5.313	4.263	6.053	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-12-7-8-13-6-5-10-14(2,3)15(13,4)11-9-12/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1	HIGJBMFZAPBLEG-OAHLLOKOSA-N	CC1=CC[C@]2(C)C(=CCCC2(C)C)CC1
NPC115389	BSHYJFKVJJHKEM-UNQPOONOSA-N	n.a.	n.a.	n.a.	429.32	-3.83	4.391	4.228	4.0	3.0	63.93	0.0	6.0	InChI=1S/C27H43NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h4-5,14-26,29-31H,6-13H2,1-3H3/p+1/t14-,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+,25-,26+,27+/m0/s1	BSHYJFKVJJHKEM-UNQPOONOSA-N	C[C@H]1C=C[C@H]2[C@@H](C)[C@@H]3[C@@H](C[NH+]2C1)[C@@H]1C[C@H]2[C@@H](C[C@H]([C@H]4C[C@H](CC[C@]24C)O)O)[C@@H]1C[C@@H]3O
NPC115394	BDZHFCAKQIOKHS-LPOBFPNRSA-N	n.a.	n.a.	n.a.	398.19	-3.551	1.212	1.471	8.0	3.0	125.82	4.0	4.0	InChI=1S/C20H30O8/c1-9(2)6-13(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)15-14(11)10(3)16(22)27-15/h9-12,14-15,23-25H,6-8H2,1-5H3/t10-,11-,12-,14+,15-,17-,18+,19+,20+/m0/s1	BDZHFCAKQIOKHS-LPOBFPNRSA-N	CC(C)CC(=O)O[C@H]1C[C@](C)([C@]23[C@H](C[C@@](C)([C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)O)O)O3)O
NPC11540	SWAMOIJQDQZLRX-UHFFFAOYSA-N	n.a.	n.a.	5315165	206.09	-2.994	1.707	2.816	3.0	1.0	54.37	5.0	1.0	InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)/p-1	SWAMOIJQDQZLRX-UHFFFAOYSA-N	CCCCC(=O)c1ccccc1C(=O)[O-]
NPC115400	OCNYGKNIVPVPPX-UHFFFAOYSA-N	n.a.	n.a.	92202	194.06	-1.27	1.979	1.957	4.0	2.0	66.76	3.0	1.0	InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3	OCNYGKNIVPVPPX-UHFFFAOYSA-N	COC(=O)C=Cc1ccc(c(c1)O)O
NPC115402	CYQFCXCEBYINGO-SJORKVTESA-N	n.a.	n.a.	12831993	314.22	-2.332	5.217	7.439	2.0	1.0	29.46	4.0	3.0	InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17+/m1/s1	CYQFCXCEBYINGO-SJORKVTESA-N	CCCCCc1cc(c2[C@@H]3C=C(C)CC[C@@H]3C(C)(C)Oc2c1)O
NPC115406	ZNFNVULJMPXOPE-UHFFFAOYSA-N	n.a.	n.a.	10523042	368.13	-5.043	3.693	3.76	6.0	1.0	70.29	6.0	4.0	InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3	ZNFNVULJMPXOPE-UHFFFAOYSA-N	COc1ccc(CC2=C(Cc3ccc4c(c3)OCO4)COC2=O)cc1OC
NPC11541	OWGJQNXIWMMDTH-ZDNVTZCJSA-N	n.a.	n.a.	12018179	339.22	-2.805	2.701	2.92	3.0	2.0	43.7	6.0	3.0	InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21+,22-	OWGJQNXIWMMDTH-ZDNVTZCJSA-N	CN1[C@@H](CCC[C@@H]1C[C@@H](c1ccccc1)O)C[C@H](c1ccccc1)O
NPC115430	DAFPNYIDCGNPKO-DREIUISMSA-N	n.a.	n.a.	72697950	529.3	-3.637	3.771	5.358	8.0	3.0	108.69	10.0	4.0	InChI=1S/C30H43NO7/c1-18(2)7-9-20-14-23(29(35)36-16-22-11-13-31-12-5-6-24(22)31)15-21(10-8-19(3)4)28(20)38-30-27(34)26(33)25(32)17-37-30/h7-8,14-15,22,24-27,30,32-34H,5-6,9-13,16-17H2,1-4H3/t22-,24-,25-,26-,27+,30-/m0/s1	DAFPNYIDCGNPKO-DREIUISMSA-N	CC(=CCc1cc(cc(CC=C(C)C)c1O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12)C
NPC115432	5-O-Methylglycryol	9-hydroxy-1,3-dimethoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one	CHEMBL522369	5319666	380.13	-5.342	3.756	5.571	6.0	1.0	82.04	4.0	4.0	InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3	ACDSUMGMZHXCRO-UHFFFAOYSA-N	COc1cc2oc(=O)c3c(c2c(c1CC=C(C)C)OC)oc1c3ccc(c1)O
NPC115435	ABHIZICAJIIGDO-UHFFFAOYSA-N	n.a.	n.a.	130233	268.15	-4.272	4.053	5.461	2.0	1.0	37.3	1.0	3.0	InChI=1S/C18H20O2/c1-11(19)14-9-12-6-7-16-13(15(12)10-17(14)20)5-4-8-18(16,2)3/h6-7,9-10,20H,4-5,8H2,1-3H3	ABHIZICAJIIGDO-UHFFFAOYSA-N	CC(=O)c1cc2ccc3c(CCCC3(C)C)c2cc1O
NPC115439	ZIRMNOUZKRFCMK-FSUXQQLDSA-N	n.a.	n.a.	6325708	389.22	-2.212	0.818	0.647	6.0	5.0	120.85	11.0	1.0	InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26?,27+,28+,29?,30?,31?,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,44?,45?,46?,47?,48?/m0/s1	ZIRMNOUZKRFCMK-FSUXQQLDSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)O)C1(C)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OC(=O)C)O)O)O
NPC115441	LVIDDMJSLAVTSZ-UHFFFAOYSA-N	n.a.	n.a.	518975	202.17	-5.877	4.589	5.38	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8,10-11H,5,7,9H2,1-4H3	LVIDDMJSLAVTSZ-UHFFFAOYSA-N	CC(C)c1ccc(C)c2CCC(C)Cc12
NPC115448	HOMYIYLRRDTKAA-HIMJKWBMSA-N	n.a.	n.a.	11104507	713.54	-2.459	4.841	7.38	10.0	7.0	168.94	33.0	1.0	InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1	HOMYIYLRRDTKAA-HIMJKWBMSA-N	CCCCCCCCC/C=C/CC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)N=C([C@@H](CCCCCCCCCCCCCC)O)O)O
NPC11546	UHDGRSJULUZYEF-STXKCDATSA-N	n.a.	n.a.	100913916	540.18	-2.532	-0.098	0.593	13.0	7.0	204.83	9.0	4.0	InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,10-11H2,1H3/b7-4-/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1	UHDGRSJULUZYEF-STXKCDATSA-N	COc1ccc(cc1)/C=C\C(=O)OC[C@]1([C@@H]2[C@@H](C=CO[C@H]2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@@H]([C@H]1O)O)O
NPC115466	Styraxlignolide D	(3S,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one	CHEMBL519055	11179934	520.19	-3.466	1.226	1.061	11.0	5.0	164.37	9.0	4.0	InChI=1S/C26H32O11/c1-33-19-9-14(3-5-17(19)28)8-16-15(12-35-25(16)32)7-13-4-6-18(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1	FWRZDNFXFFWBGP-ZQJJHTFWSA-N	COc1cc(ccc1O)C[C@H]1[C@H](Cc2ccc(c(c2)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)COC1=O
NPC115470	CWCIIDUCIPKOCX-QRRBEILSSA-N	n.a.	n.a.	n.a.	486.33	-3.761	3.55	4.407	5.0	3.0	94.83	2.0	5.0	InChI=1S/C30H46O5/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)33)20(32)15-18-19-16-26(3,24(34)35)11-13-30(19,17-31)14-12-28(18,29)5/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21-,22+,23-,26+,27+,28-,29-,30-/m1/s1	CWCIIDUCIPKOCX-QRRBEILSSA-N	CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@](C)(CC[C@@]5(CC[C@@]34C)CO)C(=O)O)[C@@]2(C)CC[C@@H]1O
NPC115499	DZJPPPIUXJAURL-IONNQARKSA-N	n.a.	n.a.	21631052	184.11	-2.004	1.176	1.127	3.0	1.0	54.37	0.0	1.0	InChI=1S/C10H16O3/c1-6-4-7(11)9(13)10(2,3)5-8(6)12/h4,7,9,11,13H,5H2,1-3H3/t7-,9+/m0/s1	DZJPPPIUXJAURL-IONNQARKSA-N	CC1=C[C@@H]([C@H](C(C)(C)CC1=O)O)O
NPC115504	GIEIXMYQQSMFJG-NKRPKMHOSA-N	n.a.	n.a.	n.a.	906.48	-3.571	1.285	1.759	19.0	11.0	296.37	13.0	6.0	InChI=1S/C44H74O19/c1-10-42(7,63-41-35(55)37(27(47)21(5)57-41)62-39-32(52)29(49)26(46)20(4)56-39)14-15-43(8)19(3)16-25(44(9)18(2)12-11-13-24(43)44)60-38-34(54)31(51)36(22(6)58-38)61-40-33(53)30(50)28(48)23(17-45)59-40/h10,12,19-41,45-55H,1,11,13-17H2,2-9H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+,44+/m0/s1	GIEIXMYQQSMFJG-NKRPKMHOSA-N	C=C[C@](C)(CC[C@]1(C)[C@@H](C)C[C@@H]([C@]2(C)C(=CCC[C@@H]12)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O
NPC115507	QVOZBDJFWDSZQW-WFASDCNBSA-N	n.a.	n.a.	3084154	261.14	-1.757	2.432	2.258	4.0	1.0	45.84	1.0	4.0	InChI=1S/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3/t12-,15-/m0/s1	QVOZBDJFWDSZQW-WFASDCNBSA-N	CO[C@H]1CC=C2CCN3CCC4=C(C(=O)OC4)[C@]23C1
NPC11551	20(29)-Ene-30-Norhederagenin-3-O-Beta-D-Glucuronopyranosyl-28-O-Beta-D-Glucopyranoside	(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	CHEMBL2043374	10819104	794.41	-3.246	1.109	1.7	15.0	9.0	253.13	8.0	7.0	InChI=1S/C41H62O15/c1-19-8-13-41(36(52)56-34-30(48)27(45)26(44)22(17-42)53-34)15-14-39(4)20(21(41)16-19)6-7-24-37(2)11-10-25(38(3,18-43)23(37)9-12-40(24,39)5)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h6,21-32,34-35,42-49H,1,7-18H2,2-5H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37-,38-,39+,40+,41-/m0/s1	XZLYKCFSWUWOSX-GUZNCPQZSA-N	OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC115526	XJZTWYOCNSSOKU-VQHVLOKHSA-N	n.a.	n.a.	9996159	321.08	-3.547	2.319	1.923	8.0	0.0	97.09	7.0	2.0	InChI=1S/C15H15NO7/c1-19-9(7-10(17)20-2)11-12(15(18)22-4)16-14-8(5-6-23-14)13(11)21-3/h5-7H,1-4H3/b9-7+	XJZTWYOCNSSOKU-VQHVLOKHSA-N	CO/C(=C/C(=O)OC)/c1c(C(=O)OC)nc2c(cco2)c1OC
NPC115537	WDKAHRJFGRACDV-BYCYOMRWSA-N	n.a.	n.a.	n.a.	414.28	-5.633	4.105	4.986	4.0	0.0	52.6	5.0	4.0	InChI=1S/C26H38O4/c1-16(2)14-21(27)30-22-17(3)18-8-9-20-24(4)11-7-12-25(5,23(28)29-6)19(24)10-13-26(20,22)15-18/h14,18-20,22H,3,7-13,15H2,1-2,4-6H3/t18-,19+,20+,22+,24-,25-,26-/m1/s1	WDKAHRJFGRACDV-BYCYOMRWSA-N	CC(=CC(=O)O[C@H]1C(=C)[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)([C@H]4CC[C@]13C2)C(=O)OC)C
NPC11554	(8R, 7's, 8's)-4,4'-Bis-(Hydroxy)-6,7'-Cyclolignan	(6R,7S,8S)-8-(4-hydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol	CHEMBL259174	44450583	268.15	-3.51	4.074	4.412	2.0	2.0	40.46	1.0	3.0	InChI=1S/C18H20O2/c1-11-9-14-5-8-16(20)10-17(14)18(12(11)2)13-3-6-15(19)7-4-13/h3-8,10-12,18-20H,9H2,1-2H3/t11-,12+,18+/m1/s1	SFHVHQMPRGEUDC-SOZUMNATSA-N	Oc1ccc(cc1)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc(O)cc2
NPC115554	NEMWYOKGHGSVSC-SECATLSXSA-N	n.a.	n.a.	21636310	415.35	-4.875	5.183	5.28	3.0	2.0	43.7	0.0	6.0	InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26+,27+/m0/s1	NEMWYOKGHGSVSC-SECATLSXSA-N	C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H]([C@H]4C[C@H](CC[C@]54C)O)O)[C@@H]3CN2C1
NPC115556	YGPRSGKVLATIHT-UQCMEYCASA-N	n.a.	n.a.	5281172	301.13	-1.589	1.148	1.13	5.0	1.0	51.16	1.0	5.0	InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16+,17-/m0/s1	YGPRSGKVLATIHT-UQCMEYCASA-N	CO[C@H]1C=C[C@]23c4cc5c(cc4CN(C[C@H]3O)[C@H]2C1)OCO5
NPC115557	FRNIMDDQCZHAFA-ARABLDOHSA-N	n.a.	n.a.	102032676	248.14	-2.915	1.122	1.644	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10?,12?,13+,15+/m0/s1	FRNIMDDQCZHAFA-ARABLDOHSA-N	C[C@H]1CC[C@H]([C@]2(C)CC3C(C=C12)C(=C)C(=O)O3)O
NPC115560	KLHULEAAWYWJOL-LBVXFGTMSA-N	n.a.	n.a.	n.a.	374.21	-3.919	2.654	2.831	5.0	2.0	79.9	2.0	4.0	InChI=1S/C22H30O5/c1-12-14-7-9-26-17(14)10-15-19(12)16(24)11-22(25)20(3,4)8-6-18(21(15,22)5)27-13(2)23/h7,9,15-16,18-19,24-25H,1,6,8,10-11H2,2-5H3/t15-,16-,18-,19-,21-,22+/m0/s1	KLHULEAAWYWJOL-LBVXFGTMSA-N	C=C1c2ccoc2C[C@H]2[C@H]1[C@H](C[C@]1(C(C)(C)CC[C@@H]([C@]21C)OC(=O)C)O)O
NPC115562	DMMLTRAQSJWUHT-OGTWGDGJSA-N	n.a.	n.a.	11169518	618.05	-3.627	1.479	0.588	12.0	10.0	200.64	9.0	5.0	InChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9-,12-,17-/m1/s1	DMMLTRAQSJWUHT-OGTWGDGJSA-N	C1[C@H](CNC(=O)c2cc(c[nH]2)Br)[C@@H](CNC(=O)c2cc(c[nH]2)Br)[C@H](c2c[nH]c(=N)[nH]2)c2c1[nH]c(=N)[nH]2
NPC115568	PUSAAHYGRLPDMQ-UHFFFAOYSA-N	n.a.	n.a.	322363	468.4	-6.622	5.512	7.72	2.0	0.0	26.3	2.0	5.0	InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2	PUSAAHYGRLPDMQ-UHFFFAOYSA-N	C(CN(=O)=O)C(=O)OCC1C(C(C(C(O1)OC(=O)CCN(=O)=O)O)O)O
NPC11558	BSZMATVWFZYBEG-XNOOYMFHSA-N	n.a.	n.a.	n.a.	322.17	-4.186	2.883	2.81	4.0	1.0	45.33	2.0	6.0	InChI=1S/C22H28N2O6/c1-4-14-12-24(19(25)11-15(14)16(13-29-2)20(26)30-3)10-9-22(28)17-7-5-6-8-18(17)23-21(22)27/h5-8,13-15,28H,4,9-12H2,1-3H3,(H,23,27)/b16-13-/t14-,15-,22-/m0/s1	BSZMATVWFZYBEG-XNOOYMFHSA-N	CC[C@H]1CN(CC[C@@]2(c3ccccc3N=C2O)O)C(=O)C[C@@H]1/C(=C/OC)/C(=O)OC
NPC115589	WBBLTYZSPRMLOP-AJJSVUCYSA-N	n.a.	n.a.	n.a.	602.36	-3.918	5.623	8.271	6.0	2.0	108.74	11.0	3.0	InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)18-19-37-22-28(15-13-24(3)4)36(8,9)38(35(37)44,20-17-25(5)6)34(43)31(33(37)42)32(41)27-14-16-29(39)30(40)21-27/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-18+/t28-,37-,38+/m0/s1	WBBLTYZSPRMLOP-AJJSVUCYSA-N	CC(=CCC/C(=C/C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)C2=O)/C)C
NPC115597	WTUJWAGXQOPSNS-WUMBSXJCSA-N	n.a.	n.a.	n.a.	380.18	-2.848	1.126	0.981	7.0	3.0	113.29	7.0	2.0	InChI=1S/C20H28O7/c1-10(9-21)18(24)27-17-13(11(2)19(25)26-5)6-7-20(4)15(23)8-14(22)12(3)16(17)20/h13-17,21-23H,1-3,6-9H2,4-5H3/t13-,14-,15+,16+,17-,20-/m0/s1	WTUJWAGXQOPSNS-WUMBSXJCSA-N	C=C(CO)C(=O)O[C@H]1[C@@H](CC[C@@]2(C)[C@@H](C[C@@H](C(=C)[C@H]12)O)O)C(=C)C(=O)OC
NPC115601	Sarmentosumin B	(2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL1835963	56600475	680.24	-3.843	3.771	7.476	8.0	6.0	147.68	9.0	7.0	InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-32-41(49)33(22-29-11-5-7-13-35(29)45)43-40(42(32)50)38(48)24-39(51-43)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1	JORUYFYWUGTBEB-KDXMTYKHSA-N	Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1cc(ccc1O)Cc1ccccc1O
NPC115614	XWMMEBCFHUKHEX-QGTGJCAVSA-N	n.a.	n.a.	n.a.	224.07	-3.083	1.72	1.78	5.0	0.0	61.83	5.0	1.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1	XWMMEBCFHUKHEX-QGTGJCAVSA-N	C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2[C@H]1C
NPC115624	4-Demethyl-Deoxypodophyllotoxin-4-O-Beta-D-Glucopyranoside	(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one	CHEMBL1778163	12311205	546.17	-3.441	1.212	0.861	12.0	4.0	162.6	6.0	6.0	InChI=1S/C27H30O12/c1-33-17-5-12(6-18(34-2)25(17)39-27-24(31)23(30)22(29)19(8-28)38-27)20-14-7-16-15(36-10-37-16)4-11(14)3-13-9-35-26(32)21(13)20/h4-7,13,19-24,27-31H,3,8-10H2,1-2H3/t13-,19+,20+,21-,22+,23-,24+,27-/m0/s1	QMXNRLBPHJPLKV-QNRBAVQLSA-N	COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)[C@@H]1c2cc3c(cc2C[C@H]2COC(=O)[C@H]12)OCO3
NPC115627	4-(2-Amino-1-Hydroxyethyl)Benzene-1,2-Diol	4-(2-amino-1-hydroxyethyl)benzene-1,2-diol	CHEMBL432	951	169.07	-1.471	-0.567	-1.141	4.0	5.0	86.71	2.0	1.0	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2	SFLSHLFXELFNJZ-UHFFFAOYSA-N	c1cc(c(cc1C(CN)O)O)O
NPC115632	NPFVOOAXDOBMCE-SNAWJCMRSA-N	n.a.	n.a.	5352557	142.1	-2.168	1.936	2.18	2.0	0.0	26.3	5.0	0.0	InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+	NPFVOOAXDOBMCE-SNAWJCMRSA-N	CC/C=C/CCOC(=O)C
NPC115638	LDNLPQJLCPARJX-UHFFFAOYSA-N	n.a.	n.a.	5319358	590.24	-8.287	3.78	6.876	8.0	0.0	70.98	3.0	9.0	InChI=1S/C36H34N2O6/c1-38-14-12-23-18-29(40-3)33-36-32(23)26(38)16-20-5-8-24(9-6-20)42-28-17-21(7-10-27(28)39-2)15-25-31-22(11-13-37-25)19-30(43-33)34(44-36)35(31)41-4/h5-10,17-19,26H,11-16H2,1-4H3	LDNLPQJLCPARJX-UHFFFAOYSA-N	CN1CCc2cc(c3c4c2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1=NCCc2cc(c(c(c12)OC)O4)O3)OC
NPC115641	DHCQMPACRKPGAX-UHFFFAOYSA-N	n.a.	n.a.	71573815	281.07	-5.351	2.73	3.544	5.0	3.0	78.79	1.0	4.0	InChI=1S/C16H11NO4/c1-21-12-6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15(12)19/h2-6,18-19H,1H3,(H,17,20)	DHCQMPACRKPGAX-UHFFFAOYSA-N	COc1cc2c3c(cc4ccc(cc4c3c1O)O)N=C2O
NPC11565	RCDOQWVYVWOCHW-NMLFPHOESA-N	n.a.	n.a.	n.a.	486.16	-3.427	0.801	1.044	11.0	2.0	135.07	5.0	6.0	InChI=1S/C24H26N2O9/c1-32-20(29)24(31)15-6-8-22(19(27)28)7-3-10-25-11-9-23(15,18(22)25)13-4-5-14-17(35-12-34-14)16(13)26(24)21(30)33-2/h3-5,7,15,18,31H,6,8-12H2,1-2H3,(H,27,28)/t15-,18-,22-,23-,24-/m1/s1	RCDOQWVYVWOCHW-NMLFPHOESA-N	COC(=O)[C@@]1([C@@H]2CC[C@@]3(C=CCN4CC[C@]2(c2ccc5c(c2N1C(=O)OC)OCO5)[C@@H]34)C(=O)O)O
NPC115656	Aesculioside B	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid	CHEMBL3357145	10606149	1088.54	-2.533	0.69	0.229	23.0	14.0	381.97	14.0	8.0	InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)53(21-57)24(16-48(42,3)4)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)58)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9-/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1	VCTRQTABKHTJAO-NZMKYMEGSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC115659	SATIISJKSAELDC-HPGCRTOESA-N	n.a.	n.a.	n.a.	878.45	-2.85	1.639	1.85	19.0	5.0	248.19	8.0	4.0	InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25-,26-,27-,29-,30-,31-,34+,36+,37+/m1/s1	SATIISJKSAELDC-HPGCRTOESA-N	CC(C)C[C@@H]1C(=O)N2C[C@@H](C[C@@H]2C(=O)N(C)CC(=O)N(C)[C@@H]([C@H](C)C(C)C)C(=N[C@H](C)C(=O)N(C)[C@@H](c2ccccc2)C(=O)O[C@H](C)[C@@H](C(=N1)O)N=C(c1c(cccn1)O)O)O)O
NPC11566	(2S)-7-Methoxy-8-(3-Methoxy-3-Methylbut-1-Enyl)Flavanone	(2S)-7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL2408953	73349082	352.17	-6.053	3.836	4.403	4.0	0.0	44.76	5.0	3.0	InChI=1S/C22H24O4/c1-22(2,25-4)13-12-17-19(24-3)11-10-16-18(23)14-20(26-21(16)17)15-8-6-5-7-9-15/h5-13,20H,14H2,1-4H3/b13-12+/t20-/m0/s1	VGCABPVIACQUCY-SJFMBGHLSA-N	COC(/C=C/c1c(OC)ccc2c1O[C@@H](CC2=O)c1ccccc1)(C)C
NPC115663	ITFKWUHXYCXXFF-DTTGGASTSA-N	n.a.	n.a.	6442251	254.19	-3.041	2.944	3.274	3.0	2.0	49.69	6.0	1.0	InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m0/s1	ITFKWUHXYCXXFF-DTTGGASTSA-N	C/C=C/c1cc2[C@H](C)[C@@H](c3ccc(c(c3)OC)OC)Oc2c(c1)OC
NPC115672	YNBJLDSWFGUFRT-MACLWNDOSA-N	n.a.	n.a.	n.a.	440.4	-5.628	5.569	7.093	1.0	1.0	20.23	4.0	5.0	InChI=1S/C31H52O/c1-21(2)10-9-11-22(3)23-12-15-28(7)27(23,6)18-19-31-20-30(31)17-14-25(32)26(4,5)24(30)13-16-29(28,31)8/h10,22-25,32H,9,11-20H2,1-8H3/t22-,23+,24-,25-,27+,28+,29-,30+,31-/m0/s1	YNBJLDSWFGUFRT-MACLWNDOSA-N	CC(=CCC[C@H](C)[C@H]1CC[C@]2(C)[C@]1(C)CC[C@]13C[C@]43CC[C@@H](C(C)(C)[C@@H]4CC[C@@]21C)O)C
NPC115674	Lonicerin	7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one	CHEMBL452979	5282152	594.16	-3.678	-0.102	0.66	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	SHPPXMGVUDNKLV-KMFFXDMSSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2c(=O)cc(c3ccc(c(c3)O)O)oc2c1)O)O)O)O)O)O
NPC115675	MHVYWTXXZIFXDT-UHFFFAOYSA-N	n.a.	n.a.	623366	316.17	-4.418	2.782	2.726	4.0	1.0	63.6	1.0	5.0	InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)	MHVYWTXXZIFXDT-UHFFFAOYSA-N	C=C1CC23CC1CCC2C12CCCC(C)(C1C3C(=O)O)C(=O)O2
NPC115688	PRQIQLZCTBYMPT-CDGFNDPUSA-N	n.a.	n.a.	n.a.	354.18	-6.097	4.213	5.006	4.0	0.0	44.76	5.0	4.0	InChI=1S/C22H26O4/c1-21(2)16-10-11-22(21,3)19(13-16)26-20(23)7-5-4-6-15-8-9-17-18(12-15)25-14-24-17/h4-9,12,16,19H,10-11,13-14H2,1-3H3/b6-4+,7-5+/t16-,19+,22+/m1/s1	PRQIQLZCTBYMPT-CDGFNDPUSA-N	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)OC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
NPC115694	DJEFKGJBMQEDCR-AWEZNQCLSA-N	n.a.	n.a.	9974111	334.11	-3.154	1.557	2.046	7.0	2.0	106.2	3.0	3.0	InChI=1S/C17H18O7/c1-8(19)22-14-5-10-12(24-17(14,2)3)6-13-15(16(10)21)11(20)4-9(7-18)23-13/h4,6,14,18,21H,5,7H2,1-3H3/t14-/m0/s1	DJEFKGJBMQEDCR-AWEZNQCLSA-N	CC(=O)O[C@H]1Cc2c(cc3c(c(=O)cc(CO)o3)c2O)OC1(C)C
NPC1157	DOUSAHOSFHEMPA-UHFFFAOYSA-N	n.a.	n.a.	21676159	420.11	-4.4	2.05	2.389	10.0	3.0	137.05	6.0	3.0	InChI=1S/C20H20O10/c1-25-9-6-8(7-10(26-2)12(9)21)16-19(28-4)14(23)11-13(22)18(27-3)15(24)20(29-5)17(11)30-16/h6-7,21-22,24H,1-5H3	DOUSAHOSFHEMPA-UHFFFAOYSA-N	COc1cc(cc(c1O)OC)c1c(c(=O)c2c(c(c(c(c2o1)OC)O)OC)O)OC
NPC115708	YSNWHRKJEKWJNY-UHFFFAOYSA-N	n.a.	n.a.	61592	148.06	-2.116	1.581	1.65	2.0	0.0	26.3	5.0	0.0	InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3	YSNWHRKJEKWJNY-UHFFFAOYSA-N	CCOC(=O)CCSC
NPC115719	Isozedoarondiol	(3S,3aS,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one	CHEMBL2332428	14632999	252.17	-2.126	1.898	2.356	3.0	2.0	57.53	0.0	2.0	InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15-/m0/s1	TXIKNNOOLCGADE-JURCDPSOSA-N	CC(=C1C[C@H]2[C@H](CC[C@]2(C)O)[C@](C)(CC1=O)O)C
NPC115723	GSAGGOFGQZMCAZ-RSSMPZOGSA-M	n.a.	n.a.	54742561	1269.63	-2.31	0.953	-0.09	27.0	16.0	464.31	27.0	8.0	InChI=1S/C62H88N13O14P.C36H60O2.C31H46O2.C29H50O2.C28H44O.C19H19N7O6.C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H17NO5.C8H11NO3.C6H6N2O.C6H8O6.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6;1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-5-8(12)7(4-11)6(3-10)2-9-5;7-6(9)5-2-1-3-8-4-5;7-1-2(8)5-3(9)4(10)6(11)12-5;1-2;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3;7-8,18-20,22-24H,9-17,21H2,1-6H3;20-22,30H,9-19H2,1-8H3;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);2,10-12H,3-4H2,1H3;1-4H,(H2,7,9);2,5,7-10H,1H2;;/q;;;;;;;+1;;;;;;-1;+2/p-1/b42-23-,54-32-,55-33-;23-20+,27-26+,31-22+,32-28+;25-20-;;10-9+,23-12+,24-13-;;;;;;;;;;/t;;;21-,22-,29-;20-,22+,25-,26+,27-,28+;12-;11-,12+,14-;;6-,7-,9-;7-;;;2-,5+;;/m...1000.00..0../s1	GSAGGOFGQZMCAZ-RSSMPZOGSA-M	Cc1cc2c(cc1C)n(cn2)C1C(C(C(CO)O1)OP(=O)(O)OC(C)CN=C(CCC1(C)C(CC(=N)O)C2=N/C/1=C(/C)\C1=N/C(=C\C3=N/C(=C(/C)\C4=NC2(C)C(C)(CC(=N)O)C4CCC(=N)O)/C(C)(CC(=N)O)C3CCC(=N)[O-])/C(C)(C)C1CCC(=N)O)O)O.CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C.CC(C)CCCC(C)CCCC(C)CCC/C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)/C.CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(c(C)c(C)c2O1)O.CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](CCC3=C)O)/CCC[C@]12C.c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc1cnc2c(c(nc(=N)[nH]2)O)n1.Cc1cc2c(cc1C)n(C[C@@H]([C@@H]([C@@H](CO)O)O)O)c1-c(c(nc(=O)n1)O)n2.Cc1c(CCO)sc[n+]1Cc1cnc(C)[nH]c1=N.C(CCC(=O)O)C[C@H]1[C@@H]2[C@H](CS1)N=C(N2)O.CC(C)(CO)[C@H](C(=NCCC(=O)O)O)O.Cc1c(c(CO)c(cn1)CO)O.c1cc(cnc1)C(=N)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.[C-]#N.[Co+2]
NPC115724	LJTSNTOXRSAZNS-GFCCVEGCSA-N	n.a.	n.a.	101703876	332.09	-3.364	2.006	2.215	7.0	3.0	105.45	3.0	3.0	InChI=1S/C17H16O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)9-5-8(18)3-4-10(9)19/h3-5,7,12,18-19,21H,6H2,1-2H3/t12-/m1/s1	LJTSNTOXRSAZNS-GFCCVEGCSA-N	COc1cc2c(C(=O)C[C@H](c3cc(ccc3O)O)O2)c(c1OC)O
NPC115727	GTZCVFVGUGFEME-UHFFFAOYSA-N	n.a.	n.a.	309	470.34	-4.371	4.075	5.535	4.0	2.0	74.6	5.0	4.0	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)	GTZCVFVGUGFEME-UHFFFAOYSA-N	C(=C(CC(=O)O)C(=O)O)C(=O)O
NPC115739	AKXKFAIYNXRDEB-SVKXURNBSA-N	n.a.	n.a.	n.a.	468.09	-1.935	0.608	1.5	13.0	8.0	223.67	7.0	3.0	InChI=1S/C20H20O13/c21-10-2-1-8(5-9(10)18(28)29)32-20-17(27)16(26)15(25)13(33-20)6-31-19(30)7-3-11(22)14(24)12(23)4-7/h1-5,13,15-17,20-27H,6H2,(H,28,29)/t13-,15-,16+,17-,20-/m0/s1	AKXKFAIYNXRDEB-SVKXURNBSA-N	c1cc(c(cc1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O)C(=O)O)O
NPC115752	ZNHQGDRCJLCCSS-UHFFFAOYSA-N	n.a.	CHEMBL484219	n.a.	404.15	-0.74	-2.079	1.858	8.0	0.0	136.56	4.0	2.0	InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h26-29H,7H2,1-6H3	ZNHQGDRCJLCCSS-UHFFFAOYSA-N	CC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O)(C)C
NPC115753	DKACPYQJUACLSX-UHFFFAOYSA-N	n.a.	n.a.	572123	136.13	-4.101	3.875	3.92	0.0	0.0	0.0	2.0	1.0	InChI=1S/C10H16/c1-4-5-9-6-7-10(2,3)8-9/h6-8H,4-5H2,1-3H3	DKACPYQJUACLSX-UHFFFAOYSA-N	CCCC1=CC(C)(C)C=C1
NPC115760	Ikonnikoside I	(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	CHEMBL512609	10183148	462.08	-3.736	0.112	0.828	12.0	7.0	207.35	4.0	4.0	InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1	ARCCSELFQKSKDR-ZFORQUDYSA-N	OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O
NPC115763	CWTDIQWAPGCRFL-GGBSZTFJSA-N	n.a.	n.a.	5316557	359.25	-2.413	1.007	1.888	4.0	0.0	38.77	3.0	6.0	InChI=1S/C22H33NO3/c1-4-23-10-11-5-6-18(26-3)22-15(11)7-13(21(22)23)12-9-17(25-2)14-8-16(22)19(12)20(14)24/h11-19,21H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16?,17-,18?,19?,21?,22?/m0/s1	CWTDIQWAPGCRFL-GGBSZTFJSA-N	CCN1C[C@@H]2CCC(C34C2CC(C2C[C@@H](C5CC3C2C5=O)OC)C14)OC
NPC11577	Bunkankasaponin D	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid	CHEMBL2058437	70682127	1196.6	-3.05	1.392	2.559	24.0	11.0	373.88	18.0	8.0	InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)77-53(42(70)44(43)81-51(75)27(4)14-2)84-48-47(71)60(25-76-29(6)63)31(21-55(48,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)64)79-54-46(40(68)39(67)45(82-54)49(72)73)83-52-41(69)38(66)37(65)32(23-61)78-52/h13-15,28,31-48,52-54,61-62,64-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,56+,57-,58-,59-,60+/m1/s1	ITXHQIBXMIMPJR-LVBDLZJESA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC115772	QXDOFVVNXBGLKK-UHFFFAOYSA-N	n.a.	n.a.	192737	87.03	0.918	-0.363	-0.815	3.0	1.0	38.33	0.0	1.0	InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)	QXDOFVVNXBGLKK-UHFFFAOYSA-N	C1CON=C1O
NPC115776	VYFQRHHQNNXVTJ-DRMIUQBLSA-N	n.a.	n.a.	n.a.	244.18	-5.47	4.112	5.19	1.0	1.0	20.23	7.0	0.0	InChI=1S/C17H24O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h4,6,14,16-18H,3,5,7,9-10,12H2,1-2H3/b6-4-,16-14+/t17-/m1/s1	VYFQRHHQNNXVTJ-DRMIUQBLSA-N	CCCCCCC/C=C/[C@@H](C#CC#C/C=C\C)O
NPC115777	ZKHAJCMSUJTTGZ-RUZTYMMISA-N	n.a.	n.a.	n.a.	308.19	-1.972	3.347	2.936	3.0	1.0	28.4	1.0	6.0	InChI=1S/C22H28N2O5/c1-3-13-10-24-8-7-22(20-16(23-21(22)28)5-4-6-17(20)26)19(24)9-14(13)15(12-29-2)18(27)11-25/h4-6,12-14,19,25-26H,3,7-11H2,1-2H3,(H,23,28)/b15-12+/t13-,14+,19-,22+/m1/s1	ZKHAJCMSUJTTGZ-RUZTYMMISA-N	CC[C@@H]1CN2CC[C@]3([C@H]2C[C@@H]1/C(=C\OC)/C(=O)CO)c1c(cccc1O)N=C3O
NPC11578	NXDGLHJHHJJTSZ-LURJTMIESA-N	n.a.	n.a.	n.a.	226.08	-1.32	0.621	0.205	5.0	1.0	76.74	4.0	1.0	InChI=1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3/t6-/m0/s1	NXDGLHJHHJJTSZ-LURJTMIESA-N	C[C@@H](CC(=O)c1c(C)oc(=O)cc1OC)O
NPC115784	ZEWNZUWKGUGEKA-UHFFFAOYSA-N	n.a.	n.a.	19020980	388.19	-4.937	3.482	3.671	6.0	0.0	55.38	6.0	3.0	InChI=1S/C22H28O6/c1-23-15-11-13-9-7-8-10-14-12-16(24-2)20(26-4)22(28-6)18(14)17(13)21(27-5)19(15)25-3/h11-12H,7-10H2,1-6H3	ZEWNZUWKGUGEKA-UHFFFAOYSA-N	COc1cc2CCCCc3cc(c(c(c3-c2c(c1OC)OC)OC)OC)OC
NPC115786	2-Oxo-8Beta-Methacryloyloxyguaia-1(10),3,11(13)-Trien-12,6Alpha-Olide	[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate	CHEMBL190211	636489	328.13	-3.705	1.648	2.421	5.0	0.0	69.67	3.0	3.0	InChI=1S/C19H20O5/c1-8(2)18(21)23-13-7-10(4)14-12(20)6-9(3)15(14)17-16(13)11(5)19(22)24-17/h6,13,15-17H,1,5,7H2,2-4H3/t13-,15+,16-,17-/m1/s1	KFNIILPAQWDAJK-XLNGHYISSA-N	CC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)C(=C)C
NPC115787	FUIPJCVSKAWFTI-KLPZLMTLSA-N	n.a.	n.a.	636442	218.17	-4.968	4.793	4.526	1.0	0.0	17.07	0.0	3.0	InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1	FUIPJCVSKAWFTI-KLPZLMTLSA-N	C[C@@H]1CCC2=C(C)C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C
NPC115798	5,7-Dihydroxy-3,3',4',6-Tetramethoxyflavone	2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one	CHEMBL3407748	5379563	374.1	-4.02	2.541	2.799	8.0	2.0	107.59	5.0	3.0	InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-13(27-17)8-10(20)18(25-3)15(14)21/h5-8,20-21H,1-4H3	SDTFURCSGWUESP-UHFFFAOYSA-N	COc1ccc(cc1OC)c1c(c(=O)c2c(cc(c(c2O)OC)O)o1)OC
NPC115800	Hyacinthacine C4	(1S,2R,3R,5R,6R,7R,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol	CHEMBL388095	10608892	219.11	-0.119	-1.49	-1.692	6.0	5.0	104.39	1.0	2.0	InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4-,5-,6-,7-,8-,9+/m1/s1	TXKSAMJHOAHOGY-DHLNZZEGSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]2[C@@H]([C@@H]([C@@H](CO)N12)O)O)O)O
NPC115802	WHBOJASDMBSUJJ-PKHRUETGSA-N	n.a.	n.a.	n.a.	1116.57	-3.648	1.648	2.489	23.0	12.0	359.97	14.0	9.0	InChI=1S/C55H88O23/c1-24-34(59)38(63)42(67)46(73-24)77-44-35(60)28(58)20-71-48(44)76-33-12-13-51(5)31(52(33,6)23-56)11-14-54(8)32(51)10-9-26-27-19-50(3,4)15-17-55(27,18-16-53(26,54)7)49(69)78-47-43(68)40(65)37(62)30(75-47)22-72-45-41(66)39(64)36(61)29(74-45)21-70-25(2)57/h9,24,27-48,56,58-68H,10-23H2,1-8H3/t24-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,51-,52-,53+,54+,55+/m0/s1	WHBOJASDMBSUJJ-PKHRUETGSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H](CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(CC[C@@]32C)C(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO[C@@H]3[C@H]([C@@H]([C@H]([C@H](COC(=O)C)O3)O)O)O)O2)O)O)O)[C@]1(C)CO)O)O)O)O)O
NPC115808	HKKBXNLYXSFUFL-UHFFFAOYSA-N	n.a.	CHEMBL374437	44419740	412.26	-3.358	4.7	8.502	4.0	4.0	80.92	0.0	4.0	InChI=1S/C26H36O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h15-18,27-30H,1-14H2	HKKBXNLYXSFUFL-UHFFFAOYSA-N	Oc1cc2CCCCCCCCCCCCCCc3cc(c(c2c(c1)O)c(O)c3)O
NPC11581	FSHFRTOOSOEXRR-UPUZMWPMSA-N	n.a.	n.a.	102149911	614.35	-2.071	0.665	0.141	14.0	10.0	234.42	21.0	2.0	InChI=1S/C30H46N8O6/c1-6-17(4)24(37-27(41)21(31)12-19-10-8-7-9-11-19)29(43)38-25(18(5)39)30(44)36-23(16(2)3)28(42)35-22(26(32)40)13-20-14-33-15-34-20/h7-11,14-18,21-25,39H,6,12-13,31H2,1-5H3,(H2,32,40)(H,33,34)(H,35,42)(H,36,44)(H,37,41)(H,38,43)/t17-,18+,21-,22-,23-,24-,25-/m0/s1	FSHFRTOOSOEXRR-UPUZMWPMSA-N	CC[C@H](C)[C@@H](C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](C(C)C)C(=N[C@@H](Cc1cnc[nH]1)C(=N)O)O)O)O)N=C([C@H](Cc1ccccc1)N)O
NPC115813	YLFRRPUBVUAHSR-NTLOSGPDSA-N	n.a.	n.a.	n.a.	314.22	-4.455	3.706	4.068	2.0	1.0	37.3	1.0	4.0	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20+,21-/m0/s1	YLFRRPUBVUAHSR-NTLOSGPDSA-N	CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4(C)[C@H]3CC[C@@]12C)O
NPC115823	KWSVMEHTFOXRLY-FCORRRHLSA-N	n.a.	n.a.	n.a.	388.22	-5.851	4.52	5.152	5.0	0.0	61.83	6.0	3.0	InChI=1S/C23H32O5/c1-14(2)11-20(24)27-19-10-7-15(3)23(22(19,4)5)13-17-12-16(21(25)26-6)8-9-18(17)28-23/h8-9,12,14-15,19H,7,10-11,13H2,1-6H3/t15-,19+,23+/m0/s1	KWSVMEHTFOXRLY-FCORRRHLSA-N	CC(C)CC(=O)O[C@@H]1CC[C@H](C)[C@]2(Cc3cc(ccc3O2)C(=O)OC)C1(C)C
NPC115835	SVUQHVRAGMNPLW-UHFFFAOYSA-N	n.a.	n.a.	107036	344.29	-4.397	3.96	6.299	4.0	2.0	66.76	19.0	0.0	InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3	SVUQHVRAGMNPLW-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCC(=O)OCC(CO)O
NPC115850	ODJLBQGVINUMMR-MBJJLBQCSA-N	n.a.	n.a.	11870442	404.22	-3.177	1.311	1.5	6.0	4.0	111.13	2.0	5.0	InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18-,20+,21-,22-,23-/m0/s1	ODJLBQGVINUMMR-MBJJLBQCSA-N	C[C@@]12CC[C@H]3[C@H](CC[C@@]4(C[C@H](CC[C@]34C=O)O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O
NPC115853	Cudraxanthone S	1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one	CHEMBL459021	5495918	328.09	-3.755	2.217	3.789	6.0	4.0	111.13	2.0	3.0	InChI=1S/C18H16O6/c1-4-18(2,3)13-10(20)7-11-12(16(13)23)14(21)8-5-6-9(19)15(22)17(8)24-11/h4-7,19-20,22-23H,1H2,2-3H3	AIUQKYDJHSRTBI-UHFFFAOYSA-N	C=CC(C)(C)c1c(cc2c(c(=O)c3ccc(c(c3o2)O)O)c1O)O
NPC115854	CJTYKXLCZOVRPP-OGEQHFGCSA-N	n.a.	n.a.	n.a.	364.15	-1.832	0.49	0.133	7.0	3.0	113.29	5.0	3.0	InChI=1S/C19H24O7/c1-8-4-14(25-18(23)9(2)6-20)16-12(7-21)19(24)26-17(16)15-10(3)13(22)5-11(8)15/h11-17,20-22H,1-7H2/t11-,12-,13-,14-,15-,16+,17+/m0/s1	CJTYKXLCZOVRPP-OGEQHFGCSA-N	C=C1C[C@@H]([C@H]2[C@H](CO)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](C[C@@H]12)O)OC(=O)C(=C)CO
NPC115859	Cyclopenta[C]Pyran-7-Carbaldehyde	cyclopenta[c]pyran-7-carbaldehyde	CHEMBL1996335	390664	146.04	-3.053	2.412	2.026	2.0	0.0	30.21	1.0	2.0	InChI=1S/C9H6O2/c10-5-8-2-1-7-3-4-11-6-9(7)8/h1-6H	VRMFZTBAWYVGGB-UHFFFAOYSA-N	O=Cc1ccc2c1cocc2
NPC115869	Cacalol	(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-ol	CHEMBL452935	181105	230.13	-4.589	3.753	5.066	2.0	1.0	33.37	0.0	3.0	InChI=1S/C15H18O2/c1-8-5-4-6-11-12(8)10(3)13-9(2)7-17-15(13)14(11)16/h7-8,16H,4-6H2,1-3H3/t8-/m0/s1	OUFUBABGIIEJNV-QMMMGPOBSA-N	C[C@H]1CCCc2c1c(C)c1c(c2O)occ1C
NPC115870	VXXVFIKKBBVGIR-UHFFFAOYSA-N	n.a.	n.a.	618047	285.14	-2.317	2.459	2.2	4.0	2.0	52.93	2.0	3.0	InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3	VXXVFIKKBBVGIR-UHFFFAOYSA-N	CN1Cc2cc(c(cc2C(C1)c1ccc(cc1)O)OC)O
NPC115872	HASVPNDDKSXPGU-WGNLCONDSA-O	n.a.	n.a.	23724704	595.17	-2.522	-0.069	-0.427	15.0	10.0	250.52	7.0	5.0	InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1	HASVPNDDKSXPGU-WGNLCONDSA-O	c1cc(ccc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC115875	AJCLKMHOIJLHRB-JHTHUSCRSA-N	n.a.	n.a.	10842394	696.2	-4.568	3.606	5.98	10.0	8.0	180.3	4.0	9.0	InChI=1S/C42H32O10/c43-23-7-1-19(2-8-23)33-35-29(16-28(48)17-30(35)49)36-38-32(52-42(36)21-5-11-25(45)12-6-21)18-31-37(39(38)40(33)50)34(22-13-26(46)15-27(47)14-22)41(51-31)20-3-9-24(44)10-4-20/h1-18,33-34,36,40-50H/t33-,34+,36-,40-,41-,42+/m1/s1	AJCLKMHOIJLHRB-JHTHUSCRSA-N	c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc4c([C@H](c5cc(cc(c5)O)O)[C@@H](c5ccc(cc5)O)O4)c3[C@@H]1O)O[C@H]2c1ccc(cc1)O)O
NPC115879	RFCWIDTZVWTUPH-MENDFBMOSA-N	n.a.	n.a.	5319685	518.36	-3.752	4.051	3.946	6.0	4.0	107.22	2.0	5.0	InChI=1S/C31H50O6/c1-17-9-12-31(25(35)37-8)14-13-28(5)18(22(31)30(17,7)36)15-19(32)23-27(4)16-20(33)24(34)26(2,3)21(27)10-11-29(23,28)6/h15,17,19-24,32-34,36H,9-14,16H2,1-8H3/t17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30?,31?/m0/s1	RFCWIDTZVWTUPH-MENDFBMOSA-N	CC1CCC2(CCC3(C)C(=CC(C4[C@@]5(C)CC(C(C(C)(C)C5CCC34C)O)O)O)C2C1(C)O)C(=O)OC
NPC11588	LCBRTOBUIDCSID-ZHPRIASZSA-N	n.a.	CHEMBL501666	10370566	560.23	-3.959	0.999	1.549	11.0	4.0	176.89	6.0	5.0	InChI=1S/C29H36O11/c1-14-17(32)11-29(37)24(39-25(36)16-8-6-5-7-9-16)22-27(12-30,23(35)21(34)20(14)26(29,3)4)18(33)10-19-28(22,13-38-19)40-15(2)31/h5-9,17-19,21-22,24,30,32-34,37H,10-13H2,1-4H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1	LCBRTOBUIDCSID-ZHPRIASZSA-N	CC1=C2[C@H](C(=O)[C@]3(CO)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O
NPC115884	XEPLPNDOHGTVRI-GWXLIUMUSA-N	n.a.	n.a.	n.a.	468.2	-2.286	0.781	1.52	10.0	2.0	145.66	11.0	1.0	InChI=1S/C23H32O10/c1-8-11(4)21(27)31-18-16(26)15(25)17(30-14(7)24)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-10,15-20,25-26H,1-7H3/b11-8-,12-9-,13-10-/t15-,16-,17-,18-,19+,20+/m1/s1	XEPLPNDOHGTVRI-GWXLIUMUSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)OC(=O)C)O)O
NPC115891	LOEGFVXNCOSCCY-UHFFFAOYSA-N	n.a.	n.a.	100935761	392.2	-3.993	4.286	6.417	4.0	2.0	66.76	5.0	3.0	InChI=1S/C25H28O4/c1-15(2)5-7-18-11-17(9-10-22(18)26)21-14-29-24-13-23(27)19(8-6-16(3)4)12-20(24)25(21)28/h5-6,9-13,21,26-27H,7-8,14H2,1-4H3	LOEGFVXNCOSCCY-UHFFFAOYSA-N	CC(=CCc1cc(ccc1O)C1COc2cc(c(CC=C(C)C)cc2C1=O)O)C
NPC115906	Hydrocodone	(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one	CHEMBL1457	5284569	299.15	-2.319	0.955	1.812	4.0	0.0	38.77	1.0	5.0	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1	LLPOLZWFYMWNKH-CMKMFDCUSA-N	CN1CC[C@]23[C@H]4CCC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC
NPC115919	RKCVEZHHZBFDSD-WVTGURRWSA-N	n.a.	n.a.	10564679	280.12	-0.096	-1.726	-1.31	8.0	4.0	125.68	7.0	1.0	InChI=1S/C11H20O8/c1-17-7(13)3-2-4-18-11-10(16)9(15)8(14)6(5-12)19-11/h6,8-12,14-16H,2-5H2,1H3/t6-,8-,9+,10-,11-/m1/s1	RKCVEZHHZBFDSD-WVTGURRWSA-N	COC(=O)CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC11592	IBFYXTRXDNAPMM-UHFFFAOYSA-N	n.a.	n.a.	3515873	388.14	-0.754	0.424	-1.012	10.0	5.0	155.14	6.0	3.0	InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3	IBFYXTRXDNAPMM-UHFFFAOYSA-N	COC(=O)C1=COC(C2C(=CCC12)CO)OC1C(C(C(C(CO)O1)O)O)O
NPC115937	QURFFFCYNQXLCU-UHFFFAOYSA-N	n.a.	n.a.	95978	172.15	-3.926	3.612	3.702	2.0	0.0	26.3	7.0	0.0	InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3	QURFFFCYNQXLCU-UHFFFAOYSA-N	CCCCCOC(=O)CC(C)C
NPC115944	OAXKIRPCKWQWOQ-MISXGVKJSA-N	n.a.	n.a.	n.a.	234.13	-3.275	3.21	2.899	3.0	1.0	46.53	0.0	3.0	InChI=1S/C14H18O3/c1-8-4-3-5-10-7-14(16)12(6-11(8)10)9(2)13(15)17-14/h10-11,16H,1,3-7H2,2H3/t10-,11+,14+/m0/s1	OAXKIRPCKWQWOQ-MISXGVKJSA-N	C=C1CCC[C@H]2C[C@@]3(C(=C(C)C(=O)O3)C[C@H]12)O
NPC115949	JAKAZHIACKJNNB-OALUTQOASA-N	n.a.	n.a.	179422	326.25	-3.526	3.203	3.932	4.0	2.0	66.76	16.0	0.0	InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3/t18-,19-/m0/s1	JAKAZHIACKJNNB-OALUTQOASA-N	C#CCCCCCCCCCCC[C@@H](C[C@@H](COC(=O)C)O)O
NPC115951	NINVIEQDXJUHKJ-UOKQHCMCSA-N	n.a.	n.a.	10674637	574.13	-4.354	0.709	1.565	14.0	4.0	204.58	10.0	4.0	InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)23(35)26(38-13(3)30)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/b19-9-/t20-,23+,25-,26-,27-/m1/s1	NINVIEQDXJUHKJ-UOKQHCMCSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2ccc3C(=O)/C(=C/c4ccc(c(c4)O)O)/Oc3c2O)O1)OC(=O)C)O)OC(=O)C
NPC115957	JRMZVZSBORMZSD-ZRRPMYOLSA-N	n.a.	n.a.	3082153	322.25	-3.829	2.903	3.143	3.0	3.0	60.69	1.0	4.0	InChI=1S/C20H34O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19?,20-/m0/s1	JRMZVZSBORMZSD-ZRRPMYOLSA-N	CC1(C)[C@H]2CCC34C[C@H](CC[C@H]4[C@]2(C)CC[C@H]1O)[C@](C3)(CO)O
NPC115959	2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-Hexaene	2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene	CHEMBL3561564	1105	410.39	-7.149	6.663	12.248	0.0	0.0	0.0	15.0	0.0	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3	YYGNTYWPHWGJRM-UHFFFAOYSA-N	CC(=CCCC=C(CCC=C(CCC=C(C)C)C)C)CCC=C(CCC=C(C)C)C
NPC115976	LDKNXJDSJYJMLA-UHFFFAOYSA-O	n.a.	n.a.	5320561	537.21	-6.27	3.885	5.855	9.0	2.0	102.34	9.0	6.0	InChI=1S/C31H28N4O5/c1-17(28-31-27(23(39-4)14-32-28)19-9-7-11-22(38-3)30(19)34-31)12-13-25(36)35-15-20-26(24(16-35)40-5)18-8-6-10-21(37-2)29(18)33-20/h6-11,14-16H,1,12-13H2,2-5H3,(H,32,34)/p+1	LDKNXJDSJYJMLA-UHFFFAOYSA-O	C=C(CCC(=O)[n+]1cc2c(c3cccc(c3[nH]2)OC)c(c1)OC)c1c2-c(c3cccc(c3n2)OC)c(c[nH]1)OC
NPC115979	JRHJXXLCNATYLS-SOOLLQOPSA-N	n.a.	n.a.	21160900	584.42	-4.871	3.769	5.414	3.0	2.0	49.69	9.0	3.0	InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36-,40+/m0/s1	JRHJXXLCNATYLS-SOOLLQOPSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@@H]1C=C2C(C)(C)C[C@@H](C[C@@]2(C)O1)O)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C
NPC115980	DJQXRCCEESJRPM-ZJIMTGPPSA-N	n.a.	n.a.	44179343	656.23	-4.581	3.371	5.357	11.0	1.0	128.21	10.0	6.0	InChI=1S/C37H36O11/c1-20-29(47-35(38)21-13-9-7-10-14-21)23-17-26-31(46-19-45-26)33(44-6)27(23)28-24(18-25(41-3)30(42-4)32(28)43-5)34(37(20,2)40)48-36(39)22-15-11-8-12-16-22/h7-18,20,29,34,40H,19H2,1-6H3/t20-,29+,34-,37-/m0/s1	DJQXRCCEESJRPM-ZJIMTGPPSA-N	C[C@H]1[C@H](c2cc3c(c(c2-c2c(cc(c(c2OC)OC)OC)[C@@H]([C@@]1(C)O)OC(=O)c1ccccc1)OC)OCO3)OC(=O)c1ccccc1
NPC115984	IMNIZYXAQQBADI-JXNJIBEZSA-N	n.a.	n.a.	n.a.	388.3	-5.115	4.755	5.246	3.0	1.0	46.53	5.0	4.0	InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18-,19-,20-,21-,22+,24-,25+/m0/s1	IMNIZYXAQQBADI-JXNJIBEZSA-N	C[C@@H](CCC(=O)OC)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O
NPC115993	KQAZVFVOEIRWHN-AXDSSHIGSA-N	n.a.	n.a.	57351001	522.21	-2.916	0.372	-0.06	11.0	7.0	178.53	8.0	4.0	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9?,10-/m0/s1	KQAZVFVOEIRWHN-AXDSSHIGSA-N	CC(C)[C@]12CC=C(C)C2C1
NPC115997	FVBTTWTYDYBUNY-MLCYQJTMSA-N	n.a.	n.a.	n.a.	400.12	-4.375	2.681	2.777	8.0	1.0	96.59	4.0	4.0	InChI=1S/C21H20O8/c1-10-18(12-8-13(24-2)17(23)14(9-12)25-3)29-20-15(26-4)7-11-5-6-16(22)28-19(11)21(20)27-10/h5-10,18,23H,1-4H3/t10-,18-/m1/s1	FVBTTWTYDYBUNY-MLCYQJTMSA-N	C[C@@H]1[C@H](c2cc(c(c(c2)OC)O)OC)Oc2c(cc3ccc(=O)oc3c2O1)OC
NPC115998	5-Hydroxy-2-Styrylchromone	5-hydroxy-2-[(E)-2-phenylethenyl]chromen-4-one	CHEMBL228675	6477677	264.08	-3.872	3.175	3.723	3.0	1.0	50.44	2.0	3.0	InChI=1S/C17H12O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-11,18H/b10-9+	TVYPHWROTJAZCQ-MDZDMXLPSA-N	c1ccc(cc1)/C=C/c1cc(=O)c2c(cccc2o1)O
NPC116001	WSIKWSKUPSHZMF-DWTDZOANSA-N	n.a.	n.a.	n.a.	274.12	-3.107	1.525	2.522	4.0	0.0	52.6	7.0	0.0	InChI=1S/C15H24O/c1-11-6-5-7-12(2)10-13-14(16-13)15(3,4)9-8-11/h7-8,13-14H,5-6,9-10H2,1-4H3/b11-8+,12-7+/t13-,14+/m1/s1	WSIKWSKUPSHZMF-DWTDZOANSA-N	C/C/1=C\CC(C)(C)[C@@H]2[C@@H](C/C(=C/CC1)/C)O2
NPC116003	YWWVWXASSLXJHU-AATRIKPKSA-N	n.a.	n.a.	5312402	226.19	-4.047	3.098	4.918	2.0	1.0	37.3	11.0	0.0	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5+	YWWVWXASSLXJHU-AATRIKPKSA-N	CCCC/C=C/CCCCCCCC(=O)[O-]
NPC116007	Oxyberberine	n.a.	CHEMBL11531	11066	351.11	-5.524	3.432	3.575	6.0	0.0	58.92	2.0	5.0	InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3	ZHYQCBCBTQWPLC-UHFFFAOYSA-N	COc1ccc2cc3-c4cc5c(cc4CCn3c(=O)c2c1OC)OCO5
NPC116013	Dihydroactinidiolide	4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one	CHEMBL2271411	27209	180.12	-3.114	2.583	2.93	2.0	0.0	26.3	0.0	2.0	InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3	IMKHDCBNRDRUEB-UHFFFAOYSA-N	O=C1C=C2C(O1)(C)CCCC2(C)C
NPC116019	Saururin A	6-[(2S,3R)-4-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol	CHEMBL491385	44576260	356.16	-4.282	3.868	4.468	5.0	2.0	68.15	5.0	4.0	InChI=1S/C21H24O5/c1-12(3-14-5-16-9-24-10-17(16)6-18(14)22)13(2)4-15-7-20-21(8-19(15)23)26-11-25-20/h5-8,12-13,22-23H,3-4,9-11H2,1-2H3/t12-,13+/m1/s1	NFRPGCQSGHWKCJ-OLZOCXBDSA-N	C[C@H](Cc1cc2COCc2cc1O)[C@@H](C)Cc1cc2c(cc1O)OCO2
NPC116027	DKRYSHHGXFYAHR-QZTJIDSGSA-N	n.a.	n.a.	6452886	339.11	-2.872	2.478	2.143	6.0	1.0	60.39	0.0	6.0	InChI=1S/C19H17NO5/c21-18-11-1-2-14-19(25-9-22-14)13(11)7-20-4-3-10-5-15-16(24-8-23-15)6-12(10)17(18)20/h1-2,5-6,17-18,21H,3-4,7-9H2/t17-,18-/m1/s1	DKRYSHHGXFYAHR-QZTJIDSGSA-N	c1cc2c(c3CN4CCc5cc6c(cc5[C@@H]4[C@@H](c13)O)OCO6)OCO2
NPC116033	BNDDTTIRGZIQSE-URGBAVMWSA-N	n.a.	n.a.	11420564	496.18	-3.519	1.312	0.593	10.0	4.0	141.81	4.0	6.0	InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1	BNDDTTIRGZIQSE-URGBAVMWSA-N	C=C[C@@H]1[C@@H]2C[C@@H]3c4c(cc5ccccc5n4)CN3C(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC116034	NIRIGVIWLIYHJU-UHFFFAOYSA-N	n.a.	n.a.	624052	292.13	-3.379	2.969	3.121	5.0	0.0	53.99	4.0	2.0	InChI=1S/C16H20O5/c1-9(17)11-12(18-4)10-7-8-16(2,3)21-13(10)15(20-6)14(11)19-5/h7-8H,1-6H3	NIRIGVIWLIYHJU-UHFFFAOYSA-N	CC(=O)c1c(c2C=CC(C)(C)Oc2c(c1OC)OC)OC
NPC116062	YBUHBSKALIMQTG-UHFFFAOYSA-N	n.a.	n.a.	n.a.	328.13	-4.563	2.975	3.545	5.0	0.0	61.81	6.0	3.0	InChI=1S/C19H20O5/c1-12(2)6-8-22-11-15-13-4-5-17(20)24-19(13)16(10-21-3)18-14(15)7-9-23-18/h4-7,9H,8,10-11H2,1-3H3	YBUHBSKALIMQTG-UHFFFAOYSA-N	CC(=CCOCc1c2ccc(=O)oc2c(COC)c2c1cco2)C
NPC11607	YHXWPTCZEWMDBD-GOSISDBHSA-N	n.a.	n.a.	n.a.	426.17	-3.23	2.727	5.312	7.0	3.0	109.36	3.0	4.0	InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(10-15(26)22(12)29-5)30-17-9-14(25)13-8-18(27)24(3,4)31-23(13)20(17)21(19)28/h6,9-10,18,25-27H,7-8H2,1-5H3/t18-/m1/s1	YHXWPTCZEWMDBD-GOSISDBHSA-N	CC(=CCc1c2c(cc(c1OC)O)oc1cc(c3C[C@H](C(C)(C)Oc3c1c2=O)O)O)C
NPC116075	Cheiranthoside	(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde	CHEMBL3122164	11735184	712.33	-2.703	0.187	0.128	15.0	9.0	249.2	7.0	7.0	InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1	CAYUJEAJKPLCAV-XXCZCDTISA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O
NPC116076	STFNGWNFASVBRR-UHFFFAOYSA-N	n.a.	n.a.	44257422	408.12	-5.094	2.924	3.774	7.0	1.0	87.36	3.0	5.0	InChI=1S/C23H20O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,24H,1,6,9H2,2-4H3	STFNGWNFASVBRR-UHFFFAOYSA-N	C=C(C)C1Cc2c(cc(c3c(=O)c4-c5cc(c(cc5OCc4oc23)OC)OC)O)O1
NPC116087	GDWRKZLROIFUML-VIFPVBQESA-N	n.a.	n.a.	6994425	150.1	-1.844	2.24	2.186	1.0	1.0	20.23	3.0	1.0	InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m0/s1	GDWRKZLROIFUML-VIFPVBQESA-N	C[C@@H](CCc1ccccc1)O
NPC116104	6'-O-Z-Para-Methoxycinnamoylharpagide	[(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate	CHEMBL465250	10896666	524.19	-3.096	-0.106	0.945	12.0	6.0	184.6	8.0	4.0	InChI=1S/C25H32O12/c1-24(31)11-16(26)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(36-22)12-35-17(27)8-5-13-3-6-14(33-2)7-4-13/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5-/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1	FLGNDYLGJFFGQZ-DGJQUCGESA-N	C[C@@]1(C[C@H]([C@@]2(C=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C\c2ccc(cc2)OC)O1)O)O)O)O)O)O
NPC116106	BKJYMZRGLINXRP-IHWYPQMZSA-N	n.a.	n.a.	13499471	764.33	-4.019	0.979	1.453	16.0	5.0	240.64	10.0	8.0	InChI=1S/C15H14O5/c1-20-15-13(18)6-10(7-14(15)19)3-2-9-4-11(16)8-12(17)5-9/h2-8,16-19H,1H3/b3-2-	BKJYMZRGLINXRP-IHWYPQMZSA-N	COc1c(cc(/C=C\c2cc(cc(c2)O)O)cc1O)O
NPC116108	IINAGOUMBSXMRB-DQLQDYHGSA-N	n.a.	n.a.	n.a.	1106.11	-2.925	1.556	2.227	31.0	18.0	531.17	12.0	8.0	InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)57)43(68)77-40-39-26(75-48(79-45(70)13-5-21(53)31(59)22(54)6-13)41(40)78-44(69)12-3-19(51)30(58)20(52)4-12)10-73-46(71)14-7-23(55)32(60)35(63)27(14)28-15(47(72)76-39)9-25(34(62)36(28)64)74-38-16(42(66)67)8-24(56)33(61)37(38)65/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1	IINAGOUMBSXMRB-DQLQDYHGSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)Oc3c(cc(c(c3O)O)O)C(=O)O)C(=O)O2)O)O)O)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC116112	VYHQRVHVJIOYAH-SIXDBYLKSA-N	n.a.	n.a.	101675266	362.25	-3.786	3.55	4.45	4.0	1.0	63.6	7.0	2.0	InChI=1S/C22H34O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h11,19H,6-10,12-14H2,1-5H3,(H,24,25)/b15-11+/t19-,21-,22+/m1/s1	VYHQRVHVJIOYAH-SIXDBYLKSA-N	C/C(=C\COC(=O)C)/CCC1=C(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
NPC116113	CVUMBCAEYKOWBS-VMPITWQZSA-N	n.a.	n.a.	11360266	356.13	-3.352	2.645	3.765	6.0	4.0	107.22	4.0	3.0	InChI=1S/C20H20O6/c1-20(2,25)17-9-13-16(26-17)10-15(23)18(19(13)24)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+	CVUMBCAEYKOWBS-VMPITWQZSA-N	CC(C)(C1Cc2c(cc(c(C(=O)/C=C/c3ccc(cc3)O)c2O)O)O1)O
NPC116115	PHWISBHSBNDZDX-LSDHHAIUSA-N	n.a.	n.a.	12315492	204.19	-5.43	4.852	5.647	0.0	0.0	0.0	4.0	1.0	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1	PHWISBHSBNDZDX-LSDHHAIUSA-N	CC(=CCC[C@H](C)[C@@H]1C=CC(=C)CC1)C
NPC116119	Glochidiol	(1R,3aR,5aR,5bR,7aS,9S,11S,11aR,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol	CHEMBL470447	44559213	442.38	-5.358	5.326	6.253	2.0	2.0	40.46	1.0	5.0	InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23-,24-,25+,27+,28+,29+,30-/m0/s1	SWEUJTWPRYKNNX-NLRQXZAZSA-N	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](O)C[C@@H](C1(C)C)O)C
NPC116123	FNCKOVJIJVZKHE-OIPWLAMZSA-N	n.a.	n.a.	21573749	341.24	-4.192	2.914	2.996	3.0	1.0	40.54	0.0	5.0	InChI=1S/C22H31NO2/c1-13-17-6-7-18-16-5-4-14-10-15(24)8-9-21(14,2)20(16)19(25)11-22(17,18)12-23(13)3/h8-10,13,16-20,25H,4-7,11-12H2,1-3H3/t13-,16-,17+,18-,19+,20+,21-,22-/m0/s1	FNCKOVJIJVZKHE-OIPWLAMZSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](C[C@]23CN1C)O
NPC116125	Phosphoenolpyruvate	2-[hydroxy(oxonio)phosphoryl]oxyprop-2-enoate	CHEMBL1235228	59658623;1005;58114173	167.98	0.415	-0.569	-1.569	6.0	2.0	100.9	3.0	0.0	InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)	DTBNBXWJWCWCIK-UHFFFAOYSA-N	OC(=O)C(=C)OP(=O)(O)O
NPC116130	KXSDPILWMGFJMM-KYHHOPLUSA-N	n.a.	n.a.	101626350	154.14	-1.61	2.027	2.497	1.0	1.0	20.23	1.0	2.0	InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10?/m0/s1	KXSDPILWMGFJMM-KYHHOPLUSA-N	CC(C)C12CC[C@@](C)(C2C1)O
NPC116135	SXYIRMFQILZOAM-GXTLMGRASA-N	n.a.	n.a.	456408	298.18	-4.628	3.497	3.624	5.0	0.0	46.15	1.0	5.0	InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16-/m1/s1	SXYIRMFQILZOAM-GXTLMGRASA-N	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC)O[C@H]3[C@]42[C@H]1CCC(C)(O3)OO4
NPC116139	Pseudolaric Acid C	n.a.	CHEMBL225131	6440704	390.17	-3.205	0.114	0.922	7.0	2.0	110.13	5.0	3.0	InChI=1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1	RBXVTEUAOTYIME-GPGKBOPFSA-N	COC(=O)C1=CC[C@@]23[C@@](CC1)(O)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C
NPC11614	JGKMDLIITSKWAD-VSUHMYSYSA-N	n.a.	n.a.	91747401	220.18	-4.284	3.789	4.358	1.0	0.0	9.23	0.0	3.0	InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12+,13?,15+/m1/s1	JGKMDLIITSKWAD-VSUHMYSYSA-N	CC1=CC2[C@@]3(CC1)[C@H](C)CC[C@H]3C(C)(C)O2
NPC116140	YGHHWSRCTPQFFC-YSCNKMLASA-N	n.a.	n.a.	123133484	457.16	-1.154	-1.11	-1.221	12.0	7.0	202.32	7.0	3.0	InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+/m0/s1	YGHHWSRCTPQFFC-YSCNKMLASA-N	c1ccc(cc1)[C@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC116146	Colubrinic Acid	n.a.	CHEMBL470503	21672700	470.34	-3.428	4.461	4.341	4.0	2.0	74.6	3.0	5.0	InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/p-1/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1	SLWJVQQNDGLXTK-IMBMMKFRSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H]([C@@H](C=O)[C@]43C)O)[C@@H]12)C(=O)[O-]
NPC116161	QSIASPXMKRQPDR-DDVRDOFFSA-N	n.a.	n.a.	101936590	438.32	-4.606	3.888	3.927	4.0	0.0	49.74	4.0	4.0	InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,11,14,18-19,21-23H,9-10,12-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,21-,22-,23-,27+,28+/m0/s1	QSIASPXMKRQPDR-DDVRDOFFSA-N	C/C=C(\C)/C(=NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]3CC[C@H]2C1=O)[C@H](C)N(C)C)O
NPC116168	RRYTXWAMRRHHAA-UMBUOUCESA-N	n.a.	n.a.	21635708	302.22	-4.41	3.299	4.047	2.0	1.0	29.46	0.0	6.0	InChI=1S/C20H30O2/c1-16(2)14-5-7-18-9-8-17(3,12-18)6-4-15(18)19(14)10-11-20(16,21)22-13-19/h8-9,14-15,21H,4-7,10-13H2,1-3H3/t14-,15-,17-,18+,19+,20-/m0/s1	RRYTXWAMRRHHAA-UMBUOUCESA-N	CC1(C)[C@@H]2CC[C@@]34C=C[C@](C)(CC[C@@H]4[C@]42CC[C@]1(O)OC4)C3
NPC116170	QOKHDJUJQRSHRZ-SZCFVHRKSA-N	n.a.	n.a.	5318665	616.11	-4.732	0.427	1.554	16.0	10.0	277.27	7.0	5.0	InChI=1S/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t14-,17-,18+,19-,21+/m0/s1	QOKHDJUJQRSHRZ-SZCFVHRKSA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)OS(=O)(=O)O)O)OS(=O)(=O)O)[O-])[O-])[O-]
NPC116178	Gravacridondiolmonomethyl Ether	5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one	CHEMBL560820	5317837	355.14	-4.242	2.337	2.596	6.0	2.0	80.92	3.0	4.0	InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3	YYTVGIBSAJVHGD-UHFFFAOYSA-N	CC(COC)(C1Cc2c(cc(c3c2n(C)c2ccccc2c3=O)O)O1)O
NPC116190	ZCKYJHDZQINADF-UHFFFAOYSA-N	n.a.	n.a.	91602664	434.1	-3.609	2.277	5.032	8.0	3.0	126.43	5.0	4.0	InChI=1S/C24H18O8/c1-30-14-6-3-12(4-7-14)20-11-18(27)22-17(26)10-16(25)21(23(22)32-20)15-9-13(24(28)29)5-8-19(15)31-2/h3-11,25-26H,1-2H3,(H,28,29)/p-1	ZCKYJHDZQINADF-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c3cc(ccc3OC)C(=O)O)c2o1)[O-])O
NPC116199	ATWRMSDYUIIQMP-KSASGUHWSA-N	n.a.	n.a.	n.a.	568.14	-3.401	-0.166	-0.422	15.0	9.0	253.13	8.0	4.0	InChI=1S/C25H28O15/c26-12-4-1-9(5-14(12)28)17(30)18(31)11-3-2-10(6-13(11)27)39-25-23(36)21(34)20(33)16(40-25)8-38-24-22(35)19(32)15(29)7-37-24/h1-6,15-16,19-29,32-36H,7-8H2/t15-,16-,19+,20-,21+,22-,23-,24+,25-/m1/s1	ATWRMSDYUIIQMP-KSASGUHWSA-N	c1cc(c(cc1C(=O)C(=O)c1ccc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O)O
NPC116216	DQLVIRKZAZZWMC-RBSFLKMASA-N	n.a.	n.a.	23424936	748.4	-4.07	2.274	3.812	13.0	3.0	164.74	9.0	7.0	InChI=1S/C17H22O3/c1-10-7-13-8-12-5-6-19-16(12)17(3,4)14(13)9-15(10)20-11(2)18/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15-/m1/s1	DQLVIRKZAZZWMC-RBSFLKMASA-N	CC1=C[C@@H]2Cc3ccoc3C(C)(C)[C@@H]2C[C@H]1OC(=O)C
NPC116229	Plantagineoside A	1,7-bis[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptan-3-one	CHEMBL2159605	71453290	654.25	-2.634	-0.322	-0.549	15.0	10.0	256.29	14.0	4.0	InChI=1S/C31H42O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,22-33,35-42H,1-5,8,13-14H2/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1	AHSFPZHWAFXABZ-GNZBLXBPSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCCCC(=O)CCc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC116230	NEDHMGGDODFBIE-VNWXRZPYSA-N	n.a.	n.a.	101944737	404.18	-4.413	1.932	2.381	7.0	0.0	88.13	2.0	5.0	InChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15-,18-,19-,20-,21+,22+/m0/s1	NEDHMGGDODFBIE-VNWXRZPYSA-N	CC(=O)O[C@@]1(C)C(=O)[C@@H]2[C@H]3[C@](C)(CCC[C@]3(C)[C@@]31CC[C@]1(C=COC1)O3)C(=O)O2
NPC116232	BLUFKOASZPTGNZ-GUFYHEMZSA-N	n.a.	n.a.	n.a.	317.13	-3.003	1.799	1.586	6.0	0.0	72.91	7.0	2.0	InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8+/t15-,16-/m1/s1	BLUFKOASZPTGNZ-GUFYHEMZSA-N	CC(=O)O[C@@H]1CN(C[C@H]1OC(=O)C)C(=O)/C=C/c1ccccc1
NPC116238	Clausine L	methyl 2-methoxy-9H-carbazole-3-carboxylate	CHEMBL2037029	24898872	255.09	-5.154	3.507	3.363	4.0	1.0	51.32	3.0	3.0	InChI=1S/C15H13NO3/c1-18-14-8-13-10(7-11(14)15(17)19-2)9-5-3-4-6-12(9)16-13/h3-8,16H,1-2H3	BYDOYRHWHKPKQP-UHFFFAOYSA-N	COC(=O)c1cc2c(cc1OC)[nH]c1c2cccc1
NPC116262	YKIAOKGXYJGHEC-NTEUORMPSA-N	n.a.	n.a.	n.a.	364.19	-4.194	3.077	3.797	6.0	2.0	85.22	10.0	1.0	InChI=1S/C20H28O6/c1-13(2)7-6-8-14(3)9-10-26-16-11-17(24-4)20(25-5)19(23)18(16)15(22)12-21/h7,9,11,21,23H,6,8,10,12H2,1-5H3/b14-9+	YKIAOKGXYJGHEC-NTEUORMPSA-N	CC(=CCC/C(=C/COc1cc(c(c(c1C(=O)CO)O)OC)OC)/C)C
NPC116272	BUWDKAOCACVEON-UHFFFAOYSA-N	n.a.	n.a.	44258710	314.08	-3.71	2.566	3.283	6.0	3.0	100.13	2.0	3.0	InChI=1S/C17H14O6/c1-8-7-11(19)13(20)12-14(21)17(22-2)16(23-15(8)12)9-3-5-10(18)6-4-9/h3-7,18-20H,1-2H3	BUWDKAOCACVEON-UHFFFAOYSA-N	Cc1cc(c(c2c(=O)c(c(c3ccc(cc3)O)oc12)OC)O)O
NPC116280	KNZSXKKCTOYLSV-JPHOUZCVSA-N	n.a.	n.a.	101400564	902.49	-3.162	2.134	1.853	18.0	11.0	287.14	12.0	8.0	InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1	KNZSXKKCTOYLSV-JPHOUZCVSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC116285	ALYPJDVVTYTPDW-FBINCNKYSA-N	n.a.	n.a.	n.a.	624.5	-5.33	4.779	8.799	7.0	5.0	123.52	28.0	2.0	InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31-,32+,33+,34-,35+,36-/m0/s1	ALYPJDVVTYTPDW-FBINCNKYSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H]([C@H](CCCCCC[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O)O1)O
NPC116287	NSISJFFVIMQBRN-BYPYZUCNSA-N	n.a.	n.a.	2733813	378.17	-3.097	-0.076	0.763	7.0	4.0	120.36	2.0	4.0	InChI=1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m0/s1	NSISJFFVIMQBRN-BYPYZUCNSA-N	C1CC(=O)O[C@@H]1CO
NPC116295	GUUHFMWKWLOQMM-QINSGFPZSA-N	n.a.	n.a.	1715135	216.15	-4.869	4.142	4.789	1.0	0.0	17.07	7.0	1.0	InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12-	GUUHFMWKWLOQMM-QINSGFPZSA-N	CCCCCC/C(=C/c1ccccc1)/C=O
NPC116299	XPPYVZZOGZYFJV-URQMRUQKSA-N	n.a.	n.a.	5316138	400.15	-4.533	3.204	2.605	7.0	0.0	92.04	5.0	4.0	InChI=1S/C22H24O7/c1-13-7-9-21(19(24)27-3)15(18(23)26-2)5-4-6-17(21)22(13)11-16(29-20(22)25)14-8-10-28-12-14/h4-6,8,10,12-13,16-17H,7,9,11H2,1-3H3/t13?,16?,17-,21?,22+/m0/s1	XPPYVZZOGZYFJV-URQMRUQKSA-N	CC1CCC2(C(=CC=C[C@@H]2[C@]21CC(c1ccoc1)OC2=O)C(=O)OC)C(=O)OC
NPC116315	CBLYMGCSIKNWSM-GIEVWACTSA-N	n.a.	n.a.	n.a.	634.26	-3.08	0.272	1.444	13.0	5.0	205.72	6.0	6.0	InChI=1S/C55H98O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(57)62-52-48(38-56)61-53(51(59)50(52)58)60-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h29,39-41,43-48,50-53,56,58-59H,8-28,30-38H2,1-7H3/t40-,41-,43+,44+,45-,46+,47+,48-,50-,51-,52-,53-,54+,55-/m1/s1	CBLYMGCSIKNWSM-GIEVWACTSA-N	CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@H]23)C1
NPC116317	YDDUMTOHNYZQPO-BBLPPJRLSA-N	n.a.	n.a.	465405	516.13	-1.923	0.306	1.654	12.0	7.0	211.28	9.0	3.0	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19-,20-,23-,25+/m1/s1	YDDUMTOHNYZQPO-BBLPPJRLSA-N	c1cc(c(cc1C=CC(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)O)O
NPC116338	UODXCYZDMHPIJE-UHFFFAOYSA-N	n.a.	n.a.	10353	156.15	-2.346	3.199	3.033	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3	UODXCYZDMHPIJE-UHFFFAOYSA-N	CC1CCC(CC1)C(C)(C)O
NPC116349	OJLLODMRNXRZIT-UHFFFAOYSA-N	n.a.	n.a.	5315819	235.08	-1.794	0.994	0.851	5.0	1.0	60.69	2.0	2.0	InChI=1S/C12H13NO4/c1-13-5-4-7-6-8(16-2)10(14)11(17-3)9(7)12(13)15/h4-6,14H,1-3H3	OJLLODMRNXRZIT-UHFFFAOYSA-N	Cn1ccc2cc(c(c(c2c1=O)OC)O)OC
NPC116350	UCNIUVSOJLHWRM-DPBQVHGISA-N	n.a.	n.a.	14543701	388.35	-3.635	3.673	4.187	3.0	1.0	26.71	4.0	4.0	InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1	UCNIUVSOJLHWRM-DPBQVHGISA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12CO)N(C)C)N(C)C
NPC116361	LOHPNXPOCRDJSL-JZYZLOROSA-N	n.a.	n.a.	88134720	942.52	-2.799	3.108	2.494	18.0	11.0	294.98	11.0	8.0	InChI=1S/C48H78O18/c1-21(2)22-10-15-48(43(60)66-42-39(59)36(56)33(53)26(64-42)20-61-40-37(57)34(54)31(51)24(18-49)62-40)17-16-46(6)23(30(22)48)8-9-28-45(5)13-12-29(44(3,4)27(45)11-14-47(28,46)7)65-41-38(58)35(55)32(52)25(19-50)63-41/h22-42,49-59H,1,8-20H2,2-7H3/t22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,45-,46+,47+,48-/m0/s1	LOHPNXPOCRDJSL-JZYZLOROSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]12)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC116366	Kojic Acid	5-hydroxy-2-(hydroxymethyl)pyran-4-one	CHEMBL287556	3840	142.03	-0.099	-0.069	-0.878	4.0	2.0	70.67	1.0	1.0	InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2	BEJNERDRQOWKJM-UHFFFAOYSA-N	c1c(CO)occ(c1=O)O
NPC116368	LJFQTUKKYWDRAT-UHFFFAOYSA-N	n.a.	n.a.	251690	494.18	-4.095	0.336	1.128	11.0	2.0	162.73	4.0	5.0	InChI=1S/C8H8O3/c1-5-2-6(10)3-8(11)7(5)4-9/h2-4,10-11H,1H3	LJFQTUKKYWDRAT-UHFFFAOYSA-N	Cc1cc(cc(c1C=O)O)O
NPC116369	BEJNERDRQOWKJM-UHFFFAOYSA-M	n.a.	n.a.	25202640	142.03	-0.099	-0.069	-0.878	4.0	2.0	70.67	1.0	1.0	InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2/p-1	BEJNERDRQOWKJM-UHFFFAOYSA-M	c1c(CO)occ(c1=O)[O-]
NPC116372	WZOZWDIIJSJYPV-XJKSGUPXSA-N	n.a.	n.a.	10839820	522.96	-2.263	0.492	0.558	10.0	3.0	135.55	9.0	2.0	InChI=1S/C16H19Br2N3O7/c1-26-12-9(17)5-16(13(23)11(12)18)6-10(21-28-16)14(24)20-7-8(22)3-4-19-15(25)27-2/h5,13,23H,3-4,6-7H2,1-2H3,(H,19,25)(H,20,24)/t13-,16+/m0/s1	WZOZWDIIJSJYPV-XJKSGUPXSA-N	COC1=C([C@@H]([C@@]2(C=C1Br)CC(=NO2)C(=O)NCC(=O)CCN=C(O)OC)O)Br
NPC116377	2,5-Imino-2,5,6-Trideoxy-D-Manno-Heptitol	(2R,3R,4R,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol	CHEMBL407337	10374978	177.1	-0.068	-1.926	-2.143	5.0	5.0	92.95	3.0	1.0	InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5-,6-,7-/m1/s1	AGFACLQFIYFFOI-DBRKOABJSA-N	C(CO)[C@@H]1[C@H]([C@@H]([C@@H](CO)N1)O)O
NPC116387	IUFQZPBIRYFPFD-UHFFFAOYSA-N	n.a.	n.a.	61199	142.06	-0.791	1.535	1.388	3.0	2.0	53.6	1.0	1.0	InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3	IUFQZPBIRYFPFD-UHFFFAOYSA-N	CCC1C(=C(C(=O)O1)O)C
NPC116391	CMVYWFJFAHQVQP-PFGOOLOPSA-N	n.a.	n.a.	134715223	450.12	-3.777	0.019	0.283	11.0	8.0	197.37	3.0	4.0	InChI=1S/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13-,14-,17-,18+,19-,21+/m1/s1	CMVYWFJFAHQVQP-PFGOOLOPSA-N	c1cc(c(cc1[C@H]1CC(=O)c2c(cc(c(c2O1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC116392	YSRDCKQXNRQPTP-LAXMEKGTSA-N	n.a.	n.a.	11968896	581.27	-0.248	-1.518	-3.319	19.0	17.0	347.43	9.0	3.0	InChI=1S/C21H39N7O12/c1-26-9-14(35)11(32)5(2-29)38-16(9)7-18(39-6(3-30)21(7,37)4-31)40-17-10(28-20(24)25)12(33)8(27-19(22)23)13(34)15(17)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7?,8+,9-,10+,11-,12-,13+,14-,15-,16?,17+,18-,21?/m0/s1	YSRDCKQXNRQPTP-LAXMEKGTSA-N	CN[C@H]1[C@@H]([C@H]([C@H](CO)OC1C1[C@@H](O[C@@H](CO)C1(C=O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H]([C@@H]1O)O)NC(=N)N)O)NC(=N)N)O)O
NPC116393	PKBUZKXTOSRKKX-MUNMXRCNSA-N	n.a.	n.a.	11050344	612.31	-3.524	0.831	0.556	12.0	7.0	195.6	7.0	6.0	InChI=1S/C31H48O12/c1-15-10-30-8-5-19-28(2,20(30)9-17(33)16(15)11-30)6-4-7-29(19,3)27(38)43-25-23(36)22(35)21(34)18(42-25)12-40-26-24(37)31(39,13-32)14-41-26/h16-26,32-37,39H,1,4-14H2,2-3H3/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,28-,29-,30-,31-/m1/s1	PKBUZKXTOSRKKX-MUNMXRCNSA-N	C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]5[C@@H]([C@@](CO)(CO5)O)O)O4)O)O)O)[C@@H]3C[C@H]([C@@H]1C2)O
NPC116403	KECRQSRAHLUNQU-ILTWLPKVSA-N	n.a.	n.a.	5281500	516.2	-2.365	1.033	0.726	10.0	1.0	137.96	10.0	4.0	InChI=1S/C27H32O10/c1-6-16(10-28)25(31)33-11-17(7-2)26(32)36-19-9-27(12-34-27)22-18(35-15(5)29)8-13(3)20(22)23-21(19)14(4)24(30)37-23/h6-8,18-23,28H,4,9-12H2,1-3,5H3/b16-6+,17-7+/t18-,19-,20+,21-,22-,23-,27+/m1/s1	KECRQSRAHLUNQU-ILTWLPKVSA-N	C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@@H](C=C(C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)OC(=O)C
NPC116406	YBXGACGRJWDKHC-UHFFFAOYSA-N	n.a.	n.a.	5318373	302.08	-3.693	2.787	3.023	6.0	1.0	78.13	3.0	3.0	InChI=1S/C16H14O6/c1-19-8-4-10(17)15-14(5-8)22-11-7-13(21-3)12(20-2)6-9(11)16(15)18/h4-7,17H,1-3H3	YBXGACGRJWDKHC-UHFFFAOYSA-N	COc1cc(c2c(c1)oc1cc(c(cc1c2=O)OC)OC)O
NPC116413	WXOXKGLRHFVTBW-IIKQOSCHSA-N	n.a.	n.a.	14891040	582.18	-4.439	2.864	4.038	8.0	0.0	105.2	11.0	4.0	InChI=1S/C28H39BrO8/c1-15(30)34-13-25(29)26(5)8-7-20-19(10-26)22(36-17(3)32)9-24-27(20,6)12-23(37-18(4)33)21-11-28(21,24)14-35-16(2)31/h7,19,21-25H,8-14H2,1-6H3/t19-,21+,22-,23-,24+,25+,26+,27+,28-/m1/s1	WXOXKGLRHFVTBW-IIKQOSCHSA-N	CC(=O)OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@@H](C[C@H]1[C@@]2(C)C[C@H]([C@@H]2C[C@]12COC(=O)C)OC(=O)C)OC(=O)C)Br
NPC116418	LKYOLPWSGNGKSH-ZWKOTPCHSA-N	n.a.	n.a.	25209868	410.35	-6.867	6.292	7.415	1.0	1.0	20.23	2.0	4.0	InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18+/m0/s1	LKYOLPWSGNGKSH-ZWKOTPCHSA-N	C=CCc1cc(ccc1O)c1cc(ccc1O)[C@H]([C@H](CO)O)O
NPC116419	WQADSKJNOTZWML-UHFFFAOYSA-N	n.a.	n.a.	542298	144.15	-2.321	3.025	3.268	1.0	1.0	20.23	5.0	0.0	InChI=1S/C9H20O/c1-4-5-6-7-8(2)9(3)10/h8-10H,4-7H2,1-3H3	WQADSKJNOTZWML-UHFFFAOYSA-N	CCCCCC(C)C(C)O
NPC11642	OISZCFMVBRTVHR-UHFFFAOYSA-N	n.a.	n.a.	5318847	322.17	-1.471	1.469	0.251	4.0	0.0	44.65	1.0	7.0	InChI=1S/C20H22N2O2/c1-3-19-11-22(2,23)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-24-17/h3-7,12,14,16-17H,1,8-11H2,2H3	OISZCFMVBRTVHR-UHFFFAOYSA-N	C=CC12CN(=O)(C)C3CC42c2ccccc2N=C4C2CC1C3CO2
NPC116424	QYYCNBNXSCGWDD-MNTQEWSBSA-N	n.a.	n.a.	n.a.	277.13	-1.692	1.716	1.846	5.0	1.0	66.84	8.0	1.0	InChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45)/t30-,31-,34-,35+,36-,37+/m1/s1	QYYCNBNXSCGWDD-MNTQEWSBSA-N	CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CS(=O)(=O)O)O1)O)O)O)OC(=O)CCCCCCCCCCCCC
NPC116427	CQNNGKUJKJXDCO-UHFFFAOYSA-N	n.a.	n.a.	5317134	250.16	-2.824	1.855	2.321	3.0	1.0	49.83	2.0	3.0	InChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17)	CQNNGKUJKJXDCO-UHFFFAOYSA-N	CC1CCC(C(=C)C(=O)O)C2C1CCC1(C)C2O1
NPC116432	XRVKVNPMLQRAQW-UHFFFAOYSA-N	n.a.	n.a.	6420803	320.24	-6.959	4.569	6.928	3.0	0.0	35.53	17.0	0.0	InChI=1S/C17H36O3S/c1-3-5-7-8-9-10-11-12-13-14-15-17-20-21(18)19-16-6-4-2/h3-17H2,1-2H3	XRVKVNPMLQRAQW-UHFFFAOYSA-N	CCCCCCCCCCCCCOS(=O)OCCCC
NPC116433	GVECAQZXEMZIGZ-OXUJBKPGSA-N	n.a.	n.a.	168709	364.19	-4.189	1.602	1.695	6.0	3.0	96.22	0.0	5.0	InChI=1S/C20H28O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-16,21-23H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,16+,19?,20-/m0/s1	GVECAQZXEMZIGZ-OXUJBKPGSA-N	C=C1[C@H]2C[C@@H]([C@@H]3C(C2)([C@@H]1O)C(=O)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)OC[C@@]312)O
NPC116452	CSKINCSXMLCMAR-ZETOZRRWSA-N	n.a.	n.a.	91746471	204.19	-5.655	4.19	4.933	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,15+/m1/s1	CSKINCSXMLCMAR-ZETOZRRWSA-N	C[C@@H]1CCC2=C1C[C@@H]1CC[C@]2(C)C1(C)C
NPC116458	Kaempferol 3-O-Beta-D-Galactopyranosyl-7-O-Alpha-L-Rhamnopyranoside	5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	CHEMBL1929192	57390614	594.16	-4.213	-0.136	0.23	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1	JYXSWDCPHRTYGU-VYARGGPUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC116461	FPZMKWNKHQRDMW-SETNVNAPSA-N	n.a.	n.a.	102106320	596.3	-4.063	2.766	3.439	9.0	1.0	125.43	8.0	6.0	InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30?,33-,34-/m0/s1	FPZMKWNKHQRDMW-SETNVNAPSA-N	C[C@@H](CCCOC(=O)C)C1=C(C)C[C@@H]2[C@H]([C@@H]1O)[C@@]1(C[C@]34[C@@H](C)C[C@H]5[C@H](CC3=C(C)[C@H]1C4OC(=O)C)C(=C)C(=O)O5)C(=O)O2
NPC116465	Thaligosine	n.a.	CHEMBL443881	179390	638.3	-5.248	3.798	6.021	9.0	1.0	82.09	4.0	8.0	InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1	QAFGBLDGRLFICB-VMPREFPWSA-N	CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1C)c(c(c(c2O3)OC)OC)O)OC)OC
NPC116467	OJECHLISLNGTRS-HFKOZYHYSA-N	n.a.	n.a.	101316814	206.09	-2.471	-0.628	0.569	3.0	0.0	51.21	0.0	2.0	InChI=1S/C12H14O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-7,11,15H,5H2,1-2H3/t7-,11-,12+/m1/s1	OJECHLISLNGTRS-HFKOZYHYSA-N	C[C@@H]1CC(=O)C=C2C(=O)C=C[C@H]([C@@]12C)O
NPC116474	POQICXMTUPVZMX-WNJKXWAASA-N	n.a.	n.a.	5748554	418.09	-4.092	0.877	1.405	10.0	6.0	170.05	4.0	4.0	InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m1/s1	POQICXMTUPVZMX-WNJKXWAASA-N	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO)O1)O)O)O
NPC11648	GYFFKZTYYAFCTR-DUXPYHPUSA-N	n.a.	n.a.	5315599	354.1	-1.512	0.027	0.19	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+	GYFFKZTYYAFCTR-DUXPYHPUSA-N	c1cc(c(cc1/C=C/C(=O)OC1C(CC(CC1O)(C(=O)O)O)O)O)O
NPC116484	VAXNJGHUQUHOGC-ZDLAQBPYSA-N	n.a.	n.a.	5316973	448.06	-4.849	0.074	-0.018	12.0	5.0	189.26	3.0	5.0	InChI=1S/C20H16O12/c1-28-15-7(21)2-5-11-10-6(19(27)32-17(11)15)3-9(13(24)16(10)31-18(5)26)30-20-14(25)12(23)8(22)4-29-20/h2-3,8,12,14,20-25H,4H2,1H3/t8-,12+,14-,20+/m1/s1	VAXNJGHUQUHOGC-ZDLAQBPYSA-N	COc1c(cc2c3c4c(cc(c(c4oc2=O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)c(=O)oc13)O
NPC116497	FKLMABCAWHPKCD-LTKKINRQSA-N	n.a.	n.a.	n.a.	454.34	-5.708	5.419	5.743	3.0	0.0	43.37	0.0	6.0	InChI=1S/C30H46O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-21,23-24H,8-16H2,1-7H3/t17-,18+,19-,20+,21-,23+,24+,27+,28-,29-,30+/m1/s1	FKLMABCAWHPKCD-LTKKINRQSA-N	C[C@@H]1CC[C@]23CC[C@]4(C)[C@@H]([C@@H](C[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]45C)OC3=O)[C@@H]2[C@H]1C
NPC116502	JSNIXUNQFVQSSK-UHFFFAOYSA-N	n.a.	n.a.	564371	190.17	-5.164	4.356	5.436	0.0	0.0	0.0	7.0	0.0	InChI=1S/C14H22/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h4,7-8,11-13H,1,5-6,9-10H2,2-3H3	JSNIXUNQFVQSSK-UHFFFAOYSA-N	C=CCCC=CCCC=CC=C(C)C
NPC116503	ABEASKLJNCROIZ-AXUOBQJMSA-N	n.a.	n.a.	443730	331.18	-2.453	2.608	2.092	5.0	0.0	40.16	3.0	4.0	InChI=1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/t14-,17-,18-,19+/m1/s1	ABEASKLJNCROIZ-AXUOBQJMSA-N	CN1CCC2=CC[C@@H]3[C@@H](c4cc(c(cc4[C@@H](OC)O3)OC)OC)[C@H]12
NPC116517	XUHLIQGRKRUKPH-ULHQUTTKSA-N	n.a.	n.a.	51399534	177.05	-0.936	-1.536	-2.863	4.0	3.0	86.38	5.0	0.0	InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1	XUHLIQGRKRUKPH-ULHQUTTKSA-N	C=CC[S@](=O)C[C@@H](C(=O)O)N
NPC116519	Koumine	n.a.	CHEMBL522743	44583834	306.17	-3.775	2.753	2.698	3.0	0.0	24.83	1.0	7.0	InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1	VTLYEMHGPMGUOT-XMHJOAAQSA-N	C=C[C@]12CN(C)[C@@H]3[C@@H]4[C@H]1C[C@@H](C1=Nc5c([C@]21C3)cccc5)OC4
NPC116520	SZCBXWMUOPQSOX-NLNQYMAJSA-N	n.a.	n.a.	5282218	600.42	-4.632	3.854	5.207	4.0	2.0	65.52	10.0	4.0	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1	SZCBXWMUOPQSOX-NLNQYMAJSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(/C)\C=C\[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O
NPC116537	ZBIMPJVCGBNHTP-USVFZQIKSA-N	n.a.	n.a.	11366541	922.26	-4.74	4.46	7.965	13.0	10.0	229.99	6.0	12.0	InChI=1S/C56H42O13/c57-30-8-1-25(2-9-30)46-49-40(19-35(62)22-42(49)65)52-51-41(53(46)66)21-37(64)24-45(51)69-56(52)28-7-14-43-38(17-28)48(55(67-43)27-5-12-32(59)13-6-27)39-20-36(63)23-44-50(39)47(29-15-33(60)18-34(61)16-29)54(68-44)26-3-10-31(58)11-4-26/h1-24,46-48,52-66H/t46-,47-,48+,52-,53-,54+,55+,56+/m1/s1	ZBIMPJVCGBNHTP-USVFZQIKSA-N	c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc(cc3O[C@H]2c2ccc3c(c2)[C@@H](c2cc(cc4c2[C@@H](c2cc(cc(c2)O)O)[C@H](c2ccc(cc2)O)O4)O)[C@H](c2ccc(cc2)O)O3)O)[C@H]1O)O
NPC116538	IFQDEJFBZLWXHW-LCGRZRGJSA-N	n.a.	n.a.	n.a.	388.14	-1.475	0.254	0.039	10.0	4.0	144.14	5.0	3.0	InChI=1S/C17H24O10/c1-3-7-11-8(15(22)24-6-10(11)23-2)5-25-16(7)27-17-14(21)13(20)12(19)9(4-18)26-17/h3,5,7,9-14,16-21H,1,4,6H2,2H3/t7-,9-,10+,11+,12-,13+,14-,16+,17+/m1/s1	IFQDEJFBZLWXHW-LCGRZRGJSA-N	C=C[C@@H]1[C@H]2C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC[C@@H]2OC
NPC116543	Eupacunolin	[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate	CHEMBL489985	5317283	420.18	-1.682	0.965	0.686	8.0	2.0	119.36	6.0	2.0	InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6+,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1	ZFUOPNBNUOUKMM-XJKPZWMGSA-N	C/C=C(/C(=O)O[C@@H]1/C=C(/C)\[C@@H](O)C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)\C
NPC116545	LDBBMLXDYNZJSP-KGMNEAJASA-N	n.a.	n.a.	n.a.	458.18	-2.597	0.818	0.698	11.0	5.0	156.53	9.0	3.0	InChI=1S/C21H30O11/c1-4-5-11-6-7-12(13(8-11)27-2)31-19-17(24)16(23)15(22)14(32-19)9-29-20-18(25)21(26,28-3)10-30-20/h4,6-8,14-20,22-26H,1,5,9-10H2,2-3H3/t14-,15-,16+,17-,18+,19-,20-,21+/m1/s1	LDBBMLXDYNZJSP-KGMNEAJASA-N	C=CCc1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO2)(O)OC)O)O1)O)O)O
NPC116550	FRCCTBPYYAMKIB-NPUWCUHJSA-N	n.a.	n.a.	n.a.	662.18	-4.915	1.354	2.01	16.0	6.0	241.11	9.0	5.0	InChI=1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11-,12-,21-,22-,24+,25-,27+,29+,30+,31-/m0/s1	FRCCTBPYYAMKIB-NPUWCUHJSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)OC(=O)C)OC(=O)C)O)O)O)O
NPC116560	YJRWQNIRFXVBRB-URLMMPGGSA-N	n.a.	n.a.	9851833	710.33	-3.525	2.727	7.613	12.0	7.0	211.28	15.0	3.0	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1	YJRWQNIRFXVBRB-URLMMPGGSA-N	CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@@H]1c2c(CCN1C)cc(c(c2O3)O)OC)OC)OC
NPC116562	2-(3,5-Dibromo-4-Methoxyphenyl)Acetic Acid	2-(3,5-dibromo-4-methoxyphenyl)acetic acid	CHEMBL394119	10734734	321.88	-3.251	2.53	2.874	3.0	1.0	46.53	3.0	1.0	InChI=1S/C9H8Br2O3/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)	PXJNCNLURDNKJO-UHFFFAOYSA-N	COc1c(cc(cc1Br)CC(=O)O)Br
NPC116575	Blumiolide-B	(4E,4aS,8S,11aR)-8-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one	CHEMBL517297	11645658	332.2	-2.927	2.343	2.477	4.0	2.0	66.76	2.0	2.0	InChI=1S/C20H28O4/c1-13-7-9-16-15(6-5-11-20(3,4)23)12-24-19(22)18(16)14(2)8-10-17(13)21/h5-6,11,16-18,21,23H,1-2,7-10,12H2,3-4H3/b11-5+,15-6-/t16-,17+,18+/m1/s1	JSQQYBKNOUUYPJ-JBPXYRHBSA-N	C=C1CC[C@@H]2/C(=C\C=C\C(C)(C)O)/COC(=O)[C@H]2C(=C)CC[C@@H]1O
NPC116582	DOBIBZDFHDCVHA-QZQKEFPXSA-N	n.a.	n.a.	n.a.	692.47	-4.861	3.887	5.615	12.0	1.0	142.63	9.0	2.0	InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25+,26-,27+,28+,29-,30+,31+/m1/s1	DOBIBZDFHDCVHA-QZQKEFPXSA-N	CCCCC[C@H]1[C@H](C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CC)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](C(C)C)C(=O)O1)O
NPC116593	SGBLZTLTOQYIDO-CZWIXHKBSA-N	n.a.	n.a.	n.a.	474.33	-5.16	6.39	5.878	5.0	1.0	80.67	8.0	4.0	InChI=1S/C23H35NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h10,12,14-15,18-21H,6-9,11,13H2,1-5H3/t15-,18-,19+,20-,21-,22-,23+/m0/s1	SGBLZTLTOQYIDO-CZWIXHKBSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
NPC116595	FHEZONATBQHEDB-XANOUDBCSA-N	n.a.	n.a.	14164972	250.16	-2.208	1.085	2.349	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)12-11(17)13(15(8,9)4)14(2,3)18-12/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1	FHEZONATBQHEDB-XANOUDBCSA-N	C[C@@H]1CCC=C2C(=O)[C@@H]3[C@H]([C@@H](C(C)(C)O3)[C@@]12C)O
NPC116603	JXEGMONJOSAULB-NKNCGKRASA-N	n.a.	n.a.	5315501	366.17	-3.258	1.903	1.379	7.0	1.0	99.13	4.0	3.0	InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13-,14+,15-,16-,17+,19-/m1/s1	JXEGMONJOSAULB-NKNCGKRASA-N	C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@]2(C)[C@H](C[C@H]([C@@H]12)OC(=O)C)O)OC(=O)C
NPC116606	OYQJMHPQZBESFW-WNZMGZERSA-N	n.a.	n.a.	11968549	122.11	-3.751	3.565	3.786	0.0	0.0	0.0	0.0	1.0	InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2,1-9H3/t23-,24?,25?,26?,27+,28+,29?,30?,31+,32+,33+,34+,35-,36-,37+,38+,39+,40?,41+,42-,43-,45?,46?,47?,48?/m0/s1	OYQJMHPQZBESFW-WNZMGZERSA-N	CC(=CCCC(C)(C1CCC2(C)C1CCC1C3(C)CC(C(C(C)(C)C3CCC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC116607	VRIIDCOLNSFSHH-RZVNMNDVSA-N	n.a.	n.a.	n.a.	638.44	-3.709	3.833	3.752	9.0	7.0	160.07	7.0	5.0	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,34+,35+,36-/m0/s1	VRIIDCOLNSFSHH-RZVNMNDVSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC116612	NPBRJVGHXMYLEJ-QMMMGPOBSA-N	n.a.	n.a.	n.a.	436.08	-5.24	0.664	1.311	9.0	5.0	157.66	1.0	5.0	InChI=1S/C23H16O9/c1-8-10-5-13(26)14(27)6-16(10)31-17-7-15(28)19-20(29)21(30)22(32-23(19)18(8)17)9-2-3-11(24)12(25)4-9/h2-8,24-28,30H,1H3/t8-/m0/s1	NPBRJVGHXMYLEJ-QMMMGPOBSA-N	C[C@H]1c2cc(c(cc2Oc2cc(c3c(=O)c(c(c4ccc(c(c4)O)O)oc3c12)O)O)O)O
NPC116620	Ivalin	(3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one	CHEMBL1644108	65156	248.14	-3.551	1.585	1.937	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1	OVIILQQKQPCQTF-GGAZOKNXSA-N	O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1
NPC116622	5,6,9,10-Tetracarboxy-Benzo[B][1,8]Naphthyridin-10-Ium	benzo[b][1,8]naphthyridin-10-ium-5,6,9,10-tetracarboxylic acid	CHEMBL494069	44568607	357.04	-3.197	3.21	1.668	10.0	4.0	165.97	4.0	3.0	InChI=1S/C16H8N2O8/c19-13(20)7-3-4-8(14(21)22)11-9(7)10(15(23)24)6-2-1-5-17-12(6)18(11)16(25)26/h1-5H,(H3-,19,20,21,22,23,24,25,26)/p+1	FUODMOGKIDHLFS-UHFFFAOYSA-O	OC(=O)c1ccc(c2c1[n+](C(=O)O)c1c(c2C(=O)O)cccn1)C(=O)O
NPC116625	UJFQJDAESQJXTG-QDFQPQKRSA-N	n.a.	n.a.	3081953	332.2	-3.652	3.199	3.283	4.0	2.0	74.6	2.0	4.0	InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12?,13-,14+,15-,18-,19+,20?/m0/s1	UJFQJDAESQJXTG-QDFQPQKRSA-N	C=C1CC23CC1CC[C@H]2[C@]1(C)CCC[C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O
NPC116628	YHPOEIHWYRUVKC-YDFGWWAZSA-N	n.a.	n.a.	n.a.	782.6	-6.439	4.471	8.451	11.0	4.0	134.24	23.0	6.0	InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-13,20H,1-3H3/b6-4+,7-5+	YHPOEIHWYRUVKC-YDFGWWAZSA-N	C/C=C/c1ccc(c(c1)c1ccc(c(/C=C/C)c1)OC)O
NPC116631	STECJAGHUSJQJN-USLFZFAMSA-N	n.a.	n.a.	3000322	303.15	-2.092	0.87	1.24	5.0	1.0	62.3	5.0	4.0	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1	STECJAGHUSJQJN-USLFZFAMSA-N	CN1[C@@H]2CC(C[C@H]1[C@H]1[C@@H]2O1)OC(=O)[C@H](CO)c1ccccc1
NPC116632	4',7-Dimethoxy-5-Hydroxygenistein	5-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one	CHEMBL464433	5386259	298.08	-3.816	2.869	3.513	5.0	1.0	68.9	3.0	3.0	InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-12(21-2)7-14(18)16(15)17(13)19/h3-9,18H,1-2H3	DQNLRFRBAWCJHQ-UHFFFAOYSA-N	COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OC
NPC116639	Similan A	n.a.	CHEMBL1079330	44556882	400.3	-5.372	4.798	5.882	3.0	1.0	42.6	1.0	5.0	InChI=1S/C26H40O3/c1-23(2)10-7-11-24(3)18(23)8-12-25(4)19-14-17(27)16-9-13-29-21(16)22(28-6)26(19,5)15-20(24)25/h9,13,17-20,22,27H,7-8,10-12,14-15H2,1-6H3/t17-,18-,19-,20+,22+,24-,25-,26-/m0/s1	MRMQROGLXJNWRO-WOHKTHDMSA-N	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3C[C@@H](c4ccoc4[C@H]([C@@]3(C)C[C@H]21)OC)O
NPC116649	QMNWISYXSJWHRY-UHFFFAOYSA-N	n.a.	n.a.	500122	784.46	-2.538	1.683	1.23	14.0	9.0	228.22	7.0	8.0	InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3	QMNWISYXSJWHRY-UHFFFAOYSA-N	CC1(C)C(CCC23CC43CCC3(C)C(C(CC3(C)C4CC(C12)OC1C(C(C(C(CO)O1)O)O)O)O)C1(C)CCC(C(C)(C)O)O1)OC1C(C(C(CO1)O)O)O
NPC116657	CUSXWWXXAPEFHY-BJVFMGLVSA-N	n.a.	n.a.	102004929	528.2	-4.208	0.544	1.338	10.0	3.0	156.66	0.0	7.0	InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14?,15-,17-,18+,19?,23-,24+,25+,26-,27?,28+/m1/s1	CUSXWWXXAPEFHY-BJVFMGLVSA-N	C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)C3([C@H]4C(CC[C@]5(C(=O)O[C@]2(C)[C@@]15O3)O)[C@]1(C)C(=C[C@H]4O)C=CCC1=O)O
NPC11666	FNTJVYCFNVUBOL-ZUGPOPFOSA-N	n.a.	n.a.	5318759	462.08	-4.263	0.562	0.849	12.0	7.0	207.35	4.0	4.0	InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1	FNTJVYCFNVUBOL-ZUGPOPFOSA-N	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
NPC116679	JHJCHCSUEGPIGE-LBPRGKRZSA-N	n.a.	n.a.	12858404	194.17	-3.98	3.622	3.664	1.0	0.0	17.07	3.0	1.0	InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3/t12-/m0/s1	JHJCHCSUEGPIGE-LBPRGKRZSA-N	CC1=CCCC(C)(C)[C@H]1CCC(=O)C
NPC116683	Antiarotoxinin A	(4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one	CHEMBL1173656	46872818	408.25	-3.374	1.037	1.581	6.0	4.0	107.22	1.0	5.0	InChI=1S/C23H36O6/c1-19-7-3-14(24)11-22(19,27)9-5-16-15(19)4-8-20(2)17(6-10-23(16,20)28)21(26)12-18(25)29-13-21/h14-17,24,26-28H,3-13H2,1-2H3/t14-,15-,16+,17-,19+,20+,21+,22-,23-/m0/s1	ZLVFJNWHRCVCMX-PZLUUTJLSA-N	C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](CC[C@]21O)[C@]1(CC(=O)OC1)O)O)O
NPC11669	MDEFRVBQLGCTRF-XGBTXLNFSA-N	n.a.	n.a.	101044324	584.12	-4.887	1.199	2.829	14.0	8.0	236.81	6.0	5.0	InChI=1S/C28H24O14/c1-10-20(34)23(37)26(41-27(38)11-2-4-13(29)5-3-11)28(39-10)42-25-22(36)19-15(31)8-14(30)9-18(19)40-24(25)12-6-16(32)21(35)17(33)7-12/h2-10,20,23,26,28-35,37H,1H3/t10-,20-,23+,26+,28-/m0/s1	MDEFRVBQLGCTRF-XGBTXLNFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1ccc(cc1)O)O)O
NPC116696	CTAAUWPOAAIKLX-NUPIOWHLSA-N	n.a.	n.a.	n.a.	823.31	-4.401	1.497	3.332	17.0	1.0	226.45	12.0	6.0	InChI=1S/C42H49NO16/c1-21-16-17-28-27(15-12-18-43-28)38(51)53-19-40(8)29-31(54-23(3)45)35(56-25(5)47)41(20-52-22(2)44)34(58-37(50)26-13-10-9-11-14-26)30(48)33(57-36(21)49)39(6,7)42(41,59-40)32(29)55-24(4)46/h9-15,18,21,29-35,48H,16-17,19-20H2,1-8H3/t21-,29+,30-,31+,32+,33-,34-,35+,40-,41-,42-/m0/s1	CTAAUWPOAAIKLX-NUPIOWHLSA-N	C[C@H]1CCc2c(cccn2)C(=O)OC[C@@]2(C)[C@@H]3[C@H]([C@H]([C@]4(COC(=O)C)[C@H]([C@H]([C@@H](C(C)(C)[C@]4([C@@H]3OC(=O)C)O2)OC1=O)O)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC116697	DNLNYCCHXAULQA-QGHHPUGFSA-N	n.a.	n.a.	56956598	268.11	-5.273	3.626	3.881	3.0	0.0	35.53	0.0	4.0	InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17+/m1/s1	DNLNYCCHXAULQA-QGHHPUGFSA-N	C[C@@H]1C[C@]2(c3ccc4c(C)cccc4c3C(=O)O2)OC1
NPC116698	SHEMZXKUXGNYPP-KFQZITOESA-N	n.a.	n.a.	n.a.	608.17	-4.438	0.389	1.118	15.0	8.0	238.2	7.0	5.0	InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(42-16)43-26-20(33)17-14(30)7-13(38-2)8-15(17)41-25(26)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m0/s1	SHEMZXKUXGNYPP-KFQZITOESA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)OC)O)O)O)O)O1)O)O)O
NPC116707	JVYKIBAJVKEZSQ-HTVCTNPSSA-N	n.a.	n.a.	n.a.	317.27	-5.751	4.39	6.438	2.0	0.0	12.47	11.0	2.0	InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12-,13-,14+/m0/s1	JVYKIBAJVKEZSQ-HTVCTNPSSA-N	C1C[C@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@H]1C[C@H](CC[NH+]1C3)O
NPC116709	D-Alanine	(2R)-2-azaniumylpropanoate	CHEMBL66693	7311725;71080	89.05	0.535	-1.117	-2.805	3.0	3.0	63.32	1.0	0.0	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1	QNAYBMKLOCPYGJ-UWTATZPHSA-N	C[C@H](C(=O)O)N
NPC116711	VDYACOATPFOZIO-DYXDTQHNSA-N	n.a.	n.a.	10915273	356.16	-4.536	2.938	3.193	5.0	0.0	53.99	6.0	3.0	InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m0/s1	VDYACOATPFOZIO-DYXDTQHNSA-N	C=CCC1=C[C@@]2([C@@H](C)[C@H](c3ccc(c(c3)OC)OC)OC2=CC1=O)OC
NPC116717	Nimbin	n.a.	CHEMBL1774397	108058	540.24	-4.751	1.532	2.071	9.0	0.0	118.34	8.0	5.0	InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1	NHOIBRJOQAYBJT-IMGVWCFESA-N	CC1=C2[C@@H](C[C@H]1c1ccoc1)O[C@@H]1[C@@H]([C@H]3[C@@](C)(C=CC(=O)[C@]3(C)[C@@H](CC(=O)OC)[C@]21C)C(=O)OC)OC(=O)C
NPC116726	Ustusol A	(4R,4aS,7S,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one	CHEMBL1077415	44480213	268.17	-2.067	1.329	1.595	4.0	3.0	77.76	1.0	2.0	InChI=1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1	YMOQABSTCGJNMC-NZBPQXDJSA-N	OC[C@@]1(O)C(=CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C
NPC116727	NOPHMXNWLMLMCT-SUUYVHRFSA-N	n.a.	n.a.	n.a.	614.31	-3.75	2.881	4.101	10.0	3.0	144.28	11.0	6.0	InChI=1S/C34H46O10/c1-8-9-10-11-12-13-14-15-31-42-27-23-26-30(17-35,41-26)29(38)32(39)22(16-20(6)24(32)36)34(23,44-31)21(7)25(40-28(37)18(2)3)33(27,43-31)19(4)5/h12-16,18,21-23,25-27,29,35,38-39H,4,8-11,17H2,1-3,5-7H3/b13-12+,15-14+/t21-,22-,23+,25-,26+,27-,29-,30+,31-,32-,33+,34+/m1/s1	NOPHMXNWLMLMCT-SUUYVHRFSA-N	CCCCC/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)[C@H]([C@]3(C(=C)C)O1)OC(=O)C(C)C)O2)O)O)O5
NPC116742	(2Alpha,3Beta,17R*,18Beta)-23-O-(Cis-P-Coumaroyl)-19(18->17)-Abeo-28-Norolean-12-Ene-2,3,18-Triol	[(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL3104848	76313874	606.39	-4.487	4.585	6.086	6.0	4.0	107.22	5.0	6.0	InChI=1S/C38H54O6/c1-33(2)17-19-38(22-33)20-18-36(5)26(31(38)42)12-13-29-34(3)21-27(40)32(43)35(4,28(34)15-16-37(29,36)6)23-44-30(41)14-9-24-7-10-25(39)11-8-24/h7-12,14,27-29,31-32,39-40,42-43H,13,15-23H2,1-6H3/b14-9-/t27-,28-,29-,31-,32+,34+,35+,36-,37-,38-/m1/s1	SHTKYNKUOCCDOU-CRKCRZQWSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(COC(=O)/C=C\c6ccc(cc6)O)[C@@H]5CC[C@@]34C)O)O)[C@H]2O)C1
NPC116745	[(2R,3R,4R,5R,6S)-3,4-Diacetyloxy-6-[4-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]-2,3-Dihydroxyphenoxy]-5-Hydroxyoxan-2-Yl]Methyl Acetate	[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl acetate	CHEMBL463895	14861259	576.15	-3.032	0.512	1.558	14.0	5.0	215.58	12.0	3.0	InChI=1S/C27H28O14/c1-12(28)37-11-21-25(38-13(2)29)26(39-14(3)30)24(36)27(41-21)40-20-9-6-16(22(34)23(20)35)17(31)7-4-15-5-8-18(32)19(33)10-15/h4-10,21,24-27,32-36H,11H2,1-3H3/b7-4+/t21-,24-,25-,26-,27-/m1/s1	CKEPCIVNAQZGCM-IBLDPMEOSA-N	CC(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O
NPC116759	4-Demethyl-Epipodophyllotoxin-7'-O-Beta-D-Glucopyranoside	(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one	CHEMBL1778161	159949	562.17	-2.873	0.8	0.745	13.0	5.0	182.83	6.0	6.0	InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1	FOVRGQUEGRCWPD-BRLGUANISA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC116762	AESHPAQQBZWZMS-UHFFFAOYSA-N	n.a.	n.a.	549000	320.27	-6.61	4.936	7.276	2.0	0.0	26.3	16.0	0.0	InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3	AESHPAQQBZWZMS-UHFFFAOYSA-N	CCCCCCCCC=CCC=CCC=CCCCC(=O)OC
NPC116766	UXBDSTDTKIZOPD-ZZTNWBGSSA-N	n.a.	n.a.	24866959	966.52	-4.187	2.887	3.431	18.0	7.0	266.66	12.0	8.0	InChI=1S/C50H78O18/c1-24-34(55)38(67-43-40(65-26(3)53)36(57)30(22-62-43)64-25(2)52)37(58)41(63-24)68-39-35(56)29(54)21-61-42(39)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/m0/s1	UXBDSTDTKIZOPD-ZZTNWBGSSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)[C@]1(C)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OC(=O)C)O)OC(=O)C)O
NPC116769	MPZXOTRFHATPCS-ZFWWWQNUSA-N	n.a.	n.a.	n.a.	218.17	-5.427	4.788	4.683	1.0	0.0	13.14	0.0	3.0	InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15-/m0/s1	MPZXOTRFHATPCS-ZFWWWQNUSA-N	CC1(C)CCC[C@@]2(C)c3cocc3CC[C@@H]12
NPC116774	DQYTUBPKRGEWBN-OHGFMTMXSA-N	n.a.	n.a.	n.a.	672.29	-3.975	3.569	4.871	10.0	3.0	144.28	11.0	7.0	InChI=1S/C39H44O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h8-21,25,27,29,31-34,40,43-44H,2,6-7,22H2,1,3-5H3/b9-8?,11-10?,19-18+,20-15+/t25-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1	DQYTUBPKRGEWBN-OHGFMTMXSA-N	CCCC=CC=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)[C@H]([C@]3(C(=C)C)O1)OC(=O)/C=C/c1ccccc1)O2)O)O)O5
NPC116775	Kaempferol	3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL150	5280863	286.05	-3.624	2.233	2.656	6.0	4.0	111.13	1.0	3.0	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H	IYRMWMYZSQPJKC-UHFFFAOYSA-N	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
NPC116779	LYRAHIUDQRJGGZ-BUHFOSPRSA-N	n.a.	n.a.	5320530	266.13	-5.187	3.96	4.365	2.0	0.0	26.3	7.0	2.0	InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+	LYRAHIUDQRJGGZ-BUHFOSPRSA-N	c1ccc(cc1)CCCOC(=O)/C=C/c1ccccc1
NPC116780	GJDGTVUZKDKLQP-GAGVYUBLSA-N	n.a.	n.a.	21636226	356.15	-1.561	0.443	0.499	8.0	4.0	117.84	7.0	2.0	InChI=1S/C17H24O8/c1-4-5-9-6-10(22-2)16(11(7-9)23-3)25-17-15(21)14(20)13(19)12(8-18)24-17/h4,6-7,12-15,17-21H,1,5,8H2,2-3H3/t12-,13-,14+,15-,17+/m1/s1	GJDGTVUZKDKLQP-GAGVYUBLSA-N	C=CCc1cc(c(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC116794	Arjunglucoside I	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL446040	14658050	666.4	-3.63	1.969	2.356	11.0	8.0	197.37	5.0	6.0	InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33+,34-,35-,36+/m1/s1	CMZFNIMQBCBHEX-APNSOIJXSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@@H]1O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC116795	JFVKWCYZKMUTLH-CGYQNGNCSA-N	n.a.	n.a.	161176	410.14	-5.044	3.249	3.627	7.0	1.0	83.45	3.0	5.0	InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20+,23+/m1/s1	JFVKWCYZKMUTLH-CGYQNGNCSA-N	C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(c(cc4[C@]2(C3=O)O)OC)OC)O1
NPC116797	Triptoquinone B	(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione	CHEMBL3800483	11724191	330.18	-3.336	2.381	2.824	4.0	3.0	77.76	2.0	3.0	InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1	RYYRZMIBKOKIRO-UIAACRFSSA-N	CC(C)C1=CC(=O)C2=C(CC[C@@H]3[C@]2(C)CCC(=O)[C@]3(C)CO)C1=O
NPC116816	RHAUKLKHALHJDY-MKTDUQEUSA-N	n.a.	n.a.	n.a.	446.18	-2.162	-1.015	-0.133	11.0	6.0	167.53	7.0	3.0	InChI=1S/C20H30O11/c1-9-13(21)15(23)17(25)19(30-9)29-8-12-14(22)16(24)18(26)20(31-12)28-7-10-3-5-11(27-2)6-4-10/h3-6,9,12-26H,7-8H2,1-2H3/t9-,12-,13-,14-,15+,16+,17+,18-,19+,20-/m0/s1	RHAUKLKHALHJDY-MKTDUQEUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@H]2[C@@H]([C@H]([C@@H]([C@@H](OCc3ccc(cc3)OC)O2)O)O)O)O1)O)O)O
NPC116824	IPBBTFKVCWRSIK-WHEFHEQHSA-N	n.a.	n.a.	11540695	506.19	-5.145	4.535	5.337	8.0	1.0	92.68	6.0	5.0	InChI=1S/C29H30O8/c1-15-11-18-12-20(32-3)26(33-4)24(30)22(18)23-19(13-21-27(28(23)34-5)36-14-35-21)25(16(15)2)37-29(31)17-9-7-6-8-10-17/h6-10,12-13,15-16,25,30H,11,14H2,1-5H3/t15-,16-,25-/m1/s1	IPBBTFKVCWRSIK-WHEFHEQHSA-N	C[C@@H]1Cc2cc(c(c(c2-c2c(cc3c(c2OC)OCO3)[C@@H]([C@@H]1C)OC(=O)c1ccccc1)O)OC)OC
NPC116833	OUXSWZRXEDQYNX-DFQSSKMNSA-N	n.a.	n.a.	n.a.	328.17	-5.325	3.551	4.159	4.0	1.0	59.67	2.0	4.0	InChI=1S/C20H24O4/c1-12-13-5-6-17-19(2,8-4-9-20(17,22)18(21)23-3)15(13)11-16-14(12)7-10-24-16/h7,10-11,17,22H,4-6,8-9H2,1-3H3/t17-,19+,20+/m0/s1	OUXSWZRXEDQYNX-DFQSSKMNSA-N	Cc1c2CC[C@H]3[C@](C)(CCC[C@@]3(C(=O)OC)O)c2cc2c1cco2
NPC116835	CRYDMVQAZDVQSO-UHFFFAOYSA-N	n.a.	n.a.	11116262	154.06	-1.465	1.31	1.418	3.0	0.0	39.44	2.0	1.0	InChI=1S/C8H10O3/c1-3-6-4-7(10-2)5-8(9)11-6/h4-5H,3H2,1-2H3	CRYDMVQAZDVQSO-UHFFFAOYSA-N	CCc1cc(cc(=O)o1)OC
NPC116838	9-(3,4-Dimethoxyphenyl)-5-Hydroxy-6H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One	9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	CHEMBL495476	332529	380.09	-4.811	2.833	3.703	7.0	1.0	83.45	3.0	5.0	InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3	ZYUVOQCJYNAWNV-UHFFFAOYSA-N	COc1ccc(cc1OC)c1c2cc3c(cc2c(c2COC(=O)c12)O)OCO3
NPC116839	KDLBPPXQNXUTGJ-UHFFFAOYSA-N	n.a.	n.a.	44259869	360.08	-3.753	2.285	2.715	8.0	3.0	118.59	4.0	3.0	InChI=1S/C18H16O8/c1-23-10-5-4-8(6-11(10)24-2)17-16(22)14(20)13-12(26-17)7-9(19)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3	KDLBPPXQNXUTGJ-UHFFFAOYSA-N	COc1ccc(cc1OC)c1c(c(=O)c2c(cc(c(c2O)OC)O)o1)O
NPC116841	OFUWGCQDMVDLIR-QAGBHRCTSA-N	n.a.	n.a.	n.a.	446.12	-4.081	1.704	1.158	10.0	5.0	159.05	5.0	4.0	InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21+,22-/m1/s1	OFUWGCQDMVDLIR-QAGBHRCTSA-N	COc1cc(c2c(c1)occ(c1ccc(cc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c2=O)O
NPC116842	1,7-Bis(4-Hydroxyphenyl)-2,4,6-Heptatrienone	(2E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one	CHEMBL463329	11277770	292.11	-3.595	3.477	3.585	3.0	2.0	57.53	5.0	2.0	InChI=1S/C19H16O3/c20-17-11-7-15(8-12-17)5-3-1-2-4-6-19(22)16-9-13-18(21)14-10-16/h1-14,20-21H/b2-1+,5-3+,6-4+	WRCGSWXFJPRBPO-CRQXNEITSA-N	C(=C\C=C\C(=O)c1ccc(cc1)O)/C=C/c1ccc(cc1)O
NPC116850	Bergenin	(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one	CHEMBL273019	66065	328.08	-1.505	-0.167	-0.286	9.0	5.0	145.91	2.0	3.0	InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1	YWJXCIXBAKGUKZ-HJJNZUOJSA-N	COc1c(cc2c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC2=O)O
NPC116860	FEQPLOLFLKUQNO-YGSMRRQVSA-N	n.a.	n.a.	n.a.	210.16	-2.755	2.041	2.505	2.0	1.0	37.3	2.0	1.0	InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11+,12+/m0/s1	FEQPLOLFLKUQNO-YGSMRRQVSA-N	C[C@H]1C[C@H](CC(C)(C)[C@@H]1/C=C/C(=O)C)O
NPC116862	ZVEGOBHUZTXSFK-TZIKQHFSSA-N	n.a.	CHEMBL3398369	11094265	985.37	-4.586	2.105	3.169	19.0	6.0	280.21	17.0	8.0	InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1	ZVEGOBHUZTXSFK-TZIKQHFSSA-N	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
NPC116864	6''-O-Acetylhyperoside	[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate	CHEMBL559041	25230434	506.11	-4.401	0.451	1.077	13.0	7.0	216.58	6.0	4.0	InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17+,19+,20-,23+/m1/s1	IGLUNMMNDNWZOA-QZGPLKIZSA-N	CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O
NPC116868	RAGZNEMPFYNJSA-RKKDRKJOSA-N	n.a.	n.a.	n.a.	660.27	-2.928	3.583	7.495	8.0	4.0	141.36	15.0	5.0	InChI=1S/C41H40O8/c42-32-26-33(29-18-9-3-10-19-29)49-41-36(30(20-13-23-35(45)46)25-24-27-14-5-1-6-15-27)39(47)37(40(48)38(32)41)31(28-16-7-2-8-17-28)21-11-4-12-22-34(43)44/h1-3,5-11,14-19,21,24-25,30-31,33,47-48H,4,12-13,20,22-23,26H2,(H,43,44)(H,45,46)/t30-,31+,33+/m0/s1	RAGZNEMPFYNJSA-RKKDRKJOSA-N	c1ccc(cc1)C=C[C@H](CCCC(=O)O)c1c(c([C@H](C=CCCCC(=O)O)c2ccccc2)c(c2C(=O)C[C@H](c3ccccc3)Oc12)O)O
NPC116876	FELCJAPFJOPHSD-UHFFFAOYSA-N	n.a.	n.a.	317607	440.37	-5.265	5.213	5.93	2.0	1.0	37.3	2.0	5.0	InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3	FELCJAPFJOPHSD-UHFFFAOYSA-N	C=C(C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(C(C)(C)C5CCC34C)O)C12)C=O
NPC116895	SZDGAZFTAUFFQH-RBUKOAKNSA-N	n.a.	n.a.	5316069	383.14	-4.357	2.529	2.511	7.0	0.0	66.46	3.0	5.0	InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1	SZDGAZFTAUFFQH-RBUKOAKNSA-N	CN1CCc2cc(c(cc2[C@H]1[C@H]1c2ccc3c(c2C(=O)O1)OCO3)OC)OC
NPC116906	4-(2,6,6-Trimethylcyclohexen-1-Yl)Butan-2-One	4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one	CHEMBL3188345	519382	194.17	-3.63	3.374	3.372	1.0	0.0	17.07	3.0	1.0	InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3	QJJDNZGPQDGNDX-UHFFFAOYSA-N	CC1=C(CCC(=O)C)C(C)(C)CCC1
NPC116907	3,3'-Dihydroxy-4',5-Dimethoxybibenzyl	5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol	CHEMBL426871	3085362	274.12	-3.435	3.456	3.06	4.0	2.0	58.92	5.0	2.0	InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3	SDXKZPQOVUDXIY-UHFFFAOYSA-N	COc1cc(CCc2ccc(c(c2)O)OC)cc(c1)O
NPC11691	PAKKOGHQESRQNE-QFQMQJEVSA-N	n.a.	n.a.	11968403	1017.55	-3.168	2.458	0.755	21.0	12.0	319.84	11.0	10.0	InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)66-46-41(62)39(60)36(57)32(69-46)19-65-48-44(71-47-42(63)38(59)35(56)30(16-52)67-47)43(37(58)31(17-53)68-48)70-45-40(61)34(55)29(54)18-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21?,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45-,46+,47-,48+,49-,50-/m0/s1	PAKKOGHQESRQNE-QFQMQJEVSA-N	C[C@H]1CC[C@H]2C(C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O3)O)O)O)N2C1
NPC11693	BRAYWWGCSCTEOS-BXEWSYJJSA-N	n.a.	n.a.	n.a.	360.23	-3.819	3.675	3.878	4.0	0.0	60.44	8.0	1.0	InChI=1S/C22H32O4/c1-15(2)8-6-10-17(4)22-20(14-24)19(13-23)11-7-9-16(3)12-21(22)26-18(5)25/h8-9,11,13-14,17,20-22H,6-7,10,12H2,1-5H3/b16-9+,19-11-/t17-,20+,21-,22-/m1/s1	BRAYWWGCSCTEOS-BXEWSYJJSA-N	CC(=CCC[C@@H](C)[C@@H]1[C@@H](C=O)/C(=C\C/C=C(\C)/C[C@H]1OC(=O)C)/C=O)C
NPC116938	HDFRSFHKPZDWHE-UHFFFAOYSA-N	n.a.	n.a.	5320469	466.37	-4.61	2.837	2.596	5.0	5.0	101.15	5.0	4.0	InChI=1S/C28H50O5/c1-16(9-12-27(5,33)25(2,3)32)19-7-8-20-24-21(15-23(31)28(19,20)6)26(4)11-10-18(29)13-17(26)14-22(24)30/h16-24,29-33H,7-15H2,1-6H3	HDFRSFHKPZDWHE-UHFFFAOYSA-N	CC(CCC(C)(C(C)(C)O)O)C1CCC2C3C(CC(C12C)O)C1(C)CCC(CC1CC3O)O
NPC116949	CTFSUCDHRVDRKG-MGZXXMPLSA-N	n.a.	n.a.	24816380	218.17	-3.569	3.407	3.689	1.0	0.0	17.07	1.0	3.0	InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12?,13?,14?,15?/m0/s1	CTFSUCDHRVDRKG-MGZXXMPLSA-N	CC(C)[C@@H]1CCC2(C)C3C(=CC(=O)C2C13)C
NPC116953	YNJSWWOZTTVMBE-HSMVKCCNSA-N	n.a.	n.a.	10486650	1368.42	-2.314	0.136	0.313	35.0	14.0	516.25	31.0	8.0	InChI=1S/C61H76O35/c1-26(66)83-24-39-51(85-27(2)67)52(91-57-47(77)45(75)42(72)35(20-62)86-57)49(79)59(89-39)92-53-50(90-41(71)17-13-29-11-15-32(69)34(19-29)82-4)38(23-65)88-60(54(53)93-58-48(78)46(76)43(73)36(21-63)87-58)96-61(25-84-40(70)16-12-28-10-14-31(68)33(18-28)81-3)55(44(74)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-65,68-69,72-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1	YNJSWWOZTTVMBE-HSMVKCCNSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](CO)O[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@@]1(COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1ccccc1)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C
NPC116957	YIPGXEZXJCORPI-UFKONUOYSA-M	n.a.	n.a.	n.a.	325.16	-0.826	-0.137	-0.308	8.0	3.0	116.91	4.0	2.0	InChI=1S/C35H62O14S/c1-18(2)20(10-13-47-31-29(49-50(44,45)46)28(41)27(40)24(17-36)48-31)7-6-19(3)22-14-23(38)30-32(22,4)11-9-25-33(5)12-8-21(37)15-35(33,43)26(39)16-34(25,30)42/h18-31,36-43H,6-17H2,1-5H3,(H,44,45,46)/p-1/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34+,35+/m1/s1	YIPGXEZXJCORPI-UFKONUOYSA-M	CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@]3([C@@H](C[C@@]21O)O)O)O)O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OS(=O)(=O)[O-]
NPC116961	Loratadine	ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate	CHEMBL998	3957	382.14	-5.476	3.844	4.967	4.0	0.0	42.43	3.0	4.0	InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3	JCCNYMKQOSZNPW-UHFFFAOYSA-N	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3cccnc23)Cl)CC1
NPC116965	GFMJIBZTXMWGAU-NBZNWSEZSA-N	n.a.	n.a.	n.a.	412.16	-3.458	0.366	0.873	8.0	2.0	97.33	2.0	7.0	InChI=1S/C22H24N2O6/c1-28-19(27)21-6-5-20-8-13(25)12-9-24(7-4-15(20)26)18(20)22(12,21)11-2-3-14-17(16(11)23-21)30-10-29-14/h2-3,12,15,18,23,26H,4-10H2,1H3/t12-,15+,18+,20-,21-,22+/m1/s1	GFMJIBZTXMWGAU-NBZNWSEZSA-N	COC(=O)[C@]12CC[C@@]34CC(=O)[C@H]5CN(CC[C@@H]3O)[C@@H]4[C@@]15c1ccc3c(c1N2)OCO3
NPC116970	KJTDZAHLWHEULN-QFIPXVFZSA-N	n.a.	n.a.	n.a.	434.17	-2.313	3.867	5.752	6.0	1.0	78.13	2.0	5.0	InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3/t22-/m0/s1	KJTDZAHLWHEULN-QFIPXVFZSA-N	CC1(C)C=Cc2c(ccc(c3coc4cc5c(cc4c3=O)C[C@@H](C(C)(C)O5)O)c2OC)O1
NPC116990	POMAQDQEVHXLGT-CBEPAHTESA-N	n.a.	n.a.	44259365	770.23	-3.538	0.118	-0.363	20.0	11.0	317.35	9.0	6.0	InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10?,11?,18?,20-,21-,22+,24-,25?,26?,27?,28-,31?,32+,33-,34-/m0/s1	POMAQDQEVHXLGT-CBEPAHTESA-N	CC1[C@@H]([C@@H](C([C@H](OCC2[C@H](C(C([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)OC)O)O)O)O[C@H]2[C@H](C([C@H](C(C)O2)O)O)O)O)O)O1)O)O)O
NPC116994	HHWBLKJFIVNPLK-UHFFFAOYSA-N	n.a.	n.a.	24752965	358.11	-4.115	2.601	3.178	7.0	1.0	87.36	5.0	3.0	InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-16(21)15(20)14-12(26-17)9-13(23-2)18(24-3)19(14)25-4/h5-9,21H,1-4H3	HHWBLKJFIVNPLK-UHFFFAOYSA-N	COc1ccc(cc1)c1c(c(=O)c2c(cc(c(c2OC)OC)OC)o1)O
NPC116995	ZWUFSCXXMINYCW-DCQLVONUSA-N	n.a.	n.a.	101239158	482.3	-3.347	0.628	0.306	9.0	5.0	126.87	6.0	6.0	InChI=1S/C25H42N2O7/c1-6-27-10-22(11-31-2)13(28)7-14(32-3)25-12-8-24(30)15(33-4)9-23(26,16(12)21(24)29)17(20(25)27)18(34-5)19(22)25/h12-21,28-30H,6-11,26H2,1-5H3/p+1/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+,25+/m1/s1	ZWUFSCXXMINYCW-DCQLVONUSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6O)([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)[NH3+])OC)O)OC)O
NPC116996	RWDDSTHSVISBEA-UHFFFAOYSA-N	n.a.	n.a.	75424	138.14	-4.458	3.801	4.326	0.0	0.0	0.0	5.0	0.0	InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3,5,7-10H2,1-2H3	RWDDSTHSVISBEA-UHFFFAOYSA-N	CCCCCCCC#CC
NPC116997	LRSZCABOCNICES-PFICTPMUSA-N	n.a.	n.a.	6324860	376.22	-3.469	2.331	1.952	5.0	2.0	75.99	4.0	2.0	InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21?,23-,24?,25?,26+,27+,28-,29+,30-,31-,32+,33+,34+,35?,37+,38+,39-,40-,41?/m1/s1	LRSZCABOCNICES-PFICTPMUSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2OC=C2C4CC(C)(C)CCC4(CO)C(C[C@@]32C)O)[C@]1(C)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC116998	AACJDWCUEJRPLO-RYLXDPBVSA-N	n.a.	n.a.	n.a.	266.15	-2.685	1.585	1.071	4.0	2.0	66.76	1.0	2.0	InChI=1S/C15H22O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,10,12-14,16-17H,3-4,7-8H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m0/s1	AACJDWCUEJRPLO-RYLXDPBVSA-N	C/C/1=C\[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](C/C(=C\CC1)/CO)O
NPC117017	GHCQMGVIUTVVME-GHXNOFRVSA-N	n.a.	n.a.	n.a.	190.14	-3.277	3.867	4.471	1.0	1.0	20.23	4.0	1.0	InChI=1S/C13H18O/c1-11(2)6-3-4-7-12-8-5-9-13(14)10-12/h5-7,9H,3-4,8,10H2,1-2H3/b12-7-	GHCQMGVIUTVVME-GHXNOFRVSA-N	CC(=CCC/C=C\1/CC=CC(=O)C1)C
NPC117032	Dehydroevodiamine	n.a.	CHEMBL81923	156372	301.12	-5.39	3.264	3.283	4.0	0.0	35.91	0.0	5.0	InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3/p+1	VXHNSVKJHXSKKM-UHFFFAOYSA-O	O=c1c2ccccc2n(c2=C3C(=c4c(=[NH+]3)cccc4)CCn12)C
NPC117038	QKJPOADHHFUXBX-OXROKGFYSA-N	n.a.	n.a.	n.a.	304.2	-4.991	3.889	4.772	3.0	0.0	43.37	11.0	1.0	InChI=1S/C28H27N7O3/c1-32-24(37)28(34(3)25(32)29)21(18-14-30-19-11-7-5-10-16(18)19)27(23(36)33(2)26(38)35(27)4)13-17-15-9-6-8-12-20(15)31-22(17)28/h5-12,14,21,29-31H,13H2,1-4H3/b29-25+/t21-,27-,28+/m0/s1	QKJPOADHHFUXBX-OXROKGFYSA-N	CN1C(=O)[C@]2([C@@H](c3c[nH]c4ccccc34)[C@@]3(Cc4c5ccccc5[nH]c24)C(=O)N(C)C(=O)N3C)N(C)/C/1=N
NPC117048	Erystagallin A	(6aS,11aS)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol	CHEMBL1088462	10410005	422.21	-4.028	4.201	6.704	5.0	2.0	68.15	5.0	4.0	InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1	OOAXWUFECWLVEQ-IZZNHLLZSA-N	COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1cc(CC=C(C)C)c(c2)O
NPC117057	HMQSPQLUUHPGBG-MCVRKTBJSA-N	n.a.	n.a.	163950	1042.53	-3.35	1.972	2.214	21.0	12.0	333.67	11.0	9.0	InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-46-40(63)36(59)34(57)28(70-46)21-67-43-41(64)37(60)42(27(19-53)69-43)72-45-39(62)35(58)32(55)23(2)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-44-38(61)33(56)26(54)20-66-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50+,51+,52-/m0/s1	HMQSPQLUUHPGBG-MCVRKTBJSA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC117064	UYXVZENRQIZTDR-JTCSBRFMSA-N	n.a.	n.a.	5322130	610.24	-4.136	1.864	3.375	11.0	1.0	143.89	11.0	5.0	InChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25?,27-,28?,29+,31?,32?,33?/m0/s1	UYXVZENRQIZTDR-JTCSBRFMSA-N	CC(=O)OCC12[C@H]([C@H](CC(C)(C32C(C(C(=O)[C@H]1Oc1ccccc1)C(C)(C)O3)OC(=O)C)O)OC(=O)C)Oc1ccccc1
NPC117066	NRJFYYSNYKMATB-ARFNZGECSA-N	n.a.	CHEMBL1270453	49831712	318.09	-4.203	1.247	1.769	6.0	1.0	74.22	5.0	4.0	InChI=1S/C14H19ClO6/c1-4-18-12-10-13(17)5-9(19-8(3)16)14(10,6-15)21-11(20-12)7(13)2/h9-12,17H,2,4-6H2,1,3H3/t9-,10-,11-,12+,13-,14+/m0/s1	NRJFYYSNYKMATB-ARFNZGECSA-N	CCO[C@H]1[C@H]2[C@@]3(C[C@@H]([C@@]2(CCl)O[C@@H](C3=C)O1)OC(=O)C)O
NPC117069	VLYGZNZMBINDJK-MQLYCVJHSA-N	n.a.	n.a.	101794217	360.16	-2.348	1.252	2.234	6.0	2.0	96.97	4.0	3.0	InChI=1S/C20H24O6/c1-5-9(2)19(23)25-14-7-12(8-21)17-13(22)6-10(3)15(17)18-16(14)11(4)20(24)26-18/h5-6,8,11-12,14-18H,7H2,1-4H3/b9-5+/t11-,12-,14-,15+,16-,17-,18-/m1/s1	VLYGZNZMBINDJK-MQLYCVJHSA-N	C/C=C(\C)/C(=O)O[C@@H]1C[C@H](C=O)[C@@H]2C(=O)C=C(C)[C@@H]2[C@@H]2[C@@H]1[C@@H](C)C(=O)O2
NPC11707	CKDRPCYJCDMPFO-PGUXBMHVSA-N	n.a.	n.a.	46173920	246.13	-3.781	2.801	2.636	3.0	1.0	50.44	0.0	3.0	InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1	CKDRPCYJCDMPFO-PGUXBMHVSA-N	C=C1Cc2c(c(C)co2)C(=O)[C@@]2([C@@H](C)CC[C@@H]12)O
NPC11708	YYOXLLHHBARIFS-UXBLZVDNSA-N	n.a.	CHEMBL1972351	5475263	539.22	-3.968	2.794	2.076	10.0	3.0	124.94	8.0	6.0	InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6+	YYOXLLHHBARIFS-UXBLZVDNSA-N	COc1ccc(cc1O)/C=C/C(=O)OC1CC23CCNC43C(C1OC)(OC)OC(c1c2c(O)c(cc1)OC)C4
NPC117080	LDVDGGIHTUCGMX-ZDKYKMBBSA-N	n.a.	n.a.	5316987	332.2	-4.233	4.202	4.261	4.0	2.0	66.13	0.0	5.0	InChI=1S/C20H28O4/c1-10-12-14(23-17(10)22)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15)16(12)24-20/h11,13-16,21H,5-9H2,1-4H3/t11-,13?,14-,15+,16?,19?,20?/m1/s1	LDVDGGIHTUCGMX-ZDKYKMBBSA-N	CC1=C2[C@H](C([C@H]3C4(C)CCCC(C)(C)[C@H]4CCC43C2O4)O)OC1=O
NPC117091	KDJZPCLLOPNECJ-HNNXBMFYSA-N	n.a.	n.a.	n.a.	330.11	-3.672	3.138	3.929	6.0	3.0	96.22	4.0	3.0	InChI=1S/C18H18O6/c1-2-23-18(22)16-14(21)9-13(20)12-7-8-15(24-17(12)16)10-3-5-11(19)6-4-10/h3-6,9,15,19-21H,2,7-8H2,1H3/t15-/m0/s1	KDJZPCLLOPNECJ-HNNXBMFYSA-N	CCOC(=O)c1c(cc(c2CC[C@@H](c3ccc(cc3)O)Oc12)O)O
NPC117096	WHWHCFYJQUUYCS-ZDVGFWCHSA-N	n.a.	n.a.	6326064	1238.59	-2.66	-0.007	-0.751	28.0	17.0	453.28	14.0	10.0	InChI=1S/C58H94O28/c1-53(2)16-23-22-8-9-29-55(4)12-11-30(81-52-44(37(70)36(69)42(83-52)47(75)76)85-51-43(35(68)33(66)27(18-60)80-51)84-50-39(72)34(67)32(65)26(17-59)79-50)56(5,21-61)28(55)10-13-58(29,7)57(22,6)15-14-54(23,3)46(45(53)74)86-49-40(73)41(25(63)20-78-49)82-48-38(71)31(64)24(62)19-77-48/h8,23-46,48-52,59-74H,9-21H2,1-7H3,(H,75,76)/t23?,24-,25+,26-,27-,28?,29?,30?,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45+,46-,48+,49+,50+,51+,52-,54-,55+,56-,57?,58-/m1/s1	WHWHCFYJQUUYCS-ZDVGFWCHSA-N	CC1(C)CC2C3=CCC4[C@@]5(C)CCC([C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@@H]([C@@H]1O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC117103	AOPMSFXOYJXDNJ-UVDAODDUSA-N	n.a.	n.a.	n.a.	470.14	-1.403	-0.314	-0.297	12.0	5.0	181.44	6.0	4.0	InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19+,20-,21+/m0/s1	AOPMSFXOYJXDNJ-UVDAODDUSA-N	C[C@@H](C1=C[C@@]2(C=C[C@@H]3C(=CO[C@@H]([C@H]23)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=O)OC)OC1=O)O
NPC117112	DRFSPDBMXZHMAP-PVBJOXJASA-N	n.a.	n.a.	n.a.	431.34	-4.15	4.607	4.263	4.0	3.0	63.93	0.0	6.0	InChI=1S/C27H45NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-26,29-31H,4-13H2,1-3H3/p+1/t14-,15-,16-,17+,18+,19-,20-,21-,22+,23+,24+,25-,26+,27+/m0/s1	DRFSPDBMXZHMAP-PVBJOXJASA-N	C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[NH+]2C1)[C@@H]1C[C@H]2[C@@H](C[C@H]([C@H]4C[C@H](CC[C@]24C)O)O)[C@@H]1C[C@@H]3O
NPC117118	LMTXGILOMFIAKG-GGKDQYFCSA-N	n.a.	n.a.	n.a.	666.4	-3.472	1.499	1.816	11.0	8.0	197.37	6.0	6.0	InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h21-29,37-44H,6-18H2,1-5H3/t21-,22-,23+,24-,25-,26+,27-,28+,29+,31+,32+,33+,34-,35-,36+/m1/s1	LMTXGILOMFIAKG-GGKDQYFCSA-N	C[C@@]1(CC[C@@]2(CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)C[C@H]([C@@H]([C@@](C)(CO)[C@H]2CC[C@@]31C)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CO
NPC117122	Lancifoicacid A	n.a.	CHEMBL519944	11663148	488.35	-3.278	4.128	5.841	5.0	3.0	94.83	9.0	4.0	InChI=1S/C30H48O5/c1-19(8-7-9-20(2)25(33)34)21-12-14-28(6)23-11-10-22(26(3,4)35)29(15-13-24(31)32)18-30(23,29)17-16-27(21,28)5/h9,19,21-23,35H,7-8,10-18H2,1-6H3,(H,31,32)(H,33,34)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1	YLZNPKONASUZEQ-RRKDZSPHSA-N	C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(C)(C)O)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C
NPC117129	LJNJWDPGWKJSEY-AZSUSNGZSA-N	n.a.	n.a.	n.a.	532.3	-4.964	4.101	5.222	8.0	1.0	100.52	0.0	7.0	InChI=1S/C30H44O8/c1-15-10-29(11-16(2)25(32)36-29)34-20-14-27(5)18-7-8-21-26(3,4)35-23(31)9-22-30(21,33)12-17(18)19(37-38-22)13-28(27,6)24(15)20/h15-22,24,33H,7-14H2,1-6H3/t15-,16-,17+,18-,19+,20-,21-,22-,24+,27+,28-,29+,30-/m1/s1	LJNJWDPGWKJSEY-AZSUSNGZSA-N	C[C@@H]1C[C@]2(C[C@@H](C)C(=O)O2)O[C@@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)OC(=O)C[C@@H]6[C@]5(C[C@@H]4[C@H](C[C@]3(C)[C@@H]12)OO6)O
NPC117130	SARSZJDBDZHKQN-IOAVGLNOSA-N	n.a.	n.a.	11555996	570.17	-3.532	2.515	2.936	12.0	6.0	184.6	10.0	4.0	InChI=1S/C29H30O12/c1-37-21-11-17(12-22(38-2)24(21)32)28(36)39-14-23-25(33)26(34)27(35)29(41-23)40-20-10-16(9-19(31)13-20)4-3-15-5-7-18(30)8-6-15/h3-13,23,25-27,29-35H,14H2,1-2H3/b4-3+/t23-,25-,26+,27-,29-/m1/s1	SARSZJDBDZHKQN-IOAVGLNOSA-N	COc1cc(cc(c1O)OC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)O1)O)O)O
NPC117133	Stizophyllin	1-[(2R,3R,9S,10R,12R,13S,14S)-2,3,12-trihydroxy-10,13-dimethyl-2,3,6,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone	CHEMBL477890	13890847	344.2	-3.311	0.815	1.655	4.0	3.0	77.76	1.0	4.0	InChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16-,17+,18+,19+,20-,21+/m0/s1	IWQKGRNFKYKJHS-KQFCJCSDSA-N	O[C@@H]1C=C2CC=C3[C@@H]([C@]2(C[C@H]1O)C)C[C@H]([C@]1([C@H]3CC=C1C(=O)C)C)O
NPC117137	VUMZHZYKXUYIHM-GLHQSWFFSA-N	n.a.	CHEMBL3763486	21151017	368.22	-3.535	0.461	1.238	6.0	5.0	113.68	0.0	5.0	InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1	VUMZHZYKXUYIHM-GLHQSWFFSA-N	CC1(C)[C@@H]2[C@H]([C@H]3[C@@](C)([C@@H]4CC[C@@H]5[C@H]([C@@]4(C[C@H]([C@]13O)O)C[C@@]5(C)O)O)O)O2
NPC117154	Interiorin	n.a.	CHEMBL483434	14755542	482.19	-4.759	4.303	3.867	8.0	0.0	89.52	5.0	5.0	InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1	NACPYYYBTUKNNL-YSKMNHBWSA-N	C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=O)C(=C([C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C
NPC117155	SPUHUUUOQNMMPE-UHFFFAOYSA-N	n.a.	n.a.	539806	192.15	-3.262	3.379	3.192	1.0	0.0	17.07	1.0	2.0	InChI=1S/C13H20O/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11)12/h6,8-9,11,13H,4-5,7H2,1-3H3	SPUHUUUOQNMMPE-UHFFFAOYSA-N	CC(C)C1CCC(C)C2=CC(=O)CC12
NPC117172	BTHCJHQOYFUIMG-AMPYMHEGSA-N	n.a.	n.a.	6428025	247.02	-1.207	-0.418	-0.369	7.0	2.0	113.79	4.0	1.0	InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14+,15?,18+/m1/s1	BTHCJHQOYFUIMG-AMPYMHEGSA-N	C/C=C\1/C[C@@H](C)[C@@](C)(C(=O)OC[C@@H]2CCN3CC[C@@H](C23)OC1=O)O
NPC117174	UQBIAGWOJDEOMN-DSGIOEGKSA-N	n.a.	n.a.	n.a.	504.17	-0.632	-3.262	-3.074	16.0	11.0	268.68	7.0	3.0	InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17+,18+/m1/s1	UQBIAGWOJDEOMN-DSGIOEGKSA-N	C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](CO)O1)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O
NPC117176	UTLUVTKMAWSZKV-WUNNTHRKSA-N	n.a.	n.a.	13887303	634.39	-4.234	3.648	5.467	7.0	3.0	112.66	11.0	4.0	InChI=1S/C9H18O6/c1-12-4-5-7(13-2)6(10)8(14-3)9(11)15-5/h5-11H,4H2,1-3H3/t5-,6+,7-,8-,9+/m1/s1	UTLUVTKMAWSZKV-WUNNTHRKSA-N	COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O)O1)OC)O)OC
NPC11718	HGUIVRXWYNATPR-QSGFCIMJSA-N	n.a.	n.a.	n.a.	654.08	-2.575	0.379	2.633	14.0	5.0	234.56	3.0	9.0	InChI=1S/C31H23ClO14/c1-44-28(43)31-12(37)5-4-11(36)17(31)23(40)16-21(38)13-8(20(32)25(16)45-31)6-29-19(24(41)18(13)30(7-33)27(29)46-30)22(39)14-9(34)2-3-10(35)15(14)26(29)42/h2-3,12,18,27,33-38,41H,4-7H2,1H3/t12-,18+,27-,29-,30+,31-/m1/s1	HGUIVRXWYNATPR-QSGFCIMJSA-N	COC(=O)[C@@]12[C@@H](CCC(=C1C(=O)c1c(c3c(C[C@@]45C(=C([C@H]3[C@@]3(CO)[C@@H]5O3)O)C(=O)c3c(ccc(c3C4=O)O)O)c(c1O2)Cl)O)O)O
NPC117185	Cucurbitacin G	(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione	CHEMBL551160	441818	534.32	-3.615	0.887	1.993	8.0	5.0	152.36	5.0	4.0	InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1	ABNDMUIXCBUBLO-REQJDAJISA-N	CC1(C)C2=CC[C@H]3[C@]4(C)C[C@H]([C@@H]([C@@]4(C)CC(=O)[C@@]3(C)[C@@H]2C[C@@H](C1=O)O)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O
NPC117188	Corydine	(6aS)-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol	CHEMBL489524	10153	341.16	-2.539	2.677	2.482	5.0	1.0	51.16	3.0	4.0	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1	IDQUPXZJURZAGF-ZDUSSCGKSA-N	COc1cc2CCN([C@@H]3c2c(c1O)c1c(C3)ccc(c1OC)OC)C
NPC11719	HSGPAWIMHOPPDA-JGVFFNPUSA-N	n.a.	n.a.	10725564	154.06	-0.648	0.179	-0.043	3.0	1.0	46.53	0.0	2.0	InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1	HSGPAWIMHOPPDA-JGVFFNPUSA-N	C1=C[C@]2(CCO[C@H]2CC1=O)O
NPC117193	PAFLSMZLRSPALU-MRVPVSSYSA-N	n.a.	n.a.	11600642	198.05	-0.374	-0.557	-0.401	5.0	4.0	97.99	3.0	1.0	InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1	PAFLSMZLRSPALU-MRVPVSSYSA-N	c1cc(c(cc1C[C@H](C(=O)O)O)O)O
NPC117212	XPTSDPRUKSPAHC-RBLKCTMESA-N	n.a.	n.a.	70676029	318.22	-3.778	3.071	3.171	3.0	1.0	49.83	1.0	3.0	InChI=1S/C20H30O3/c1-12(2)14-10-17(22)19(4)11-18-20(5,23-18)9-8-16(21)13(3)6-7-15(14)19/h14-16,18,21H,1,3,6-11H2,2,4-5H3/t14-,15+,16+,18+,19-,20+/m1/s1	XPTSDPRUKSPAHC-RBLKCTMESA-N	C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@H]3[C@](C)(CC[C@@H](C(=C)CC[C@@H]12)O)O3
NPC117213	RMXCQNYOZAQNNT-UHFFFAOYSA-N	n.a.	n.a.	23425612	368.92	-2.178	2.107	1.171	5.0	3.0	81.78	4.0	1.0	InChI=1S/C10H13Br2NO4/c1-16-10(17-2)6(11)3-9(15,4-7(10)12)5-8(13)14/h3-4,15H,5H2,1-2H3,(H2,13,14)	RMXCQNYOZAQNNT-UHFFFAOYSA-N	COC1(C(=CC(C=C1Br)(CC(=N)O)O)Br)OC
NPC117214	Gigantol	4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol	CHEMBL219553	10221179	274.12	-3.408	3.428	3.027	4.0	2.0	58.92	5.0	2.0	InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-15(18)16(9-11)20-2/h5-10,17-18H,3-4H2,1-2H3	BMSPEISBKGSBTR-UHFFFAOYSA-N	COc1cc(CCc2ccc(c(c2)OC)O)cc(c1)O
NPC117234	NHCLXSSUPOPGTR-PNGGCNCRSA-N	n.a.	n.a.	54741159	552.26	-2.912	1.957	1.414	11.0	3.0	165.89	9.0	2.0	InChI=1S/C28H40O11/c1-13-21(34)11-22(35)19(12-29)9-24(37-16(4)31)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-13?/t20-,21-,22-,23-,24-,27+/m0/s1	NHCLXSSUPOPGTR-PNGGCNCRSA-N	CC1=C([C@@H](C2=C(C)[C@H](C[C@@H]([C@H](/C=C(\CO)/[C@H](C[C@@H]1O)O)OC(=O)C)C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC117236	Isochavibetol	n.a.	n.a.	n.a.	164.08	-2.124	2.333	2.352	2.0	1.0	29.46	2.0	1.0	InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3-	LHJZSWVADJCBNI-ARJAWSKDSA-N	C/C=C\c1ccc(c(c1)O)OC
NPC117237	Isovanillin	3-hydroxy-4-methoxybenzaldehyde	CHEMBL275563	12127	152.05	-1.602	1.145	1.098	3.0	1.0	46.53	2.0	1.0	InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3	JVTZFYYHCGSXJV-UHFFFAOYSA-N	O=Cc1ccc(c(c1)O)OC
NPC117238	VCWMRQDBPZKXKG-ADKCXELFSA-N	n.a.	n.a.	n.a.	342.12	-0.032	-2.991	-2.839	11.0	9.0	200.53	3.0	2.0	InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7-,8+,9+,10-,11-,12-/m1/s1	VCWMRQDBPZKXKG-ADKCXELFSA-N	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O)O)O)O)O)O)O)O)O
NPC11724	Coumaroyl-Beta-D-Glucoside	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL464612	14158117	326.1	-0.891	-0.089	-0.047	8.0	5.0	136.68	5.0	2.0	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1	DSNCQKUYZOSARM-QVLXMGEUSA-N	c1cc(ccc1/C=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC117253	DWUYGFWOANEJRE-GEMYPJNZSA-N	n.a.	n.a.	12312991	220.18	-3.779	3.869	3.548	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14+/m1/s1	DWUYGFWOANEJRE-GEMYPJNZSA-N	C=C1CC[C@@H](/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C)O
NPC117257	VMJZCRLJWCETEG-FTKIWFIZSA-N	n.a.	n.a.	n.a.	468.4	-7.345	6.279	8.392	2.0	0.0	26.3	2.0	5.0	InChI=1S/C10H16/c1-5-6-10(4)8-7-9(2)3/h5-8H,1-4H3/b6-5+,10-8+	VMJZCRLJWCETEG-FTKIWFIZSA-N	C/C=C/C(=C/C=C(C)C)/C
NPC117260	Patulitrin	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL480855	5320435	494.11	-3.633	-0.054	0.135	13.0	8.0	219.74	5.0	4.0	InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1	AFCDXKGLUDDXCK-LMTLLXHESA-N	OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC117261	IGKSOTOHWYOTSN-ODHQTZHZSA-N	n.a.	n.a.	n.a.	1543.7	-1.973	0.141	0.096	37.0	21.0	579.99	22.0	12.0	InChI=1S/C70H113NO36/c1-27(76)71-37-48(104-57-44(85)39(80)31(78)21-95-57)41(82)34(22-96-56-43(84)38(79)30(77)20-94-56)101-55(37)102-36-11-12-65(6)35-10-9-28-29-17-63(2,3)13-15-68(29,16-14-66(28,7)67(35,8)52(88)46(87)51(65)64(36,4)5)62(91)107-59-50(106-61-54(90)70(93,24-75)26-98-61)49(105-60-53(89)69(92,23-74)25-97-60)47(33(19-73)100-59)103-58-45(86)42(83)40(81)32(18-72)99-58/h9,29-61,72-75,77-90,92-93H,10-26H2,1-8H3,(H,71,76)/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,65+,66+,67-,68-,69+,70+/m0/s1	IGKSOTOHWYOTSN-ODHQTZHZSA-N	CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]1O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)[C@@H]([C@@H]([C@H]2C1(C)C)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC11727	Trans-E-Viniferin	5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol	CHEMBL498439	5315233	454.14	-3.663	3.878	4.693	6.0	5.0	110.38	4.0	5.0	InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m0/s1	FQWLMRXWKZGLFI-BQYFGGCBSA-N	Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O
NPC117271	XMCIULDTDFJACK-FXLACHKASA-N	n.a.	n.a.	11757702	248.14	-3.739	3.016	3.199	3.0	1.0	50.44	4.0	2.0	InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1	XMCIULDTDFJACK-FXLACHKASA-N	CCC[C@@H](C)/C=C(\C)/[C@@H]([C@H](C)/C=C/CC[C@H]([C@H](C)[C@@H]([C@H](C)[C@@H]([C@H](C)[C@@H]1[C@@H](C)CC[C@@H]([C@H](C)C(=O)O)O1)O)O)O)O
NPC117281	SEGYPOKUPWNPPY-NRPADANISA-N	n.a.	n.a.	102174448	184.11	-1.69	0.882	1.577	3.0	1.0	46.53	3.0	1.0	InChI=1S/C10H16O3/c1-4-10(3)6-5-8(13-10)7(2)9(11)12/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)/t7-,8-,10-/m0/s1	SEGYPOKUPWNPPY-NRPADANISA-N	C=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)O)O1
NPC117295	TVNGRDSDHVARNR-RFLZHNRCSA-N	n.a.	n.a.	91864537	906.48	-2.954	1.936	0.001	19.0	12.0	307.37	12.0	8.0	InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18-,19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44+/m0/s1	TVNGRDSDHVARNR-RFLZHNRCSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H]([C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC117299	NUPDNAYTDRTFOD-WFRIJLMHSA-N	n.a.	n.a.	15714546	202.08	-1.364	0.32	0.174	5.0	3.0	79.15	0.0	3.0	InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3/t12-,13-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1	NUPDNAYTDRTFOD-WFRIJLMHSA-N	C=CCc1cc(c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC1173	Staminol C	[(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-5,10-diacetyloxy-7-benzoyloxy-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate	CHEMBL449565	11490943	692.28	-4.545	2.981	4.417	12.0	3.0	182.96	11.0	5.0	InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(27(41)31(36)48-21(3)40)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38-/m0/s1	UIOAMSFHGBMZTF-MYFRPNQSSA-N	C=C[C@H]1[C@H]([C@@H]2[C@]3(C)[C@@H](C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)C)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
NPC11732	Lancifodilactone N	n.a.	CHEMBL445713	11649593	542.22	-4.603	1.271	2.316	10.0	1.0	134.66	0.0	8.0	InChI=1S/C29H34O10/c1-12-17-18-22(26(5,34)23(33)35-18)38-29-19(17)25(4,20(12)31)8-9-27(39-29)11-28-14(7-6-13(27)21(29)32)24(2,3)36-15(28)10-16(30)37-28/h6,12,14-15,17-19,22,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19-,22-,25-,26+,27-,28+,29-/m0/s1	XDISQVVKDHLTOE-LGYFHCBISA-N	C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@](C)(C(=O)O3)O)O[C@]34[C@@H]2[C@](C)(CC[C@@]2(C[C@@]56[C@@H](CC=C2C3=O)C(C)(C)O[C@@H]5CC(=O)O6)O4)C1=O
NPC117322	QPBBQXZJTIVCTO-CMEFXGIWSA-N	n.a.	n.a.	n.a.	442.15	-2.638	-0.741	-1.331	11.0	6.0	191.05	1.0	5.0	InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10+,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1	QPBBQXZJTIVCTO-CMEFXGIWSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1[C@H]([C@@H]1[C@]34CO[C@](CO)([C@H]([C@H]([C@H]23)O)O)[C@@]4([C@H](C(=O)O1)O)O)O)O
NPC11733	CWDHFSUXDBJDID-UHFFFAOYSA-N	n.a.	n.a.	n.a.	408.21	-2.906	2.302	1.796	7.0	3.0	112.66	5.0	4.0	InChI=1S/C31H20O10/c1-39-18-8-4-15(5-9-18)31-28(30(38)25-19(34)10-17(33)11-23(25)41-31)27-21(36)13-24-26(29(27)37)20(35)12-22(40-24)14-2-6-16(32)7-3-14/h2-13,32-34,36-37H,1H3	CWDHFSUXDBJDID-UHFFFAOYSA-N	COc1ccc(cc1)c1c(c2c(cc3c(c(=O)cc(c4ccc(cc4)O)o3)c2O)O)c(=O)c2c(cc(cc2o1)O)O
NPC117335	YONHOSLUBQJXPR-UMVBOHGHSA-N	n.a.	n.a.	5460659	204.19	-4.967	4.175	4.98	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1	YONHOSLUBQJXPR-UMVBOHGHSA-N	C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1
NPC117345	GQVLBFQEABXQDC-UHFFFAOYSA-N	n.a.	n.a.	79031	124.13	-4.463	4.206	4.154	0.0	0.0	0.0	0.0	1.0	InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4,6,8H,5,7H2,1-3H3	GQVLBFQEABXQDC-UHFFFAOYSA-N	CC1CC=CC(C)(C)C1
NPC117351	STECJAGHUSJQJN-QBMZJCKTSA-N	n.a.	n.a.	6451257	712.27	-4.273	1.628	2.669	14.0	1.0	195.1	13.0	5.0	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+	STECJAGHUSJQJN-QBMZJCKTSA-N	CN1[C@H]2CC(C[C@@H]1[C@@H]1[C@H]2O1)OC(=O)C(CO)c1ccccc1
NPC117355	KLAQSPUVCDBEGF-UHFFFAOYSA-N	n.a.	n.a.	10694	150.1	-2.563	2.858	3.279	1.0	1.0	20.23	0.0	1.0	InChI=1S/C10H14O/c1-6-5-7(2)9(4)10(11)8(6)3/h5,11H,1-4H3	KLAQSPUVCDBEGF-UHFFFAOYSA-N	Cc1cc(C)c(C)c(c1C)O
NPC117358	NWQZANHFNNXIAG-MTGBBYQYSA-N	n.a.	n.a.	101277268	448.21	-3.524	1.608	1.732	8.0	2.0	119.36	5.0	6.0	InChI=1S/C24H32O8/c1-12-15-8-16(32-14(3)26)17-22-7-5-6-21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(17,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16-,17+,18-,20+,21+,22-,23+,24-/m1/s1	NWQZANHFNNXIAG-MTGBBYQYSA-N	C=C1[C@@H]2C[C@H]([C@H]3[C@@]45CCC[C@@](C)(COC(=O)C)[C@H]5[C@@H]([C@@]([C@]3(C2)C1=O)(O)OC4)O)OC(=O)C
NPC117362	OBLNJNBQSMDQKK-MMNVZLKDSA-N	n.a.	n.a.	n.a.	868.29	-4.576	1.335	1.559	20.0	1.0	265.64	14.0	6.0	InChI=1S/C11H16O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,12,15H,3-4H2,1-2H3/t5-,6+,7-,8-,11-/m0/s1	OBLNJNBQSMDQKK-MMNVZLKDSA-N	C[C@@]1(C[C@H]([C@@H]2[C@H](COC(=O)[C@@H]12)C(=O)OC)O)O
NPC117371	DBIHKYLIDCOVHG-IGKGSIDBSA-N	n.a.	n.a.	14845489	474.19	-3.385	0.77	0.594	9.0	0.0	125.57	11.0	4.0	InChI=1S/C25H30O9/c1-12(5-7-26)22(28)31-11-15(6-8-27)24(30)32-17-9-13(2)16-10-18-25(4,34-18)20(16)21-19(17)14(3)23(29)33-21/h5-6,16-21,26-27H,2-3,7-11H2,1,4H3/b12-5+,15-6+/t16-,17+,18+,19+,20-,21-,25+/m0/s1	DBIHKYLIDCOVHG-IGKGSIDBSA-N	C/C(=C\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H]3[C@](C)([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)O3
NPC117376	REVYTWNGZDPRKE-KESPAZQLSA-N	n.a.	n.a.	91667681	599.31	-4.055	2.324	2.168	10.0	1.0	112.99	10.0	7.0	InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,30+,31+,32-,33+/m1/s1	REVYTWNGZDPRKE-KESPAZQLSA-N	CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)c1ccccc1)[C@]13[C@H](CC[C@]4(CN(C)[C@H]3[C@@H]2[C@@H]([C@@H]14)OC)COC)OC)O)OC
NPC117381	QOYJDVFOAJUXAR-DOLQZWNJSA-N	n.a.	n.a.	21593209	188.14	-0.286	1.046	0.762	3.0	3.0	60.69	2.0	1.0	InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1	QOYJDVFOAJUXAR-DOLQZWNJSA-N	C[C@@H]1CC[C@H](C[C@@H]1O)[C@@](C)(CO)O
NPC117383	JCGKTYHBUICHCO-PMERELPUSA-N	n.a.	n.a.	102076461	694.33	-6.671	4.125	6.733	10.0	0.0	80.32	11.0	7.0	InChI=1S/C41H46N2O8/c1-42-16-14-24-19-32(44-3)33(45-4)21-27(24)30(42)18-23-10-12-25(13-11-23)51-38-29-20-31-35-26(15-17-43(31)2)37(47-6)41(50-9)40(49-8)36(35)28(29)22-34(46-5)39(38)48-7/h10-13,19-22,30H,14-18H2,1-9H3/t30-/m0/s1	JCGKTYHBUICHCO-PMERELPUSA-N	CN1CCc2cc(c(cc2[C@@H]1Cc1ccc(cc1)Oc1c2cc3c4c(CCN3C)c(c(c(c4c2cc(c1OC)OC)OC)OC)OC)OC)OC
NPC117384	OTQBOJJHLNJPTK-MWCGGFADSA-N	n.a.	n.a.	n.a.	416.11	-3.748	0.147	0.634	9.0	6.0	160.82	4.0	4.0	InChI=1S/C21H20O9/c22-8-15-17(26)19(28)21(30-15)18(27)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-7,15,17-19,21-24,26-28H,8H2/t15-,17-,18-,19+,21-/m1/s1	OTQBOJJHLNJPTK-MWCGGFADSA-N	c1cc(ccc1c1cc(=O)c2ccc(c([C@H]([C@@H]3[C@H]([C@@H]([C@@H](CO)O3)O)O)O)c2o1)O)O
NPC117387	KUIRIGZNHOTLPQ-RUDMXATFSA-N	n.a.	n.a.	14779758	330.07	-3.058	1.986	2.203	7.0	4.0	120.36	3.0	3.0	InChI=1S/C17H14O7/c1-23-17-12(20)6-13-14(16(17)22)15(21)9(7-24-13)4-8-2-3-10(18)11(19)5-8/h2-6,18-20,22H,7H2,1H3/b9-4+	KUIRIGZNHOTLPQ-RUDMXATFSA-N	COc1c(cc2c(C(=O)/C(=C/c3ccc(c(c3)O)O)/CO2)c1O)O
NPC117388	VLIUMVVQGMLOJG-NLXYCFSDSA-N	n.a.	n.a.	6432757	238.19	-3.211	2.991	2.947	2.0	1.0	29.46	1.0	3.0	InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15?/m1/s1	VLIUMVVQGMLOJG-NLXYCFSDSA-N	CC(C)[C@H]1CC[C@]2(C)C[C@@H]([C@]3(C)CCC12O3)O
NPC117390	ZFUOPNBNUOUKMM-ZPLZDAQUSA-N	n.a.	n.a.	5458272	420.18	-2.387	1.081	0.809	8.0	2.0	119.36	6.0	2.0	InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6+,12-7+,15-8+/t16-,17-,18+,19+,20+/m0/s1	ZFUOPNBNUOUKMM-ZPLZDAQUSA-N	C/C=C(\C)/C(=O)O[C@@H]1/C=C(\C)/[C@H](C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)O
NPC117400	ZJYZCTMFZPNBLL-GBRGBNGSSA-N	n.a.	n.a.	n.a.	278.12	-2.98	2.147	2.68	5.0	1.0	72.2	0.0	4.0	InChI=1S/C15H18O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,7,9-12H,3-4,6H2,1-2H3/t7-,9-,10+,11-,12+,15+/m1/s1	ZJYZCTMFZPNBLL-GBRGBNGSSA-N	C[C@@H]1[C@H]2[C@H]3C=C(CC[C@@H]4[C@](C)(C[C@@H]2OC1=O)O4)C(=O)O3
NPC117405	(1R,5R,6S,7S,8S,10R,11S)-6-Hydroxy-4-Oxopseudoguai-2(3)-En-12,8-Olide	(1S,3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione	CHEMBL1911129	15558960	264.14	-2.654	1.254	1.662	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10+,12-,13+,15+/m1/s1	ICKWITMQEROMDG-KRPLCOHASA-N	C[C@@H]1C[C@H]2[C@@H]([C@H](C)C(=O)O2)[C@@H]([C@@]2(C)[C@H]1C=CC2=O)O
NPC11741	UPUCZQWCCLUQMO-NWZHILLVSA-N	n.a.	n.a.	n.a.	512.28	-3.766	2.357	1.886	7.0	3.0	113.29	2.0	4.0	InChI=1S/C30H40O7/c1-15-6-8-20(17(3)12-25-27(23(32)10-15)19(5)29(34)36-25)14-21-28-24(33)11-16(2)7-9-22(31)18(4)13-26(28)37-30(21)35/h10-13,20-28,31-33H,5-9,14H2,1-4H3/b15-10+,16-11+,17-12-,18-13-/t20-,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1	UPUCZQWCCLUQMO-NWZHILLVSA-N	C/C/1=C\[C@H]([C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)\[C@@H](CC1)C[C@H]1[C@@H]2[C@H](/C=C(\C)/CC[C@H](/C(=C\[C@H]2OC1=O)/C)O)O)O
NPC117411	Formic Acid Methyl Ester	methyl formate	CHEMBL295026	7865	60.02	0.737	0.49	0.027	2.0	0.0	26.3	1.0	0.0	InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3	TZIHFWKZFHZASV-UHFFFAOYSA-N	COC=O
NPC117412	VDFXOVLRZXESAA-MLOZROLSSA-N	n.a.	n.a.	102316917	562.18	-4.966	3.823	4.722	10.0	0.0	107.98	7.0	6.0	InChI=1S/C31H30O10/c1-15-16(2)26(41-31(33)18-9-7-6-8-10-18)20-12-22-28(39-14-37-22)30(35-5)24(20)23-19(25(15)40-17(3)32)11-21-27(29(23)34-4)38-13-36-21/h6-12,15-16,25-26H,13-14H2,1-5H3/t15-,16+,25+,26-/m1/s1	VDFXOVLRZXESAA-MLOZROLSSA-N	C[C@@H]1[C@H](C)[C@H](c2cc3c(c(c2-c2c(cc4c(c2OC)OCO4)[C@H]1OC(=O)C)OC)OCO3)OC(=O)c1ccccc1
NPC117416	PGBNIHXXFQBCPU-UHFFFAOYSA-N	n.a.	n.a.	10534	636.28	-4.857	2.123	3.072	13.0	0.0	167.03	12.0	4.0	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3	PGBNIHXXFQBCPU-UHFFFAOYSA-N	CC(=CCCC1(C)C(=C)C2CCC1C2)C
NPC117418	Orientin	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	CHEMBL520866	5281675	448.1	-3.697	-0.024	0.757	11.0	8.0	201.28	3.0	4.0	InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1	PLAPMLGJVGLZOV-VPRICQMDSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC117423	UGPTYMLHEHFVJS-SFHVURJKSA-N	n.a.	n.a.	5319094	311.12	-3.623	2.571	2.085	5.0	2.0	71.81	4.0	3.0	InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1	UGPTYMLHEHFVJS-SFHVURJKSA-N	COc1cc2ccnc(c2cc1O)[C@H](c1ccc(cc1)O)OC
NPC117428	UTMCZQWBPGZOMZ-GARJFASQSA-N	n.a.	n.a.	21601926	461.03	-2.998	2.127	2.841	5.0	1.0	62.3	12.0	1.0	InChI=1S/C16H23Cl4N3O2S/c1-9(14(17)18)6-11(16(25)22-8-12-21-4-5-26-12)23(3)13(24)7-10(2)15(19)20/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,22,25)/t9-,10-,11+/m0/s1	UTMCZQWBPGZOMZ-GARJFASQSA-N	C[C@@H](C[C@H](C(=NCc1nccs1)O)N(C)C(=O)C[C@H](C)C(Cl)Cl)C(Cl)Cl
NPC11743	ONYJRUXYOCZIAW-UHFFFAOYSA-N	n.a.	n.a.	3024796	126.1	-1.266	1.613	2.214	1.0	1.0	20.23	4.0	0.0	InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,6-7,9H,4-5,8H2,1H3	ONYJRUXYOCZIAW-UHFFFAOYSA-N	CC=CCCC=CCO
NPC117433	HITLMPHPGUZLGI-WXTRFUDFSA-N	n.a.	n.a.	102007952	291.05	-5.742	2.738	3.235	5.0	1.0	68.65	0.0	5.0	InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,15+,18-,19-,20+/m1/s1	HITLMPHPGUZLGI-WXTRFUDFSA-N	C[C@@]12CCC[C@](C)([C@H]1CC[C@]13C[C@@H](CC[C@@H]23)[C@H](C1)C(=O)[O-])C(=O)[O-]
NPC117437	XPNTUFZVLSDQBO-UHFFFAOYSA-N	n.a.	n.a.	9932003	422.17	-3.58	3.904	5.326	6.0	3.0	88.38	7.0	3.0	InChI=1S/C25H26O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-11,13-14,26-28H,12H2,1-4H3	XPNTUFZVLSDQBO-UHFFFAOYSA-N	CC(=CCOc1ccc(cc1O)c1c(cc(c2ccc(cc2)O)c(c1O)OC)OC)C
NPC117442	HUNMNXDXOYNQBX-BYCMXARLSA-N	n.a.	n.a.	n.a.	236.18	-3.384	2.552	2.279	2.0	2.0	40.46	2.0	2.0	InChI=1S/C15H24O2/c1-11-5-4-6-13-7-8-15(17,12(2)9-16)10-14(11,13)3/h6,11,16-17H,2,4-5,7-10H2,1,3H3/t11-,14+,15-/m1/s1	HUNMNXDXOYNQBX-BYCMXARLSA-N	C[C@@H]1CCC=C2CC[C@@](C[C@@]12C)(C(=C)CO)O
NPC117445	Lanatoside C	[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate	CHEMBL506569	656630	984.49	-4.255	2.376	2.484	20.0	9.0	295.35	12.0	9.0	InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1	JAYAGJDXJIDEKI-PTGWOZRBSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC117450	PDICCECAPKBDBB-UHFFFAOYSA-N	n.a.	CHEMBL3236668	n.a.	352.02	-4.588	0.156	0.162	8.0	1.0	131.86	0.0	5.0	InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H	PDICCECAPKBDBB-UHFFFAOYSA-N	O=C1c2oc3c(c2C(=O)c2c1c1cc(O)c(cc1o2)O)cc(c(c3)O)O
NPC117451	ZLPMIHAVSWBSMF-DJFZVPLDSA-N	n.a.	n.a.	10863519	462.19	-3.484	1.356	2.309	9.0	3.0	147.43	6.0	3.0	InChI=1S/C24H30O9/c1-10(25)7-14-17(28)15-16(21(18(14)29)33-12(3)27)24(6)9-13(32-11(2)26)8-23(4,5)22(24)20(31)19(15)30/h10,13,25,28-29,31H,7-9H2,1-6H3/t10?,13-,24+/m0/s1	ZLPMIHAVSWBSMF-DJFZVPLDSA-N	CC(Cc1c(c2c(c(c1O)OC(=O)C)[C@@]1(C)C[C@H](CC(C)(C)C1=C(C2=O)O)OC(=O)C)O)O
NPC117456	GTLSDZFMBIECEJ-CORIIIEPSA-N	n.a.	n.a.	5317159	220.18	-3.996	3.703	3.639	1.0	0.0	17.07	0.0	2.0	InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m0/s1	GTLSDZFMBIECEJ-CORIIIEPSA-N	CC(=C1CC[C@H]2C(=O)CC[C@H](C)[C@@]2(C)C1)C
NPC117478	Astragalin Heptaacetate	[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate	CHEMBL1774168	12900986	742.17	-5.001	1.678	2.366	18.0	0.0	232.77	18.0	4.0	InChI=1S/C35H34O18/c1-15(36)44-14-27-31(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(52-27)53-32-29(43)28-25(47-18(4)39)12-24(46-17(3)38)13-26(28)51-30(32)22-8-10-23(11-9-22)45-16(2)37/h8-13,27,31,33-35H,14H2,1-7H3/t27-,31-,33+,34-,35+/m1/s1	XNIDEUYQVRRKJJ-FZPNTLRJSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC117482	VZZORQCDLWXFQF-PUIBNRJISA-N	n.a.	n.a.	16203399	500.35	-5.178	5.508	6.433	5.0	1.0	80.67	9.0	3.0	InChI=1S/C23H26O13/c1-31-13-6-10(21(28)29)4-5-12(13)35-23-20(27)19(26)18(25)16(36-23)9-34-22(30)11-7-14(32-2)17(24)15(8-11)33-3/h4-8,16,18-20,23-27H,9H2,1-3H3,(H,28,29)/p-1/t16-,18-,19+,20-,23-/m1/s1	VZZORQCDLWXFQF-PUIBNRJISA-N	COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)OC)[O-])OC)O1)O)O)O)C(=O)O
NPC117484	SUSDZWDMNJCYTN-UHFFFAOYSA-N	n.a.	n.a.	527142	150.1	-1.652	1.237	1.799	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-5,10-11H,1,6H2,2-3H3	SUSDZWDMNJCYTN-UHFFFAOYSA-N	C=C(C)C1=CC=C(C)C(C1)O
NPC117493	BOTWFXYSPFMFNR-RTBURBONSA-N	n.a.	n.a.	9018	296.31	-6.647	6.018	7.932	1.0	1.0	20.23	13.0	0.0	InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/t18-,19-/m1/s1	BOTWFXYSPFMFNR-RTBURBONSA-N	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=CCO)C
NPC117508	NJQNQSXHTVMRPO-SEPBJMAISA-N	n.a.	n.a.	n.a.	458.18	-2.045	-0.404	-0.134	11.0	7.0	178.53	7.0	3.0	InChI=1S/C21H30O11/c1-3-4-10-5-6-12(11(22)7-10)31-21-19(28)17(26)15(24)13(32-21)8-29-20-18(27)16(25)14(23)9(2)30-20/h3,5-7,9,13-28H,1,4,8H2,2H3/t9-,13+,14-,15+,16+,17-,18+,19+,20-,21-/m0/s1	NJQNQSXHTVMRPO-SEPBJMAISA-N	C=CCc1ccc(c(c1)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O
NPC117509	VBBBEPSYZZJGLL-XIKZFJPTSA-N	n.a.	n.a.	52931465	464.35	-4.499	4.564	4.828	5.0	3.0	79.15	3.0	5.0	InChI=1S/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24+,25?,26-,27-,28+/m1/s1	VBBBEPSYZZJGLL-XIKZFJPTSA-N	CC[C@H]1[C@H](C[C@H]2[C@@H]3C[C@@H]([C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O[C@@]1(C)C(C[C@@H](C)CO1)O
NPC117514	FQEXRDMYDXBXEO-VIFPVBQESA-N	n.a.	n.a.	13965283	152.12	-0.797	1.543	2.526	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-6,9,11H,7H2,1-3H3/t9-/m0/s1	FQEXRDMYDXBXEO-VIFPVBQESA-N	CC1=CC[C@H](C=C1)C(C)(C)O
NPC117527	KYELXPJVGNZIGC-OUJFGGGASA-N	n.a.	n.a.	102119835	427.31	-4.406	4.164	3.898	4.0	2.0	58.56	0.0	6.0	InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22?,24+,25-,26+,27-/m0/s1	KYELXPJVGNZIGC-OUJFGGGASA-N	C[C@H]1C[C@@H]2[C@H]([C@@H](C)[C@@]3(CC[C@@H]4C(=C3C)C[C@H]3[C@H]4CC(=O)C4C[C@H](CC[C@]34C)O)O2)NC1
NPC117529	IQFYYKKMVGJFEH-CKHMMZHJSA-N	n.a.	n.a.	11085982	243.1	-1.075	-0.8	-0.826	7.0	3.0	104.55	2.0	2.0	InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D	IQFYYKKMVGJFEH-CKHMMZHJSA-N	Cc1cn([C@H]2C[C@@]([C@@H](CO)O2)(O)[2H])c(=O)nc1O
NPC117537	UHEVLQYOSGCRMM-JQVUJYARSA-N	n.a.	n.a.	5317405	576.49	-7.93	6.366	9.934	2.0	0.0	18.46	1.0	9.0	InChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26?,27?,28-,29?,30?,31?,32?,33+,36-,37-,38?,39?,40+/m1/s1	UHEVLQYOSGCRMM-JQVUJYARSA-N	CC1(C)CCC[C@]2(C)C1CCC13CC(CCC23)[C@@H](C1)[C@H]1OC[C@]2(CC34CCC5C(C)(C)CCC[C@@]5(C)C4CCC2C3)O1
NPC117543	ZGHFDIIVVIFNPS-UHFFFAOYSA-N	n.a.	n.a.	13143	84.06	-0.294	0.907	0.739	1.0	0.0	17.07	1.0	0.0	InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3	ZGHFDIIVVIFNPS-UHFFFAOYSA-N	C=C(C)C(=O)C
NPC117570	AXWRJPJILHTYGR-UHFFFAOYSA-N	n.a.	n.a.	n.a.	510.15	-5.672	4.112	5.474	10.0	2.0	137.82	10.0	3.0	InChI=1S/C27H26O10/c1-13-7-16(33-4)10-19(28)22(13)26(31)36-17-8-14(2)23(20(29)11-17)27(32)37-18-9-15(3)24(25(30)35-6)21(12-18)34-5/h7-12,28-29H,1-6H3	AXWRJPJILHTYGR-UHFFFAOYSA-N	Cc1cc(cc(c1C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)OC)C(=O)OC)O)OC
NPC117572	Icosapent	(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid	CHEMBL460026	446284	302.22	-2.688	1.953	1.059	2.0	1.0	37.3	13.0	0.0	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-	JAZBEHYOTPTENJ-JLNKQSITSA-N	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
NPC117579	Decussatin	8-hydroxy-1,2,6-trimethoxyxanthen-9-one	CHEMBL26323	5378284	302.08	-3.36	2.732	2.966	6.0	1.0	78.13	3.0	3.0	InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3	VYRIGRQQKUZPEX-UHFFFAOYSA-N	COc1cc(c2c(c1)oc1ccc(c(c1c2=O)OC)OC)O
NPC117581	MGQCJMAMKIFKOH-HHQLMWAKSA-N	n.a.	n.a.	n.a.	456.36	-4.285	4.281	5.114	3.0	2.0	57.53	1.0	5.0	InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,14,16-17,22H,6-9,11-13H2,1-5H3/b15-10+/t16-,17-,19+,20-/m1/s1	MGQCJMAMKIFKOH-HHQLMWAKSA-N	C/C(=C\C=O)/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O
NPC117584	VKJDYXCAVKUJHY-CJKPYVLXSA-N	n.a.	n.a.	11968771	552.42	-3.105	6.305	11.108	4.0	4.0	80.92	6.0	6.0	InChI=1S/C27H46O8/c1-24(15-34-23-21(31)20(30)22(33-3)17(12-28)35-23)8-4-9-25(2)18(24)7-10-26-11-16(5-6-19(25)26)27(32,13-26)14-29/h16-23,28-32H,4-15H2,1-3H3/t16?,17-,18?,19?,20-,21-,22-,23-,24?,25?,26?,27+/m1/s1	VKJDYXCAVKUJHY-CJKPYVLXSA-N	CC1(CCCC2(C)C1CCC13CC(CCC23)[C@](C1)(CO)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC)O)O
NPC117587	XUHJBXVYNBQQBD-SJJFEUKHSA-N	n.a.	n.a.	102004423	631.3	-3.779	1.422	1.229	12.0	3.0	153.45	10.0	7.0	InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1	XUHJBXVYNBQQBD-SJJFEUKHSA-N	CC(=O)O[C@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)[C@]23[C@H](C[C@H]([C@]4(CN(C)[C@@H]3C1[C@@H]([C@@H]24)OC)COC)O)OC
NPC117596	Dimethyl Secoxyloganoside	methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate	CHEMBL3092673	14105070	418.15	-1.024	0.088	0.169	11.0	4.0	161.21	9.0	2.0	InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1	MPCHHOVJEMEKKG-VPNMNMBESA-N	C=C[C@@H]1[C@H](CC(=O)OC)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC117605	WIOGVNILWQDVPU-DFANHVCBSA-N	n.a.	n.a.	n.a.	386.21	-4.015	3.482	3.7	5.0	0.0	61.83	7.0	2.0	InChI=1S/C23H30O5/c1-6-7-11-21(27-17(4)24)20-14-26-23(28-18(5)25)22-16(3)10-8-9-15(2)12-13-19(20)22/h7,9,14,19,21-23H,1,3,8,10-13H2,2,4-5H3/b15-9+/t19-,21+,22+,23-/m1/s1	WIOGVNILWQDVPU-DFANHVCBSA-N	C=C=CC[C@@H](C1=CO[C@@H]([C@H]2C(=C)CC/C=C(\C)/CC[C@H]12)OC(=O)C)OC(=O)C
NPC117609	6-Hydroxy Plumbagin	5,6-dihydroxy-2-methylnaphthalene-1,4-dione	CHEMBL1094243	13468231	204.04	-2.445	1.589	1.82	4.0	2.0	74.6	0.0	2.0	InChI=1S/C11H8O4/c1-5-4-8(13)9-6(10(5)14)2-3-7(12)11(9)15/h2-4,12,15H,1H3	HWWWTOHAFWXPCB-UHFFFAOYSA-N	CC1=CC(=O)c2c(C1=O)ccc(c2O)O
NPC117614	KMPWYEUPVWOPIM-YNRGSOABSA-O	n.a.	n.a.	25201430	294.17	-3.067	2.3	2.424	3.0	1.0	36.36	3.0	5.0	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14?,18-,19+/m0/s1	KMPWYEUPVWOPIM-YNRGSOABSA-O	C=C[C@H]1CN2CCC1C[C@H]2[C@@H](c1cc[nH+]c2ccccc12)O
NPC117618	UZGBFKPFSSDTEP-XKDQDITESA-N	n.a.	n.a.	n.a.	442.42	-6.828	5.658	7.52	1.0	1.0	20.23	0.0	5.0	InChI=1S/C31H54O/c1-25(2)14-15-27(5)16-18-30(8)22-12-13-29(7)21(10-11-24(32)26(29,3)4)28(22,6)17-19-31(30,9)23(27)20-25/h21-24,32H,10-20H2,1-9H3/t21-,22+,23-,24+,27-,28+,29+,30-,31+/m1/s1	UZGBFKPFSSDTEP-XKDQDITESA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@H](CC[C@@H](C5(C)C)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
NPC117628	IXWWTVSMMIIIFZ-UKBVIRROSA-N	n.a.	n.a.	101289836	400.2	-3.219	2.959	3.038	7.0	2.0	88.1	5.0	4.0	InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14+,18-,22-/m1/s1	IXWWTVSMMIIIFZ-UKBVIRROSA-N	CC[C@@H]1CN2CC[C@@]3([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)c1c(cccc1O)N=C3O
NPC117632	LQJDEKSQQRKNEE-SFVCMNKQSA-N	n.a.	n.a.	101366551	514.22	-4.146	2.131	3.546	9.0	1.0	124.8	3.0	6.0	InChI=1S/C28H34O9/c1-14(29)34-18-11-17-24(2,3)36-19(31)7-9-25(17,4)20-16(30)12-26(5)21(15-8-10-33-13-15)35-23(32)22-28(26,37-22)27(18,20)6/h7-10,13,16-18,20-22,30H,11-12H2,1-6H3/t16-,17-,18+,20+,21-,22+,25-,26-,27+,28+/m0/s1	LQJDEKSQQRKNEE-SFVCMNKQSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2[C@H](C[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4[C@@]3([C@]12C)O4)O
NPC117652	SIKJAQJRHWYJAI-UHFFFAOYSA-O	n.a.	n.a.	4528438	117.06	-2.151	2.443	2.292	1.0	1.0	15.79	0.0	2.0	InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H/p+1	SIKJAQJRHWYJAI-UHFFFAOYSA-O	c1ccc2c(c1)C=C[NH2+]2
NPC117663	XHVLQVKNFXXHCM-ZOHFWAJNSA-N	n.a.	n.a.	69624247	502.33	-3.552	2.102	3.304	6.0	4.0	115.06	2.0	5.0	InChI=1S/C30H46O6/c1-16-7-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)13-19(32)23-26(3)14-20(33)24(34)27(4,15-31)21(26)8-9-29(23,28)6/h13,16-17,20-24,31,33-34H,7-12,14-15H2,1-6H3,(H,35,36)/t16-,17+,20-,21-,22+,23-,24+,26+,27+,28-,29-,30+/m1/s1	XHVLQVKNFXXHCM-ZOHFWAJNSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC117668	Ardimerin Digallate	[(2R,3S,4R,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]benzo[c][1,5]benzodioxocin-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL228115	16681402	960.18	-2.386	0.571	1.381	26.0	14.0	425.34	12.0	7.0	InChI=1S/C42H40O26/c1-61-33-13(35-29(53)27(51)25(49)21(65-35)9-63-39(57)11-3-17(43)23(47)18(44)4-11)7-15-37(31(33)55)67-42(60)16-8-14(34(62-2)32(56)38(16)68-41(15)59)36-30(54)28(52)26(50)22(66-36)10-64-40(58)12-5-19(45)24(48)20(46)6-12/h3-8,21-22,25-30,35-36,43-56H,9-10H2,1-2H3/t21-,22-,25-,26-,27+,28+,29-,30-,35+,36+/m1/s1	DXKGWDISVOGUDQ-XHWFIBSOSA-N	COc1c(O)c2OC(=O)c3cc([C@@H]4O[C@H](COC(=O)c5cc(O)c(c(c5)O)O)[C@H]([C@@H]([C@H]4O)O)O)c(c(c3OC(=O)c2cc1[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)OC
NPC117674	1,2-Dihydrotanshinone	1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione	CHEMBL1813349	105119	278.09	-6.644	3.337	4.382	3.0	0.0	47.28	0.0	4.0	InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3	OYOSADAKNZWZGA-UHFFFAOYSA-N	O=C1c2c3CCC=C(c3ccc2c2c(C1=O)c(C)co2)C
NPC117684	MZFBAUGRTNOBAQ-FELYCJIBSA-N	n.a.	n.a.	n.a.	1396.63	-3.036	1.098	1.645	30.0	15.0	465.42	19.0	11.0	InChI=1S/C68H100O30/c1-29-52(95-57-48(80)44(76)38(27-89-57)93-56-47(79)42(74)36(72)26-88-56)46(78)50(82)58(90-29)96-54-51(83)53(94-41(73)16-11-31-9-12-32(87-8)13-10-31)30(2)91-60(54)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-59-49(81)45(77)43(75)37(25-69)92-59)66(7,61(84)85)40(64)17-18-65(39,6)68(33,28-70)22-21-67/h9-14,16,29-30,34-40,42-60,69-72,74-83H,15,17-28H2,1-8H3,(H,84,85)/b16-11+/t29-,30+,34+,35+,36+,37-,38-,39-,40-,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58-,59+,60-,64-,65-,66+,67+,68+/m1/s1	MZFBAUGRTNOBAQ-FELYCJIBSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@@H]([C@H](C)O[C@@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)/C=C/c1ccc(cc1)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O
NPC117685	Kravanhin A	(3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione	CHEMBL2333380	71578892	332.2	-3.828	3.56	3.349	4.0	2.0	70.67	0.0	4.0	InChI=1S/C20H28O4/c1-18(2)13-10-15(22)20(4)12(19(13,3)8-7-14(18)21)6-5-11-9-16(23)24-17(11)20/h9,12-14,17,21H,5-8,10H2,1-4H3/t12-,13+,14+,17+,19-,20-/m1/s1	VSYSMEJHJXRXIB-OKBOKOAFSA-N	CC1(C)[C@@H]2CC(=O)[C@@]3(C)[C@H](CCC4=CC(=O)O[C@H]34)[C@@]2(C)CC[C@@H]1O
NPC117688	QYNJFMAOIGSDFO-OCFIBWRFSA-N	n.a.	n.a.	129837303	664.35	-1.213	2.797	1.762	12.0	7.0	203.44	10.0	5.0	InChI=1S/C29H46O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h9,19-22,24-26,30H,8,10-11,13-14,16-18H2,1-7H3/t20-,21+,22+,24-,25+,26+,28+,29-/m1/s1	QYNJFMAOIGSDFO-OCFIBWRFSA-N	CC(C)C(C)(C)C#C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC117691	PRAUVHZJPXOEIF-VGKQSNDQSA-N	n.a.	n.a.	6710742	504.35	-3.834	2.126	3.14	6.0	5.0	118.22	2.0	5.0	InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1	PRAUVHZJPXOEIF-VGKQSNDQSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)C5[C@@H](C[C@@]34C)O)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC117702	Antiaroside G	(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid	CHEMBL1169852	49799052	582.27	-3.048	-0.008	0.485	12.0	8.0	210.51	4.0	6.0	InChI=1S/C29H42O12/c1-13-21(32)22(33)23(34)24(40-13)41-15-3-7-28(25(35)36)18-10-19(30)26(2)16(14-9-20(31)39-12-14)5-8-29(26,38)17(18)4-6-27(28,37)11-15/h9,13,15-19,21-24,30,32-34,37-38H,3-8,10-12H2,1-2H3,(H,35,36)/t13-,15-,16+,17+,18-,19+,21-,22+,23+,24+,26-,27-,28+,29-/m0/s1	PQWNIWYZNGKIOH-MYORHWLFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]1CC[C@@]2([C@H]3C[C@H]([C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)O)C(=O)O)O)O)O
NPC117706	XARTTWLFBGJXMU-LGXXGBBLSA-N	n.a.	n.a.	9986931	666.4	-3.138	1.164	2.024	11.0	8.0	197.37	5.0	6.0	InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-35(23,6)34(18,5)11-12-36(19,30(44)45)15-24(31)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19?,20-,21+,22?,23?,24-,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1	XARTTWLFBGJXMU-LGXXGBBLSA-N	CC1(C)CC2C3=CCC4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@@H]1O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC117707	LIEMWVYKRWIQMX-IBEHDNSVSA-N	n.a.	n.a.	21579141	326.14	-1.75	0.473	0.559	7.0	4.0	108.61	6.0	2.0	InChI=1S/C16H22O7/c1-3-4-9-5-6-10(21-2)11(7-9)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1	LIEMWVYKRWIQMX-IBEHDNSVSA-N	C=CCc1ccc(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC117712	Samaderins C	n.a.	CHEMBL2270646	70697767	364.15	-3.562	0.219	0.744	7.0	3.0	113.29	0.0	5.0	InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1	PDGZDUYWUXJXRO-ANPVQLFHSA-N	O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C[C@@H]3[C@]([C@H]1[C@H]2O)(C)[C@H](O)[C@H](C=C3C)O)C
NPC117713	Usimine B	n.a.	CHEMBL514578	n.a.	473.13	-2.311	0.387	1.344	11.0	4.0	187.86	7.0	3.0	InChI=1S/C23H23NO10/c1-8-18(29)16(10(3)25)20-17(19(8)30)23(4)13(34-20)7-12(26)15(21(23)31)9(2)24-11(22(32)33)5-6-14(27)28/h7,11,26,29-30H,5-6H2,1-4H3,(H,27,28)(H,32,33)/b24-9+/t11-,23-/m0/s1	WFFMTGCIAAQCKO-YBIMWRBWSA-N	OC(=O)CC[C@@H](C(=O)O)/N=C(/C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)\C
NPC117714	Nephelioside V	(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL477836	21575019	868.52	-4.26	3.602	3.478	15.0	9.0	237.45	7.0	8.0	InChI=1S/C46H76O15/c1-41(2)15-16-43(5)23(17-41)22-9-10-28-44(6)13-12-30(42(3,4)27(44)11-14-45(28,7)46(22,8)18-29(43)50)59-40-37(61-39-35(55)33(53)32(52)26(19-47)58-39)36(25(49)21-57-40)60-38-34(54)31(51)24(48)20-56-38/h9,23-40,47-55H,10-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,43-,44-,45+,46+/m0/s1	OHNDWYDTYQVTSN-TZNBZXACSA-N	CC1(C)CC[C@@]2(C)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC117716	Hyperjovinol B	1-[(8aR,10aR)-1,3-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]-2-methylpropan-1-one	CHEMBL526163	10314717	332.2	-4.098	4.295	5.576	4.0	2.0	66.76	2.0	3.0	InChI=1S/C20H28O4/c1-11(2)17(22)16-13(21)10-14-12(18(16)23)9-15-19(3,4)7-6-8-20(15,5)24-14/h10-11,15,21,23H,6-9H2,1-5H3/t15-,20-/m1/s1	CDSIDDNDJFYVNH-FOIQADDNSA-N	CC(C(=O)c1c(O)cc2c(c1O)C[C@H]1[C@@](O2)(C)CCCC1(C)C)C
NPC117717	Artabonatine B	n.a.	CHEMBL458523	10614948	311.12	-2.98	1.936	1.336	5.0	2.0	59.95	1.0	5.0	InChI=1S/C18H17NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-5,14-15,19-20H,6-8H2,1H3/t14-,15+/m0/s1	INJOIUDEEULGCE-LSDHHAIUSA-N	COc1c2OCOc2c2c3c1CCN[C@@H]3[C@@H](c1c2cccc1)O
NPC11772	VMCISURPPYIOPJ-SXRPXPHNSA-N	n.a.	n.a.	5321645	450.23	-2.319	0.747	1.566	8.0	2.0	127.2	5.0	3.0	InChI=1S/C24H34O8/c1-11-15(27)8-9-23(7)18(11)20(31-13(3)25)24(22(5,6)30)10-16(28)12(2)17(24)19(29)21(23)32-14(4)26/h15,18-21,27,29-30H,1,8-10H2,2-7H3/t15-,18-,19+,20+,21+,23+,24-/m0/s1	VMCISURPPYIOPJ-SXRPXPHNSA-N	C=C1[C@H](CC[C@]2(C)[C@@H]1[C@H]([C@@]1(CC(=O)C(=C1[C@H]([C@H]2OC(=O)C)O)C)C(C)(C)O)OC(=O)C)O
NPC117724	JLPULHDHAOZNQI-ZTIMHPMXSA-N	n.a.	n.a.	5287971	757.56	-2.887	2.855	7.31	9.0	0.0	111.19	40.0	0.0	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1	JLPULHDHAOZNQI-ZTIMHPMXSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
NPC117725	HXDZLFUHDRROSD-VSNVWPBOSA-N	n.a.	n.a.	n.a.	683.61	-2.087	5.174	10.627	7.0	6.0	130.25	38.0	0.0	InChI=1S/C41H81NO6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(44)40(47)34-39(46)36(35-43)42-41(48)38(45)33-31-29-27-25-22-14-12-10-8-6-4-2/h26,28,36-40,43-47H,3-25,27,29-35H2,1-2H3,(H,42,48)/b28-26+/t36-,37-,38+,39-,40+/m0/s1	HXDZLFUHDRROSD-VSNVWPBOSA-N	CCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@H](CO)N=C([C@@H](CCCCCCCCCCCCC)O)O)O)O)O
NPC117727	SAXZVTNJSXEHAJ-FHIHXZLISA-N	n.a.	n.a.	n.a.	324.19	-3.027	2.14	3.13	5.0	2.0	83.83	6.0	2.0	InChI=1S/C18H28O5/c1-11(2)18(22)7-6-12(3)14-5-4-13(8-15(14)18)10-23-17(21)9-16(19)20/h8,11-12,14-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t12-,14+,15+,18+/m1/s1	SAXZVTNJSXEHAJ-FHIHXZLISA-N	CC(C)[C@]1(CC[C@@H](C)[C@@H]2CCC(=C[C@H]12)COC(=O)CC(=O)O)O
NPC117731	YHNACLJWDADFPC-UHFFFAOYSA-N	n.a.	n.a.	n.a.	260.03	-3.461	1.47	1.162	6.0	1.0	89.88	3.0	3.0	InChI=1S/C13H8O6/c14-6-10(16)19-13-11-8(3-4-17-11)5-7-1-2-9(15)18-12(7)13/h1-5,14H,6H2	YHNACLJWDADFPC-UHFFFAOYSA-N	c1cc(=O)oc2c1cc1ccoc1c2OC(=O)CO
NPC117733	OMJAWWPQNWDDBQ-HYQORKNFSA-N	n.a.	n.a.	n.a.	568.43	-4.035	4.007	5.245	2.0	2.0	40.46	13.0	1.0	InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27-,31-17+,32-18+,33-21+,34-23+,35-24+/t38-/m0/s1	OMJAWWPQNWDDBQ-HYQORKNFSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C\[C@@H](C(C)(C)O)O
NPC117736	RETHOWGCGNZYSL-UHFFFAOYSA-N	n.a.	n.a.	195343	778.41	-3.317	2.305	3.15	14.0	7.0	229.74	7.0	7.0	InChI=1S/C41H62O14/c1-35(2)23-8-11-40(7)29(22(43)16-20-21-17-37(4,34(49)50)13-12-36(21,3)14-15-39(20,40)6)38(23,5)10-9-24(35)53-32-28(26(45)25(44)27(54-32)31(47)48)55-33-30(46)41(51,18-42)19-52-33/h16,21,23-30,32-33,42,44-46,51H,8-15,17-19H2,1-7H3,(H,47,48)(H,49,50)	RETHOWGCGNZYSL-UHFFFAOYSA-N	CC1(C)C2CCC3(C)C(C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)C2(C)CCC1OC1C(C(C(C(C(=O)O)O1)O)O)OC1C(C(CO)(CO1)O)O
NPC117743	ORRYWOBRSQRASU-ZOKOZUFBSA-N	n.a.	n.a.	14756314	536.19	-3.985	0.356	0.428	12.0	6.0	176.76	7.0	5.0	InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(26(14,32)11-36-23)13-4-6-16(18(8-13)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1	ORRYWOBRSQRASU-ZOKOZUFBSA-N	COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@H](c3ccc(c(c3)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@]2(CO1)O
NPC117749	ZZTHVSDJFCDCGT-DTBLUQRWSA-N	n.a.	n.a.	102021585	808.5	-3.912	4.313	4.207	13.0	7.0	204.83	12.0	6.0	InChI=1S/C44H72O13/c1-22(2)11-10-12-23(3)25-13-17-44(9)32(25)26(47)19-30-42(7)16-15-31(41(5,6)29(42)14-18-43(30,44)8)56-40-38(36(51)33(48)27(20-45)54-40)57-39-37(52)35(50)34(49)28(55-39)21-53-24(4)46/h11,25-40,45,47-52H,3,10,12-21H2,1-2,4-9H3/t25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,42+,43-,44-/m1/s1	ZZTHVSDJFCDCGT-DTBLUQRWSA-N	CC(=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O)O)C
NPC117754	PIYPSEKICNYSKT-UHFFFAOYSA-N	n.a.	n.a.	5318136	270.05	-5.115	2.561	3.215	5.0	2.0	83.83	1.0	3.0	InChI=1S/C15H10O5/c1-20-15-10(17)6-5-8-12(15)14(19)7-3-2-4-9(16)11(7)13(8)18/h2-6,16-17H,1H3	PIYPSEKICNYSKT-UHFFFAOYSA-N	COc1c(ccc2c1C(=O)c1cccc(c1C2=O)O)O
NPC117756	JWFRNGYBHLBCMB-SRQIZXRXSA-N	n.a.	n.a.	6857598	148.07	0.276	-1.267	-1.513	4.0	3.0	77.76	4.0	0.0	InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1	JWFRNGYBHLBCMB-SRQIZXRXSA-N	C[C@H]([C@@H]([C@H](CC=O)O)O)O
NPC117764	KRUUFZOGJRHNOC-PUQPBAPESA-N	n.a.	n.a.	n.a.	652.24	-3.169	1.567	1.572	15.0	7.0	223.29	13.0	4.0	InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(44-15)46-29-27(39)30(42-11-10-17-4-7-18(32)20(34)12-17)45-22(28(29)41-3)14-43-23(35)9-6-16-5-8-19(33)21(13-16)40-2/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1	KRUUFZOGJRHNOC-PUQPBAPESA-N	C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]1OC)O)O)O)O
NPC117771	GKDWKIXAWIIXNJ-SUUQOBMMSA-N	n.a.	n.a.	70789332	610.31	-5.998	4.226	5.156	9.0	0.0	90.91	11.0	4.0	InChI=1S/C35H46O9/c1-12-23-19(2)33(21-13-27(39-6)29(41-8)16-25(21)37-4)20(3)34(22-14-28(40-7)30(42-9)17-26(22)38-5)35(23)18-31(43-10)24(36)15-32(35)44-11/h13-20,23,33-34H,12H2,1-11H3/t19-,20+,23+,33-,34+,35+/m0/s1	GKDWKIXAWIIXNJ-SUUQOBMMSA-N	CC[C@@H]1[C@H](C)[C@@H]([C@@H](C)[C@H](c2cc(c(cc2OC)OC)OC)[C@@]21C=C(C(=O)C=C2OC)OC)c1cc(c(cc1OC)OC)OC
NPC117774	SLIVGKVXFMMUFR-UHFFFAOYSA-N	n.a.	n.a.	5316623	376.12	-2.76	1.328	2.599	8.0	4.0	133.52	6.0	2.0	InChI=1S/C19H20O8/c1-8(20)16-14(26-3)6-12(22)10(18(16)24)5-11-13(23)7-15(27-4)17(9(2)21)19(11)25/h6-7,22-25H,5H2,1-4H3	SLIVGKVXFMMUFR-UHFFFAOYSA-N	CC(=O)c1c(cc(c(Cc2c(cc(c(C(=O)C)c2O)OC)O)c1O)O)OC
NPC117780	Meso-Monomethyldihydroguaiaretic Acid	4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol	CHEMBL551810	11725068	344.2	-4.946	4.123	4.433	4.0	1.0	47.92	8.0	2.0	InChI=1S/C21H28O4/c1-14(10-16-6-8-18(22)20(12-16)24-4)15(2)11-17-7-9-19(23-3)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m1/s1	NNYAKQAKXHZMKI-CABCVRRESA-N	C[C@H](Cc1ccc(c(c1)OC)O)[C@@H](C)Cc1ccc(c(c1)OC)OC
NPC117785	HTUZNQGPJMIELO-KURKYZTESA-N	n.a.	n.a.	14550228	270.29	-6.307	5.666	6.873	1.0	1.0	20.23	12.0	0.0	InChI=1S/C18H38O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-19H,6-14H2,1-5H3/t16-,17-,18+/m1/s1	HTUZNQGPJMIELO-KURKYZTESA-N	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)O
NPC117793	ASUGSTOITALCMH-IEYRQQLISA-N	n.a.	n.a.	9936050	508.12	-4.012	0.253	0.483	13.0	7.0	208.74	6.0	4.0	InChI=1S/C23H24O13/c1-32-11-4-3-8(5-9(11)25)20-18(30)16(28)14-10(26)6-12(33-2)21(22(14)35-20)36-23-19(31)17(29)15(27)13(7-24)34-23/h3-6,13,15,17,19,23-27,29-31H,7H2,1-2H3/t13-,15-,17+,19-,23+/m1/s1	ASUGSTOITALCMH-IEYRQQLISA-N	COc1ccc(cc1O)c1c(c(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O)O
NPC11780	MQPHVIPKLRXGDJ-GJMOJQLCSA-N	n.a.	n.a.	10329459	152.12	-2.535	3.405	2.915	1.0	0.0	17.07	0.0	3.0	InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1	MQPHVIPKLRXGDJ-GJMOJQLCSA-N	C[C@@H]1[C@H]2C[C@@H](CC1=O)C2(C)C
NPC117804	(E)-4-((1R,4R)-4-Hydroxy-2,6,6-Trimethylcyclohex-2-Enyl)But-3-En-2-One	(E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one	CHEMBL458125	10889124	208.15	-2.532	1.563	2.367	2.0	1.0	37.3	2.0	1.0	InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+/t11-,12-/m0/s1	FDSNVAKZRJLMJN-WTIVYXKASA-N	CC1=C[C@@H](CC(C)(C)[C@H]1/C=C/C(=O)C)O
NPC117805	UNVVQTWUKUDMIO-OJJBNWKCSA-N	n.a.	n.a.	n.a.	970.48	-3.073	0.94	1.022	20.0	10.0	318.12	11.0	8.0	InChI=1S/C48H74O20/c1-43(2)14-15-48(42(60)61)22(16-43)21-8-9-26-44(3)12-11-28(45(4,20-50)25(44)10-13-46(26,5)47(21,6)17-27(48)52)65-41-37(68-40-33(57)31(55)30(54)24(18-49)64-40)35(34(58)36(67-41)38(59)62-7)66-39-32(56)29(53)23(51)19-63-39/h8,20,22-37,39-41,49,51-58H,9-19H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,39-,40-,41+,44-,45-,46+,47+,48+/m0/s1	UNVVQTWUKUDMIO-OJJBNWKCSA-N	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC117820	QMNWISYXSJWHRY-BTUAQNSKSA-N	n.a.	n.a.	24720993	784.46	-3.485	2.381	2.395	14.0	9.0	228.22	7.0	8.0	InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24?,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1	QMNWISYXSJWHRY-BTUAQNSKSA-N	CC1(C)C(CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC117829	Adicillin	(2S,5R,6R)-6-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	CHEMBL2023705	71724	359.12	-2.012	-0.26	-1.679	9.0	5.0	150.03	8.0	2.0	InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1	MIFYHUACUWQUKT-GPUHXXMPSA-N	CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C(CCC[C@H](C(=O)O)N)O
NPC117836	Isoerysenegalensein E	5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one	CHEMBL559714	5318561	422.17	-3.382	2.647	4.835	6.0	4.0	111.13	6.0	3.0	InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3	MHYBVRYBSLBMGT-UHFFFAOYSA-N	CC(=CCc1c(O)c(CC(C(=C)C)O)c(c2c1occ(c2=O)c1ccc(cc1)O)O)C
NPC117840	VDKXRVIDXUDLFE-UHFFFAOYSA-N	n.a.	n.a.	12094473	282.09	-4.534	3.281	4.272	4.0	1.0	59.67	2.0	3.0	InChI=1S/C17H14O4/c1-10-14(20-2)8-12(18)16-13(19)9-15(21-17(10)16)11-6-4-3-5-7-11/h3-9,18H,1-2H3	VDKXRVIDXUDLFE-UHFFFAOYSA-N	Cc1c(cc(c2c(=O)cc(c3ccccc3)oc12)O)OC
NPC117842	OBKHYUIZSOIEPG-UHFFFAOYSA-N	n.a.	n.a.	20615	112.13	-4.18	3.966	4.026	0.0	0.0	0.0	0.0	1.0	InChI=1S/C8H16/c1-7-4-5-8(2,3)6-7/h7H,4-6H2,1-3H3	OBKHYUIZSOIEPG-UHFFFAOYSA-N	CC1CCC(C)(C)C1
NPC117846	Alpha,Alpha'-Dihydro-3,5,4'-Trihydroxy-4,5'-Diisopentenylstilbene	5-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol	CHEMBL460335	637247	366.22	-3.274	4.546	6.905	3.0	3.0	60.69	7.0	2.0	InChI=1S/C24H30O3/c1-16(2)5-10-20-13-18(9-12-22(20)25)7-8-19-14-23(26)21(24(27)15-19)11-6-17(3)4/h5-6,9,12-15,25-27H,7-8,10-11H2,1-4H3	UMBTUNCDJTWDLW-UHFFFAOYSA-N	CC(=CCc1c(O)cc(cc1O)CCc1ccc(c(c1)CC=C(C)C)O)C
NPC117847	WJMOFJJTTHNUOH-DKXJUACHSA-N	n.a.	n.a.	17747980	170.09	-1.112	0.993	0.944	3.0	1.0	46.53	0.0	2.0	InChI=1S/C9H14O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m0/s1	WJMOFJJTTHNUOH-DKXJUACHSA-N	C[C@H]1[C@H](C[C@@H]2CCOC(=O)[C@H]12)O
NPC11785	KRYXJYFKHPHRDN-YIOBPRMASA-N	n.a.	n.a.	21626521	1044.51	-3.182	-0.488	1.221	22.0	12.0	350.74	15.0	8.0	InChI=1S/C51H80O22/c1-20(19-66-46-40(62)39(61)36(58)31(17-52)70-46)7-10-29(54)21(2)33-30(55)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)69-49-45(73-48-42(64)38(60)35(57)23(4)68-48)43(65)44(32(18-53)71-49)72-47-41(63)37(59)34(56)22(3)67-47/h8,20,22-23,25-28,31-32,34-49,52-53,56-65H,7,9-19H2,1-6H3/b33-21+/t20-,22+,23+,25+,26-,27+,28+,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1	KRYXJYFKHPHRDN-YIOBPRMASA-N	C[C@H](CCC(=O)/C(=C/1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)/C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC117853	BFIVLCDXBCVJND-FIRLOTFOSA-N	n.a.	n.a.	n.a.	330.22	-4.383	4.104	4.877	3.0	1.0	46.53	0.0	3.0	InChI=1S/C21H30O3/c1-13-6-5-7-14(2)18(22)10-17-15(3)20(23)24-19(17)12-21(4)11-16(21)9-8-13/h6,16-19,22H,2-3,5,7-12H2,1,4H3/t16-,17+,18-,19-,21+/m0/s1	BFIVLCDXBCVJND-FIRLOTFOSA-N	CC1=CCCC(=C)[C@H](C[C@@H]2C(=C)C(=O)O[C@H]2C[C@@]2(C)C[C@@H]2CC1)O
NPC117854	Mangostanol	3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one	CHEMBL1224250	10048103	426.17	-3.302	3.165	5.117	7.0	3.0	109.36	3.0	4.0	InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3	KCMPFWGUVNEDHW-UHFFFAOYSA-N	COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CC(C(O2)(C)C)O
NPC117857	DZALHJSWVGYOHE-BNANGWMRSA-N	n.a.	n.a.	n.a.	1354.64	-2.709	-0.727	-0.294	31.0	17.0	480.97	18.0	11.0	InChI=1S/C63H102O31/c1-8-28(67)31-17-24(2)63(94-31)16-15-61(6)27-9-10-35-59(4,26(27)11-14-62(61,63)7)13-12-36(60(35,5)23-66)89-54-47(80)45(78)41(74)34(88-54)22-84-56-50(38(71)29(68)20-82-56)92-58-52(93-53-46(79)43(76)37(70)25(3)85-53)49(42(75)33(19-65)87-58)90-57-51(39(72)30(69)21-83-57)91-55-48(81)44(77)40(73)32(18-64)86-55/h24-25,29-58,64-66,68-81H,8-23H2,1-7H3/t24-,25+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50+,51+,52-,53+,54+,55+,56-,57-,58+,59-,60-,61+,62+,63+/m1/s1	DZALHJSWVGYOHE-BNANGWMRSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC117861	HSSDDGQDMDJKGU-PWHKKFIBSA-N	n.a.	n.a.	5317340	648.22	-3.734	3.467	4.001	12.0	6.0	192.44	11.0	5.0	InChI=1S/C35H36O12/c1-19-14-26(16-22-15-25(38)17-27(39)31(19)22)45-35-33(43)32(42)34(47-30(41)13-7-21-4-10-24(37)11-5-21)28(46-35)18-44-29(40)12-6-20-2-8-23(36)9-3-20/h2-13,15,17,19,26,28,32-39,42-43H,14,16,18H2,1H3/b12-6+,13-7+	HSSDDGQDMDJKGU-PWHKKFIBSA-N	CC1CC(Cc2cc(cc(c12)O)O)OC1C(C(C(C(COC(=O)/C=C/c2ccc(cc2)O)O1)OC(=O)/C=C/c1ccc(cc1)O)O)O
NPC117862	CEMQKDFRANAKRT-GQCTYLIASA-N	n.a.	n.a.	71812222	242.17	-4.305	3.302	4.273	1.0	1.0	20.23	7.0	0.0	InChI=1S/C19H20O4/c1-3-5-14-7-9-16(10-8-14)23-18-13-15(6-4-11-22-2)12-17(20)19(18)21/h3-4,6-10,12-13,20-21H,1,5,11H2,2H3/b6-4+	CEMQKDFRANAKRT-GQCTYLIASA-N	C=CCc1ccc(cc1)Oc1cc(/C=C/COC)cc(c1O)O
NPC117870	OKMQTAYLLFRHKE-KPGNMOGWSA-N	n.a.	n.a.	5320058	274.27	-6.624	5.695	6.872	0.0	0.0	0.0	1.0	1.0	InChI=1S/C20H34/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,20H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1	OKMQTAYLLFRHKE-KPGNMOGWSA-N	CC(C)[C@H]1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC1
NPC117885	WIVVKYOJHXCGPE-SQNPIEFZSA-N	n.a.	n.a.	n.a.	390.24	-4.762	3.443	3.661	5.0	0.0	69.67	9.0	2.0	InChI=1S/C23H34O5/c1-16(8-12-28-21(26)15-20(25)27-5)7-11-22(3)9-6-10-23(4)17(2)13-18(24)14-19(22)23/h8,13,19H,6-7,9-12,14-15H2,1-5H3/b16-8+/t19-,22-,23+/m1/s1	WIVVKYOJHXCGPE-SQNPIEFZSA-N	C/C(=C\COC(=O)CC(=O)OC)/CC[C@@]1(C)CCC[C@@]2(C)C(=CC(=O)C[C@H]12)C
NPC117897	PADQINQHPQKXNL-GJZGRUSLSA-N	n.a.	n.a.	11449086	401.18	-4.344	2.758	2.341	7.0	2.0	84.53	4.0	6.0	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1	PADQINQHPQKXNL-GJZGRUSLSA-N	c1cc(ccc1[C@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O)O
NPC1179	WDFLKCAWQQMJCA-VHDGCEQUSA-N	n.a.	n.a.	11651583	234.16	-3.282	2.163	2.47	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3/t12-,14+,15-/m1/s1	WDFLKCAWQQMJCA-VHDGCEQUSA-N	C=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(C1)O
NPC117911	4'-Demethyldehydropodophyllotoxin	5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	CHEMBL521394	15232507	396.08	-4.616	2.899	4.012	8.0	3.0	110.75	3.0	5.0	InChI=1S/C21H16O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,22-23H,7-8H2,1-2H3	BBMUNWUDCBRTKC-UHFFFAOYSA-N	COc1cc(cc(c1O)OC)c1c2cc3c(cc2c(c2COC(=O)c12)O)OCO3
NPC117930	RNDFUOKDULDZPR-HZSPNIEDSA-N	n.a.	n.a.	15694800	374.28	-6.044	4.301	7.463	3.0	1.0	46.53	14.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14-/m1/s1	RNDFUOKDULDZPR-HZSPNIEDSA-N	CC(C)[C@@H]1CC[C@@H](C)[C@H]2CCC(=C)C=C12
NPC117939	GXAQLKLMIQWKNL-KRWDZBQOSA-N	n.a.	n.a.	49818210	296.24	-4.696	4.011	4.811	3.0	0.0	43.37	13.0	1.0	InChI=1S/C18H32O3/c1-2-3-4-8-11-16(19)12-9-6-5-7-10-13-17-14-15-18(20)21-17/h17H,2-15H2,1H3/t17-/m0/s1	GXAQLKLMIQWKNL-KRWDZBQOSA-N	CCCCCCC(=O)CCCCCCC[C@H]1CCC(=O)O1
NPC117943	DJUWWMIOOZQCCH-KTBSYUCQSA-N	n.a.	CHEMBL2205280	71450489	510.17	-3.566	0.155	0.88	12.0	5.0	173.6	8.0	8.0	InChI=1S/C24H30O12/c1-21-9-23(31-2)14-7-24(21,34-19-17(29)16(28)15(27)13(8-25)33-19)22(14,20(35-21)36-23)10-32-18(30)11-3-5-12(26)6-4-11/h3-6,13-17,19-20,25-29H,7-10H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1	DJUWWMIOOZQCCH-KTBSYUCQSA-N	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@]4(COC(=O)c1ccc(cc1)O)[C@H](O2)O3)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC11795	QAVJDDXEMMJOSR-UHFFFAOYSA-N	n.a.	n.a.	44257315	783.41	-5.16	3.817	4.809	12.0	0.0	139.83	9.0	4.0	InChI=1S/C26H28O6/c1-14(2)6-8-17-21(28)12-22-23(24(17)29)25(30)19(13-32-22)16-10-11-20(27)18(26(16)31-5)9-7-15(3)4/h6-7,10-13,27-29H,8-9H2,1-5H3	QAVJDDXEMMJOSR-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1ccc(c(CC=C(C)C)c1OC)O)O)C
NPC117969	QEBAXZCXAFWBDK-MCCXVPLXSA-N	n.a.	n.a.	n.a.	468.4	-6.945	5.978	8.002	2.0	0.0	26.3	7.0	5.0	InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h20,22-23,25-28H,3,9-19H2,1-2,4-8H3/t22-,23+,25-,26+,27-,28+,29-,30+,31-,32+/m1/s1	QEBAXZCXAFWBDK-MCCXVPLXSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)C
NPC117986	Rutaevin	n.a.	CHEMBL402437	441805	486.19	-4.192	0.904	2.263	9.0	1.0	124.8	1.0	7.0	InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1	YZMKFMIZNSOPSN-XGTMLCIVSA-N	O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C
NPC11799	1-(2-Prop-1-En-2-Yl-2,3-Dihydro-1-Benzofuran-5-Yl)Ethanone	1-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone	CHEMBL1985317	317196	202.1	-3.222	2.672	2.798	2.0	0.0	26.3	2.0	2.0	InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3	UVYUUQGGBNKRFU-UHFFFAOYSA-N	C=C(C)C1Cc2cc(ccc2O1)C(=O)C
NPC117990	JSVJSRPGSXVCGE-INIZCTEOSA-N	n.a.	n.a.	n.a.	282.14	-4.398	3.031	2.869	4.0	1.0	41.57	3.0	3.0	InChI=1S/C17H18N2O2/c1-19-15-6-4-3-5-14(15)17(20)18-16(19)11-12-7-9-13(21-2)10-8-12/h3-10,16H,11H2,1-2H3,(H,18,20)/t16-/m0/s1	JSVJSRPGSXVCGE-INIZCTEOSA-N	CN1c2ccccc2C(=N[C@@H]1Cc1ccc(cc1)OC)O
NPC117992	Dulxanthone B	1,5,6-trihydroxy-3-methoxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one	CHEMBL2147809	10787706	410.17	-2.953	3.079	6.092	6.0	3.0	100.13	5.0	3.0	InChI=1S/C24H26O6/c1-12(2)6-8-14-19(26)18-20(27)15-10-11-17(25)21(28)24(15)30-23(18)16(22(14)29-5)9-7-13(3)4/h6-7,10-11,25-26,28H,8-9H2,1-5H3	SGSSJGOWXOYJNC-UHFFFAOYSA-N	COc1c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c(c1CC=C(C)C)O
NPC11800	Decaspirone D	n.a.	CHEMBL463695	16099373	378.11	-3.719	1.99	2.314	6.0	1.0	82.06	2.0	5.0	InChI=1S/C22H18O6/c1-12(23)26-18-9-8-14(24)20-15(25)10-11-22(21(18)20)27-16-6-2-4-13-5-3-7-17(28-22)19(13)16/h2-11,14,18,20-21,24H,1H3/t14-,18+,20-,21+/m0/s1	AALXDTGORXRTKX-FCEUTRGCSA-N	CC(=O)O[C@@H]1C=C[C@@H]([C@@H]2[C@@H]1C1(C=CC2=O)Oc2cccc3c2c(O1)ccc3)O
NPC118004	YSKVBPGQYRAUQO-UZSYLJJSSA-N	n.a.	n.a.	441837	414.39	-7.048	6.949	8.068	1.0	1.0	20.23	6.0	4.0	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1	YSKVBPGQYRAUQO-UZSYLJJSSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC118009	XQOAPEVXJVZPHW-PRFQISJJSA-N	n.a.	n.a.	n.a.	280.18	-0.589	-0.064	-0.388	5.0	2.0	64.01	0.0	4.0	InChI=1S/C15H24N2O3/c18-11-3-4-16-7-9-5-10(13(16)6-11)8-17-12(9)1-2-14(19)15(17)20/h9-14,18-19H,1-8H2/t9-,10-,11+,12-,13+,14+/m1/s1	XQOAPEVXJVZPHW-PRFQISJJSA-N	C1C[C@@H](C(=O)N2C[C@H]3C[C@H](CN4CC[C@@H](C[C@@H]34)O)[C@@H]12)O
NPC118013	LMEHVEUFNRJAAV-SVUJFZTISA-N	n.a.	n.a.	45358012	424.14	-4.203	0.503	1.317	10.0	3.0	148.82	1.0	6.0	InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7-,8+,9-,10-,11+,15?,17?,18?,19+,20+/m0/s1	LMEHVEUFNRJAAV-SVUJFZTISA-N	C[C@H]1C(=O)O[C@H]2CC34[C@H]5[C@@H]([C@@H](C(C)(C)C)C63[C@H](C(=O)OC6O[C@@]4(C(=O)O5)[C@@]12O)O)O
NPC118019	UJIFQSNWLPVVIY-XALMEILOSA-N	n.a.	n.a.	101514201	518.38	-3.58	3.015	5.807	8.0	5.0	136.68	23.0	1.0	InChI=1S/C28H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(19-16-17-20-24(30)31)35-28-27(34)26(33)25(32)23(21-29)36-28/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22-,23+,25+,26-,27+,28+/m0/s1	UJIFQSNWLPVVIY-XALMEILOSA-N	CCCCCCCCCCCCCCCC[C@@H](CCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC118027	3,8-Di-O-Methylemodin	1-hydroxy-3,8-dimethoxy-6-methylanthracene-9,10-dione	CHEMBL445726	626899	298.08	-6.024	3.063	3.839	5.0	1.0	72.83	2.0	3.0	InChI=1S/C17H14O5/c1-8-4-10-15(13(5-8)22-3)17(20)14-11(16(10)19)6-9(21-2)7-12(14)18/h4-7,18H,1-3H3	UPIWKOZOBCLHSX-UHFFFAOYSA-N	Cc1cc2c(c(c1)OC)C(=O)c1c(cc(cc1O)OC)C2=O
NPC118029	ORRRVLHZUXGGCG-ZSRFRPKPSA-N	n.a.	n.a.	101615550	338.14	-1.778	0.165	0.175	7.0	2.0	110.13	5.0	2.0	InChI=1S/C17H22O7/c1-9(15(20)21)12-5-6-17(24-22)8-13(23-11(3)18)14(19)10(2)16(17,4)7-12/h8,10,12,22H,1,5-7H2,2-4H3,(H,20,21)/t10-,12+,16+,17+/m0/s1	ORRRVLHZUXGGCG-ZSRFRPKPSA-N	C=C([C@@H]1CC[C@]2(C=C(C(=O)[C@H](C)[C@@]2(C)C1)OC(=O)C)OO)C(=O)O
NPC118033	3Beta-O-Trans-Feruloyl-2Alpha-Hydroxy-12-Ursen-28-Oic Acid	(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid	CHEMBL448230	44566279	648.4	-4.924	5.427	7.081	7.0	3.0	113.29	6.0	6.0	InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,24+,28-,30+,31-,33+,34+,37+,38-,39-,40+/m1/s1	LOYUSEWSBJOCNL-DAKVFCDHSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C/c3ccc(c(c3)OC)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC118039	APBNDXHFQWSYOS-KSYZUNFVSA-N	n.a.	n.a.	3086461	156.15	-2.904	3.538	3.458	1.0	0.0	9.23	2.0	1.0	InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1	APBNDXHFQWSYOS-KSYZUNFVSA-N	CC(C)([C@]12[C@H]([C@H]3[C@]4([C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@H]5[C@]4([C@@H]1O)O5)O3)O2)O
NPC11804	Vibsanin U	[(1R,2E,4S,6Z,9E,11R)-4-(3,4-dihydroxy-4-methylpentyl)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate	CHEMBL511824	11282367	450.26	-3.074	0.764	1.865	7.0	4.0	124.29	8.0	1.0	InChI=1S/C25H38O7/c1-17(2)15-22(29)32-21-10-13-24(5,12-9-20(28)23(3,4)30)11-7-18(16-26)19(27)8-14-25(21,6)31/h7-8,10,13-15,20-21,26,28,30-31H,9,11-12,16H2,1-6H3/b13-10+,14-8+,18-7-/t20?,21-,24-,25-/m1/s1	GFAQUYIQNBAVAL-WQPDWFRBSA-N	CC(=CC(=O)O[C@@H]1/C=C/[C@](C)(C/C=C(/CO)\C(=O)/C=C/[C@@]1(C)O)CCC(C(C)(C)O)O)C
NPC118040	DPQYOKVMVCQHMY-GBJTYRQASA-N	n.a.	n.a.	6566044	222.2	-4.357	3.899	4.111	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14+,15+/m0/s1	DPQYOKVMVCQHMY-GBJTYRQASA-N	C=C(C)[C@H]1CC[C@@]2(C)CCC[C@](C)([C@@H]2C1)O
NPC118044	FJMSYPZPFIHYMV-XYDPQHMRSA-N	n.a.	n.a.	5318476	498.37	-5.164	4.233	5.307	4.0	2.0	66.76	12.0	2.0	InChI=1S/C32H50O4/c1-8-26(15-10-14-24(4)13-9-12-23(2)3)28-18-20-32(30(28)36-7)29(16-11-21-33)27(25(5)22-34)17-19-31(32,6)35/h10,12,14-15,22,28-30,33,35H,4,8-9,11,13,16-21H2,1-3,5-7H3/b14-10+,26-15-,27-25+/t28?,29-,30?,31+,32+/m1/s1	FJMSYPZPFIHYMV-XYDPQHMRSA-N	CC/C(=C/C=C/C(=C)CCC=C(C)C)/C1CC[C@]2([C@H](CCCO)/C(=C(\C)/C=O)/CC[C@]2(C)O)C1OC
NPC118047	UPPPHLGODNLFAD-UHFFFAOYSA-N	n.a.	n.a.	197492	500.09	-1.809	1.619	0.514	11.0	6.0	167.53	7.0	3.0	InChI=1S/C19H26Cl2O11/c1-7-11(20)8(28-2)3-9(12(7)21)31-17-15(25)14(24)13(23)10(32-17)4-29-18-16(26)19(27,5-22)6-30-18/h3,10,13-18,22-27H,4-6H2,1-2H3	UPPPHLGODNLFAD-UHFFFAOYSA-N	Cc1c(c(cc(c1Cl)OC1C(C(C(C(COC2C(C(CO)(CO2)O)O)O1)O)O)O)OC)Cl
NPC118053	SAYLZVSSPJIKMV-DQHMQKSESA-N	n.a.	n.a.	n.a.	498.33	-5.493	4.446	5.541	5.0	2.0	79.9	4.0	6.0	InChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18-,19-,21-,22+,23+,24-,28-,29-,30+,31-/m0/s1	SAYLZVSSPJIKMV-DQHMQKSESA-N	C[C@H]1C[C@]21CCC[C@@]1(C)[C@H]2CC[C@@]2(C)[C@@H]3CCC4=C(C(=O)O[C@H]4C)[C@@]3(C)[C@H](C[C@H]12)OC(=O)C[C@H](C)O
NPC118055	QYGTVPFTIUUDSL-WZUFQYTHSA-N	n.a.	n.a.	91704770	222.2	-4.035	4.289	3.837	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H26O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,10,12-14,16H,6-9H2,1-4H3/b11-5-	QYGTVPFTIUUDSL-WZUFQYTHSA-N	CC1CCC(/C(=C\CC2C1CC2(C)C)/C)O
NPC118057	HHKPUDQKGQCHRO-ZTXZPJQQSA-N	n.a.	n.a.	n.a.	384.18	-2.891	0.779	1.03	8.0	3.0	125.82	3.0	4.0	InChI=1S/C19H28O8/c1-7(2)15(20)25-9-6-17(4,22)19(24)12(18(5,23)13-14(19)27-13)11-10(9)8(3)16(21)26-11/h7-14,22-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19+/m0/s1	HHKPUDQKGQCHRO-ZTXZPJQQSA-N	CC(C)C(=O)O[C@H]1C[C@](C)([C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@](C)([C@@H]1[C@H]2O1)O)O)O
NPC118058	JHLIRXZGNHHBHX-NFBKMPQASA-N	n.a.	n.a.	n.a.	458.17	-3.7	2.819	5.359	6.0	3.0	104.06	8.0	4.0	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-12-6-2-7-13-19)28(33)26(21)20(18-10-4-1-5-11-18)14-8-3-9-15-25(31)32/h1-2,4-8,10-14,17,20,23,29,33H,3,9,15-16H2,(H,31,32)/t20-,23-/m1/s1	JHLIRXZGNHHBHX-NFBKMPQASA-N	c1ccc(cc1)[C@@H](C=CCCCC(=O)O)c1c(cc2c(C(=O)C[C@H](c3ccccc3)O2)c1O)O
NPC118059	Surangin D	6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbutanoyl)chromen-2-one	CHEMBL2064610	66559532	456.25	-3.567	3.83	6.361	6.0	3.0	107.97	10.0	2.0	InChI=1S/C27H36O6/c1-7-20(28)19-14-22(30)33-27-23(19)25(31)18(12-11-17(6)10-8-9-15(2)3)26(32)24(27)21(29)13-16(4)5/h9,11,14,16,20,28,31-32H,7-8,10,12-13H2,1-6H3/b17-11+/t20-/m0/s1	YNPIUSPLDNMPCQ-KDMTZKAISA-N	CC[C@@H](c1cc(=O)oc2c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2C(=O)CC(C)C)O)O
NPC118068	GWTUHAXUUFROTF-NCZKRNLISA-N	n.a.	n.a.	n.a.	354.1	-0.704	-0.218	0.152	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16+/m1/s1	GWTUHAXUUFROTF-NCZKRNLISA-N	c1cc(c(cc1C=CC(=O)O[C@]1(C[C@H]([C@H]([C@@H](C1)O)O)O)C(=O)O)O)O
NPC118071	LOENFUAFIZVSTM-MRXNPFEDSA-N	n.a.	n.a.	n.a.	352.13	-4.197	3.968	4.363	5.0	1.0	64.99	2.0	4.0	InChI=1S/C21H20O5/c1-21(2)9-8-14-18(26-21)7-6-15-19(23)16(11-25-20(14)15)13-5-4-12(24-3)10-17(13)22/h4-10,16,22H,11H2,1-3H3/t16-/m1/s1	LOENFUAFIZVSTM-MRXNPFEDSA-N	CC1(C)C=Cc2c(ccc3C(=O)[C@H](COc23)c2ccc(cc2O)OC)O1
NPC118077	Crocin 3	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid	CHEMBL450567	10461942	652.27	-2.88	-1.469	-0.382	14.0	8.0	232.9	14.0	2.0	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1	VULLCGFNYWDRHL-YJOFKXFJSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)/C=C/C=C(\C)/C(=O)[O-]
NPC118078	Sarcaglaboside E	(5Z,9E,11aS)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,10-dimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one	CHEMBL475673	11526742	542.24	-2.604	0.22	0.662	12.0	7.0	191.67	7.0	4.0	InChI=1S/C26H38O12/c1-13-4-3-5-15(6-7-16-14(2)23(32)37-17(16)8-13)9-34-24-21(30)20(29)19(28)18(38-24)10-35-25-22(31)26(33,11-27)12-36-25/h4,6,17-22,24-25,27-31,33H,3,5,7-12H2,1-2H3/b13-4+,15-6-/t17-,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1	NWJVERSQVLPTOS-FSONPFIFSA-N	OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC/C/2=C\CC3=C(C)C(=O)O[C@H]3C/C(=C/CC2)/C)[C@@H]([C@H]([C@@H]1O)O)O
NPC118080	ABMRCUKAZOLQBK-PRCHNWEUSA-N	n.a.	CHEMBL1796004	56666985	474.23	-4.106	2.596	3.664	8.0	1.0	108.36	7.0	4.0	InChI=1S/C26H34O8/c1-14-12-13-18(31-15(2)27)25(6)22(33-23(30)17-10-8-7-9-11-17)20(32-16(3)28)19-21(29)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3/t14-,18+,19-,20+,21-,22+,25+,26-/m1/s1	ABMRCUKAZOLQBK-PRCHNWEUSA-N	C[C@@H]1CC[C@@H]([C@@]2(C)[C@H]([C@H]([C@@H]3[C@H]([C@]12OC3(C)C)O)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C
NPC118083	GXSAVXXAPZMOAN-UHFFFAOYSA-N	n.a.	n.a.	n.a.	421.14	-4.364	3.065	3.043	6.0	2.0	85.49	3.0	5.0	InChI=1S/C26H19N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,15-16,30-31H,14H2	GXSAVXXAPZMOAN-UHFFFAOYSA-N	c1ccc(cc1)CC1=NC(=CN2C1=NC(=Cc1ccc(cc1)O)C2=O)c1ccc(cc1)O
NPC118086	1-O-Deacetylohchinolide A	n.a.	CHEMBL452119	11296398	604.27	-4.714	3.295	4.089	9.0	1.0	121.5	6.0	7.0	InChI=1S/C35H40O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-26,29-31,37H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,29-,30+,31-,33-,34+,35-/m1/s1	AWJAWGVIFNYCFB-QCESWYFESA-N	CC1=C2[C@H](C[C@H]1c1ccoc1)OC(=O)C[C@@H]1[C@@]3(C)[C@H](C[C@H]([C@@]4(C)CO[C@H]([C@H]34)[C@H]([C@@]21C)OC(=O)c1ccccc1)OC(=O)C)O
NPC118095	RVJOTNIWFWVNRS-GLGOKHISSA-N	n.a.	n.a.	5317082	215.17	-4.2	3.869	4.176	1.0	0.0	12.89	1.0	2.0	InChI=1S/C15H21N/c1-10(2)13-7-5-11(3)14-8-6-12(4)16-15(14)9-13/h6,8,11,13H,1,5,7,9H2,2-4H3/t11?,13-/m1/s1	RVJOTNIWFWVNRS-GLGOKHISSA-N	C=C(C)[C@@H]1CCC(C)c2ccc(C)nc2C1
NPC118099	(-)Epi-Cis-Clausenamide	(3R,4R,5R)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one	CHEMBL485143	10214904	297.14	-1.971	1.374	1.215	4.0	2.0	60.77	3.0	3.0	InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16-,17-/m1/s1	WGYGSZOQGYRGIP-QBPKDAKJSA-N	O[C@@H]([C@@H]1N(C)C(=O)[C@@H]([C@@H]1c1ccccc1)O)c1ccccc1
NPC118107	VBKWRQMKMIPEHG-UHFFFAOYSA-N	n.a.	n.a.	n.a.	217.07	-3.308	2.728	3.069	4.0	1.0	51.58	1.0	3.0	InChI=1S/C12H11NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-4,14H,5-6H2,1H3	VBKWRQMKMIPEHG-UHFFFAOYSA-N	COc1c2cccc(c2nc2c1CCO2)O
NPC118112	DAXYUDFNWXHGBE-OBADGVGUSA-N	n.a.	n.a.	124636968	384.2	-4.16	3.143	3.241	6.0	1.0	67.87	5.0	4.0	InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19+,22-/m0/s1	DAXYUDFNWXHGBE-OBADGVGUSA-N	CC[C@H]1CN2CC[C@]3(c4ccccc4N=C3O)[C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC118114	3,9-Dihydroxy-4-Prenyl-[6Ar;11Ar]Pterocarpan	(6aR,11aR)-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	CHEMBL1087027	46880035	324.14	-3.662	3.773	5.354	4.0	2.0	58.92	2.0	4.0	InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-15-19(14)23-10-16-13-6-4-12(21)9-18(13)24-20(15)16/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1	QKYUTKLCEVEMIE-JXFKEZNVSA-N	CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc(c2)O)C
NPC118118	OPRYWCSVGFCHJA-YLFCFFPRSA-N	n.a.	n.a.	10871219	329.26	-2.975	1.395	2.574	5.0	4.0	89.79	12.0	1.0	InChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15+,16+,17+/m0/s1	OPRYWCSVGFCHJA-YLFCFFPRSA-N	C[C@H]1[C@@H](CC[C@@H](CCCCCCCCC[C@H](CC(=O)O)O)N1)O
NPC11812	MDFZYGLOIJNNRM-IGFLZCFRSA-N	n.a.	n.a.	20054935	568.3	-4.204	2.209	3.829	8.0	1.0	124.04	9.0	4.0	InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21+/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1	MDFZYGLOIJNNRM-IGFLZCFRSA-N	CC(=CCC/C(=C\1/[C@@H]2CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@@H](C(=O)[C@]3(C)[C@@]2(C)C[C@@H]1OC(=O)C)OC(=O)C)/C(=O)O)C
NPC118121	Decarine	1-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-2-ol	CHEMBL458702	179640	319.08	-6.52	3.605	4.206	5.0	1.0	60.81	1.0	5.0	InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3	GJJFWGQGJJGJEO-UHFFFAOYSA-N	COc1c(O)ccc2c1cnc1c2ccc2c1cc1OCOc1c2
NPC118123	VUHNOTKLJFCHFO-XBQXPKDGSA-N	n.a.	n.a.	10438210	580.27	-4.979	2.987	3.707	9.0	1.0	133.27	8.0	4.0	InChI=1S/C33H40O9/c1-18-24(40-19(2)34)15-23-26(41-20(3)35)14-22-17-33(6,31(39)30(38)29(18)32(23,4)5)27(36)16-25(22)42-28(37)13-12-21-10-8-7-9-11-21/h7-14,23-27,30,36,38H,15-17H2,1-6H3/b13-12+,22-14+/t23?,24-,25-,26-,27-,30+,33-/m0/s1	VUHNOTKLJFCHFO-XBQXPKDGSA-N	CC1=C2[C@H](C(=O)[C@@]3(C)C/C(=C\[C@@H](C(C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)/[C@H](C[C@@H]3O)OC(=O)/C=C/c1ccccc1)O
NPC11813	XLSMFKSTNGKWQX-UHFFFAOYSA-N	n.a.	n.a.	8299	74.04	0.883	-1.45	-0.824	2.0	1.0	37.3	1.0	0.0	InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3	XLSMFKSTNGKWQX-UHFFFAOYSA-N	CC(=O)CO
NPC118133	YSYBCKHAFOAQDX-UHFFFAOYSA-N	n.a.	n.a.	5315834	248.01	-5.108	2.568	4.238	1.0	1.0	20.23	1.0	1.0	InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3	YSYBCKHAFOAQDX-UHFFFAOYSA-N	CC#CC#Cc1ccc(C#CC(CCl)O)s1
NPC118152	OVFYFAUQNYAGFX-RKQHYHRCSA-N	n.a.	n.a.	5321130	300.12	-1.363	0.748	0.459	7.0	4.0	108.61	4.0	2.0	InChI=1S/C14H20O7/c1-7-3-4-8(5-9(7)19-2)20-14-13(18)12(17)11(16)10(6-15)21-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1	OVFYFAUQNYAGFX-RKQHYHRCSA-N	Cc1ccc(cc1OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC118154	4,5-Dimethoxy-11-Methyl-[1,3]Dioxolo[4,5-C]Acridin-6-One	4,5-dimethoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one	CHEMBL1876999	68433	313.1	-3.776	2.394	2.276	6.0	0.0	58.92	2.0	4.0	InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3	PEWWLIQAXYMMAN-UHFFFAOYSA-N	COc1c(OC)c2OCOc2c2c1c(=O)c1c(n2C)cccc1
NPC118160	XPBNTGONBVFRDJ-DPBVDKGESA-N	n.a.	n.a.	n.a.	478.26	-3.785	0.863	2.417	8.0	1.0	111.66	12.0	2.0	InChI=1S/C26H38O8/c1-10-14(3)23(29)32-18(13-19(27)25(6,7)31-9)16(5)17-12-20-26(8,34-20)22(28)21(17)33-24(30)15(4)11-2/h10-11,17-21,27H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t17-,18-,19-,20-,21-,26-/m1/s1	XPBNTGONBVFRDJ-DPBVDKGESA-N	C/C=C(/C)\C(=O)O[C@H](C[C@H](C(C)(C)OC)O)C(=C)[C@H]1C[C@@H]2[C@](C)(C(=O)[C@@H]1OC(=O)/C(=C\C)/C)O2
NPC118162	Gomisin C	n.a.	CHEMBL404875	151529	536.2	-5.146	3.514	4.792	9.0	1.0	101.91	7.0	5.0	InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1	UFCGDBKFOKKVAC-DSASHONVSA-N	C[C@H]1Cc2cc3c(c(c2-c2c(cc(c(c2OC)OC)OC)[C@@H]([C@@]1(C)O)OC(=O)c1ccccc1)OC)OCO3
NPC118170	PTPJKVDJLHYTML-XANHDBJGSA-N	n.a.	n.a.	23259926	528.26	-4.193	2.937	3.48	7.0	3.0	116.33	2.0	5.0	InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28,30,33,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,30+,32+/m0/s1	PTPJKVDJLHYTML-XANHDBJGSA-N	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N=C([C@@]23C(=O)CCC(=O)C(=O)/C(=C/1)/C)O)O
NPC118174	Angustific Acid A	n.a.	CHEMBL1669428	53325465	464.29	-4.687	3.758	5.106	4.0	1.0	63.6	6.0	5.0	InChI=1S/C30H40O4/c1-18(2)22-16-23-25-28(6)12-10-21(19(3)8-7-9-20(4)26(32)33)27(28,5)14-15-30(25)17-29(22,30)13-11-24(31)34-23/h9-10,22-23,25H,1,3,7-8,11-17H2,2,4-6H3,(H,32,33)/b20-9-/t22-,23-,25+,27-,28+,29-,30+/m1/s1	OEBCOPKBNAGZEV-PNVFSJBDSA-N	C=C(C)[C@H]1C[C@@H]2[C@H]3[C@]4(C)CC=C(C(=C)CC/C=C(/C)\C(=O)O)[C@@]4(C)CC[C@@]43C[C@]14CCC(=O)O2
NPC118178	MUVAYEJVIWVPPP-VOXGVXCTSA-N	n.a.	n.a.	n.a.	470.34	-5.749	4.645	5.806	4.0	2.0	66.76	0.0	6.0	InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-21-27(5)15-19(31)23(32)26(3,4)20(27)10-11-29(21,7)28(17,6)12-13-30(18)16-22(25)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19+,20+,21+,22-,23-,27-,28+,29+,30+/m0/s1	MUVAYEJVIWVPPP-VOXGVXCTSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@]32C[C@@H]1OC3=O)O)O
NPC118186	ZZFPYEQIYOWDGH-UHFFFAOYSA-N	n.a.	n.a.	5315568	242.12	-1.744	1.355	1.052	5.0	3.0	86.99	3.0	2.0	InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3	ZZFPYEQIYOWDGH-UHFFFAOYSA-N	CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
NPC118189	Normelicopicine	1-hydroxy-2,3,4-trimethoxy-10-methylacridin-9-one	CHEMBL453816	5378563	315.11	-3.652	2.201	2.26	6.0	1.0	69.92	3.0	3.0	InChI=1S/C17H17NO5/c1-18-10-8-6-5-7-9(10)13(19)11-12(18)15(21-2)17(23-4)16(22-3)14(11)20/h5-8,20H,1-4H3	UGEKWKMLXLFVIY-UHFFFAOYSA-N	Cn1c2ccccc2c(=O)c2c1c(c(c(c2O)OC)OC)OC
NPC118197	GSOQDUALHDCWOK-ZZRKSHNDSA-N	n.a.	n.a.	n.a.	496.32	-5.687	4.778	6.08	5.0	0.0	61.83	4.0	5.0	InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24+,25+,26-,29-,30+,31+/m0/s1	GSOQDUALHDCWOK-ZZRKSHNDSA-N	Cc1cc(cc2C[C@@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)Oc12)OC(=O)C)OC(=O)C
NPC118202	Cis-Cyclo(Leucyl-Tyrosyl)	(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione	CHEMBL190207	15550385	276.15	-2.649	2.652	1.868	5.0	3.0	78.43	4.0	2.0	InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)/t12-,13-/m0/s1	GENSLUDVKWKQMX-STQMWFEESA-N	CC(C)C[C@H]1C(=N[C@@H](Cc2ccc(cc2)O)C(=N1)O)O
NPC118210	XDUXBBDRILEIEZ-IBGZPJMESA-N	n.a.	n.a.	56967682	310.12	-5.215	2.484	2.927	4.0	1.0	67.51	1.0	4.0	InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m0/s1	XDUXBBDRILEIEZ-IBGZPJMESA-N	Cc1coc2-c3ccc4c(CCC[C@@]4(C)CO)c3C(=O)C(=O)c12
NPC118214	KGZAOSLMBZSSTE-UHFFFAOYSA-N	n.a.	n.a.	160909	220.1	-1.597	1.752	1.359	4.0	1.0	34.5	1.0	3.0	InChI=1S/C12H14NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5-6H,3-4,7H2,1-2H3/q+1	KGZAOSLMBZSSTE-UHFFFAOYSA-N	CN1CCC2=CC3=C(C(=[O+]C)C2=C1)OCO3
NPC118216	BZHZKTXZUYERIW-PMXUOFSVSA-N	n.a.	n.a.	n.a.	708.39	-4.246	4.203	5.9	10.0	3.0	156.66	17.0	5.0	InChI=1S/C41H56O10/c1-8-9-10-11-15-18-31(42)51-40-21-26(5)39-20-25(4)33(43)41(39,48)34(44)29(22-49-36(46)27(6)24(2)3)19-30(35(39)45)32(40)38(40,7)23-50-37(47)28-16-13-12-14-17-28/h12-14,16-17,19-20,24,26-27,30,32-34,43-44,48H,8-11,15,18,21-23H2,1-7H3/t26-,27-,30+,32-,33+,34-,38+,39+,40+,41-/m1/s1	BZHZKTXZUYERIW-PMXUOFSVSA-N	CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]34C=C(C)[C@@H]([C@]4([C@@H](C(=C[C@@H]([C@@H]1[C@]2(C)COC(=O)c1ccccc1)C3=O)COC(=O)[C@H](C)C(C)C)O)O)O
NPC118228	Clausine E	methyl 1-hydroxy-9H-carbazole-3-carboxylate	CHEMBL235934	5315951	241.07	-4.163	3.495	3.491	4.0	2.0	62.32	2.0	3.0	InChI=1S/C14H11NO3/c1-18-14(17)8-6-10-9-4-2-3-5-11(9)15-13(10)12(16)7-8/h2-7,15-16H,1H3	ZWPODTIRGFOENJ-UHFFFAOYSA-N	COC(=O)c1cc2c3ccccc3[nH]c2c(c1)O
NPC118229	HLUCICHZHWJHLL-MRXNPFEDSA-N	n.a.	n.a.	6604668	300.06	-2.631	1.406	1.653	6.0	5.0	110.38	0.0	4.0	InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m1/s1	HLUCICHZHWJHLL-MRXNPFEDSA-N	c1cc(c(c2c1C1=C3C=C(C(=O)C=C3C[C@]1(CO2)O)O)O)O
NPC11823	CZECWCCJJGKHQY-ZLBREONZSA-N	n.a.	n.a.	n.a.	400.26	-5.135	3.83	4.299	4.0	1.0	59.06	7.0	2.0	InChI=1S/C25H36O4/c1-18(2)8-7-13-24(5)14-11-20(17-26)9-10-22-25(6,29-22)21(12-15-24)28-23(27)16-19(3)4/h7-8,11-12,15-16,21-22,26H,1,9-10,13-14,17H2,2-6H3/b8-7+,15-12+,20-11+/t21-,22+,24+,25+/m0/s1	CZECWCCJJGKHQY-ZLBREONZSA-N	C=C(C)/C=C/C[C@]1(C)C/C=C(\CC[C@@H]2[C@@](C)([C@H](/C=C/1)OC(=O)C=C(C)C)O2)/CO
NPC11824	2-Methoxy-4'-Hydroxyacetophenone	1-(4-hydroxyphenyl)-2-methoxyethanone	CHEMBL1761958	3015614	166.06	-1.579	1.058	0.88	3.0	1.0	46.53	3.0	1.0	InChI=1S/C9H10O3/c1-12-6-9(11)7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3	HUXGFSJRCMJOAK-UHFFFAOYSA-N	COCC(=O)c1ccc(cc1)O
NPC118244	XNEFHYFPRJBTJF-UHFFFAOYSA-N	n.a.	n.a.	4635868	172.04	-0.398	-0.343	-1.01	5.0	5.0	101.15	1.0	1.0	InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)	XNEFHYFPRJBTJF-UHFFFAOYSA-N	C1=C(CC(=O)C(C1O)O)C(=O)O
NPC118246	XIUVHOSBSDYXRG-RZMKGNTASA-N	n.a.	n.a.	11968852	468.16	-2.262	-0.073	0.291	11.0	5.0	168.28	6.0	4.0	InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15?,17-,18+,19-,21-/m1/s1	XIUVHOSBSDYXRG-RZMKGNTASA-N	CC(C)(C1Cc2c(cc3c(c(=O)cc(CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)o3)c2OC)O1)O
NPC118248	IWVVVMUHPPYDFH-IJTBWITGSA-N	n.a.	n.a.	59991336	626.15	-1.844	-0.54	-0.588	17.0	11.0	289.66	7.0	5.0	InChI=1S/C27H30O17/c28-6-15-19(33)22(36)24(38)26(43-15)40-7-16-20(34)23(37)25(39)27(44-16)42-14-5-13-17(21(35)18(14)32)11(31)4-12(41-13)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1	IWVVVMUHPPYDFH-IJTBWITGSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(c(c2O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)o1)O)O
NPC118256	Sigmoidin C	(2S)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one	CHEMBL229617	44424648	354.11	-4.399	3.5	3.999	6.0	3.0	96.22	1.0	4.0	InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3/t16-/m0/s1	RFBNSYVWJNUVHE-INIZCTEOSA-N	CC1(C)C=Cc2cc(cc(c2O1)O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O
NPC118266	Mooloolabene E	[(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate	CHEMBL469399	11994181	398.28	-6.841	4.793	6.495	3.0	0.0	35.53	2.0	5.0	InChI=1S/C26H38O3/c1-16(27)29-23-22-17(15-28-23)7-9-19-18-8-10-21-24(2,3)12-6-13-25(21,4)20(18)11-14-26(19,22)5/h7-8,19-23H,6,9-15H2,1-5H3/t19-,20-,21-,22+,23-,25+,26-/m0/s1	FUWJINVJERRROR-LMZXXRHXSA-N	CC(=O)O[C@@H]1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)CC[C@H]1C3=CC[C@@H]2[C@]1(C)CCCC2(C)C
NPC118271	ZVGODNZUEWDIPM-YXRLTKITSA-N	n.a.	n.a.	10368299	490.22	-3.446	-0.758	0.026	9.0	5.0	153.75	11.0	1.0	InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1	ZVGODNZUEWDIPM-YXRLTKITSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/C=C/C=C(\C)/C(=O)[O-]
NPC118273	VZISNPAYLUAVSJ-UYTYNIKBSA-N	n.a.	n.a.	n.a.	358.14	-3.055	1.993	2.457	6.0	2.0	89.13	3.0	4.0	InChI=1S/C20H22O6/c1-9-4-5-13-10(2)6-14(25-20(23)12-7-15(21)24-8-12)17-11(3)19(22)26-18(17)16(9)13/h4,7,14-18,21H,3,5-6,8H2,1-2H3/t14-,15-,16+,17-,18-/m1/s1	VZISNPAYLUAVSJ-UYTYNIKBSA-N	CC1=CCC2=C(C)C[C@H]([C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12)OC(=O)C1=C[C@H](O)OC1
NPC118274	2,3-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinolin-1-Ol	2,3-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol	CHEMBL257747	14140118	311.15	-1.892	2.702	2.953	4.0	1.0	41.93	2.0	4.0	InChI=1S/C19H21NO3/c1-20-9-8-13-15-14(20)10-11-6-4-5-7-12(11)16(15)17(21)19(23-3)18(13)22-2/h4-7,14,21H,8-10H2,1-3H3	BIIHCZLUQVXIQY-UHFFFAOYSA-N	COc1c(O)c2c3ccccc3CC3c2c(c1OC)CCN3C
NPC118275	Buxaminol C	n.a.	CHEMBL1651038	10811757	414.36	-5.169	3.727	4.985	3.0	2.0	35.5	3.0	4.0	InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1	UFOMWAWIEKKLJS-KBVVDYDXSA-N	C[C@@H]([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H](C4(C)C)NC)O)N(C)C
NPC118284	Guajaverin	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one	CHEMBL464507	5481224	434.08	-4.218	0.499	0.734	11.0	7.0	190.28	3.0	4.0	InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1	PZZRDJXEMZMZFD-IEGSVRCHSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O
NPC118288	1-(2,6-Dihydroxyphenyl)Ethanone	1-(2,6-dihydroxyphenyl)ethanone	CHEMBL454739	69687	152.05	-1.966	1.397	1.896	3.0	2.0	57.53	1.0	1.0	InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3	YPTJKHVBDCRKNF-UHFFFAOYSA-N	CC(=O)c1c(O)cccc1O
NPC11829	NCAZLDCEJHFJDT-VFCLNGDNSA-N	n.a.	n.a.	n.a.	252.25	-5.981	3.977	6.527	1.0	0.0	17.07	15.0	0.0	InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17-,19+,20+/m1/s1	NCAZLDCEJHFJDT-VFCLNGDNSA-N	CC1(C)[C@H]2CCC3=C[C@](C)(CC[C@H]3[C@]2(C)CC[C@H]1O)[C@@H](CO)O
NPC118314	QXHQDOXKUWAPCH-YMUAVBJCSA-N	n.a.	n.a.	n.a.	668.23	-3.566	3.809	4.536	11.0	4.0	161.21	17.0	4.0	InChI=1S/C38H36O11/c1-45-33-23-28(12-17-31(33)41)38(44)35(24-48-37(43)20-11-26-7-15-30(40)16-8-26)49-32-18-9-27(22-34(32)46-2)4-3-21-47-36(42)19-10-25-5-13-29(39)14-6-25/h3-20,22-23,35,38-41,44H,21,24H2,1-2H3/b4-3+,19-10+,20-11+/t35-,38+/m0/s1	QXHQDOXKUWAPCH-YMUAVBJCSA-N	COc1cc(ccc1O)[C@H]([C@H](COC(=O)/C=C/c1ccc(cc1)O)Oc1ccc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)cc1OC)O
NPC118315	YFQPDKABPCMKCA-OFSOMGBPSA-N	n.a.	n.a.	n.a.	341.18	-1.7	1.154	1.233	7.0	2.0	96.3	8.0	2.0	InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1	YFQPDKABPCMKCA-OFSOMGBPSA-N	CC(C)[C@]([C@H](C)OC(=O)C)(C(=O)OCC1=CCN2CC[C@H]([C@@H]12)O)O
NPC118323	LRQDPMPUTYLZTA-CEISFSOZSA-N	n.a.	n.a.	44566583	376.22	-2.162	0.278	4.481	5.0	1.0	88.51	7.0	1.0	InChI=1S/C22H32O5/c1-12(2)8-9-16-19(24)17(18(23)15(7)14(5)6)21(26)22(27,20(16)25)11-10-13(3)4/h8,10,14-15,24-25,27H,9,11H2,1-7H3/t15?,22-/m0/s1	LRQDPMPUTYLZTA-CEISFSOZSA-N	CC(=CCC1=C([C@@](CC=C(C)C)(C(=O)C(=C1O)C(=O)C(C)C(C)C)O)O)C
NPC118329	Isoconessimine	n.a.	CHEMBL371125	11772257	342.3	-4.256	4.092	4.592	2.0	1.0	15.27	1.0	5.0	InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1	UBWOPONWVXRTKE-ALCLCTQTSA-N	CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C
NPC118332	Methyl Aristolate	methyl 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate	CHEMBL520680	160246	310.08	-6.863	3.838	4.497	5.0	0.0	53.99	3.0	4.0	InChI=1S/C18H14O5/c1-20-14-5-3-4-11-10(14)6-7-12-13(18(19)21-2)8-15-17(16(11)12)23-9-22-15/h3-8H,9H2,1-2H3	LBBQPQFZUZOHTO-UHFFFAOYSA-N	COc1cccc2c1ccc1c(cc3c(c21)OCO3)C(=O)OC
NPC118333	CBOSLVQFGANWTL-QETRXZMCSA-N	n.a.	n.a.	16394536	357.23	-3.718	1.73	1.698	4.0	1.0	57.61	1.0	6.0	InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15+,16+,17-,18-,19+,20-,21-,22?/m0/s1	CBOSLVQFGANWTL-QETRXZMCSA-N	CCN1C[C@]2(C)CC[C@@H](C34[C@@H]2C[C@@H]([C@H]14)[C@@]12C[C@@H](C(=C)[C@H]2O)C(=O)C[C@@H]31)O
NPC118338	URLUTFGAMDECHO-JUCHRSKOSA-N	n.a.	n.a.	101297651	472.36	-4.51	4.457	5.462	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)8-9-20-27(5)11-10-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23+,27+,28+,29-,30-/m0/s1	URLUTFGAMDECHO-JUCHRSKOSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5C[C@H]([C@@]34C)O)O)[C@@H]2C1)C(=O)O
NPC118343	Benzyl Benzoate	benzyl benzoate	CHEMBL1239	2345	212.08	-3.846	4.142	3.509	2.0	0.0	26.3	4.0	2.0	InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2	SESFRYSPDFLNCH-UHFFFAOYSA-N	O=C(c1ccccc1)OCc1ccccc1
NPC118350	ULTBCADWJVQRCF-OLZOCXBDSA-N	n.a.	n.a.	15694803	204.19	-4.927	4.111	4.899	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m1/s1	ULTBCADWJVQRCF-OLZOCXBDSA-N	CC(C)[C@@H]1CC[C@@H](C)C2=C1C=C(C)CC2
NPC118353	OBDJOZFVZUOEQW-CYBMUJFWSA-N	n.a.	n.a.	n.a.	428.18	-3.515	3.098	4.554	7.0	4.0	120.36	7.0	3.0	InChI=1S/C15H20O4/c1-10(8-16)5-14(18)19-13-6-12(9-17)15(3,4)7-11(13)2/h5-7,9,13,16H,8H2,1-4H3/t13-/m1/s1	OBDJOZFVZUOEQW-CYBMUJFWSA-N	CC(=CC(=O)O[C@@H]1C=C(C=O)C(C)(C)C=C1C)CO
NPC118355	NKRHOILNOKGLBP-UEXGIBASSA-N	n.a.	n.a.	n.a.	282.0	-2.433	1.077	-0.363	4.0	4.0	79.11	3.0	2.0	InChI=1S/C20H21NO6/c1-21(23)7-6-10-8-13-20(27-9-26-13)15-11-4-5-12(24-2)19(25-3)16(11)18(22)17(21)14(10)15/h4-5,8,17-18,22H,6-7,9H2,1-3H3/t17-,18+,21-/m0/s1	NKRHOILNOKGLBP-UEXGIBASSA-N	C[N@]1(=O)CCc2cc3c(c4-c5ccc(c(c5[C@H]([C@@H]1c24)O)OC)OC)OCO3
NPC118361	Lactucopicrin	[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate	n.a.	174880	410.14	-3.096	1.207	1.486	7.0	1.0	106.97	5.0	4.0	InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1	UMVSOHBRAQTGQI-XGARDCMYSA-N	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
NPC118369	SMDOOINVMJSDPS-GXUVJXOESA-N	n.a.	n.a.	101683505	640.16	-3.177	-0.373	-0.366	17.0	10.0	278.66	8.0	5.0	InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(20(36)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22-,23-,25+,27+,28+/m1/s1	SMDOOINVMJSDPS-GXUVJXOESA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC118377	OGYXOOJUJQIDOX-IAILLBQISA-N	n.a.	n.a.	44258788	662.22	-4.153	1.266	1.463	15.0	9.0	249.2	8.0	5.0	InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13?,19?,21-,22+,24?,25-,26-,27?,31-,32+/m0/s1	OGYXOOJUJQIDOX-IAILLBQISA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)O)oc12)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O)O)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)C
NPC118378	HIWPGCMGAMJNRG-CQUJWQHSSA-N	n.a.	n.a.	11954203	342.12	-0.105	-3.157	-2.848	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1	HIWPGCMGAMJNRG-CQUJWQHSSA-N	C([C@@H]1[C@H]([C@@H]([C@H](C(O)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC118385	Ligraminol B	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1928002	56600271	598.23	-2.592	0.468	-0.107	14.0	7.0	206.22	11.0	4.0	InChI=1S/C28H38O14/c1-36-16-5-12(6-17(37-2)21(16)31)26-14(9-29)15(11-40-28-25(35)24(34)23(33)20(10-30)41-28)27(42-26)13-7-18(38-3)22(32)19(8-13)39-4/h5-8,14-15,20,23-35H,9-11H2,1-4H3/t14-,15-,20-,23-,24+,25-,26+,27+,28-/m1/s1	FHFLZYGQOCDSKY-FCEOPEINSA-N	OC[C@H]1[C@@H](O[C@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O
NPC118396	WAUASOMBVUHOLC-INIZCTEOSA-N	n.a.	n.a.	52937790	337.17	-4.822	3.258	4.26	4.0	1.0	49.77	4.0	4.0	InChI=1S/C21H23NO3/c1-3-6-18(23)22-10-9-14-12-17(25-2)21(24)20-15-8-5-4-7-13(15)11-16(22)19(14)20/h4-5,7-8,12,16,24H,3,6,9-11H2,1-2H3/t16-/m0/s1	WAUASOMBVUHOLC-INIZCTEOSA-N	CCCC(=O)N1CCc2cc(c(c3-c4ccccc4C[C@H]1c23)O)OC
NPC118405	QWEBGLOUXCMOMA-WDXCJRAPSA-N	n.a.	CHEMBL518541	11754671	474.3	-4.73	4.258	4.581	6.0	1.0	89.9	9.0	3.0	InChI=1S/C28H42O6/c1-7-8-9-10-24(31)33-25-18(3)15-28(34-19(4)30)23(25)14-20(16-29)11-12-21-22(27(21,5)6)13-17(2)26(28)32/h13-14,18,21-23,25,29H,7-12,15-16H2,1-6H3/b17-13+,20-14-/t18-,21-,22+,23-,25-,28+/m0/s1	QWEBGLOUXCMOMA-WDXCJRAPSA-N	CCCCCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1/C=C(\CO)/CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)OC(=O)C
NPC118418	KRDLFYZITUNBOK-UHFFFAOYSA-N	n.a.	n.a.	24766568	369.16	-4.533	3.106	3.906	6.0	2.0	80.78	6.0	3.0	InChI=1S/C21H23NO5/c1-5-6-14-19(13-8-7-12(25-2)11-15(13)23)22-20-17(27-4)10-9-16(26-3)18(20)21(14)24/h7-11,23H,5-6H2,1-4H3,(H,22,24)	KRDLFYZITUNBOK-UHFFFAOYSA-N	CCCc1c(c2ccc(cc2O)OC)[nH]c2c(ccc(c2c1=O)OC)OC
NPC118419	(8Ar)-7-(3,4-Dimethoxyphenyl)-6-(4-Methoxyphenyl)-1,2,3,5,8,8A-Hexahydroindolizine	(8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine	CHEMBL483226	637044	365.2	-4.687	3.914	4.493	4.0	0.0	30.93	5.0	4.0	InChI=1S/C23H27NO3/c1-25-19-9-6-16(7-10-19)21-15-24-12-4-5-18(24)14-20(21)17-8-11-22(26-2)23(13-17)27-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3/p+1/t18-/m1/s1	WOAHFBLGXWXVSL-GOSISDBHSA-N	COc1ccc(cc1)C1=C(C[C@H]2CCC[NH+]2C1)c1ccc(c(c1)OC)OC
NPC118423	6-Oxo-7,11,13-Labdatriene-16,15-Olide	4-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one	CHEMBL1288184	52942511	314.19	-4.576	4.077	4.586	3.0	1.0	50.44	2.0	3.0	InChI=1S/C20H26O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6-8,12,15,17H,5,9-11H2,1-4H3/b7-6+/t15-,17-,20+/m0/s1	WFORKFWUKJWGDY-FKGFIRTRSA-N	CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O
NPC118426	NERNKRPBSOBEHC-CMKODMSKSA-N	n.a.	n.a.	131860474	290.26	-5.027	4.338	6.058	1.0	1.0	20.23	4.0	2.0	InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/t17-,18-,20+/m0/s1	NERNKRPBSOBEHC-CMKODMSKSA-N	CC(=CCO)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
NPC118427	5,15-Di-O-Methyl Morindol	1,6-dihydroxy-5-methoxy-2-(methoxymethyl)anthracene-9,10-dione	CHEMBL445667	11674044	314.08	-4.341	2.366	2.919	6.0	2.0	93.06	3.0	3.0	InChI=1S/C17H14O6/c1-22-7-8-3-4-9-12(14(8)19)15(20)10-5-6-11(18)17(23-2)13(10)16(9)21/h3-6,18-19H,7H2,1-2H3	KKHLOCIPXRSWKM-UHFFFAOYSA-N	COCc1ccc2c(c1O)C(=O)c1ccc(c(c1C2=O)OC)O
NPC118429	L-Citrulline	(2S)-2-azaniumyl-5-(carbamoylamino)pentanoate	CHEMBL444814	6992098;9750	175.1	-1.378	-1.554	-3.609	6.0	6.0	118.44	6.0	0.0	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1	RHGKLRLOHDJJDR-BYPYZUCNSA-N	C(C[C@@H](C(=O)O)N)CNC(=N)O
NPC118441	VNLREARKISTOAD-ZTRFORPCSA-N	n.a.	n.a.	n.a.	410.16	-2.078	0.736	1.817	9.0	5.0	153.75	9.0	2.0	InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/t15-,16-,18+,20-/m1/s1	VNLREARKISTOAD-ZTRFORPCSA-N	CCCCOC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O)O)O
NPC118452	MBIQENSCDNJOIY-UHFFFAOYSA-N	n.a.	n.a.	95433	118.06	-0.448	-0.219	0.253	3.0	2.0	57.53	2.0	0.0	InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)	MBIQENSCDNJOIY-UHFFFAOYSA-N	CCC(C)(C(=O)O)O
NPC118453	GTUMAHOVZNSHNI-ZLDLUXBVSA-N	n.a.	n.a.	101690795	236.18	-2.502	2.668	2.648	2.0	0.0	34.14	3.0	2.0	InChI=1S/C15H24O2/c1-10(16)5-6-11-13-12(17)7-8-15(13,4)9-14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1	GTUMAHOVZNSHNI-ZLDLUXBVSA-N	CC(=O)CC[C@@H]1[C@H]2C(=O)CC[C@@]2(C)CC1(C)C
NPC118467	XVXPXUMUGATHPD-KZDXQPDKSA-N	n.a.	n.a.	n.a.	426.39	-6.513	5.608	7.497	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25+,27-,28+,29+,30+/m1/s1	XVXPXUMUGATHPD-KZDXQPDKSA-N	CC(C)[C@H]1CC[C@H]2[C@]1(C)CC[C@@]1(C)[C@H]3CC=C4[C@@H](CC[C@@H](C4(C)C)O)[C@]3(C)CC[C@@]21C
NPC11847	Kaempferol 3-O-Alpha-L-(2''-Z-P-Coumaroyl-3''-E-P-Coumaroyl)Rhamnoside	[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL1080027	44612902	724.18	-4.272	2.97	4.795	14.0	6.0	222.65	11.0	6.0	InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7-/t20-,33-,36+,38+,39-/m0/s1	HKZIBACORRUGAC-SYXHEPFYSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)OC(=O)/C=C\c1ccc(cc1)O)OC(=O)/C=C/c1ccc(cc1)O)O
NPC11848	UXSACQOOWZMGSE-HWUWICDZSA-N	n.a.	n.a.	53297355	482.14	-2.653	0.074	0.009	12.0	6.0	187.9	7.0	5.0	InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20?,21+,22-/m1/s1	UXSACQOOWZMGSE-HWUWICDZSA-N	c1cc(ccc1C(=O)O[C@H]1[C@@H]2C=COC([C@@H]2[C@]2(CO)[C@H]1O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC118490	Sandorinic Acid B	(2R,4aS,6aR,6aR,8aR,12aR,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,6a,8,8a,11,12,13,14-dodecahydropicene-2-carboxylic acid	CHEMBL465066	10323148	486.33	-4.185	2.872	3.525	5.0	3.0	94.83	1.0	5.0	InChI=1S/C30H46O5/c1-24(2)20-9-8-18-19(27(20,5)11-10-21(24)31)16-22(32)29(7)28(18,6)15-14-26(4)13-12-25(3,23(33)34)17-30(26,29)35/h8,19-20,22,32,35H,9-17H2,1-7H3,(H,33,34)/t19-,20-,22+,25+,26+,27+,28+,29+,30-/m0/s1	ZOJYWIDATCZFTE-GLLUEPBVSA-N	CC1(C)[C@@H]2CC=C3[C@H](C[C@H]([C@]4(C)[C@]3(C)CC[C@@]3(C)CC[C@](C)(C[C@@]43O)C(=O)O)O)[C@@]2(C)CCC1=O
NPC118495	XPOMJTXGTOOETR-ZMJKKQRUSA-N	n.a.	n.a.	n.a.	752.22	-4.224	0.379	1.265	19.0	9.0	293.96	9.0	6.0	InChI=1S/C34H40O19/c1-11-21(39)24(42)26(44)33(47-11)50-16-8-17(37)20-19(9-16)51-29(14-4-6-15(36)7-5-14)30(23(20)41)53-34-27(45)31(28(12(2)48-34)49-13(3)35)52-32-25(43)22(40)18(38)10-46-32/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12-,18-,21-,22+,24+,25-,26-,27-,28-,31-,32+,33+,34+/m0/s1	XPOMJTXGTOOETR-ZMJKKQRUSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O)O)O
NPC118501	HZKGRCIKQBHSNA-YDHLFZDLSA-N	n.a.	n.a.	n.a.	332.05	-5.005	4.086	4.771	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15-/m0/s1	HZKGRCIKQBHSNA-YDHLFZDLSA-N	CC1=C(C[C@@]2(CC1)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O)Cl
NPC118502	FYQLKIUMCHVQQI-NNYCKMDCSA-N	n.a.	n.a.	n.a.	496.09	-2.628	-0.303	-0.261	14.0	10.0	250.97	4.0	4.0	InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16+,17-,21-/m1/s1	FYQLKIUMCHVQQI-NNYCKMDCSA-N	c1c(cc(c(c1O)O)O)c1c(c(=O)c2c(cc(c(c2o1)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC118508	Euphorbol	(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL518556	10863111	440.4	-5.507	5.562	7.67	1.0	1.0	20.23	5.0	4.0	InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26-,27-,29+,30-,31+/m0/s1	XJLZCPIILZRCPS-CKCUNPICSA-N	CC(C)C(=C)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)O
NPC118509	RQYNNIWGGJJGDH-UHFFFAOYSA-N	n.a.	n.a.	524246	264.21	-4.941	4.322	5.731	2.0	0.0	26.3	6.0	1.0	InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3	RQYNNIWGGJJGDH-UHFFFAOYSA-N	CC(=CCCC(C)(C1CC=C(C)CC1)OC(=O)C)C
NPC118510	PHOLEJIIASOWOL-XOGNUPMYSA-N	n.a.	n.a.	101717793	486.19	-3.707	-0.054	0.708	9.0	2.0	132.5	2.0	8.0	InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17+,19+,20-,22-,23+,24-,25+,26-/m0/s1	PHOLEJIIASOWOL-XOGNUPMYSA-N	C[C@]12[C@H](CC[C@@]2([C@@H]2CC[C@]34C[C@@H]5C[C@H]([C@]3(C=O)[C@H]2[C@@H](C1=O)O)O[C@@](C)(O5)O4)O)c1ccc(=O)oc1
NPC118511	8-Methoxy-2-Methylquinoline	8-methoxy-2-methylquinoline	CHEMBL2321989	316986	173.08	-1.782	2.384	2.195	2.0	0.0	22.12	1.0	2.0	InChI=1S/C11H11NO/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3	OQXVXPBDSJQYRR-UHFFFAOYSA-N	Cc1ccc2cccc(c2n1)OC
NPC118514	IRBNEBXOQHDOSE-AZKPJATDSA-N	n.a.	n.a.	102588705	259.16	-3.713	1.256	2.094	3.0	0.0	37.38	0.0	4.0	InChI=1S/C16H21NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11+,12-,16-/m1/s1	IRBNEBXOQHDOSE-AZKPJATDSA-N	C[C@@H]1C[C@H]2[C@H]3CCCN4CC=CC(=C(C2=O)O)[C@@]34C1
NPC118519	3Beta,6Beta,19Alpha-Trihydroxyurs-12-En-28-Oic Acid	(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL517004	10838721	488.35	-4.02	4.059	4.4	5.0	4.0	97.99	1.0	5.0	InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1	JPGOJQJBPLCRQP-HUVCIBQSSA-N	O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@](C)(O)[C@@H](CC2)C)C(=O)O
NPC118522	L-Norepinephrine	4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol	CHEMBL18824	5814	169.07	-1.258	-0.372	-1.241	4.0	5.0	86.71	2.0	1.0	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1	SFLSHLFXELFNJZ-MRVPVSSYSA-N	NC[C@H](c1ccc(c(c1)O)O)O
NPC118524	L-Erythro-Tricholomic Acid	(2S)-2-amino-2-[(5S)-3-oxo-1,2-oxazolidin-5-yl]acetic acid	CHEMBL260328	441456	160.05	-0.055	-1.62	-2.131	6.0	5.0	112.48	2.0	1.0	InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1	NTHMUJMQOXQYBR-OKKQSCSOSA-N	OC(=O)[C@H]([C@H]1ON=C(C1)O)N
NPC118526	VKJKBBJUKMCREH-CHMLBYQUSA-N	n.a.	n.a.	n.a.	416.22	-3.282	3.071	3.227	6.0	0.0	82.81	5.0	4.0	InChI=1S/C24H32O6/c1-13(26)29-20-19-16(12-25)15-7-10-28-18(15)11-17(19)24(5)9-6-8-23(3,4)22(24)21(20)30-14(2)27/h7,10,12,16-17,19-22H,6,8-9,11H2,1-5H3/t16-,17-,19+,20-,21+,22+,24-/m1/s1	VKJKBBJUKMCREH-CHMLBYQUSA-N	CC(=O)O[C@@H]1[C@H]2[C@H](C=O)c3ccoc3C[C@H]2[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H]1OC(=O)C
NPC118533	Threo-1,2-Bis(4-Hydroxy-3-Methoxyphenyl)Propane-1,3-Diol	(1R,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	CHEMBL592378	12468616	320.13	-2.352	1.312	0.404	6.0	4.0	99.38	6.0	2.0	InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m0/s1	DFUOJBWSSSODTR-SJCJKPOMSA-N	OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O
NPC118534	CQLRUIIRRZYHHS-UHFFFAOYSA-N	n.a.	n.a.	13245586	478.11	-3.968	1.132	0.015	12.0	7.0	199.51	5.0	4.0	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3	CQLRUIIRRZYHHS-UHFFFAOYSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1C(C(C(C(CO)O1)O)O)O
NPC118544	XTPXQIMSDYOFGC-WMPWNNBPSA-N	n.a.	n.a.	n.a.	266.15	-2.089	1.421	0.952	4.0	2.0	66.76	0.0	2.0	InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6-7,10-14,16-17H,4-5H2,1-3H3/b8-6+,9-7-/t10-,11-,12-,13+,14+/m0/s1	XTPXQIMSDYOFGC-WMPWNNBPSA-N	C/C/1=C\[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](/C=C(/C)\[C@H](CC1)O)O
NPC118558	HLICNYYAPSKSMY-KLIPWGEBSA-N	n.a.	n.a.	101741814	396.32	-5.724	4.084	7.717	4.0	0.0	60.44	21.0	0.0	InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3/b22-20+/t23-/m0/s1	HLICNYYAPSKSMY-KLIPWGEBSA-N	CCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC
NPC118561	BFCBRSFYYLSTAA-UHFFFAOYSA-N	n.a.	n.a.	20960	196.15	-2.877	2.569	3.296	2.0	0.0	26.3	3.0	1.0	InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3	BFCBRSFYYLSTAA-UHFFFAOYSA-N	CC(C)C1(CC=C(C)CC1)OC(=O)C
NPC118562	ZHJWYVRDMOUNPD-GNYNGVDFSA-N	n.a.	n.a.	5459009	456.36	-4.482	3.966	4.311	3.0	1.0	54.37	1.0	5.0	InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)13-15-30(18-31)23-16-25(2,3)24(33)17-26(23,4)12-14-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1	ZHJWYVRDMOUNPD-GNYNGVDFSA-N	C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(CO)[C@@H]3CC(C)(C)C(=O)C[C@]3(C)CC[C@]12C
NPC118583	OSNHMIMHHQHCQQ-GAJHUEQPSA-N	n.a.	n.a.	n.a.	386.21	-5.318	3.509	4.623	5.0	1.0	80.67	3.0	3.0	InChI=1S/C23H30O5/c1-12(24)28-17-8-9-23(7)14-11-16(25)15(21(2,3)4)10-13(14)18(26)19(27)20(23)22(17,5)6/h10-11,17,25,27H,8-9H2,1-7H3/t17-,23+/m0/s1	OSNHMIMHHQHCQQ-GAJHUEQPSA-N	CC(=O)O[C@H]1CC[C@]2(C)c3cc(c(cc3C(=O)C(=C2C1(C)C)O)C(C)(C)C)O
NPC118601	(3As,6R,6Ar,9Ar,9Bs)-6-Hydroxy-6-Methyl-3,9-Dimethyleneoctahydroazuleno[4,5-B]Furan-2,8(3H,9Bh)-Dione	(3aS,6R,6aR,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione	CHEMBL518687	637093	262.12	-2.966	1.174	0.764	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,12-13,18H,1-2,4-6H2,3H3/t9-,10+,12-,13-,15+/m0/s1	ZFIYHRXIURBIFJ-WXDRJKLISA-N	C=C1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O
NPC118602	OUGJUZBGDQAFCM-YIRZMBLISA-N	n.a.	n.a.	n.a.	376.26	-5.191	4.416	4.702	4.0	0.0	52.6	9.0	2.0	InChI=1S/C23H36O4/c1-17(11-15-27-21(25)16-20(24)26-5)10-14-22(3)12-7-13-23(4)18(2)8-6-9-19(22)23/h8,11,19H,6-7,9-10,12-16H2,1-5H3/b17-11+/t19-,22-,23+/m1/s1	OUGJUZBGDQAFCM-YIRZMBLISA-N	C/C(=C\COC(=O)CC(=O)OC)/CC[C@@]1(C)CCC[C@@]2(C)C(=CCC[C@H]12)C
NPC118614	WCDGAIFTRLPECT-JAXSNMAYSA-N	n.a.	n.a.	n.a.	424.23	-1.32	-0.344	0.079	10.0	6.0	166.14	12.0	1.0	InChI=1S/C19H36O10/c1-5-12(21)8-7-10(3)28-17-16(24)15(23)14(22)13(29-17)9-27-18(25)19(26,6-2)11(4)20/h10-17,20-24,26H,5-9H2,1-4H3/t10-,11+,12-,13+,14+,15-,16+,17+,19-/m0/s1	WCDGAIFTRLPECT-JAXSNMAYSA-N	CC[C@@H](CC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)[C@](CC)([C@@H](C)O)O)O1)O)O)O)O
NPC118617	KONGRWVLXLWGDV-UHFFFAOYSA-N	n.a.	n.a.	11976203	222.2	-4.553	3.663	3.877	1.0	1.0	20.23	1.0	3.0	InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3	KONGRWVLXLWGDV-UHFFFAOYSA-N	CC(C)C1CCC(C)C23CCC(C)(C3C12)O
NPC118626	IGUDTNVZIOWVIV-DUXKGJEZSA-N	n.a.	n.a.	11573479	330.22	-4.628	3.008	3.727	3.0	1.0	46.53	3.0	3.0	InChI=1S/C21H30O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h8-9,13,17,23H,6-7,10-12H2,1-5H3/t17-,20-,21-/m1/s1	IGUDTNVZIOWVIV-DUXKGJEZSA-N	CC(C)(c1ccc2c(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)OC)c1)O
NPC11863	2-(Methyldithio)Pyridine-N-Oxide	2-(methyldisulfanyl)-1-oxidopyridin-1-ium	CHEMBL538132	13386157	173.0	-2.632	1.416	0.615	2.0	0.0	26.94	2.0	1.0	InChI=1S/C6H7NOS2/c1-9-10-6-4-2-3-5-7(6)8/h2-5H,1H3	XKLCDAACRKRTLY-UHFFFAOYSA-N	CSSc1ccccn1=O
NPC118632	YWYQTGBBEZQBGO-XFHAOOBSSA-N	n.a.	n.a.	6452480	320.27	-3.655	4.435	4.804	2.0	2.0	40.46	1.0	4.0	InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1	YWYQTGBBEZQBGO-XFHAOOBSSA-N	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O
NPC118633	Chelidonine (+)	n.a.	CHEMBL436279	10147	353.13	-3.606	2.583	2.395	6.0	1.0	60.39	0.0	6.0	InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3	GHKISGDRQRSCII-UHFFFAOYSA-N	CN1Cc2c(ccc3c2OCO3)C2C(Cc3cc4c(cc3C12)OCO4)O
NPC118636	XQNPFRPIWBMLRN-ONEGZZNKSA-N	n.a.	n.a.	10932638	206.09	-2.461	2.127	2.215	3.0	0.0	35.53	5.0	1.0	InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+	XQNPFRPIWBMLRN-ONEGZZNKSA-N	CC(=O)OC/C=C/c1ccc(cc1)OC
NPC118645	SQBNIUOYNOKDTI-UHFFFAOYSA-N	n.a.	n.a.	5317735	756.21	-3.3	-0.36	-0.641	20.0	12.0	328.35	9.0	6.0	InChI=1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)	SQBNIUOYNOKDTI-UHFFFAOYSA-N	C(CC(=NC(CO)C(=O)O)O)C(C(=O)O)N
NPC118647	RNETYSXHFSDFMM-VRUJEOEASA-N	n.a.	n.a.	21603611	472.36	-4.404	4.314	5.302	4.0	2.0	66.76	2.0	5.0	InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,25+,28-,29+,30-/m1/s1	RNETYSXHFSDFMM-VRUJEOEASA-N	CC1(C)[C@@H]2CC=C3[C@H](CC[C@@]4(C)[C@@H](CC[C@]34C)[C@@H]3C[C@H]([C@@H](C(C)(C)O)OC3)O)[C@@]2(C)CCC1=O
NPC118654	IGBBVTAVILYDIO-MDZDMXLPSA-N	n.a.	n.a.	5282728	184.15	-3.101	2.293	4.046	2.0	1.0	37.3	8.0	0.0	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/p-1/b10-9+	IGBBVTAVILYDIO-MDZDMXLPSA-N	CCCCCCCC/C=C/C(=O)[O-]
NPC118683	Glabridin	4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol	CHEMBL480477	124052	324.14	-3.403	4.037	4.598	4.0	2.0	58.92	1.0	4.0	InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1	LBQIJVLKGVZRIW-ZDUSSCGKSA-N	CC1(C)C=Cc2c(ccc3C[C@@H](COc23)c2ccc(cc2O)O)O1
NPC11869	QLAHWTNCEYYDRR-UHFFFAOYSA-M	n.a.	n.a.	46931092	470.3	-4.206	2.853	4.103	5.0	2.0	91.67	5.0	4.0	InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1	QLAHWTNCEYYDRR-UHFFFAOYSA-M	c1cc(C(=O)CC(C(=O)O)N)c2c(c1)oc1-c(c3c(cc(C(=O)O)nc3c(=O)c1)[O-])n2
NPC118691	WJNHUXKXUNXSEJ-QKWDQXPQSA-N	n.a.	n.a.	10509910	883.54	-2.021	1.789	1.636	21.0	12.0	350.87	32.0	0.0	InChI=1S/C41H73N9O12/c1-12-24(10)34(40(60)49-26(13-20(2)3)36(56)44-19-32(52)46-30(41(61)62)16-23(8)9)50-39(59)29(17-33(53)54)48-38(58)28(15-22(6)7)47-37(57)27(14-21(4)5)45-31(51)18-43-35(55)25(11)42/h20-30,34H,12-19,42H2,1-11H3,(H,43,55)(H,44,56)(H,45,51)(H,46,52)(H,47,57)(H,48,58)(H,49,60)(H,50,59)(H,53,54)(H,61,62)/t24-,25-,26-,27-,28-,29-,30-,34-/m0/s1	WJNHUXKXUNXSEJ-QKWDQXPQSA-N	CC[C@H](C)[C@@H](C(=N[C@@H](CC(C)C)C(=NCC(=N[C@@H](CC(C)C)C(=O)O)O)O)O)N=C([C@H](CC(=O)O)N=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N=C(CN=C([C@H](C)N)O)O)O)O)O
NPC118695	OFMXGFHWLZPCFL-LOPCRKMPSA-N	n.a.	n.a.	n.a.	426.39	-6.861	5.536	7.234	1.0	0.0	17.07	0.0	5.0	InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23-,24+,26-,27-,28+,29-,30-/m0/s1	OFMXGFHWLZPCFL-LOPCRKMPSA-N	C[C@H]1C(=O)CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@@]3(C)CC[C@@]12C
NPC118700	QCIILLDRJZPUDI-JSGFAOPSSA-N	n.a.	n.a.	n.a.	354.28	-4.671	4.217	5.909	4.0	2.0	66.76	18.0	0.0	InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16+,18-,20-,21+,22-,23+,26-,27+/m1/s1	QCIILLDRJZPUDI-JSGFAOPSSA-N	C[C@@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2cc(c(c(c2)O)O)O)O)O)O)O)O)O1)O)O)O
NPC118715	HPMZBILYSWLILX-NUZCUNEWSA-N	n.a.	n.a.	68949	806.45	-4.605	3.745	4.21	14.0	5.0	195.97	9.0	8.0	InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27?,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40?,41+,42-,43+/m1/s1	HPMZBILYSWLILX-NUZCUNEWSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)OC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)OC(=O)C)O
NPC118721	AOUAZUQTHDBROH-KJKVQUAFSA-N	n.a.	CHEMBL2407386	73345999	364.19	-3.58	0.995	1.447	6.0	4.0	107.22	0.0	6.0	InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,16-,18+,19-,20+/m0/s1	AOUAZUQTHDBROH-KJKVQUAFSA-N	C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C)O
NPC118726	6,7,3',4'-Tetrahydroxyflavone	2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one	CHEMBL1224404	24721539	286.05	-3.706	1.946	2.608	6.0	4.0	111.13	1.0	3.0	InChI=1S/C15H10O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-6,16,18-20H	GGHXUACYEVVMIT-UHFFFAOYSA-N	Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O
NPC118736	RCJIVJMTTMAMME-UHFFFAOYSA-N	n.a.	n.a.	97575	340.09	-3.008	-0.522	-1.14	10.0	4.0	155.89	5.0	3.0	InChI=1S/C15H12N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-5,7H,6H2,(H,24,25)(H3,16,17,19,20,23)	RCJIVJMTTMAMME-UHFFFAOYSA-N	c1cc(ccc1C(=O)O)N(Cc1cnc2c(c(nc(=N)[nH]2)O)n1)C=O
NPC118740	IHQUEBHATOOKPN-UHFFFAOYSA-N	n.a.	n.a.	91752786	190.17	-5.267	4.322	4.515	0.0	0.0	0.0	0.0	3.0	InChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3	IHQUEBHATOOKPN-UHFFFAOYSA-N	CC1CCC2C=CCC3C(C12)C3(C)C
NPC118742	HONDCAIBTDBEKM-RYPARABZSA-N	n.a.	n.a.	n.a.	484.16	-1.831	-0.074	-0.034	12.0	8.0	198.76	5.0	4.0	InChI=1S/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3/t12-,14+,16+,17+,18-,19-,20+,21+,22-/m0/s1	HONDCAIBTDBEKM-RYPARABZSA-N	Cc1cc2c(ccc(c2c(c1)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O)O)O)O
NPC118752	PHIHHTIYURVLDB-DEKIJNTHSA-N	n.a.	n.a.	11765134	680.2	-3.765	4.295	6.709	9.0	7.0	160.07	6.0	8.0	InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3-/t37-,38+,41+,42-	PHIHHTIYURVLDB-DEKIJNTHSA-N	c1cc(ccc1/C=C\c1c2c(cc3c1[C@@H](c1cc(cc(c1)O)O)[C@H](c1ccc(cc1)O)O3)O[C@H](c1ccc(cc1)O)[C@H]2c1cc(cc(c1)O)O)O
NPC118759	HBTHUBMUAHAWBC-PIMMBPRGSA-N	n.a.	n.a.	91746527	220.18	-3.912	3.493	3.633	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12?,13?,15-/m0/s1	HBTHUBMUAHAWBC-PIMMBPRGSA-N	CC(C)C1CCC(C)[C@]21CC=C(C)C(=O)C2
NPC118761	Genipin Gentiobioside	methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate	CHEMBL504969	3082301	550.19	-0.944	-0.669	-1.038	15.0	8.0	234.29	9.0	4.0	InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1	FYZYXYLPBWLLGI-AUOPOVQUSA-N	OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
NPC118773	DQCLINUMJUZKAR-NMVSIDMSSA-N	n.a.	n.a.	n.a.	814.22	-2.65	-0.653	-0.764	22.0	12.0	354.65	12.0	6.0	InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t17-,18+,19-,21-,22+,23+,25+,26-,27-,28+,29-,32-,33-,34-,35+/m1/s1	DQCLINUMJUZKAR-NMVSIDMSSA-N	CC(=O)OC[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC11878	XINNQYBYFFJBAM-OBOKACSWSA-N	n.a.	n.a.	46174003	362.17	-3.975	0.793	1.096	6.0	2.0	100.9	0.0	4.0	InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1	XINNQYBYFFJBAM-OBOKACSWSA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCC[C@@]12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)c1cccc(c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C)OC(=O)C
NPC118784	SMIANZMWOZURTO-UMUGIMIDSA-N	n.a.	n.a.	42607919	418.13	-4.601	1.75	1.668	9.0	5.0	145.91	3.0	4.0	InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-7,9,15,18-23,25-27H,8H2,1H3/t9?,15-,18-,19?,20-,21-/m0/s1	SMIANZMWOZURTO-UMUGIMIDSA-N	CC1[C@@H](C([C@@H]([C@@H](O1)Oc1ccc(cc1)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)O)O)O
NPC118787	Pinnatifidanin B Ix	4-[(1R,2R)-3-hydroxy-1-methoxy-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]propyl]-2-methoxyphenol	CHEMBL2430310	72189216	404.18	-2.302	2.466	1.78	7.0	2.0	86.61	11.0	2.0	InChI=1S/C22H28O7/c1-25-11-5-6-15-7-10-18(20(12-15)27-3)29-21(14-23)22(28-4)16-8-9-17(24)19(13-16)26-2/h5-10,12-13,21-24H,11,14H2,1-4H3/b6-5+/t21-,22-/m1/s1	RZLBDMQWYCAIEA-QDWIBDRMSA-N	COC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)OC)CO
NPC118788	2-(2-Methylbut-3-En-2-Yl)-5-(3-Methylbut-2-Enyl)Cyclohexa-2,5-Diene-1,4-Dione	2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione	CHEMBL403123	24180642	244.15	-3.83	3.991	4.744	2.0	2.0	40.46	4.0	1.0	InChI=1S/C16H20O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10H,1,8H2,2-5H3	IXIJAOCIIZYSQJ-UHFFFAOYSA-N	C=CC(C)(C)C1=CC(=O)C(=CC1=O)CC=C(C)C
NPC118789	PUUMACFYOWTVCM-JNRDVGFFSA-N	n.a.	n.a.	101232828	412.15	-3.421	1.699	1.209	7.0	2.0	110.13	5.0	4.0	InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,14,17,20-22,24-25H,2,7-10H2,1H3/t14-,17-,20+,21-,22-/m0/s1	PUUMACFYOWTVCM-JNRDVGFFSA-N	CC1=C2C(=O)C[C@@H](CO)[C@@H]2[C@@H]2[C@H](C(=C)C(=O)O2)[C@H](C1)OC(=O)Cc1ccc(cc1)O
NPC11879	YZNCRQUUJRSIQX-NYAVLDLDSA-N	n.a.	n.a.	10780278	296.2	-2.752	2.815	2.416	4.0	2.0	66.76	4.0	1.0	InChI=1S/C17H28O4/c1-11(2)15-9-8-14(10-21-13(4)18)7-5-6-12(3)16(19)17(15)20/h7,11,15-17,19-20H,3,5-6,8-10H2,1-2,4H3/b14-7+/t15-,16+,17+/m0/s1	YZNCRQUUJRSIQX-NYAVLDLDSA-N	CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@H]([C@@H]1O)O)/COC(=O)C
NPC118791	ZUNWNXABIHDLFJ-UHFFFAOYSA-N	n.a.	n.a.	557859	156.15	-2.018	2.391	2.987	1.0	1.0	20.23	5.0	0.0	InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h11H,2,5-8H2,1,3-4H3	ZUNWNXABIHDLFJ-UHFFFAOYSA-N	CCC(C)(CCCC(=C)C)O
NPC118799	ARUXHDLPKVRONO-OQMOLIDASA-N	n.a.	n.a.	n.a.	580.27	-4.395	3.046	4.369	9.0	0.0	122.27	10.0	4.0	InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3/b18-15+,24-13-/t19-,25-,26+,27+,28-,29-,33+/m0/s1	ARUXHDLPKVRONO-OQMOLIDASA-N	C/C/1=C\[C@@H]2[C@H](C/C=C(/COC(=O)C)\[C@@H]([C@H]3[C@H]([C@@H](C)C[C@@]3(C1=O)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)C2(C)C
NPC118800	CNFJKVOXPKJCBT-SPBSJPQISA-N	n.a.	CHEMBL3426505	n.a.	302.22	-4.427	3.877	3.753	2.0	1.0	37.3	0.0	4.0	InChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13-16,21H,1,5-11H2,2-4H3/t13-,14+,15-,16+,19-,20-/m1/s1	CNFJKVOXPKJCBT-SPBSJPQISA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)C1=O)O
NPC118804	Pronuciferine	n.a.	CHEMBL237766	200480	311.15	-1.887	1.52	1.794	4.0	0.0	38.77	2.0	4.0	InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1	WUYQEGNOQLRQAQ-CQSZACIVSA-N	CN1CCc2cc(c(c3c2[C@H]1CC13C=CC(=O)C=C1)OC)OC
NPC118813	4',5,7-Trihydroxy Homoisoflavanone	(3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one	CHEMBL1080799	638291	286.08	-3.775	2.727	2.636	5.0	3.0	86.99	2.0	3.0	InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2/t10-/m1/s1	FIASLUPJXGTCKM-SNVBAGLBSA-N	c1cc(ccc1C[C@@H]1COc2cc(cc(c2C1=O)O)O)O
NPC118832	Quinine	(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol	CHEMBL170	3034034	324.18	-3.08	2.519	2.59	4.0	1.0	45.59	4.0	5.0	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1	LOUPRKONTZGTKE-WZBLMQSHSA-N	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2ccc(cc12)OC)O
NPC118833	ZONXEWIGPLHXNT-ULEBWITMSA-N	n.a.	n.a.	75368818	264.14	-2.129	0.899	1.164	4.0	1.0	63.6	2.0	3.0	InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)18)7-14(3)12(16)4-5-15(8,14)19-11/h8,10-11H,2,4-7H2,1,3H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1	ZONXEWIGPLHXNT-ULEBWITMSA-N	C[C@H]1C[C@H]2[C@H](C[C@]3(C)C(=O)CC[C@@]13O2)C(=C)C(=O)O
NPC118839	JSYXOTDTFUFIKN-AVMVVDOCSA-N	n.a.	n.a.	636541	686.37	-2.222	2.895	2.317	11.0	5.0	180.05	5.0	6.0	InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,29-,31+,32+,33+,34-,35-/m1/s1	JSYXOTDTFUFIKN-AVMVVDOCSA-N	CC(=O)[C@]1(C)CC[C@@]2(C)[C@H]1[C@H](C[C@]1(C)[C@@H]2[C@@H](C[C@@H]2[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]12C)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)OS(=O)(=O)O)O)O)O
NPC118843	MUROKQYXIPVTGD-XQLPTFJDSA-N	n.a.	n.a.	n.a.	222.2	-3.675	3.815	4.908	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1	MUROKQYXIPVTGD-XQLPTFJDSA-N	CC(C)[C@]1(CC[C@H](C)[C@@H]2CCC(=C[C@@H]12)C)O
NPC118844	SWZMSZQQJRKFBP-KKPNGEORSA-N	n.a.	CHEMBL1529147	6338099	217.11	-1.978	1.179	1.893	3.0	0.0	29.54	0.0	4.0	InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13?/m1/s1	SWZMSZQQJRKFBP-KKPNGEORSA-N	O=C1C=C2C3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1
NPC118847	KVAQLXUMUVEKGR-FBQFVMMVSA-N	n.a.	n.a.	10028880	498.33	-4.644	2.95	5.087	5.0	3.0	94.83	10.0	3.0	InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21?,22?,25-,27+,29+,30-,31+/m1/s1	KVAQLXUMUVEKGR-FBQFVMMVSA-N	CC(C)C(=C)CCC([C@H]1[C@@H](C[C@@]2(C)C3=CCC(C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)O)C(=O)O
NPC118853	Furanocembranoid 1	(4S,5E,7S,10E)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,10,13(16)-tetraen-7-ol	CHEMBL387650	16216160	302.22	-5.532	4.538	5.125	2.0	1.0	33.37	1.0	2.0	InChI=1S/C20H30O2/c1-15(2)18-8-7-17-13-19(22-14-17)12-16(3)6-5-10-20(4,21)11-9-18/h6,9,11,13-15,18,21H,5,7-8,10,12H2,1-4H3/b11-9+,16-6+/t18-,20+/m1/s1	SERTTYWXOQCADY-KKUMVBAPSA-N	CC(C)[C@@H]1CCc2cc(C/C(=C/CC[C@@](C)(/C=C/1)O)/C)oc2
NPC118867	XLOPRKKSAJMMEW-GVHYBUMESA-N	n.a.	n.a.	9815328	168.12	-2.837	2.471	3.254	2.0	1.0	37.3	2.0	1.0	InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8?/m1/s1	XLOPRKKSAJMMEW-GVHYBUMESA-N	CC(=C[C@@H]1C(C(=O)O)C1(C)C)C
NPC118880	XQSVIMODVULFBY-JPMWHBNYSA-N	n.a.	n.a.	192522	429.32	-4.53	4.75	4.003	4.0	2.0	60.77	0.0	6.0	InChI=1S/C27H43NO3/c1-15-17-4-5-18-19(21(17)13-28-14-26(2,31)8-7-24(15)28)11-22-20(18)12-25(30)23-10-16(29)6-9-27(22,23)3/h15-24,29,31H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23-,24-,26-,27-/m1/s1	XQSVIMODVULFBY-JPMWHBNYSA-N	C[C@@H]1[C@@H]2CC[C@@H]3[C@@H](C[C@H]4[C@H]3CC(=O)[C@H]3C[C@H](CC[C@]43C)O)[C@@H]2CN2C[C@@](C)(CC[C@H]12)O
NPC118882	LBHIBZMBLXNKLE-BYRVYXIXSA-N	n.a.	n.a.	23424860	502.33	-3.269	2.304	3.307	6.0	4.0	115.06	3.0	5.0	InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3/b21-10+,22-15+,24-14+	LBHIBZMBLXNKLE-BYRVYXIXSA-N	CC(=CCC/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C)C1=O)/C)/C)/C=O)C
NPC118885	MXXWOMGUGJBKIW-BPMFVRGZSA-N	n.a.	n.a.	1548913	285.14	-4.3	3.334	3.144	4.0	0.0	38.77	4.0	3.0	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3-	MXXWOMGUGJBKIW-BPMFVRGZSA-N	C1CCN(CC1)C(=O)/C=C\C=C\c1ccc2c(c1)OCO2
NPC118886	KFXIGAOBONVSQG-UHFFFAOYSA-N	n.a.	n.a.	11329963	262.08	-3.49	1.339	1.297	5.0	2.0	83.83	3.0	2.0	InChI=1S/C35H42O4/c1-20(2)10-11-24-23(7)18-28(36)29-26(24)19-27-30(32(29)38)31(37)25-14-15-34(8,9)39-33(25)35(27,16-12-21(3)4)17-13-22(5)6/h10,12-15,18-19,36,38H,11,16-17H2,1-9H3	KFXIGAOBONVSQG-UHFFFAOYSA-N	CC(=CCc1c(C)cc(c2c1cc1c(C(=O)C3=C(C1(CC=C(C)C)CC=C(C)C)OC(C)(C)C=C3)c2O)O)C
NPC118888	GPFYXLISVSVIJI-PYMKGJPVSA-N	n.a.	n.a.	n.a.	518.18	-3.27	1.476	4.096	11.0	6.0	198.87	10.0	3.0	InChI=1S/C26H30O11/c1-2-3-4-5-9-17(28)21-19-14(23(32)36-25(19)34)11-13(16(27)8-6-7-10-18(29)30)12-15-20(22(21)31)26(35)37-24(15)33/h7,10,13,16,21-22,27,31H,2-6,8-9,11-12H2,1H3,(H,29,30)/t13-,16-,21-,22+/m1/s1	GPFYXLISVSVIJI-PYMKGJPVSA-N	CCCCCCC(=O)[C@@H]1C2=C(C[C@H](CC3=C([C@@H]1O)C(=O)OC3=O)[C@@H](CCC=CC(=O)O)O)C(=O)OC2=O
NPC118897	ATRBFJXIWFCIMW-AOLXUEKXSA-N	n.a.	n.a.	10254562	480.09	-3.297	-0.162	-0.21	13.0	9.0	230.74	4.0	4.0	InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21?/m1/s1	ATRBFJXIWFCIMW-AOLXUEKXSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(c(c2o1)O)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC11890	LXXCLORZQZPWEH-UHFFFAOYSA-N	n.a.	n.a.	n.a.	356.04	-5.475	2.763	3.238	6.0	0.0	86.72	3.0	4.0	InChI=1S/C18H12O6S/c1-11-2-5-14(6-3-11)25(20,21)24-18-16-13(8-9-22-16)10-12-4-7-15(19)23-17(12)18/h2-10H,1H3	LXXCLORZQZPWEH-UHFFFAOYSA-N	Cc1ccc(cc1)S(=O)(=O)Oc1c2c(cco2)cc2ccc(=O)oc12
NPC118900	VZYCYPQHUZOSIT-CVYQUFBZSA-N	n.a.	n.a.	n.a.	784.39	-3.3	0.52	1.19	16.0	9.0	254.52	9.0	7.0	InChI=1S/C39H60O16/c1-16(42)21-7-8-22-20-6-5-18-13-19(9-11-38(18,3)23(20)10-12-39(21,22)4)51-37-34(55-35-31(48)29(46)26(43)17(2)50-35)33(28(45)25(15-41)53-37)54-36-32(49)30(47)27(44)24(14-40)52-36/h5,7,17,19-20,22-37,40-41,43-49H,6,8-15H2,1-4H3/t17-,19-,20-,22-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+/m0/s1	VZYCYPQHUZOSIT-CVYQUFBZSA-N	CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC118909	PSBKJPTZCVYXSD-UHFFFAOYSA-N	n.a.	n.a.	7822	128.12	-1.678	1.871	2.177	1.0	0.0	17.07	4.0	0.0	InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3	PSBKJPTZCVYXSD-UHFFFAOYSA-N	CCC(C)CC(=O)CC
NPC118919	2-Carboxy-3,5-Dihydroxy-4-Geranylbibenzyl	3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid	CHEMBL490810	25135579	394.21	-3.401	4.492	6.657	4.0	3.0	77.76	9.0	2.0	InChI=1S/C25H30O4/c1-17(2)8-7-9-18(3)12-15-21-22(26)16-20(23(24(21)27)25(28)29)14-13-19-10-5-4-6-11-19/h4-6,8,10-12,16,26-27H,7,9,13-15H2,1-3H3,(H,28,29)/b18-12+	UAMAHWUELDAAIA-LDADJPATSA-N	CC(=CCC/C(=C/Cc1c(cc(CCc2ccccc2)c(c1O)C(=O)O)O)/C)C
NPC118930	YCPPJISCWDRBBD-UHFFFAOYSA-N	n.a.	n.a.	5321185	564.14	-5.7	2.688	6.692	9.0	2.0	128.57	6.0	6.0	InChI=1S/C33H24O9/c1-38-19-7-4-17(5-8-19)28-16-26(37)32-25(36)14-24(35)31(33(32)42-28)22-12-18(6-11-27(22)40-3)29-15-23(34)21-10-9-20(39-2)13-30(21)41-29/h4-16,35-36H,1-3H3	YCPPJISCWDRBBD-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c3cc(ccc3OC)c3cc(=O)c4ccc(cc4o3)OC)c2o1)O)O
NPC118935	UDAMKGHKZTVCKK-FQEVSTJZSA-N	n.a.	n.a.	n.a.	298.19	-4.901	3.572	4.156	2.0	1.0	37.3	1.0	3.0	InChI=1S/C20H26O2/c1-12(2)16-11-14-7-6-13(3)10-15-8-9-19(4,5)20(22,17(14)15)18(16)21/h6-7,11-12,22H,8-10H2,1-5H3/t20-/m0/s1	UDAMKGHKZTVCKK-FQEVSTJZSA-N	CC(C)C1=CC2=CC=C(C)CC3=C2[C@](C1=O)(C(C)(C)CC3)O
NPC118940	Ethyl Beta-Carboline-3-Carboxylate	ethyl 9H-pyrido[3,4-b]indole-3-carboxylate	CHEMBL454606	105078	240.09	-3.615	2.904	3.012	4.0	1.0	54.98	3.0	3.0	InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3	KOVRZNUMIKACTB-UHFFFAOYSA-N	CCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
NPC118953	GKWHCQAFBYRUIH-NKVSYTJASA-N	n.a.	n.a.	102086237	284.14	-3.555	2.183	2.703	3.0	0.0	35.53	0.0	4.0	InChI=1S/C41H48O20/c1-16(2)28(46)58-32-39(50)31(56-20(6)45)33(7)14-38(39,49)34(8,23(33)22(29(47)51-10)53-17(3)42)40-26-25(54-18(4)43)36-15-37(36,41(32,40)61-35(9,59-26)60-40)27(55-19(5)44)30(48)57-24(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,49-50H,14-15H2,1-10H3/t22-,23+,24+,25+,26-,27+,31+,32?,33?,34+,35?,36-,37-,38-,39-,40+,41+/m1/s1	GKWHCQAFBYRUIH-NKVSYTJASA-N	CC(C)C(=O)OC1[C@@]2([C@H](C3(C)C[C@]2([C@](C)([C@H]3[C@H](C(=O)OC)OC(=O)C)[C@@]23[C@H]4[C@@H]([C@@]56C[C@]6([C@H](C(=O)O[C@H]5c5ccoc5)OC(=O)C)[C@@]12OC(C)(O4)O3)OC(=O)C)O)OC(=O)C)O
NPC118958	JCBVEVKMVDYNPQ-UHFFFAOYSA-N	n.a.	n.a.	3084770	301.12	-4.84	3.251	3.68	4.0	1.0	50.68	0.0	5.0	InChI=1S/C19H15N3O/c1-11-8-12-9-17-18-14(13-4-2-3-5-16(13)21-18)6-7-22(17)19(23)15(12)10-20-11/h2-5,8-10,21H,6-7H2,1H3	JCBVEVKMVDYNPQ-UHFFFAOYSA-N	Cc1cc2cc3-c4c(CCn3c(=O)c2cn1)c1ccccc1[nH]4
NPC118964	1Beta-Hydroxy-2-Oxopomolic Acid	(1R,2R,4aS,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid	CHEMBL461068	10625284	502.33	-3.785	3.315	3.833	6.0	4.0	115.06	1.0	5.0	InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1	VBLIMTVKFVIDFU-PAZRJNPVSA-N	O=C1[C@@H](O)[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C
NPC118968	Sebacic Acid	decanedioic acid	CHEMBL1232164	5192	202.12	-2.0	3.893	1.626	4.0	2.0	74.6	9.0	0.0	InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)	CXMXRPHRNRROMY-UHFFFAOYSA-N	OC(=O)CCCCCCCCC(=O)O
NPC11897	OFSZOCPGPLMCBG-GGZAROHCSA-N	n.a.	n.a.	10349756	698.35	-3.079	0.675	0.99	14.0	9.0	232.13	7.0	7.0	InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18+,19?,20-,21?,22?,23-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1	OFSZOCPGPLMCBG-GGZAROHCSA-N	C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC1CC[C@@]2(CO)[C@@H](CCC3C2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC118971	ZZFQYZCZBBRLTI-IRDDYGQGSA-N	n.a.	n.a.	11303786	388.21	-1.69	-0.29	0.142	8.0	4.0	133.52	7.0	2.0	InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1	ZZFQYZCZBBRLTI-IRDDYGQGSA-N	C[C@H](CC[C@H]1C(=CC(=O)CC1(C)C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC118974	IZFGRAGOVZCUFB-CMDGGOBGSA-N	n.a.	n.a.	638303	268.24	-6.296	4.535	6.364	2.0	0.0	26.3	14.0	0.0	InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8+	IZFGRAGOVZCUFB-CMDGGOBGSA-N	CCCCCC/C=C/CCCCCCCC(=O)OC
NPC118990	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	n.a.	n.a.	164980	190.11	-0.952	-1.888	-3.716	7.0	8.0	145.45	6.0	0.0	InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	C(C(CNC(=N)N)O)[C@@H](C(=O)O)N
NPC119001	Dendocarbin C	(1R,5S,5aS,9aS,9bR)-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,5-diol	CHEMBL448586	10857966	252.17	-3.309	2.457	2.346	3.0	2.0	49.69	0.0	3.0	InChI=1S/C15H24O3/c1-14(2)5-4-6-15(3)11-9(8-18-13(11)17)7-10(16)12(14)15/h7,10-13,16-17H,4-6,8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1	VEMGLTHUTMFAFP-GGAZOKNXSA-N	O[C@@H]1OCC2=C[C@@H]([C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C)O
NPC119010	MFNFQWNYANZKCQ-OFQRWUPVSA-N	n.a.	n.a.	n.a.	298.18	-2.29	1.626	2.029	5.0	2.0	75.99	8.0	1.0	InChI=1S/C16H26O5/c1-11(2)14(21-19)9-10-16(3,18)13-7-5-12(6-8-13)15(17)20-4/h5,13-14,18-19H,1,6-10H2,2-4H3/t13-,14-,16+/m0/s1	MFNFQWNYANZKCQ-OFQRWUPVSA-N	C=C(C)[C@H](CC[C@](C)([C@H]1CC=C(CC1)C(=O)OC)O)OO
NPC119015	OVXLNQAYPUEDSI-RQRZGUFWSA-N	n.a.	n.a.	102004922	343.25	-3.92	2.429	2.065	3.0	2.0	43.7	1.0	7.0	InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17?,18-,19-,20+,21?,22+/m1/s1	OVXLNQAYPUEDSI-RQRZGUFWSA-N	CCN1C[C@]2(C)CCC[C@]34[C@@H]2CC([C@@H]14)C12CCC(C(=C)[C@H]2O)[C@@H](C31)O
NPC119016	IKIOVOXAYFQUKT-JTQLQIEISA-N	n.a.	n.a.	14707240	392.22	-4.456	3.404	3.513	6.0	0.0	78.9	6.0	3.0	InChI=1S/C18H22O4/c1-10-6-5-7-14-15(10)11(2)16-13(8-21-12(3)19)9-22-18(16)17(14)20-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1	IKIOVOXAYFQUKT-JTQLQIEISA-N	C[C@H]1CCCc2c1c(C)c1c(COC(=O)C)coc1c2OC
NPC119036	Bruguierin A	[(1R,3S,5S,8R,9S,10R,13R,14R,17S)-1-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate	CHEMBL504631	11513260	726.65	-7.543	6.663	13.025	4.0	2.0	66.76	22.0	4.0	InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(50)52-42-35-41(49)48(9)39(44(42,4)5)31-34-46(7)40(48)29-28-37-38(30-33-45(37,46)6)47(8,51)32-25-26-36(2)3/h26,37-42,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40+,41-,42+,45-,46-,47+,48+/m1/s1	BCRQTNOYBAWCDF-XRYSTRTLSA-N	CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@H]([C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@](C)(CCC=C(C)C)O)C1(C)C)O
NPC119039	ZZQLYNHTKZCGJL-OAHLLOKOSA-N	n.a.	n.a.	n.a.	246.13	-4.125	2.965	3.271	3.0	0.0	35.53	4.0	2.0	InChI=1S/C15H18O3/c1-4-6-15(7-5-11(2)3)9-13-12(8-14(15)16)17-10-18-13/h4-5,8-9H,1,6-7,10H2,2-3H3/t15-/m1/s1	ZZQLYNHTKZCGJL-OAHLLOKOSA-N	C=CC[C@@]1(CC=C(C)C)C=C2C(=CC1=O)OCO2
NPC119048	DUAXUBMIVRZGCO-UHFFFAOYSA-N	n.a.	n.a.	97883	302.16	-1.521	1.689	1.015	4.0	2.0	74.6	2.0	2.0	InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3	DUAXUBMIVRZGCO-UHFFFAOYSA-N	CCC(C)COC(=O)C(C)C
NPC119049	BTSIZIIPFNVMHF-ONEGZZNKSA-N	n.a.	n.a.	5364920	292.28	-6.205	4.979	7.603	1.0	1.0	20.23	11.0	0.0	InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+	BTSIZIIPFNVMHF-ONEGZZNKSA-N	CC/C=C/CO
NPC11905	YERFHJZYNMRVLO-UHFFFAOYSA-N	n.a.	n.a.	70694	186.16	-4.324	3.657	4.202	2.0	0.0	26.3	9.0	0.0	InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3	YERFHJZYNMRVLO-UHFFFAOYSA-N	CCCCCCOC(=O)CCCC
NPC119056	KYRONYOKKZDLAV-ZEQRLZLVSA-N	n.a.	n.a.	n.a.	512.18	-3.686	3.332	6.069	7.0	4.0	116.45	5.0	5.0	InChI=1S/C31H28O7/c1-16-22(37-3)14-20(32)25(28(16)34)24(19-12-8-5-9-13-19)27-30(36)17(2)29(35)26-21(33)15-23(38-31(26)27)18-10-6-4-7-11-18/h4-14,23-24,32,34-36H,15H2,1-3H3/t23-,24-/m0/s1	KYRONYOKKZDLAV-ZEQRLZLVSA-N	Cc1c(cc(c([C@H](c2ccccc2)c2c(c(C)c(c3C(=O)C[C@@H](c4ccccc4)Oc23)O)O)c1O)O)OC
NPC119060	Threo-(7R,8R)-Guaiacylglycerol-B-Coniferyl Aldehyde Ether	(E)-3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enal	CHEMBL2430311	21582571	374.14	-3.441	1.411	1.083	7.0	3.0	105.45	9.0	2.0	InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+/t19-,20-/m1/s1	LWLOALZBDOVWAE-FMEUAVTJSA-N	COc1cc(ccc1O)[C@H]([C@@H](CO)Oc1ccc(/C=C/C=O)cc1OC)O
NPC119068	(1S,3S)-5-[3-[4-[(1S,3S)-6,8-Dihydroxy-1,3-Dimethyl-1,2,3,4-Tetrahydroisoquinolin-5-Yl]-1-Hydroxy-8-Methoxy-6-Methylnaphthalen-2-Yl]-4-Hydroxy-5-Methoxy-7-Methylnaphthalen-1-Yl]-1,3-Dimethyl-1,2,3,4-Tetrahydroisoquinoline-6,8-Diol	(1S,3S)-5-[3-[4-[(1S,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol	CHEMBL325222	453654	756.34	-4.164	3.514	8.727	10.0	8.0	163.9	5.0	8.0	InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m0/s1	GMLBVLXDRNJFGR-ZJZGAYNASA-N	Cc1cc2c(cc(c3cc(c4cc(C)cc(c4c3O)OC)c3c4C[C@H](C)N[C@@H](C)c4c(cc3O)O)c(c2c(c1)OC)O)c1c2C[C@H](C)N[C@@H](C)c2c(cc1O)O
NPC11908	3Beta,15Alpha-Dihydroxymansumbinol	(3S,5R,8R,9R,10R,13R,14R,15S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol	CHEMBL3114760	76317773	332.27	-4.199	4.36	4.1	2.0	2.0	40.46	0.0	4.0	InChI=1S/C22H36O2/c1-19(2)15-10-13-21(4)16(20(15,3)12-11-17(19)23)8-6-14-7-9-18(24)22(14,21)5/h7,9,14-18,23-24H,6,8,10-13H2,1-5H3/t14-,15+,16-,17+,18+,20+,21-,22+/m1/s1	JFYPLXOOAASGRS-TUUZUYIFSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4C=C[C@@H]([C@@]34C)O)[C@@]2(C)CC[C@@H]1O
NPC119082	PEVWIGNKOSRYCF-GMAOUTJVSA-N	n.a.	n.a.	10795966	960.38	-2.318	0.893	0.687	23.0	9.0	342.65	21.0	5.0	InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-61-41(20)66-43-37(54)35(52)33(50)29(13-46)64-43)10-31(48)60-15-25-19(4)28(9-22(25)18(3)12-45)63-32(49)11-24-21(8-2)42(62-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(14-47)65-44/h7-8,16-19,22-25,28-30,33-38,41-47,50-55H,9-15H2,1-6H3/b20-7+,21-8+/t18-,19+,22-,23-,24-,25+,28-,29+,30+,33+,34+,35-,36-,37+,38+,41-,42-,43-,44-/m0/s1	PEVWIGNKOSRYCF-GMAOUTJVSA-N	C/C=C/1\[C@H](CC(=O)OC[C@@H]2[C@@H](C)[C@H](C[C@H]2[C@@H](C)CO)OC(=O)C[C@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC119090	PCMORTLOPMLEFB-ARJAWSKDSA-N	n.a.	n.a.	1549091	224.07	-2.234	3.294	1.572	5.0	2.0	75.99	4.0	1.0	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3-	PCMORTLOPMLEFB-ARJAWSKDSA-N	COc1cc(/C=C\C(=O)[O-])cc(c1O)OC
NPC119092	NPLTVGMLNDMOQE-LLVKDONJSA-N	n.a.	n.a.	n.a.	288.06	-3.479	1.603	2.062	6.0	4.0	107.22	1.0	3.0	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m1/s1	NPLTVGMLNDMOQE-LLVKDONJSA-N	c1cc(ccc1[C@H]1CC(=O)c2c(cc(c(c2O)O)O)O1)O
NPC119094	Chebulagic Acid	n.a.	CHEMBL525240	442674	954.1	-3.938	0.39	1.058	27.0	14.0	454.16	5.0	8.0	InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1	HGJXAVROWQLCTP-YABCKIEDSA-N	OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O
NPC119107	CIWBSHSKHKDKBQ-DOAHDZERSA-N	n.a.	n.a.	54676536	154.14	-2.887	2.525	2.602	1.0	1.0	20.23	5.0	0.0	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2?,5-/m1/s1	CIWBSHSKHKDKBQ-DOAHDZERSA-N	C(C([C@@H]1C(=C(C(=O)O1)O)O)O)O
NPC11911	HTEAEKZTQDWCBO-VUSFMPOISA-N	n.a.	n.a.	n.a.	259.19	-3.929	4.07	4.213	2.0	1.0	29.1	9.0	0.0	InChI=1S/C17H25NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h13-14,16H,5,9-12,15H2,1-3H3,(H,18,19)/b14-13+/t16-/m0/s1	HTEAEKZTQDWCBO-VUSFMPOISA-N	CC#CC#CCCCC/C=C/C(=NC[C@@H](C)CC)O
NPC119124	KJBUGIMVHXYUQG-WHTVAEPYSA-N	n.a.	n.a.	n.a.	660.35	-3.033	1.891	3.132	11.0	5.0	187.89	5.0	6.0	InChI=1S/C36H52O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)16-31)7-8-23-32(3)17-21(38)26(35(6,29(42)43)24(32)9-10-34(23,33)5)47-28-25(39)20(37)15-22(46-28)27(40)41/h7,15,19-21,23-26,28,37-39H,8-14,16-17H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/t19-,20-,21-,23+,24+,25+,26-,28-,32+,33+,34+,35-,36-/m0/s1	KJBUGIMVHXYUQG-WHTVAEPYSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@](C)([C@@H]5CC[C@@]34C)C(=O)O)O[C@H]3[C@@H]([C@H](C=C(C(=O)O)O3)O)O)O)[C@@H]2C1)C(=O)O
NPC119133	Theobromine	3,7-dimethylpurine-2,6-dione	CHEMBL1114	5429	180.06	-2.504	-0.239	-0.623	6.0	1.0	72.68	0.0	2.0	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)	YAPQBXQYLJRXSA-UHFFFAOYSA-N	Cn1cnc2c1c(O)nc(=O)n2C
NPC119149	QCIILLDRJZPUDI-HSGFTUQLSA-N	n.a.	n.a.	44259428	626.15	-3.597	-0.226	-0.536	17.0	11.0	289.66	6.0	5.0	InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7?,14?,16-,18+,20-,21?,22?,23?,26+,27-/m0/s1	QCIILLDRJZPUDI-HSGFTUQLSA-N	CC1[C@@H]([C@@H](C([C@H](OCC2[C@H](C(C([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2cc(c(c(c2)O)O)O)O)O)O)O)O)O1)O)O)O
NPC119150	HZAGKVVIDYIRRV-OKHKXKQTSA-N	n.a.	n.a.	119078055	1456.65	-2.666	0.916	1.284	32.0	16.0	494.88	21.0	11.0	InChI=1S/C17H27NO6/c1-4-18-15(22)13-11-9-24-17(23-3,14(11)21)12(20)7-5-6-8-16(13,18)10(2)19/h10,12,14,19-21H,4-9H2,1-3H3/b13-11-/t10-,12-,14-,16-,17-/m0/s1	HZAGKVVIDYIRRV-OKHKXKQTSA-N	CCN1C(=O)/C/2=C/3\CO[C@@]([C@H](CCCC[C@@]12[C@H](C)O)O)([C@H]3O)OC
NPC119158	LMAOXCUNCMIBNG-DYZYQPBXSA-N	n.a.	n.a.	n.a.	297.1	-2.079	0.592	0.988	5.0	2.0	79.65	1.0	4.0	InChI=1S/C17H15NO4/c1-22-11-8-9-4-7-18-14-12(9)13(15(11)20)17(16(14)21)5-2-10(19)3-6-17/h2,4-5,7-8,10,19-20H,3,6H2,1H3/t10-,17+/m0/s1	LMAOXCUNCMIBNG-DYZYQPBXSA-N	COc1cc2ccnc3c2c(c1O)[C@]1(C=C[C@@H](CC1)O)C3=O
NPC11917	WDPAWIPMFRGQCE-LIVBEALHSA-N	n.a.	n.a.	n.a.	362.17	-2.459	1.023	2.709	6.0	4.0	115.06	2.0	3.0	InChI=1S/C20H26O6/c1-9(2)10-8-11-12(15(23)13(10)21)20(18(25)26)7-5-6-19(3,4)17(20)16(24)14(11)22/h8-9,14,17,21-23H,5-7H2,1-4H3,(H,25,26)/t14-,17+,20+/m1/s1	WDPAWIPMFRGQCE-LIVBEALHSA-N	CC(C)c1cc2c(c(c1O)O)[C@]1(CCCC(C)(C)[C@@H]1C(=O)[C@@H]2O)C(=O)O
NPC119190	ISHVJVXYPLFKAL-QUCCMNQESA-N	n.a.	n.a.	n.a.	284.21	-6.55	4.681	5.597	1.0	0.0	17.07	1.0	3.0	InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m1/s1	ISHVJVXYPLFKAL-QUCCMNQESA-N	CC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C
NPC119193	OENIQSCAPPGRTD-UHFFFAOYSA-N	n.a.	n.a.	23253845	267.98	-3.836	2.87	2.985	4.0	2.0	57.88	3.0	2.0	InChI=1S/C10H9BrN2O2/c1-15-9-4-7(12-8(9)5-14)6-2-3-10(11)13-6/h2-5,12-13H,1H3	OENIQSCAPPGRTD-UHFFFAOYSA-N	COc1cc(c2ccc(Br)[nH]2)[nH]c1C=O
NPC119203	YAYULTVMGYOHHF-QKCSRTOESA-N	n.a.	n.a.	101324783	222.2	-4.022	3.686	4.02	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-9(2)12-8-15(4,5)14(16)13-10(3)6-7-11(12)13/h9-10,12,14,16H,6-8H2,1-5H3/t10-,12-,14+/m1/s1	YAYULTVMGYOHHF-QKCSRTOESA-N	CC(C)[C@H]1CC(C)(C)[C@H](C2=C1CC[C@H]2C)O
NPC119209	(2S)-6-(Gamma,Gamma-Dimethylallyl)-5,4'-Dihydroxy-3'-Methoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone	(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one	CHEMBL464609	44559077	436.19	-2.772	4.233	6.589	6.0	2.0	85.22	4.0	4.0	InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-20(15-7-9-18(27)21(12-15)30-5)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,20,27,29H,8,13H2,1-5H3/t20-/m0/s1	KCZWDIXZSAGPCD-FQEVSTJZSA-N	COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C
NPC119218	HYSXPHSQRZJJCF-UHFFFAOYSA-N	n.a.	n.a.	54714258	502.0	-4.482	4.334	5.257	5.0	2.0	83.83	3.0	3.0	InChI=1S/C19H12O7/c1-8-3-2-4-12-14(8)17(23)15(19(24)25-12)10-7-11(20)9-5-6-13(21)26-18(9)16(10)22/h2-7,20,22-23H,1H3/p-1	HYSXPHSQRZJJCF-UHFFFAOYSA-N	Cc1cccc2c1c(c(c1cc(c3ccc(=O)oc3c1O)[O-])c(=O)o2)O
NPC11922	MDFQXBNVOAKNAY-IVZWLZJFSA-N	n.a.	n.a.	42626427	152.12	-2.185	1.706	1.618	1.0	1.0	20.23	1.0	2.0	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m0/s1	MDFQXBNVOAKNAY-IVZWLZJFSA-N	CC(C)[C@@]12C[C@H]2C(=C)[C@@H](C1)O
NPC119224	Garcinone E	2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one	CHEMBL454580	10298511	464.22	-2.754	3.251	7.581	6.0	4.0	111.13	6.0	3.0	InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3	WVJYEKGQSBGNRP-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c1O)c(=O)c1c(CC=C(C)C)c(c(c(CC=C(C)C)c1o2)O)O)O)C
NPC119236	JMBINOWGIHWPJI-CGZHXQGNSA-N	n.a.	n.a.	n.a.	756.25	-2.095	-0.187	-0.171	19.0	11.0	304.21	14.0	5.0	InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-/m1/s1	JMBINOWGIHWPJI-CGZHXQGNSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC11924	KIBWCMOCIQTVKZ-SFMMMLIKSA-N	n.a.	n.a.	n.a.	396.27	-4.622	4.489	5.318	3.0	1.0	46.53	1.0	5.0	InChI=1S/C26H36O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,16,20-22,28H,5,8-13,15H2,1-4H3/t20-,21+,22+,23-,24+,25-,26+/m1/s1	KIBWCMOCIQTVKZ-SFMMMLIKSA-N	C[C@@]1(CCC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@@]2(C)[C@H]1Cc1cc(ccc1O2)O)C=O
NPC119245	GQQKAXYTOUDWCI-PYPRTGGISA-N	n.a.	n.a.	101226048	690.38	-3.337	4.077	5.189	9.0	3.0	110.89	6.0	10.0	InChI=1S/C42H50N4O5/c1-6-24-20-45(3)35-18-29-25-9-7-8-10-33(25)43-38(29)30(17-32(24)42(35,21-47)41(49)51-5)36-34(50-4)12-11-26-27-13-14-46-19-23-15-28(22(2)48)40(46)31(16-23)37(27)44-39(26)36/h6-12,23,28,30-32,35,40,43-44,47H,13-21H2,1-5H3/b24-6+/t23-,28-,30-,31+,32+,35+,40+,42+/m1/s1	GQQKAXYTOUDWCI-PYPRTGGISA-N	C/C=C/1\CN(C)[C@H]2Cc3c4ccccc4[nH]c3[C@H](C[C@@H]1[C@]2(CO)C(=O)OC)c1c(ccc2c3CCN4C[C@@H]5C[C@H](C(=O)C)[C@H]4[C@@H](C5)c3[nH]c12)OC
NPC119250	QYITWZRZMMUYMO-ZQSCFIHPSA-N	n.a.	n.a.	n.a.	1422.65	-2.258	-0.608	-1.93	35.0	22.0	565.05	22.0	11.0	InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61-,62+,63-/m1/s1	QYITWZRZMMUYMO-ZQSCFIHPSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@H]4C[C@H]([C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC119254	IWXGYPKMKLAAHY-HOVZCLIHSA-N	n.a.	n.a.	n.a.	1342.6	-2.556	-0.641	-1.315	32.0	18.0	501.2	17.0	11.0	InChI=1S/C61H98O32/c1-22-15-33(67)93-61(22)14-13-59(5)25-7-8-31-57(3,24(25)9-12-60(59,61)6)11-10-32(58(31,4)21-65)88-52-45(79)42(76)38(72)30(87-52)20-82-54-48(35(69)26(66)19-81-54)91-56-50(92-51-44(78)40(74)34(68)23(2)83-51)47(39(73)29(18-64)86-56)89-55-49(43(77)37(71)28(17-63)85-55)90-53-46(80)41(75)36(70)27(16-62)84-53/h22-23,26-32,34-56,62-66,68-80H,7-21H2,1-6H3/t22-,23+,26+,27-,28-,29-,30-,31-,32+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56+,57-,58-,59+,60+,61-/m1/s1	IWXGYPKMKLAAHY-HOVZCLIHSA-N	C[C@@H]1CC(=O)O[C@@]21CC[C@@]1(C)C3=C(CC[C@]21C)[C@@]1(C)CC[C@@H]([C@](C)(CO)[C@@H]1CC3)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O
NPC119267	JZQKTMZYLHNFPL-UHFFFAOYSA-N	n.a.	n.a.	16899	152.12	-2.412	2.434	2.583	1.0	0.0	17.07	6.0	0.0	InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3	JZQKTMZYLHNFPL-UHFFFAOYSA-N	CCCCCC=CC=CC=O
NPC119271	Diethyl Phthalate	diethyl benzene-1,2-dicarboxylate	CHEMBL388558	6781	222.09	-2.513	2.736	2.681	4.0	0.0	52.6	6.0	1.0	InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3	FLKPEMZONWLCSK-UHFFFAOYSA-N	CCOC(=O)c1ccccc1C(=O)OCC
NPC119277	RIHWULAZACSXEV-LBPRGKRZSA-N	n.a.	n.a.	11458355	202.17	-6.093	4.634	5.825	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H22/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m0/s1	RIHWULAZACSXEV-LBPRGKRZSA-N	Cc1ccc2[C@@H](C)CCCC(C)(C)c2c1
NPC119289	LAWYTMOLUTUILN-UQJOBEJESA-N	n.a.	n.a.	n.a.	396.32	-4.485	4.418	4.311	4.0	4.0	80.92	11.0	1.0	InChI=1S/C24H44O4/c1-7-19(25)21(27)16-24(6,28)15-8-10-17(2)12-13-20(26)22-18(3)11-9-14-23(22,4)5/h9,11-12,18-22,25-28H,7-8,10,13-16H2,1-6H3/b17-12+/t18-,19-,20-,21-,22-,24+/m0/s1	LAWYTMOLUTUILN-UQJOBEJESA-N	CC[C@@H]([C@H](C[C@@](C)(CCC/C(=C/C[C@@H]([C@@H]1[C@@H](C)C=CCC1(C)C)O)/C)O)O)O
NPC119300	NVCUAFIUMZCPGV-OOABTWBBSA-N	n.a.	n.a.	52931435	416.15	-4.151	3.296	2.906	8.0	1.0	92.68	6.0	4.0	InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24?,26+,27+,28?,29?,30-,31+,32-,33-/m1/s1	NVCUAFIUMZCPGV-OOABTWBBSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3C(C([C@H](C(CO)O3)O)O)O)O2)OC1
NPC119307	TZJALUIVHRYQQB-UHFFFAOYSA-N	n.a.	n.a.	5471129	676.24	-3.781	2.066	1.587	15.0	8.0	238.2	9.0	5.0	InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3	TZJALUIVHRYQQB-UHFFFAOYSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)OC1C(C(C(C(C)O1)O)O)O)O)OC1C(C(C(C(CO)O1)O)O)O)C
NPC119309	INNVZBQBNNATQV-ASPVKUGASA-N	n.a.	n.a.	101023288	438.28	-2.451	4.774	6.935	4.0	4.0	80.92	15.0	2.0	InChI=1S/C28H38O4/c29-25-17-23(18-26(30)21-25)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-19-27(31)22-28(32)20-24/h1,3-4,6,17-22,29-32H,2,5,7-16H2/b3-1+,6-4+	INNVZBQBNNATQV-ASPVKUGASA-N	C(=C\CCCCCCc1cc(cc(c1)O)O)/C/C=C/CCCCCc1cc(cc(c1)O)O
NPC119328	KQYUGTYAOSWTGY-SNMGCPMDSA-N	n.a.	n.a.	21592244	416.24	-1.902	0.768	0.067	8.0	6.0	139.84	4.0	3.0	InChI=1S/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21-/m1/s1	KQYUGTYAOSWTGY-SNMGCPMDSA-N	C=C1CC[C@@H]([C@@]2(C)CC[C@H]([C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(C)(C)O)O
NPC119333	NKJJMKATLZNGPP-WDMHTFTOSA-N	n.a.	n.a.	n.a.	892.3	-4.82	1.015	1.825	21.0	8.0	309.26	15.0	6.0	InChI=1S/C42H52O21/c1-16(2)7-12-22-25(59-41-31(51)30(50)28(48)26(14-43)60-41)13-23(46)27-29(49)38(35(61-36(22)27)20-8-10-21(54-6)11-9-20)63-42-33(53)39(34(17(3)56-42)57-18(4)44)62-40-32(52)37(58-19(5)45)24(47)15-55-40/h7-11,13,17,24,26,28,30-34,37,39-43,46-48,50-53H,12,14-15H2,1-6H3/t17-,24+,26+,28+,30-,31+,32+,33+,34-,37-,39-,40-,41+,42-/m0/s1	NKJJMKATLZNGPP-WDMHTFTOSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)OC(=O)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC119336	APHZSLWUGSUBKQ-VBTGVMJWSA-N	n.a.	n.a.	21579142	374.12	-1.669	0.212	0.058	10.0	4.0	144.14	7.0	2.0	InChI=1S/C16H22O10/c1-22-8-4-7(15(21)24-3)5-9(23-2)14(8)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3/t10-,11-,12+,13-,16+/m1/s1	APHZSLWUGSUBKQ-VBTGVMJWSA-N	COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)C(=O)OC
NPC119343	YBBFHZOLGNSKEP-SGIHWFKDSA-N	n.a.	n.a.	130770324	186.13	-0.431	0.757	0.816	3.0	2.0	49.69	1.0	3.0	InChI=1S/C10H18O3/c1-9-4-3-7(5-8(9)12)10(2,6-11)13-9/h7-8,11-12H,3-6H2,1-2H3/t7-,8+,9+,10+/m0/s1	YBBFHZOLGNSKEP-SGIHWFKDSA-N	C[C@@]12CC[C@@H](C[C@H]1O)[C@@](C)(CO)O2
NPC119345	KWWHAWFFHDLTEO-LYVLPCRDSA-N	n.a.	n.a.	102121385	492.24	-3.349	1.565	1.483	9.0	2.0	136.43	6.0	4.0	InChI=1S/C26H36O9/c1-11-15-8-16(30)20-25(7)17(31)9-18(33-12(2)27)24(5,6)21(25)19(34-13(3)28)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1	KWWHAWFFHDLTEO-LYVLPCRDSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)[C@H](C[C@@H](C(C)(C)[C@H]4[C@H]([C@@H]([C@]3(C2)C1=O)OC(=O)C)OC(=O)C)OC(=O)C)O)O
NPC119355	30-Hydroxy-Betulin	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol	CHEMBL141717	473110	458.38	-4.409	4.806	5.011	3.0	3.0	60.69	3.0	5.0	InChI=1S/C30H50O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1	XTNACZMKNVUNAA-ROUWMTJPSA-N	C=C(CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]12)CO
NPC119368	Diethylamine	n.a.	n.a.	n.a.	73.09	0.996	-0.035	0.696	1.0	1.0	12.03	2.0	0.0	InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3	HPNMFZURTQLUMO-UHFFFAOYSA-N	CCNCC
NPC119376	UUUXPUGZNDRYSV-MRUHUIDDSA-N	n.a.	n.a.	101690800	370.14	-5.557	3.283	4.249	6.0	0.0	55.38	5.0	5.0	InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21-/m0/s1	UUUXPUGZNDRYSV-MRUHUIDDSA-N	CO[C@@H]1[C@H](Cc2ccc3c(c2)OCO3)[C@@H](Cc2ccc3c(c2)OCO3)CO1
NPC119377	CTLVRIOTFRWXKP-BGTYHANMSA-N	n.a.	n.a.	n.a.	260.21	-4.266	3.379	3.598	1.0	0.0	17.07	3.0	2.0	InChI=1S/C18H28O/c1-13-7-6-8-16-17(13,4)11-9-14(2)18(16,5)12-10-15(3)19/h6-7,14,16H,1,8-12H2,2-5H3/t14-,16-,17+,18+/m1/s1	CTLVRIOTFRWXKP-BGTYHANMSA-N	C=C1C=CC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(=O)C
NPC119381	WTTJVINHCBCLGX-QEFCTBRHSA-N	n.a.	n.a.	5462988	294.26	-4.343	4.6	5.76	2.0	0.0	26.3	15.0	0.0	InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10+	WTTJVINHCBCLGX-QEFCTBRHSA-N	CCCCC/C=C\C/C=C/CCCCCCCC(=O)OC
NPC119386	SLWJVQQNDGLXTK-IGWAAPOJSA-N	n.a.	n.a.	n.a.	470.34	-4.045	4.532	4.852	4.0	2.0	74.6	3.0	5.0	InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19-,20+,21+,22+,23+,24+,27+,28+,29-,30-/m0/s1	SLWJVQQNDGLXTK-IGWAAPOJSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H]([C@@H](C=O)[C@]43C)O)[C@@H]12)C(=O)O
NPC119405	BXEZTCOKOLHMKY-PJUZUSDESA-O	n.a.	n.a.	9897848	448.13	-4.82	2.355	4.042	7.0	1.0	102.43	5.0	4.0	InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1	BXEZTCOKOLHMKY-PJUZUSDESA-O	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4c(cc(cc4O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)[o+]c3c3cc(c(c(c3)OC)O)O)O2)O)O)O)O1)O)O)OC(=O)C=Cc1ccc(cc1)O
NPC119416	12Beta-Hydroxy-Pregna-4,16-Diene-3,20-Dione	(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one	CHEMBL479126	155941	328.2	-3.761	2.15	2.573	3.0	1.0	54.37	1.0	4.0	InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h6,10,15,17-19,24H,4-5,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1	ZTDAXWJYRPVTPO-GGLFOPPFSA-N	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=O)C)C)C
NPC11942	PNXZEOYIDGRIFH-NGLUFDEMSA-N	n.a.	n.a.	101607756	370.24	-3.218	0.341	1.019	6.0	6.0	121.38	0.0	4.0	InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12-,13-,14+,15+,17+,18+,19-,20-/m0/s1	PNXZEOYIDGRIFH-NGLUFDEMSA-N	CC1(C)[C@H](C[C@H]2[C@@](C)([C@@H]3CC[C@H]4[C@H]3[C@](C[C@H]([C@]12O)O)(C[C@@]4(C)O)O)O)O
NPC119432	VNTMXJLNIJFLIF-RQXATKFSSA-N	n.a.	n.a.	12309351	448.1	-3.473	0.132	0.98	11.0	7.0	190.28	4.0	4.0	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21+/m1/s1	VNTMXJLNIJFLIF-RQXATKFSSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC119438	SPCXZDDGSGTVAW-HVTMNAMFSA-N	n.a.	n.a.	15560275	204.19	-5.362	4.74	5.446	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m0/s1	SPCXZDDGSGTVAW-HVTMNAMFSA-N	C[C@H]1CC[C@H]2[C@@H](C3=C(C)CC[C@@H]13)C2(C)C
NPC119441	JVBBENZXDKWSEC-UEUWZSTCSA-N	n.a.	n.a.	11136385	740.22	-3.439	-0.435	-0.78	19.0	11.0	308.12	9.0	6.0	InChI=1S/C33H40O19/c1-11-21(37)25(41)28(44)31(47-11)52-30-27(43)24(40)19(9-35)51-33(30)48-13-4-2-12(3-5-13)15-10-46-17-7-14(6-16(36)20(17)22(15)38)49-32-29(45)26(42)23(39)18(8-34)50-32/h2-7,10-11,18-19,21,23-37,39-45H,8-9H2,1H3/t11-,18+,19+,21-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1	JVBBENZXDKWSEC-UEUWZSTCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccc(cc1)c1coc2cc(cc(c2c1=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O
NPC119443	RWNHLTKFBKYDOJ-VOQUHGCTSA-N	n.a.	n.a.	n.a.	488.35	-3.873	3.97	4.493	5.0	4.0	97.99	2.0	5.0	InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1	RWNHLTKFBKYDOJ-VOQUHGCTSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@H]5CC[C@@]34C)O)O)[C@@H]2C1)C(=O)O
NPC119449	NDRFXTSOOBKFGG-NFXUOIEBSA-N	n.a.	n.a.	102093833	540.27	-4.487	2.602	3.51	8.0	1.0	116.2	7.0	3.0	InChI=1S/C27H43NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/p+1/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1	NDRFXTSOOBKFGG-NFXUOIEBSA-N	C[C@H]1CC[C@]2([C@@H](C)[C@H]3[C@H]([C@@H]([C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O)O2)[NH2+]C1
NPC119459	ZDXOLFVIYJGKKI-STEUGJRLSA-N	n.a.	n.a.	101226042	750.4	-3.349	3.874	5.163	11.0	4.0	140.35	8.0	10.0	InChI=1S/C44H54N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,23-24,29,31-32,35,40,45-46,49-50H,14-22H2,1-6H3/b25-7+/t23-,24+,29+,31+,32-,35-,40-,43+,44-/m0/s1	ZDXOLFVIYJGKKI-STEUGJRLSA-N	C/C=C/1\CN(C)[C@H]2Cc3c4ccccc4[nH]c3[C@H](C[C@@H]1[C@]2(CO)C(=O)OC)c1c(ccc2c3CCN4C[C@@H]5C[C@H]([C@H](C)O)[C@H]4[C@@](C5)(c3[nH]c12)C(=O)OC)OC
NPC119466	QTERLNHMRBRQSX-UHFFFAOYSA-N	n.a.	n.a.	442309	313.17	-3.332	3.047	3.079	4.0	1.0	39.72	3.0	3.0	InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3	QTERLNHMRBRQSX-UHFFFAOYSA-N	COc1ccc2CCNCCc3cc(c(cc3-c2c1)OC)OC
NPC11947	HQWBEAAZOBOEBO-VOTSOKGWSA-N	n.a.	n.a.	5362888	206.17	-4.81	3.972	4.188	1.0	0.0	12.53	2.0	2.0	InChI=1S/C14H22O/c1-11(2)6-7-12-13(3,4)8-5-9-14(12)10-15-14/h6-7,12H,1,5,8-10H2,2-4H3/b7-6+	HQWBEAAZOBOEBO-VOTSOKGWSA-N	C=C(C)/C=C/C1C(C)(C)CCCC21CO2
NPC119472	AZTPTPPLNRTTGQ-UHFFFAOYSA-N	n.a.	n.a.	22978769	192.04	-2.701	1.814	1.781	4.0	2.0	70.67	0.0	2.0	InChI=1S/C10H8O4/c1-5-4-14-8-3-6(11)2-7(12)9(8)10(5)13/h2-4,11-12H,1H3	AZTPTPPLNRTTGQ-UHFFFAOYSA-N	Cc1coc2cc(cc(c2c1=O)O)O
NPC119474	WIEKYGJSRGBBTQ-UHFFFAOYSA-N	n.a.	n.a.	44257470	422.21	-2.388	4.697	7.003	5.0	2.0	68.15	5.0	4.0	InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3	WIEKYGJSRGBBTQ-UHFFFAOYSA-N	CC(=CCc1cc2C3COc4cc(c(CC=C(C)C)c(c4C3Oc2cc1O)OC)O)C
NPC119485	FHKVPQGVMJYBPM-UHFFFAOYSA-N	n.a.	n.a.	5316026	326.15	-5.006	3.005	3.373	4.0	0.0	40.22	1.0	6.0	InChI=1S/C20H22O4/c1-21-14-5-6-20-18(24-20)8-13-4-2-3-12-7-16-17(23-11-22-16)9-15(12)19(13,20)10-14/h5-7,9,13-14,18H,2-4,8,10-11H2,1H3	FHKVPQGVMJYBPM-UHFFFAOYSA-N	COC1C=CC23C(CC4CCCc5cc6c(cc5C24C1)OCO6)O3
NPC119501	YFBQOFTUFLWOHF-ZFPHZQRBSA-N	n.a.	n.a.	n.a.	470.34	-4.585	4.234	4.579	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22+,27-,28+,29+,30+/m0/s1	YFBQOFTUFLWOHF-ZFPHZQRBSA-N	CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)C(=O)O)O
NPC119502	ZIXLDMFVRPABBX-YFKPBYRVSA-N	n.a.	n.a.	6999932	98.07	-0.196	-0.206	0.703	1.0	0.0	17.07	0.0	1.0	InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3/t5-/m0/s1	ZIXLDMFVRPABBX-YFKPBYRVSA-N	C[C@H]1CCCC1=O
NPC119504	VWYANPOOORUCFJ-CFHAFXOMSA-N	n.a.	n.a.	12305177	426.39	-6.547	5.331	7.516	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25+,27+,28-,29-,30+/m0/s1	VWYANPOOORUCFJ-CFHAFXOMSA-N	CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](CC[C@]4(C)C3=CC[C@]21C)O
NPC11952	NJZFDQRQCKAWQT-HKZYLEAXSA-N	n.a.	n.a.	n.a.	358.18	-5.075	3.797	3.747	5.0	1.0	57.15	7.0	3.0	InChI=1S/C21H26O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14+,21-/m1/s1	NJZFDQRQCKAWQT-HKZYLEAXSA-N	C[C@H](Cc1ccc(c(c1)OC)OC)[C@H](C)[C@H](c1ccc2c(c1)OCO2)O
NPC119526	JUFFREMNRZLSLX-CAHLUQPWSA-N	n.a.	n.a.	102179836	140.08	-1.827	1.218	2.166	2.0	0.0	26.3	0.0	1.0	InChI=1S/C8H12O2/c1-5-4-6(2)8(9)10-7(5)3/h4-5,7H,1-3H3/t5-,7+/m0/s1	JUFFREMNRZLSLX-CAHLUQPWSA-N	C[C@H]1C=C(C)C(=O)O[C@@H]1C
NPC119535	DAEFUOXKPZLQMM-JLWJZSOHSA-N	n.a.	n.a.	n.a.	622.48	-5.0	5.054	9.078	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32+,33+,34+,35-,36-/m1/s1	DAEFUOXKPZLQMM-JLWJZSOHSA-N	CCCCCC[C@@H](CCC[C@@H]([C@@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H](CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O)O2)O1)O)O
NPC119537	Kankanoside H1	[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL590468	46228746	812.27	-2.488	-0.13	0.111	20.0	10.0	310.28	16.0	5.0	InChI=1S/C37H48O20/c1-16-26(44)28(46)31(49)36(52-16)57-33-32(56-25(43)10-6-18-3-7-20(40)8-4-18)24(15-51-35-30(48)29(47)27(45)23(14-38)54-35)55-37(34(33)53-17(2)39)50-12-11-19-5-9-21(41)22(42)13-19/h3-10,13,16,23-24,26-38,40-42,44-49H,11-12,14-15H2,1-2H3/b10-6+/t16-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1	YCNBRFJZBICGJG-DOYUWUDZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]([C@@H]1OC(=O)C)OCCc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(cc1)O)O)O)O
NPC119540	BXWPDMXKEZYVBB-NSBGLYBJSA-N	n.a.	n.a.	n.a.	509.3	-4.049	2.124	1.735	9.0	2.0	106.92	8.0	6.0	InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)35-6)27(31,23(26)28)22(21(24)26)36-14(2)29/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+/m1/s1	BXWPDMXKEZYVBB-NSBGLYBJSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)([C@]([C@H]([C@H]23)OC(=O)C)([C@@H]14)O)O)OC)OC)COC
NPC119547	IHPVFYLOGNNZLA-CYBMUJFWSA-N	n.a.	n.a.	n.a.	328.09	-4.611	2.855	2.594	6.0	0.0	63.22	3.0	4.0	InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m1/s1	IHPVFYLOGNNZLA-CYBMUJFWSA-N	COc1ccccc1[C@H]1CC(=O)c2c(cc3c(c2OC)OCO3)O1
NPC119554	IWDPMNNWJRZOQX-UHFFFAOYSA-N	n.a.	n.a.	5315238	160.0	-2.158	0.787	1.409	1.0	0.0	23.06	1.0	1.0	InChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h2-3,5-6H,1,4H2	IWDPMNNWJRZOQX-UHFFFAOYSA-N	C=CC1CC=CS(=O)S1
NPC119555	XNZIMRUZBOZIBC-QTGNGODKSA-N	n.a.	n.a.	n.a.	470.38	-6.234	5.167	6.712	3.0	1.0	46.53	3.0	5.0	InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24-,25+,28-,29-,30-,31+/m1/s1	XNZIMRUZBOZIBC-QTGNGODKSA-N	C=C(C)[C@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]12)C(=O)OC
NPC11956	VQWPROISONEVNZ-GIOJCLGXSA-N	n.a.	CHEMBL3577093	n.a.	432.21	-4.16	1.631	2.412	7.0	2.0	106.2	6.0	3.0	InChI=1S/C24H32O7/c1-14-8-7-9-18-22(4,11-10-17-12-19(27)29-13-17)24(6,28)21(31-16(3)26)20(23(14,18)5)30-15(2)25/h8,10-12,18,20-21,28H,7,9,13H2,1-6H3/b11-10+/t18-,20+,21+,22-,23+,24+/m1/s1	VQWPROISONEVNZ-GIOJCLGXSA-N	CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)/C=C/C1=CC(=O)OC1)C
NPC119562	Garcihombronane I	(E,6R)-6-[(3S,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid	CHEMBL470246	44559183	472.36	-3.922	4.058	5.817	4.0	3.0	77.76	5.0	4.0	InChI=1S/C30H48O4/c1-19(25(32)33)9-8-10-20(2)27(5)17-18-28(6)22(27)13-16-30(34)23(28)12-11-21-26(3,4)24(31)14-15-29(21,30)7/h9,13,20-21,23-24,31,34H,8,10-12,14-18H2,1-7H3,(H,32,33)/b19-9+/t20-,21+,23+,24+,27+,28-,29+,30-/m1/s1	GBEVCPIJOYQRAL-HEGPDJCKSA-N	C/C(=C\CC[C@H]([C@]1(C)CC[C@@]2(C1=CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C)/C(=O)O
NPC119564	SWEMDFMQXLKKFA-CARMDJQYSA-N	n.a.	n.a.	11021310	250.16	-3.724	1.035	1.15	3.0	2.0	57.53	0.0	3.0	InChI=1S/C15H22O3/c1-8-10(16)5-9-6-15(18)7-13(2,3)12(17)11(15)14(8,9)4/h5,8,11-12,17-18H,6-7H2,1-4H3/t8-,11-,12+,14+,15+/m0/s1	SWEMDFMQXLKKFA-CARMDJQYSA-N	C[C@H]1C(=O)C=C2C[C@]3(CC(C)(C)[C@@H]([C@H]3[C@]12C)O)O
NPC119575	NHMDCMLCZRILTI-UHFFFAOYSA-N	n.a.	n.a.	10236014	148.09	-2.86	2.791	2.95	1.0	0.0	17.07	1.0	1.0	InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3	NHMDCMLCZRILTI-UHFFFAOYSA-N	Cc1ccc(C)c(C=O)c1C
NPC119578	YLMBQJRKOKVUCP-LQVOLHEWSA-N	n.a.	n.a.	n.a.	1120.6	-2.918	2.514	2.096	23.0	13.0	363.13	18.0	8.0	InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-71-47-43(67)37(61)29(21-57)72-47)26-12-17-54(8)35(26)27(59)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)58)77-48-44(68)40(64)36(60)28(20-56)73-48/h11,26-50,56-57,59-69H,10,12-23H2,1-9H3/t26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39+,40-,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,52-,53-,54+,55+/m1/s1	YLMBQJRKOKVUCP-LQVOLHEWSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@]3(C)CC[C@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](COC(=O)C)O1)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](CO[C@@H]2[C@H]([C@H]([C@@H](CO)O2)O)O)O1)O)O)O)C
NPC119579	Aristolactam Aii	n.a.	CHEMBL390368	148657	265.07	-6.447	2.992	3.848	4.0	2.0	58.56	1.0	4.0	InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19)	ZEKAIRFOYPDZNC-UHFFFAOYSA-N	COc1c(cc2c3c(cc4ccccc4c13)N=C2O)O
NPC119589	CVWDBIOBFVCYRC-IPMKNSEASA-N	n.a.	CHEMBL192424	11187889	372.08	-5.116	1.927	2.281	8.0	3.0	118.59	2.0	5.0	InChI=1S/C19H16O8/c1-24-10-4-2-3-8-14(22)12-9(21)5-11-13(16(12)27-15(8)10)17-18(26-11)19(23,6-20)7-25-17/h2-5,17-18,20-21,23H,6-7H2,1H3/t17-,18+,19+/m0/s1	CVWDBIOBFVCYRC-IPMKNSEASA-N	OC[C@@]1(O)CO[C@@H]2[C@H]1Oc1c2c2oc3c(OC)cccc3c(=O)c2c(c1)O
NPC119592	Huzhangoside D	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL1171451	49799270	1352.66	-3.076	0.943	1.485	30.0	17.0	471.74	16.0	11.0	InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1	PLQZZVHULIUSEV-FXDKWXKUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)O
NPC11961	RKXBXYXVNGUVCT-SNAWJCMRSA-N	n.a.	n.a.	13834124	280.15	-4.644	3.617	3.82	2.0	1.0	29.46	5.0	2.0	InChI=1S/C19H20O2/c1-4-5-15-8-11-19(21-3)18(13-15)14(2)12-16-6-9-17(20)10-7-16/h4-11,13,20H,2,12H2,1,3H3/b5-4+	RKXBXYXVNGUVCT-SNAWJCMRSA-N	C/C=C/c1ccc(c(c1)C(=C)Cc1ccc(cc1)O)OC
NPC119620	FOWPKLFOIDTRMY-YXPGJMBHSA-N	n.a.	n.a.	5316820	314.08	-2.334	2.862	2.847	6.0	4.0	107.22	5.0	2.0	InChI=1S/C17H14O6/c18-13-7-12(8-14(19)10-13)5-6-23-17(22)4-2-11-1-3-15(20)16(21)9-11/h1-10,18-21H/b4-2+,6-5-	FOWPKLFOIDTRMY-YXPGJMBHSA-N	c1cc(c(cc1/C=C/C(=O)O/C=C\c1cc(cc(c1)O)O)O)O
NPC119621	QJXNUAMCHIIBHU-GVUJHPQVSA-N	n.a.	n.a.	n.a.	266.15	-2.816	2.671	3.144	4.0	3.0	73.83	3.0	2.0	InChI=1S/C15H22O4/c1-8(2)10-5-6-15(4,18)12(10)7-11-9(3)13(16)19-14(11)17/h10,12-13,16,18H,1,5-7H2,2-4H3/t10-,12+,13+,15-/m1/s1	QJXNUAMCHIIBHU-GVUJHPQVSA-N	C=C(C)[C@H]1CC[C@](C)([C@H]1CC1=C(C)[C@@H](O)OC1=O)O
NPC119628	Primulanin	n.a.	CHEMBL218412	44419565	898.49	-4.343	2.106	1.29	17.0	9.0	263.75	8.0	9.0	InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+/m1/s1	JFAKXPCWZPQXLP-KASLOCEDSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]45[C@@H]6C[C@](C)(CC[C@]6(CO5)[C@@H](C[C@@]34C)O)C=O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
NPC119631	Benzyl Cinnamate	benzyl (E)-3-phenylprop-2-enoate	CHEMBL361197	5273469	238.1	-4.479	4.587	3.616	2.0	0.0	26.3	5.0	2.0	InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+	NGHOLYJTSCBCGC-VAWYXSNFSA-N	O=C(/C=C/c1ccccc1)OCc1ccccc1
NPC119640	(2''r,3''r)-Epoxyangeloyldecursinol	[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate	CHEMBL481656	11462054	344.13	-4.152	2.97	3.917	6.0	0.0	78.27	3.0	4.0	InChI=1S/C19H20O6/c1-10-19(4,24-10)17(21)23-15-8-12-7-11-5-6-16(20)22-13(11)9-14(12)25-18(15,2)3/h5-7,9-10,15H,8H2,1-4H3/t10-,15+,19-/m1/s1	VYFAOJIJWKADAF-RSXSOOJNSA-N	C[C@@H]1[C@](C)(C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)O1
NPC119649	Ancistrolikokine C	(1R,3R)-5-(5-hydroxy-4-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-6-ol	CHEMBL487391	10024375	407.21	-5.449	3.781	5.542	5.0	2.0	62.16	3.0	4.0	InChI=1S/C25H29NO4/c1-13-9-17-16(7-8-21(29-5)25(17)19(27)10-13)24-18-11-14(2)26(4)15(3)23(18)22(30-6)12-20(24)28/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15-/m1/s1	TYMIXIDLUMXISB-HUUCEWRRSA-N	Cc1cc2c(ccc(c2c(c1)O)OC)c1c2C[C@@H](C)N(C)[C@H](C)c2c(cc1O)OC
NPC11965	FRCCTBPYYAMKIB-PVVPWINYSA-N	n.a.	n.a.	44259028	662.18	-4.933	1.669	1.769	16.0	6.0	241.11	9.0	5.0	InChI=1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11?,12?,21-,22-,24?,25-,27?,29-,30-,31-/m0/s1	FRCCTBPYYAMKIB-PVVPWINYSA-N	CC1[C@@H](C([C@@H]([C@@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@H]1[C@H](C([C@H](C(C)O1)O)OC(=O)C)OC(=O)C)O)O)O)O
NPC119655	UZBWCKBPXRODJT-UFDOCAHHSA-N	n.a.	CHEMBL3314941	n.a.	325.24	-4.468	4.566	4.815	2.0	1.0	29.1	11.0	0.0	InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)/b7-6-,11-10-,13-12+,17-16+,19-18+	UZBWCKBPXRODJT-UFDOCAHHSA-N	CCC/C=C\C#C/C=C\C=C\CC/C=C/C=C/C(=NCC(C)C)O
NPC119660	4,2'-Dihydroxy-4',5',6'-Trimethoxychalcone	(E)-3-(4-hydroxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one	CHEMBL2208192	5357334	330.11	-3.304	2.873	2.858	6.0	2.0	85.22	6.0	2.0	InChI=1S/C18H18O6/c1-22-15-10-14(21)16(18(24-3)17(15)23-2)13(20)9-6-11-4-7-12(19)8-5-11/h4-10,19,21H,1-3H3/b9-6+	MZHFFPDKHDLFKQ-RMKNXTFCSA-N	COc1c(C(=O)/C=C/c2ccc(cc2)O)c(O)cc(c1OC)OC
NPC119663	2'-Hydroxy-2,3,4',6',Tetramethoxychalcone	(E)-3-(2,3-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one	CHEMBL1254091	10337542	344.13	-5.232	3.267	3.319	6.0	1.0	74.22	7.0	2.0	InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+	LYUYMCWIWGASRX-CMDGGOBGSA-N	COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cccc(c1OC)OC
NPC119667	LIKRVSRGVHKMEC-YXTUUYNDSA-N	n.a.	n.a.	n.a.	782.45	-3.682	2.122	2.848	14.0	8.0	225.06	6.0	7.0	InChI=1S/C41H66O14/c1-18(19(2)42)24-16-41(36(50)53-24)14-13-39(7)21(32(41)49)9-10-26-38(6)15-22(43)33(37(4,5)25(38)11-12-40(26,39)8)55-35-31(28(46)23(44)17-51-35)54-34-30(48)29(47)27(45)20(3)52-34/h9,18-20,22-35,42-49H,10-17H2,1-8H3/t18-,19+,20-,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,38-,39+,40+,41+/m0/s1	LIKRVSRGVHKMEC-YXTUUYNDSA-N	C[C@@H]([C@@H](C)O)[C@H]1C[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)[C@@H]2O)C(=O)O1
NPC119669	6,7-Dimethoxy-2-Methyl-3,4-Dihydroisoquinolin-1-One	6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one	CHEMBL504722	303906	221.11	-1.351	1.301	0.995	4.0	0.0	38.77	2.0	2.0	InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3	BDIZBBGNYDRCCA-UHFFFAOYSA-N	COc1cc2c(cc1OC)CCN(C2=O)C
NPC119681	ZRBGFWOXAQPDTH-FQEVSTJZSA-N	n.a.	n.a.	n.a.	353.13	-4.834	3.361	2.949	6.0	1.0	60.39	2.0	5.0	InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9,20,22H,5-6,10H2,1-2H3/t20-/m0/s1	ZRBGFWOXAQPDTH-FQEVSTJZSA-N	COc1ccc2C=C3c4cc5c(cc4CCN3[C@H](c2c1OC)O)OCO5
NPC1197	CSIBMGLPBAXXSG-IYIYZYDNSA-N	n.a.	n.a.	n.a.	360.16	-3.624	2.584	2.328	6.0	0.0	71.06	4.0	3.0	InChI=1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h8-9,14-17H,1,5,7H2,2-4,6H3/b11-8-/t14-,15+,16-,17-,20+/m0/s1	CSIBMGLPBAXXSG-IYIYZYDNSA-N	C=C(C)C(=O)O[C@H]1C/C(=C\[C@@]2(C=C(C)[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)OC)/C
NPC119722	Jerantinine A	n.a.	CHEMBL497669	25112179	382.19	-3.031	1.966	1.902	6.0	1.0	71.36	4.0	5.0	InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1	QRYQVCQRVMGDEO-FKBYEOEOSA-N	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(c(c3)OC)O
NPC119724	YLRNDYZYIUVEDH-UHFFFAOYSA-N	n.a.	n.a.	3084009	946.55	-3.563	2.348	2.361	18.0	12.0	298.14	13.0	7.0	InChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)21-14/h2-6,17-18H,1H3	YLRNDYZYIUVEDH-UHFFFAOYSA-N	COc1ccc2c3c(c4ccc(cc4o3)O)c(=O)oc2c1O
NPC119725	CTWSWRSNFKNYMF-WUZNFDRSSA-N	n.a.	n.a.	n.a.	404.2	-6.578	4.767	6.349	4.0	1.0	55.76	7.0	3.0	InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+/t26-/m1/s1	CTWSWRSNFKNYMF-WUZNFDRSSA-N	CC(=CCC[C@]1(C)C=Cc2c(cc(c(C(=O)/C=C/c3ccccc3)c2O1)O)OC)C
NPC119734	GZRHZZSARAUGHK-VIJNKSRKSA-N	n.a.	n.a.	11995069	262.19	-4.033	3.709	4.994	2.0	1.0	37.3	2.0	2.0	InChI=1S/C17H26O2/c1-12-6-8-14-16(2,3)10-5-11-17(14,4)13(12)7-9-15(18)19/h7,9,13-14H,1,5-6,8,10-11H2,2-4H3,(H,18,19)/b9-7+/t13-,14-,17+/m0/s1	GZRHZZSARAUGHK-VIJNKSRKSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(=O)O
NPC11974	Ajugaciliatin G	n.a.	CHEMBL1813857	53465643	466.22	-3.13	1.907	2.05	9.0	3.0	135.66	7.0	4.0	InChI=1S/C24H34O9/c1-13-7-19(32-15(3)27)24(12-31-14(2)26)21-17(5-6-23(24,29)11-25)33-18(9-22(13,21)4)16-8-20(28)30-10-16/h8,13,17-19,21,25,29H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1	ROPQJIBJNYFSAT-ILXDFJSXSA-N	C[C@@H]1C[C@@H]([C@]2(COC(=O)C)[C@@H]3[C@@H](CC[C@@]2(CO)O)O[C@H](C[C@@]13C)C1=CC(=O)OC1)OC(=O)C
NPC119743	GUPQNHIGLNUBOG-XWZLEBTESA-N	n.a.	n.a.	101936049	452.33	-5.641	5.074	6.453	3.0	1.0	54.37	3.0	5.0	InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21+,22-,23-,24+,27+,28+,29-,30-/m0/s1	GUPQNHIGLNUBOG-XWZLEBTESA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C=C(C=O)[C@]43C)[C@@H]12)C(=O)O
NPC119753	XQHSNLWCJZCSBW-ANWDPNSXSA-N	n.a.	n.a.	n.a.	338.25	-3.47	2.145	2.591	4.0	3.0	77.76	6.0	2.0	InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(2)6-8-16-19(15,3)11-9-17(22)20(16,4)18(23)24/h13,15-17,21-22H,2,5-12H2,1,3-4H3,(H,23,24)/t13-,15-,16+,17+,19+,20+/m0/s1	XQHSNLWCJZCSBW-ANWDPNSXSA-N	C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)O)CCO
NPC119767	(4,5-Dihydroxy-9,10-Dioxoanthracen-2-Yl)Methyl 4-Hydroxybenzoate	(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-hydroxybenzoate	CHEMBL3104873	73058259	390.07	-5.056	2.76	4.6	7.0	3.0	121.13	4.0	4.0	InChI=1S/C22H14O7/c23-13-6-4-12(5-7-13)22(28)29-10-11-8-15-19(17(25)9-11)21(27)18-14(20(15)26)2-1-3-16(18)24/h1-9,23-25H,10H2	JNAZKJLAUIOKDJ-UHFFFAOYSA-N	c1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)COC(=O)c1ccc(cc1)O)C2=O
NPC11977	VBGBQNWVGHQTSW-HNVQZHRISA-N	n.a.	n.a.	n.a.	640.3	-4.829	3.856	5.539	8.0	0.0	113.04	10.0	5.0	InChI=1S/C39H44O8/c1-22-18-30-31(38(30,6)7)20-33(46-37(44)28-16-12-9-13-17-28)24(3)35(45-25(4)40)34-29(19-32(42)27-14-10-8-11-15-27)23(2)21-39(34,36(22)43)47-26(5)41/h8-18,23,29-31,33-35H,3,19-21H2,1-2,4-7H3/b22-18+/t23-,29-,30-,31-,33+,34+,35-,39+/m0/s1	VBGBQNWVGHQTSW-HNVQZHRISA-N	C/C/1=C\[C@H]2[C@H](C[C@H](C(=C)[C@@H]([C@H]3[C@@H](CC(=O)c4ccccc4)[C@@H](C)C[C@@]3(C1=O)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)C2(C)C
NPC119773	Methyl (1S,4As,7R,7As)-1-[(2S,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-4'-[(R)-Hydroxy-(4-Hydroxyphenyl)Methyl]-5'-Oxospiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate	methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate	CHEMBL1077224	46881625	590.16	-2.854	0.028	0.616	14.0	5.0	207.74	9.0	5.0	InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20-,21-,22+,23-,26+,27+,28-/m1/s1	BDUPWFOFVQZENO-HRCCQKLCSA-N	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](c1ccc(cc1)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O
NPC119775	XZJFDPWKIXOQLU-YGYABACQSA-N	n.a.	n.a.	n.a.	576.15	-4.859	0.834	1.57	14.0	4.0	204.58	10.0	4.0	InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20-,21+,23-,25+,26+,27+/m0/s1	XZJFDPWKIXOQLU-YGYABACQSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2ccc3C(=O)C[C@@H](c4ccc(c(c4)O)O)Oc3c2O)O1)OC(=O)C)O)OC(=O)C
NPC119786	VNVJCGBSMPWVIT-UHFFFAOYSA-N	n.a.	n.a.	324098	247.86	-3.491	2.418	2.386	2.0	1.0	39.58	0.0	1.0	InChI=1S/C5H2Br2N2/c6-4-1-3(2-8)9-5(4)7/h1,9H	VNVJCGBSMPWVIT-UHFFFAOYSA-N	c1c(C#N)[nH]c(c1Br)Br
NPC119803	IGDRXLIXNAWBBF-JRLIYKMQSA-N	n.a.	n.a.	21573746	535.31	-3.455	1.3	2.581	9.0	5.0	139.92	2.0	7.0	InChI=1S/C29H45NO8/c1-14-5-8-20-26(4,34)22-16(13-30(20)12-14)17-11-27-19(28(17,35)24(33)23(22)32)7-6-18-25(27,3)10-9-21(37-15(2)31)29(18,36)38-27/h14,16-24,32-36H,5-13H2,1-4H3/p+1/t14-,16-,17-,18-,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-/m0/s1	IGDRXLIXNAWBBF-JRLIYKMQSA-N	C[C@H]1CC[C@H]2[C@](C)([C@@H]3[C@@H](C[NH+]2C1)[C@@H]1C[C@@]24[C@@H](CC[C@H]5[C@]2(C)CC[C@@H]([C@@]5(O)O4)OC(=O)C)[C@@]1([C@H]([C@@H]3O)O)O)O
NPC119806	YECXHLPYMXGEBI-ZNQVSPAOSA-N	n.a.	n.a.	16061189	582.41	-5.123	4.326	5.231	3.0	1.0	54.37	10.0	2.0	InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1	YECXHLPYMXGEBI-ZNQVSPAOSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O
NPC119807	ZRVCKPDUOGAPSZ-UHFFFAOYSA-N	n.a.	n.a.	519592	300.25	-6.994	4.857	7.137	2.0	0.0	26.3	14.0	0.0	InChI=1S/C17H36O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-20(2,3)4/h5-16H2,1-4H3	ZRVCKPDUOGAPSZ-UHFFFAOYSA-N	CCCCCCCCCCCCCC(=O)O[Si](C)(C)C
NPC119817	YOOPHLDCWPOWDX-QCICJENWSA-N	n.a.	n.a.	70680285	356.1	-0.111	-2.727	-2.778	12.0	8.0	206.6	4.0	2.0	InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3+,4+,5+,6+,7-,8-,9+,11-,12-/m1/s1	YOOPHLDCWPOWDX-QCICJENWSA-N	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
NPC119818	(3R)-6,7-Dimethoxy-3-[(5R)-4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-3H-2-Benzofuran-1-One	(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one	CHEMBL1403892	31411	413.15	-3.822	2.557	1.937	8.0	0.0	75.69	4.0	5.0	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1	AKNNEGZIBPJZJG-QZTJIDSGSA-N	CN1CCc2cc3c(c(c2[C@@H]1[C@H]1c2ccc(c(c2C(=O)O1)OC)OC)OC)OCO3
NPC119823	KGSZHKRKHXOAMG-UHFFFAOYSA-N	n.a.	n.a.	3662	536.39	-4.784	6.264	8.908	4.0	0.0	68.28	11.0	2.0	InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3	KGSZHKRKHXOAMG-UHFFFAOYSA-N	CC(=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=C(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C2=O)O)C
NPC119829	NSOPGAYUGBZWHL-NWUVBWGCSA-N	n.a.	n.a.	5317748	612.48	-3.498	6.03	8.919	5.0	1.0	72.83	32.0	0.0	InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+	NSOPGAYUGBZWHL-NWUVBWGCSA-N	CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)O
NPC119831	ZQBVOZVNQXZYOU-OCGSJHLWSA-N	n.a.	n.a.	n.a.	772.42	-3.079	2.169	1.101	15.0	9.0	237.45	6.0	8.0	InChI=1S/C39H64O15/c1-16-7-8-39(49-15-16)17(2)28-24(54-39)10-21-19-6-5-18-9-23(22(42)12-37(18,3)20(19)11-27(43)38(21,28)4)50-36-34(32(47)30(45)26(14-41)52-36)53-35-33(48)31(46)29(44)25(13-40)51-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21+,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-/m1/s1	ZQBVOZVNQXZYOU-OCGSJHLWSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5CC[C@@H]6C[C@H]([C@H](C[C@]6(C)[C@H]5C[C@H]([C@]34C)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)OC1
NPC119836	PXIJNOBGBVEBHU-MTBPCUBESA-N	n.a.	n.a.	n.a.	263.19	-2.015	1.877	2.088	3.0	2.0	43.7	0.0	4.0	InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-15,18-19H,2-3,5-9H2,1H3/p+1/t10-,11-,13+,14+,15+,16+/m0/s1	PXIJNOBGBVEBHU-MTBPCUBESA-N	C[C@H]1C[C@@]23C4=CCC[NH+]3CCC[C@@H]2[C@@H](C[C@@H]4[C@@H]1O)O
NPC119843	RNDFUOKDULDZPR-RFHHWMCGSA-N	n.a.	n.a.	6428453	204.19	-5.243	4.297	4.917	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14?/m0/s1	RNDFUOKDULDZPR-RFHHWMCGSA-N	CC(C)[C@@H]1CC[C@H](C)C2CCC(=C)C=C12
NPC119854	GDDKEQYOQBELQH-XVIBSFPHSA-N	n.a.	n.a.	10558416	1378.68	-3.233	1.936	2.403	30.0	15.0	457.58	17.0	11.0	InChI=1S/C66H106O30/c1-26-38(71)52(94-55-45(78)39(72)31(69)23-84-55)49(82)58(87-26)95-53-40(73)32(70)24-85-59(53)92-37-14-15-63(8)35(62(37,6)7)13-16-65(10)36(63)12-11-29-30-21-61(4,5)17-19-66(30,20-18-64(29,65)9)60(83)96-57-46(79)42(75)41(74)34(91-57)25-86-54-47(80)44(77)51(33(22-67)90-54)93-56-48(81)43(76)50(27(2)88-56)89-28(3)68/h11,26-27,30-59,67,69-82H,12-25H2,1-10H3/t26-,27-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39+,40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54+,55-,56-,57-,58-,59-,63-,64+,65+,66-/m0/s1	GDDKEQYOQBELQH-XVIBSFPHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)OC(=O)C)O)O)O)O)O2)O)O)O)C1(C)C)O)O)O)O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O
NPC119855	[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-16-Yl] Acetate	[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate	CHEMBL374839	9802865	432.25	-4.129	3.349	3.735	6.0	3.0	100.13	3.0	5.0	InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1	IWCNCUVTGOMGKG-YOVVEKLRSA-N	CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1)O)O
NPC11986	UTOUNUZARCNPNR-AGFYPYCWSA-N	n.a.	n.a.	101615552	262.12	-2.745	0.624	1.508	4.0	1.0	66.9	2.0	3.0	InChI=1S/C15H18O4/c1-8(13(17)18)10-6-12-15(19-12)5-4-11(16)9(2)14(15,3)7-10/h4-5,9-10,12H,1,6-7H2,2-3H3,(H,17,18)/t9-,10+,12+,14+,15+/m0/s1	UTOUNUZARCNPNR-AGFYPYCWSA-N	C=C([C@@H]1C[C@@H]2[C@@]3(C=CC(=O)[C@H](C)[C@@]3(C)C1)O2)C(=O)O
NPC119860	4-[3-(4-Hydroxyphenyl)Propyl]Benzene-1,3-Diol	4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol	CHEMBL453448	10900865	244.11	-2.642	3.211	3.019	3.0	3.0	60.69	4.0	2.0	InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2	OKSKNGMIUSMMMM-UHFFFAOYSA-N	C(Cc1ccc(cc1)O)Cc1ccc(cc1O)O
NPC119866	DHTPVCYNNWQRMN-LHRGPQAGSA-O	n.a.	n.a.	15922818	611.14	-3.635	1.27	1.936	14.0	7.0	230.91	8.0	5.0	InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1	DHTPVCYNNWQRMN-LHRGPQAGSA-O	c1cc(ccc1C=CC(=[O+]C[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc3-c(cc(cc3=O)O)oc2c2cc(c(c(c2)O)O)O)O1)O)O)O)O)O
NPC119871	IYGMLBRNOYTRCU-PNOAEBLFSA-N	n.a.	n.a.	n.a.	430.24	-4.108	4.062	4.059	6.0	0.0	78.9	6.0	3.0	InChI=1S/C25H34O6/c1-15(2)12-20(26)30-11-9-19-24(6)10-8-18(23(4,5)29-7)17(14-24)21(27)25(19)13-16(3)31-22(25)28/h9,11-13,17-19H,8,10,14H2,1-7H3/b11-9+/t17-,18-,19+,24+,25+/m0/s1	IYGMLBRNOYTRCU-PNOAEBLFSA-N	CC(=CC(=O)O/C=C/[C@@H]1[C@]2(C)CC[C@@H]([C@H](C2)C(=O)[C@]21C=C(C)OC2=O)C(C)(C)OC)C
NPC119880	GVHROXNZSLWMJQ-AXEVETQCSA-N	n.a.	n.a.	101268503	320.24	-2.7	1.541	2.954	3.0	0.0	51.21	1.0	1.0	InChI=1S/C35H44O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14-15,20,22-23,25-29,40H,3,13H2,1-2,4-10H3/t20-,22-,23-,25-,26-,27-,28-,29+,33-,34-,35+/m0/s1	GVHROXNZSLWMJQ-AXEVETQCSA-N	CC(C)C(=O)O[C@H]1[C@@H](C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)C(=O)[C@@H]3C(=C)[C@]4([C@@H](C(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@H]3O)OC(=O)C)O[C@@H]12)OC(=O)C
NPC119900	VMBNWSNNKXQGBU-KTBSYUCQSA-N	n.a.	n.a.	21631104	526.17	-3.25	-0.281	0.508	13.0	6.0	193.83	8.0	8.0	InChI=1S/C24H30O13/c1-21-8-23(31)14-6-24(21,35-19-17(29)16(28)15(27)13(7-25)34-19)22(14,20(36-21)37-23)9-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1	VMBNWSNNKXQGBU-KTBSYUCQSA-N	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@]4(COC(=O)c1ccc(c(c1)OC)O)[C@H](O2)O3)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC119910	4-Acetyl-4-Demethyl-Podophyllotoxin	[4-[(5R,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate	CHEMBL1778157	53359026	442.13	-3.899	1.605	1.393	9.0	1.0	109.75	5.0	5.0	InChI=1S/C23H22O9/c1-10(24)32-22-17(27-2)4-11(5-18(22)28-3)19-12-6-15-16(31-9-30-15)7-13(12)21(25)14-8-29-23(26)20(14)19/h4-7,14,19-21,25H,8-9H2,1-3H3/t14-,19+,20-,21-/m0/s1	FPGSRCHTAOFUND-MGNXDGSBSA-N	COc1cc(cc(c1OC(=O)C)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
NPC119914	Dibromo(Chloro)Methane	dibromo(chloro)methane	CHEMBL157093	31296	205.81	-1.93	1.371	2.014	0.0	0.0	0.0	0.0	0.0	InChI=1S/CHBr2Cl/c2-1(3)4/h1H	GATVIKZLVQHOMN-UHFFFAOYSA-N	C(Br)(Br)Cl
NPC119925	IRLXZFCUAWIZQW-UHFFFAOYSA-N	n.a.	n.a.	n.a.	328.05	-3.94	1.925	3.003	10.0	2.0	147.97	8.0	1.0	InChI=1S/C11H12N4O6S/c1-22-5-4-9(11(16)17)13-12-8-3-2-7(14(18)19)6-10(8)15(20)21/h2-3,6,12H,4-5H2,1H3,(H,16,17)	IRLXZFCUAWIZQW-UHFFFAOYSA-N	CSCCC(=NNc1ccc(cc1N(=O)=O)N(=O)=O)C(=O)O
NPC119928	FIHJKUPKCHIPAT-OQYNCAMDSA-N	n.a.	n.a.	53486426	384.18	-3.916	2.094	2.925	8.0	1.0	100.52	5.0	5.0	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16?,17-,18?,19-/m1/s1	FIHJKUPKCHIPAT-OQYNCAMDSA-N	C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)CCC(=O)O)O[C@H]3[C@]42[C@H]1CCC(C)(O3)OO4
NPC119929	6-Methoxysorigenin	8,9-dihydroxy-6-methoxy-3H-benzo[f][2]benzofuran-1-one	CHEMBL455630	12442904	246.05	-3.236	2.667	3.243	5.0	3.0	83.06	1.0	3.0	InChI=1S/C13H10O5/c1-17-8-3-6-2-7-5-18-13(16)11(7)12(15)10(6)9(14)4-8/h2-4,14-15H,5H2,1H3	HOHPIALGJUPOAZ-UHFFFAOYSA-N	COc1cc(O)c2c(c1)cc1c(c2O)C(=O)OC1
NPC119939	KXYAVSFOJVUIHT-UHFFFAOYSA-N	n.a.	n.a.	13230	154.08	-4.875	3.744	4.037	0.0	0.0	0.0	1.0	2.0	InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2	KXYAVSFOJVUIHT-UHFFFAOYSA-N	C=Cc1ccc2ccccc2c1
NPC119942	KJXKKLULKXRYNU-SBNRGTIZSA-N	n.a.	n.a.	5362950	414.27	-5.13	5.236	6.653	3.0	0.0	27.9	10.0	4.0	InChI=1S/C28H34N2O/c1-21(2)12-10-13-22(3)14-11-19-25(28-27(31-28)24-17-8-5-9-18-24)29-30-20-26(30)23-15-6-4-7-16-23/h4-9,12,14-18,26-28H,10-11,13,19-20H2,1-3H3/b22-14+,29-25?	KJXKKLULKXRYNU-SBNRGTIZSA-N	CC(=CCC/C(=C/CCC(=NN1CC1c1ccccc1)C1C(c2ccccc2)O1)/C)C
NPC119949	Elemicin	4-methoxy-6-prop-2-enyl-1,3-benzodioxole	CHEMBL481044	4276	192.08	-3.247	2.743	2.665	3.0	0.0	27.69	3.0	2.0	InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3	BNWJOHGLIBDBOB-UHFFFAOYSA-N	C=CCc1cc(c2c(c1)OCO2)OC
NPC119952	ZJWIIMLSNZOCBP-BTTVDUMLSA-N	n.a.	n.a.	165558	464.1	-2.955	0.086	0.026	12.0	8.0	214.66	4.0	4.0	InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1	ZJWIIMLSNZOCBP-BTTVDUMLSA-N	c1c(cc(c(c1O)[O-])O)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O.Cl
NPC119959	QDQSOVCXTNDOAI-LLVKDONJSA-N	n.a.	n.a.	n.a.	470.19	-3.536	2.276	5.655	8.0	5.0	144.52	6.0	3.0	InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3/t11-/m1/s1	QDQSOVCXTNDOAI-LLVKDONJSA-N	CC[C@@H](C)C(=O)c1c(c(Cc2c(c(C)c(c(C(=O)C)c2O)O)O)c(c2C=CC(C)(C)Oc12)O)O
NPC11996	REMIIHDZKFPRJG-XVWNSADLSA-N	n.a.	n.a.	5319112	832.67	-6.865	7.069	12.294	3.0	1.0	46.53	27.0	2.0	InChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44-45H2,1-11H3/b20-19+,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-	REMIIHDZKFPRJG-XVWNSADLSA-N	CCCCCCCC/C=C/CCCCCCCC(=O)OC1C=C(C)C(/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2=C(C)CC(CC2(C)C)O)/C)/C)C(C)(C)C1
NPC119962	HDFHEXWLEHSGFL-URAODCQDSA-N	n.a.	n.a.	n.a.	476.39	-4.196	4.708	4.87	4.0	4.0	80.92	2.0	5.0	InChI=1S/C30H52O4/c1-25(2)21-12-16-29(7)22(27(21,5)14-13-23(25)31)9-8-18-19(10-15-28(18,29)6)30(34)17-11-20(24(30)32)26(3,4)33/h18-24,31-34H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1	HDFHEXWLEHSGFL-URAODCQDSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H](CC[C@@]34C)[C@]3(CC[C@H]([C@@H]3O)C(C)(C)O)O)[C@@]2(C)CC[C@@H]1O
NPC119966	DQBAJFFGCXINLY-GJYLLJEWSA-N	n.a.	n.a.	n.a.	796.46	-3.438	2.91	3.147	14.0	8.0	217.22	7.0	8.0	InChI=1S/C42H68O14/c1-20(2)14-21-17-51-42-18-41(19-52-42)22(34(42)40(21,7)50)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)55-36-32(49)33(29(46)24(16-44)54-36)56-35-31(48)30(47)28(45)23(15-43)53-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22+,23-,24-,25+,26-,27+,28-,29-,30+,31-,32-,33+,34-,35+,36+,38+,39-,40+,41+,42-/m1/s1	DQBAJFFGCXINLY-GJYLLJEWSA-N	CC(=C[C@@H]1CO[C@@]23C[C@]4(CO3)[C@@H](CC[C@@H]3[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]43C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)[C@@H]2[C@@]1(C)O)C
NPC119969	ZHZKVVITYBMLFH-FMKPAKJESA-N	n.a.	n.a.	n.a.	622.48	-5.465	5.041	9.04	7.0	4.0	112.52	25.0	3.0	InChI=1S/C16H24/c1-11(2)14-6-7-15-9-12(3)8-13(4)16(15,5)10-14/h9,13-14H,1,3,6-8,10H2,2,4-5H3/t13-,14-,16+/m1/s1	ZHZKVVITYBMLFH-FMKPAKJESA-N	C=C(C)[C@@H]1CCC2=CC(=C)C[C@@H](C)[C@]2(C)C1
NPC119979	LPLVUJXQOOQHMX-AUCBUWBASA-N	n.a.	n.a.	45358013	822.4	-3.851	1.991	2.183	16.0	8.0	267.04	7.0	7.0	InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23?,24?,25?,26?,27?,28?,29?,30?,31+,34?,35?,38+,39-,40-,41+,42+/m0/s1	LPLVUJXQOOQHMX-AUCBUWBASA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@@H]1OC1C(C(C(C(C(=O)O)O1)O)O)OC1C(C(C(C(C(=O)O)O1)O)O)O
NPC119987	XXUHDKDDHQURGH-DERWQMDGSA-N	n.a.	n.a.	n.a.	492.13	-3.963	0.572	1.489	12.0	6.0	188.51	6.0	4.0	InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(21(32-2)22(17)33-13)34-23-20(30)19(29)18(28)16(8-24)35-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3/t16-,18-,19+,20-,23-/m0/s1	XXUHDKDDHQURGH-DERWQMDGSA-N	COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2o1)OC)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O
NPC11999	UMLCCHVXIGOAFZ-CARQKBIPSA-N	n.a.	n.a.	91895295	403.16	-4.2	1.115	1.389	8.0	0.0	83.53	4.0	5.0	InChI=1S/C21H25NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,14,18H,8-10H2,1-5H3/t14-,18-,19+,20-,21-/m0/s1	UMLCCHVXIGOAFZ-CARQKBIPSA-N	CN1C(=O)C[C@]23CC(=O)[C@@H]([C@]4([C@@]13C[C@@H](c1ccc(c(c21)OC)OC)O4)OC)OC
NPC119994	CILCMMZUKXPARK-UYSIFFEZSA-N	n.a.	n.a.	n.a.	404.15	-4.428	3.37	3.332	8.0	2.0	103.68	8.0	3.0	InChI=1S/C21H24O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11-12,19,22-23H,10H2,1-4H3/t11-,12+,19-/m1/s1	CILCMMZUKXPARK-UYSIFFEZSA-N	C[C@H]([C@H](C)O)[C@H](c1cc(c(c(c1)OC)OC)O)OC(=O)c1ccc2c(c1)OCO2
NPC120	ZNEIIZNXGCIAAL-GEUMLUQESA-N	n.a.	n.a.	46173862	578.38	-4.538	4.276	4.735	8.0	4.0	117.84	3.0	7.0	InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1	ZNEIIZNXGCIAAL-GEUMLUQESA-N	CC1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O2)OC1
NPC120012	Mudanpioside D	n.a.	CHEMBL2205287	21631103	510.17	-3.603	0.163	0.894	12.0	5.0	173.6	8.0	8.0	InChI=1S/C24H30O12/c1-21-9-23(30)14-7-24(21,34-19-17(28)16(27)15(26)13(8-25)33-19)22(14,20(35-21)36-23)10-32-18(29)11-3-5-12(31-2)6-4-11/h3-6,13-17,19-20,25-28,30H,7-10H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1	DRTKDQCMAUJQEZ-KTBSYUCQSA-N	OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)OC)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC120015	WNPVIRUJGYEGOJ-UHFFFAOYSA-N	n.a.	n.a.	549060	124.13	-4.503	3.865	3.947	0.0	0.0	0.0	0.0	3.0	InChI=1S/C9H16/c1-7-6-8-2-4-9(7)5-3-8/h7-9H,2-6H2,1H3	WNPVIRUJGYEGOJ-UHFFFAOYSA-N	CC1CC2CCC1CC2
NPC120020	SXSOYTHMKCYVOO-KNDSDOTKSA-N	n.a.	n.a.	44518136	392.22	-3.567	1.88	2.656	6.0	1.0	85.36	2.0	3.0	InChI=1S/C22H32O6/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6+/t16-,17-,18+,20-,21+,22-/m1/s1	SXSOYTHMKCYVOO-KNDSDOTKSA-N	C=C1[C@@H]2CC[C@](C)([C@@H](CC[C@@](C)(/C=C/C[C@@]3(C)[C@H](C2)O3)O)OC(=O)C)OC1=O
NPC120021	(7Beta)-7-O-Methylmorroniside	methyl (1S,3R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate	CHEMBL1209872	49862810	420.16	-1.09	0.565	0.279	11.0	4.0	153.37	6.0	3.0	InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11+,12+,13+,14-,15+,17-,18-/m0/s1	IZODPOCIKVLNIL-ZMBMZZJNSA-N	CO[C@@H]1O[C@@H](C)[C@@H]2[C@H](C1)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC
NPC120022	DUHDMAHFHFFRKH-GTLMJEFZSA-N	n.a.	n.a.	n.a.	476.13	-3.859	1.974	2.364	11.0	5.0	168.28	5.0	4.0	InChI=1S/C23H24O11/c1-9-17(26)19(28)22(29)34-23(9)33-21-18(27)16-12(25)7-11(24)8-15(16)32-20(21)10-4-5-13(30-2)14(6-10)31-3/h4-9,17,19,22-26,28-29H,1-3H3/t9-,17+,19-,22-,23-/m1/s1	DUHDMAHFHFFRKH-GTLMJEFZSA-N	C[C@@H]1[C@@H]([C@H]([C@H](O)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)OC)OC)O)O)O)O
NPC120024	NZWCXYFCEROKHB-RBBSPNSISA-N	n.a.	n.a.	14167408	390.28	-5.586	4.794	5.857	4.0	0.0	52.6	9.0	2.0	InChI=1S/C24H38O4/c1-17(12-15-28-22(26)16-21(25)27-6)8-10-19-18(2)9-11-20-23(3,4)13-7-14-24(19,20)5/h9,12,19-20H,7-8,10-11,13-16H2,1-6H3/b17-12+/t19-,20-,24+/m0/s1	NZWCXYFCEROKHB-RBBSPNSISA-N	C/C(=C\COC(=O)CC(=O)OC)/CC[C@H]1C(=CC[C@H]2C(C)(C)CCC[C@]12C)C
NPC120030	JECXZJYJOHFHOZ-UHFFFAOYSA-N	n.a.	n.a.	5481231	366.11	-3.285	3.105	4.549	6.0	2.0	89.13	2.0	4.0	InChI=1S/C21H18O6/c1-21(2)7-6-13-19(24)14(9-17(25-3)20(13)27-21)15-10-26-16-8-11(22)4-5-12(16)18(15)23/h4-10,22,24H,1-3H3	JECXZJYJOHFHOZ-UHFFFAOYSA-N	CC1(C)C=Cc2c(c(cc(c2O1)OC)c1coc2cc(ccc2c1=O)O)O
NPC120036	SDOYPCMINZZTMA-DFWFESOZSA-N	n.a.	n.a.	n.a.	250.16	-3.048	2.657	2.431	3.0	1.0	46.53	0.0	2.0	InChI=1S/C65H106O31/c1-25-36(70)41(75)45(79)54(87-25)93-50-31(21-67)90-53(48(82)44(50)78)86-23-32-40(74)43(77)47(81)56(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(38(72)29(69)22-85-58)95-57-49(83)51(37(71)26(2)88-57)94-55-46(80)42(76)39(73)30(20-66)89-55/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+,55+,56+,57+,58+,61+,62-,63-,64-,65-/m0/s1	SDOYPCMINZZTMA-DFWFESOZSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@H](CO)O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@H]3[C@]4(C)CC[C@@H]([C@@](C)(CO)[C@H]4CC[C@]3(C)[C@@]2(C)CC1)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O)O)O)O)O
NPC12006	Canangafruiticoside E	[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL3262194	90676280	524.19	-1.735	-0.318	-0.185	12.0	7.0	203.44	10.0	3.0	InChI=1S/C25H32O12/c26-11-18-21(32)22(33)23(34)24(37-18)35-8-7-25(13-27)6-5-15(10-19(25)30)12-36-20(31)4-2-14-1-3-16(28)17(29)9-14/h1-4,7-9,13,15,18-19,21-24,26,28-30,32-34H,5-6,10-12H2/b4-2+,8-7-/t15-,18+,19-,21+,22-,23+,24+,25+/m0/s1	XRPQSBLZOWCYLI-ZUTDVGCPSA-N	c1cc(c(cc1/C=C/C(=O)OC[C@H]1CC[C@@](/C=C\O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)(C=O)[C@H](C1)O)O)O
NPC120066	Piperonal	1,3-benzodioxole-5-carbaldehyde	CHEMBL271663	8438	150.03	-2.277	1.379	1.329	3.0	0.0	35.53	1.0	2.0	InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2	SATCULPHIDQDRE-UHFFFAOYSA-N	c1cc2c(cc1C=O)OCO2
NPC120071	ILFIBHRYVRDHNZ-UHFFFAOYSA-N	n.a.	n.a.	10548300	388.12	-4.301	2.718	2.778	8.0	1.0	96.59	6.0	3.0	InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3	ILFIBHRYVRDHNZ-UHFFFAOYSA-N	COc1ccc2c(=O)c(c(c3cc(c(cc3O)OC)OC)oc2c1OC)OC
NPC120075	2-(3,4-Dimethoxyphenyl)Ethanamine	2-(3,4-dimethoxyphenyl)ethanamine	CHEMBL26019	8421	181.11	-0.228	0.601	0.79	3.0	2.0	44.48	4.0	1.0	InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3	ANOUKFYBOAKOIR-UHFFFAOYSA-N	NCCc1ccc(c(c1)OC)OC
NPC120083	PDKHNRSRVURSHL-UHFFFAOYSA-N	n.a.	n.a.	480784	370.14	-3.827	2.892	4.195	6.0	3.0	96.22	4.0	3.0	InChI=1S/C21H22O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-9,15,22-24H,6,10H2,1-3H3	PDKHNRSRVURSHL-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c1O)C(=O)C(CO2)c1ccc(cc1O)O)OC)C
NPC120094	HZXNZCJZYALICU-XNLQBRSGSA-N	n.a.	n.a.	23256101	344.13	-4.359	2.612	3.304	6.0	1.0	85.97	2.0	4.0	InChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m1/s1	HZXNZCJZYALICU-XNLQBRSGSA-N	CC1=C[C@H](O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CCC4=O)OC1=O
NPC120096	LLWMPGSQZXZZAE-JZFVXYNCSA-N	n.a.	n.a.	3034636	426.28	-4.815	4.123	4.175	4.0	1.0	63.6	0.0	5.0	InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,29H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/m0/s1	LLWMPGSQZXZZAE-JZFVXYNCSA-N	CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@@H]2[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]12C)O
NPC120097	Tributyl Phosphate	tributyl phosphate	CHEMBL1371096	31357	266.16	-2.64	2.408	3.606	4.0	0.0	44.76	12.0	0.0	InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3	STCOOQWBFONSKY-UHFFFAOYSA-N	CCCCOP(=O)(OCCCC)OCCCC
NPC120098	28-Norurs-12-En-3Beta-Ol	(3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol	CHEMBL498255	44583863	412.37	-6.475	6.006	7.627	1.0	1.0	20.23	0.0	5.0	InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-,29-/m1/s1	PGJJEFIRPZZQMS-CJKXXWDTSA-N	C[C@@H]1CC[C@H]2[C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O
NPC120099	JXASPPWQHFOWPL-LFXZADKFSA-N	n.a.	CHEMBL3589199	n.a.	478.11	-4.089	0.395	0.565	12.0	7.0	199.51	5.0	4.0	InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1	JXASPPWQHFOWPL-LFXZADKFSA-N	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC120102	Griffipavixanthone	(8S,8aS,12aR)-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-8,8a,10,12a-tetrahydroindeno[1,2-a]xanthen-13-one	CHEMBL3314604	60151566	652.16	-4.249	2.441	6.384	12.0	8.0	222.26	1.0	8.0	InChI=1S/C36H28O12/c1-11-4-15-21-26(32(45)33(46)35-27(21)31(44)25-17(40)6-13(38)8-20(25)48-35)22(28(15)36(2,3)10-11)14-9-18(41)29(42)34-23(14)30(43)24-16(39)5-12(37)7-19(24)47-34/h4-9,15,22,28,37-42,45-46H,10H2,1-3H3/t15-,22-,28-/m0/s1	KAPVRSRPLHVWCH-JNFGOLMQSA-N	CC1=C[C@H]2c3c([C@H](c4cc(c(c5c4c(=O)c4c(cc(cc4o5)O)O)O)O)[C@H]2C(C)(C)C1)c(c(c1c3c(=O)c2c(cc(cc2o1)O)O)O)O
NPC120104	WEQWTBXHHNXSHR-OVHRRVLLSA-N	n.a.	n.a.	129825789	250.14	-0.799	-0.272	0.072	6.0	4.0	99.38	5.0	1.0	InChI=1S/C11H22O6/c1-3-4-6(2)16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1	WEQWTBXHHNXSHR-OVHRRVLLSA-N	CCC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC120105	Nigrolineaxanthone F	6,9-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one	CHEMBL469411	11709351	310.08	-3.839	3.161	4.07	5.0	2.0	79.9	0.0	4.0	InChI=1S/C18H14O5/c1-18(2)6-5-10-14(23-18)8-12(20)15-16(21)11-7-9(19)3-4-13(11)22-17(10)15/h3-8,19-20H,1-2H3	TZPXKEYIVMJZOB-UHFFFAOYSA-N	Oc1ccc2c(c1)c(=O)c1c(o2)c2C=CC(Oc2cc1O)(C)C
NPC120116	CROUPKILZUPLQA-ITVSDQETSA-N	n.a.	n.a.	656760	346.07	-3.779	2.25	2.404	8.0	4.0	129.59	3.0	3.0	InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1	CROUPKILZUPLQA-ITVSDQETSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC(=O)[C@]4(C)CC[C@@]32C)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC120117	ZFJUGSLDZRJEKA-ZPDUJYIPSA-N	n.a.	n.a.	131885705	402.17	-4.783	3.229	4.034	7.0	1.0	99.11	5.0	3.0	InChI=1S/C22H26O7/c1-10(2)12-8-16-13(21(24)27-6)9-17(28-16)18(11(3)4)20-19(26-5)14(7-15(12)23)22(25)29-20/h7,9,12,15,18-20,23H,1,3,8H2,2,4-6H3/t12-,15+,18+,19-,20+/m1/s1	ZFJUGSLDZRJEKA-ZPDUJYIPSA-N	C=C(C)[C@H]1Cc2c(cc([C@H](C(=C)C)[C@H]3[C@@H](C(=C[C@@H]1O)C(=O)O3)OC)o2)C(=O)OC
NPC120118	WKJCDUXJDYTMBC-WUXMJOGZSA-N	n.a.	n.a.	n.a.	366.11	-4.097	3.082	3.35	6.0	0.0	78.88	4.0	4.0	InChI=1S/C21H18O6/c1-12(15-11-18(22)21(2,3)27-15)6-8-25-20-13-4-5-19(23)26-17(13)10-16-14(20)7-9-24-16/h4-7,9-11H,8H2,1-3H3/b12-6+	WKJCDUXJDYTMBC-WUXMJOGZSA-N	C/C(=C\COc1c2ccc(=O)oc2cc2c1cco2)/C1=CC(=O)C(C)(C)O1
NPC120123	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-Hydroxy-17-[(2S)-2-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,8,10,14-Pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-6-(Hydroxymethyl)Oxan-3-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL398412	9918693	784.5	-3.329	3.827	3.556	13.0	9.0	218.99	10.0	6.0	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1	RWXIFXNRCLMQCD-JBVRGBGGSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC12013	Mauritianin	3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL3747539	10919701	740.22	-3.487	-0.228	0.057	19.0	11.0	308.12	8.0	6.0	InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1	WRXVPTMENPZUIZ-MOVIZTNPSA-N	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O
NPC120139	MIJOZYYZCMBCHF-UHFFFAOYSA-N	n.a.	n.a.	535296	814.67	-6.706	7.403	12.048	7.0	3.0	105.45	25.0	5.0	InChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3	MIJOZYYZCMBCHF-UHFFFAOYSA-N	C=C1C(=O)CC2C3C1C2(C)CCCC3(C)C
NPC120145	NQJDHQUUJULIEJ-KRFUXDQASA-N	n.a.	n.a.	59733709	304.24	-4.421	4.101	4.84	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16H,5-6,8-13H2,1-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1	NQJDHQUUJULIEJ-KRFUXDQASA-N	CC[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
NPC120147	HUJZRYXCOXOEHU-DFLCKBGMSA-N	n.a.	n.a.	101553162	424.17	-1.94	0.662	0.994	9.0	5.0	149.82	3.0	4.0	InChI=1S/C21H28O9/c1-7-4-10(23)13-8(2)5-11(15-9(3)20(27)30-19(15)14(7)13)28-21-18(26)17(25)16(24)12(6-22)29-21/h4,9,11-12,14-19,21-22,24-26H,5-6H2,1-3H3/t9-,11-,12+,14-,15+,16+,17-,18+,19+,21+/m0/s1	HUJZRYXCOXOEHU-DFLCKBGMSA-N	CC1=CC(=O)C2=C(C)C[C@@H]([C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC120150	BVVCAUWTOOENBU-AGTQTVRUSA-N	n.a.	n.a.	101745966	242.17	-4.4	3.793	4.27	1.0	1.0	20.23	7.0	0.0	InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,6,14,16-18H,1,5,7,9-10,12H2,2H3/b6-4+,16-14-/t17-/m1/s1	BVVCAUWTOOENBU-AGTQTVRUSA-N	C=CCCCCC/C=C\[C@@H](C#CC#C/C=C/C)O
NPC120151	KNTWJKOMBDNCPG-UIAACRFSSA-N	n.a.	n.a.	n.a.	366.07	-4.52	1.845	2.103	7.0	2.0	102.29	0.0	6.0	InChI=1S/C20H14O7/c21-10-6-7-19-17-9(10)2-1-3-13(17)26-20(27-19)15(24)8-12(23)16-11(22)4-5-14(25-19)18(16)20/h1-5,15,22,24H,6-8H2/t15-,19+,20-/m1/s1	KNTWJKOMBDNCPG-UIAACRFSSA-N	c1cc2C(=O)CC[C@]34c2c(c1)O[C@]1([C@@H](CC(=O)c2c(ccc(c12)O3)O)O)O4
NPC120159	VURYVFAWIIKQEI-UHFFFAOYSA-N	n.a.	n.a.	11088678	326.04	-4.122	2.367	3.184	7.0	2.0	98.36	0.0	5.0	InChI=1S/C17H10O7/c18-8-3-1-2-7-5-21-17-14(20)12-9(24-16(17)11(7)8)4-10-15(13(12)19)23-6-22-10/h1-4,18-19H,5-6H2	VURYVFAWIIKQEI-UHFFFAOYSA-N	c1cc2COc3c(=O)c4c(cc5c(c4O)OCO5)oc3-c2c(c1)O
NPC12016	NQINDQGQJLIYFL-PBRGCZQGSA-N	n.a.	CHEMBL39025	9916874	608.3	-4.971	3.231	4.471	9.0	1.0	125.43	10.0	4.0	InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)29(19)31(40)25-18-27(41-21(3)36)20(2)30(34(25,6)7)32(42-22(4)37)33(35)43-23(5)38/h9-15,25-27,29,31-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,29-,31+,32+,33-,35+/m0/s1	NQINDQGQJLIYFL-PBRGCZQGSA-N	CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@@H](OC(=O)C)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)OC(=O)/C=C/c1ccccc1)O
NPC120163	Cirsimaritin	5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one	CHEMBL348436	188323	314.08	-3.668	2.628	3.2	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3	ZIIAJIWLQUVGHB-UHFFFAOYSA-N	COc1cc2c(c(=O)cc(c3ccc(cc3)O)o2)c(c1OC)O
NPC120164	SYTCLBNDYMJSJC-FTEMDQGISA-N	n.a.	n.a.	n.a.	340.1	-0.463	-1.819	-2.108	11.0	6.0	175.37	4.0	2.0	InChI=1S/C12H20O11/c1-20-3-2-21-11(19)9(4(3)13)23-12-7(16)5(14)6(15)8(22-12)10(17)18/h3-9,11-16,19H,2H2,1H3,(H,17,18)/t3-,4-,5-,6+,7+,8+,9+,11-,12-/m1/s1	SYTCLBNDYMJSJC-FTEMDQGISA-N	CO[C@@H]1CO[C@H]([C@H]([C@@H]1O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
NPC120167	N-[(S)-1-((3S,5S,8R,9S,10S,13S,14S,17S)-3-Dimethylamino-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-N-Methyl-Acetamide	N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide	CHEMBL136052	44358266	402.36	-2.92	4.344	5.238	3.0	0.0	23.55	4.0	4.0	InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20-,21-,22+,23-,24-,25-,26+/m0/s1	VPOYXIYUORUTSW-VCJWWASDSA-N	CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C)C)C(=O)C
NPC120172	Quadrangularin A	(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol	CHEMBL2335820	5318096	454.14	-4.523	3.674	4.715	6.0	6.0	121.38	3.0	5.0	InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1	BIQMSWPBPAKGSE-PBSLAQMISA-N	Oc1ccc(cc1)/C=C\1/c2cc(O)cc(c2[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O
NPC120182	QUKURLODOVRHQB-CSIVPCFASA-N	n.a.	n.a.	101552718	471.25	-2.89	-0.165	-0.696	10.0	6.0	152.31	4.0	6.0	InChI=1S/C23H37NO9/c1-24-7-20(8-31-2)10(25)5-11(32-3)22-9-6-21(29)17(26)12(9)23(30,19(28)18(21)27)13(16(22)24)14(33-4)15(20)22/h9-19,25-30H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1	QUKURLODOVRHQB-CSIVPCFASA-N	CN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)([C@H]([C@@H]6O)O)O)O)O)OC)O
NPC120203	1-[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]Piperidine	(2E,4E,6E)-1-piperidin-1-yl-7-thiophen-2-ylhepta-2,4,6-trien-1-one	CHEMBL2442637	11821786	273.12	-4.266	3.673	2.885	2.0	0.0	20.31	5.0	2.0	InChI=1S/C16H19NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-5,8-11,14H,3,6-7,12-13H2/b2-1+,9-4+,11-5+	IOXFTHWVGPAEOG-DEVQJBAHSA-N	O=C(N1CCCCC1)/C=C/C=C/C=C/c1cccs1
NPC120215	DCYAJVOKJAFSES-UHFFFAOYSA-N	n.a.	n.a.	100188	383.14	-3.753	1.689	1.138	7.0	1.0	83.09	4.0	4.0	InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)	DCYAJVOKJAFSES-UHFFFAOYSA-N	CC(=NC1CCc2cc3c(c(c2-c2ccc(c(=O)cc12)OC)OC)OCO3)O
NPC120216	UOFHLCPZXZURFL-TYRBHPFPSA-N	n.a.	n.a.	11968724	1164.59	-3.144	1.013	0.812	25.0	14.0	400.43	20.0	8.0	InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25?,26?,27-,28-,29-,30-,31?,32?,33?,36?,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,53+,54-,55?,56+/m1/s1	UOFHLCPZXZURFL-TYRBHPFPSA-N	CC(=CCC[C@@](C)(C1CCC2(C)C1C(CC1[C@@]3(C)CCC(C(C)(C)C3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@H]([C@@H]([C@@H](CO)O2)O)O)O1)O)O)O)C
NPC120217	Prunasin	(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile	CHEMBL1778417	119033	295.11	-1.17	-0.379	-0.314	7.0	4.0	123.17	4.0	2.0	InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1	ZKSZEJFBGODIJW-GMDXDWKASA-N	OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O
NPC12022	8-Gingerol	(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one	CHEMBL1095671	168114	322.21	-4.028	3.686	3.678	4.0	2.0	66.76	12.0	1.0	InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1	BCIWKKMTBRYQJU-INIZCTEOSA-N	CCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O
NPC120225	2-Phenylethyl (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoate	2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL442022	5284444	298.12	-4.125	3.92	3.66	4.0	1.0	55.76	7.0	2.0	InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+	CZQNYPBIOHVQQN-CSKARUKUSA-N	COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O
NPC120232	ULHLDXIUJKCXSK-XQLSWBHSSA-N	n.a.	n.a.	n.a.	722.31	-3.785	1.751	2.065	15.0	3.0	218.49	14.0	2.0	InChI=1S/C36H50O15/c1-13-17(2)31(41)48-27-18(3)16-36(50-24(9)39)25(27)26(40)20(5)28(49-32(42)19(4)21(6)51-45)29(46-22(7)37)30(47-23(8)38)34(10,11)14-15-35(12,44)33(36)43/h13-15,18,21,25-30,40,44-45H,4-5,16H2,1-3,6-12H3/b15-14+,17-13-/t18-,21-,25-,26-,27-,28-,29+,30+,35+,36+/m0/s1	ULHLDXIUJKCXSK-XQLSWBHSSA-N	C/C=C(/C)\C(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](C(=C)[C@@H]([C@H]([C@H](C(C)(C)/C=C/[C@](C)(C2=O)O)OC(=O)C)OC(=O)C)OC(=O)C(=C)[C@H](C)OO)O)OC(=O)C
NPC120239	Alstiphyllanine F	n.a.	CHEMBL592521	46229072	592.24	-4.827	3.62	3.679	11.0	1.0	114.02	10.0	7.0	InChI=1S/C32H36N2O9/c1-7-17-15-34-25-13-20(17)30(29(36)41-6,16-42-28(35)18-10-23(38-3)27(40-5)24(11-18)39-4)31-14-26(34)43-32(25,31)33-22-9-8-19(37-2)12-21(22)31/h7-12,20,25-26,33H,13-16H2,1-6H3/b17-7-/t20-,25-,26-,30-,31-,32-/m0/s1	JIBNKPQBEIZZCU-DYWXBFQLSA-N	C/C=C\1/CN2[C@H]3C[C@@H]1[C@@](COC(=O)c1cc(c(c(c1)OC)OC)OC)(C(=O)OC)[C@]14C[C@@H]2O[C@@]34Nc2ccc(cc12)OC
NPC120247	AKPZBCLMSVLMLQ-UHFFFAOYSA-N	n.a.	n.a.	5318227	204.19	-5.149	4.555	5.278	0.0	0.0	0.0	0.0	2.0	InChI=1S/C23H24O4/c1-26-20-5-3-4-16(12-20)6-7-18-14-22(25)21(23(15-18)27-2)13-17-8-10-19(24)11-9-17/h3-5,8-12,14-15,24-25H,6-7,13H2,1-2H3	AKPZBCLMSVLMLQ-UHFFFAOYSA-N	COc1cccc(CCc2cc(c(Cc3ccc(cc3)O)c(c2)OC)O)c1
NPC12025	XEAHABRMMIVTAK-LTBLWUNOSA-N	n.a.	n.a.	n.a.	540.18	-2.741	-0.28	0.49	13.0	7.0	204.83	8.0	4.0	InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4-/t15-,16+,18+,19-,20+,21+,22+,23-,24-,25+/m0/s1	XEAHABRMMIVTAK-LTBLWUNOSA-N	C[C@@]1(C[C@H]([C@@]2(C=CO[C@H]([C@H]12)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O)O)O)OC(=O)/C=C\c1ccc(c(c1)OC)O
NPC120253	TZTWOBUHCLWLNK-UHFFFAOYSA-N	n.a.	n.a.	12366272	234.05	-2.185	1.824	1.055	5.0	0.0	69.65	6.0	2.0	InChI=1S/C12H10O5/c13-5-9-1-3-11(16-9)7-15-8-12-4-2-10(6-14)17-12/h1-6H,7-8H2	TZTWOBUHCLWLNK-UHFFFAOYSA-N	c1cc(COCc2ccc(C=O)o2)oc1C=O
NPC120254	FQIDJQGHFXTFEN-UHFFFAOYSA-N	n.a.	n.a.	90470576	274.08	-3.155	1.496	1.161	5.0	4.0	90.15	1.0	3.0	InChI=1S/C15H14O5/c16-9-6-4-8(5-7-9)15-14(19)13(18)12-10(17)2-1-3-11(12)20-15/h1-7,13-19H	FQIDJQGHFXTFEN-UHFFFAOYSA-N	c1cc(c2c(c1)OC(c1ccc(cc1)O)C(C2O)O)O
NPC120256	IWLNMFOBCLVBRQ-UHFFFAOYSA-N	n.a.	n.a.	5317731	190.06	-0.815	-1.179	-3.908	7.0	6.0	143.71	5.0	0.0	InChI=1S/C6H10N2O5/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H2,8,9)(H,10,11)(H,12,13)	IWLNMFOBCLVBRQ-UHFFFAOYSA-N	C(C(C(=N)O)C(=O)O)C(C(=O)O)N
NPC120258	DZVXRFMREAADPP-AXTSPUMRSA-N	n.a.	n.a.	12304609	154.14	-2.442	2.727	2.484	1.0	1.0	20.23	1.0	2.0	InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1	DZVXRFMREAADPP-AXTSPUMRSA-N	CC(C)[C@@]12C[C@H]2[C@H](C)[C@@H](C1)O
NPC120280	Sequirin C	4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol	CHEMBL1689216	12315463	302.12	-2.17	1.848	1.685	5.0	5.0	101.15	5.0	2.0	InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1	UWWISKPOVFKUES-SITIDLGXSA-N	OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O)O
NPC120287	WUGQOOGVLXPINR-BKSKZGTRSA-N	n.a.	n.a.	11670649	268.17	-4.476	3.5	3.907	4.0	0.0	52.6	6.0	1.0	InChI=1S/C24H26O12/c1-31-16-4-10(5-17(32-2)23(16)33-3)14-8-13(27)19-12(26)6-11(7-15(19)35-14)34-24-22(30)21(29)20(28)18(9-25)36-24/h4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t18-,20-,21+,22-,24-/m1/s1	WUGQOOGVLXPINR-BKSKZGTRSA-N	COc1cc(cc(c1OC)OC)c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC120294	FWVFDSSONHZOLQ-PJYHGTLHSA-N	n.a.	n.a.	102351055	440.17	-2.804	0.264	-0.077	10.0	5.0	162.98	3.0	4.0	InChI=1S/C21H28O10/c1-7-4-9(23)12-8(2)5-10(14-18(13(7)12)31-20(27)21(14,3)28)29-19-17(26)16(25)15(24)11(6-22)30-19/h4,10-11,13-19,22,24-26,28H,5-6H2,1-3H3/t10-,11-,13+,14-,15-,16+,17-,18-,19-,21-/m1/s1	FWVFDSSONHZOLQ-PJYHGTLHSA-N	CC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@]3(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC12030	JEVVAMLQVWGXGO-CYBHKFSRSA-N	n.a.	n.a.	10733601	308.16	-3.585	2.194	2.172	5.0	1.0	72.83	2.0	3.0	InChI=1S/C17H24O5/c1-9-5-6-12(22-11(3)18)13-14(19)17(8-16(9,13)4)10(2)7-21-15(17)20/h9,12-14,19H,2,5-8H2,1,3-4H3/t9-,12-,13+,14+,16+,17+/m0/s1	JEVVAMLQVWGXGO-CYBHKFSRSA-N	C[C@H]1CC[C@@H]([C@@H]2[C@H]([C@@]3(C[C@]12C)C(=C)COC3=O)O)OC(=O)C
NPC120320	OVYXILCWQDWEEQ-BKYKJRQFSA-N	n.a.	n.a.	n.a.	1232.34	-1.833	-0.256	0.136	31.0	17.0	480.97	13.0	12.0	InChI=1S/C56H64O31/c1-15-36(62)40(66)44(70)51(79-15)77-13-29-38(64)42(68)46(72)53(81-29)83-50-34-31-23(60)8-18(57)9-27(31)84-55(50,17-5-6-21(58)25(7-17)75-3)85-28-12-24(61)32-35-19-10-22(59)26(76-4)11-20(19)49(74)56(35,86-48(32)33(28)34)87-54-47(73)43(69)39(65)30(82-54)14-78-52-45(71)41(67)37(63)16(2)80-52/h5-12,15-16,29-30,34-47,50-54,57-73H,13-14H2,1-4H3/t15-,16-,29+,30+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-,54-,55+,56-/m0/s1	OVYXILCWQDWEEQ-BKYKJRQFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]2[C@H]3c4c(cc(cc4O[C@]2(c2ccc(c(c2)OC)O)Oc2cc(c4[C@@H]5c6cc(c(cc6C(=O)[C@@]5(Oc4c32)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)OC)O)O)O)O)O)O)O)O1)O)O)O
NPC120322	NLOJUKSOUNWUSW-HLSPMNIASA-N	n.a.	n.a.	197857	360.35	-3.231	4.633	5.777	2.0	1.0	15.27	3.0	4.0	InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23-,24+/m0/s1	NLOJUKSOUNWUSW-HLSPMNIASA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC)N(C)C
NPC120348	JPYDMMDCBFHYAI-OHYRQSQFSA-N	n.a.	n.a.	n.a.	508.12	-2.741	0.106	0.325	13.0	7.0	208.74	6.0	4.0	InChI=1S/C23H24O13/c1-32-10-4-3-8(5-9(10)25)21-19(30)17(28)14-11(33-2)6-12(16(27)22(14)36-21)34-23-20(31)18(29)15(26)13(7-24)35-23/h3-6,13,15,18,20,23-27,29-31H,7H2,1-2H3/t13-,15-,18+,20-,23+/m1/s1	JPYDMMDCBFHYAI-OHYRQSQFSA-N	COc1ccc(cc1O)c1c(c(=O)c2c(cc(c(c2o1)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O
NPC120351	Lancilactone B	n.a.	CHEMBL508418	451864	462.28	-5.489	4.665	6.468	4.0	0.0	52.6	2.0	5.0	InChI=1S/C30H38O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-10,12,17,19,22-23,25H,11,13-16H2,1-6H3/t19-,22+,23+,25-,29+,30-/m0/s1	MDQSFHBMUTXNSK-WJDWYOEMSA-N	O=C1C=CC2=CC3=C(C=C[C@H]2C(O1)(C)C)[C@]1([C@@](CC3)(C)[C@H](CC1)[C@@H]([C@@H]1CC=C(C(=O)O1)C)C)C
NPC120356	UBVZPPSBGZICHG-WAYWQWQTSA-N	n.a.	n.a.	n.a.	232.07	-3.235	2.174	2.29	4.0	0.0	48.67	3.0	2.0	InChI=1S/C13H12O4/c1-15-6-5-10-7-9-3-4-13(14)17-12(9)8-11(10)16-2/h3-8H,1-2H3/b6-5-	UBVZPPSBGZICHG-WAYWQWQTSA-N	CO/C=C\c1cc2ccc(=O)oc2cc1OC
NPC12036	UUURWWVPMHAACP-KYJUHHDHSA-N	n.a.	n.a.	100230	622.3	-6.087	4.073	6.244	8.0	0.0	61.86	4.0	9.0	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1	UUURWWVPMHAACP-KYJUHHDHSA-N	CN1CCc2cc3c(cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)OC
NPC120363	LCXFGBNEANUFOH-DZGCQCFKSA-N	n.a.	n.a.	n.a.	220.18	-3.802	3.505	4.599	1.0	1.0	20.23	3.0	1.0	InChI=1S/C15H24O/c1-6-15(5,16)10-13-9-12(4)7-8-14(13)11(2)3/h6-7,13,16H,1,8-10H2,2-5H3/t13-,15+/m0/s1	LCXFGBNEANUFOH-DZGCQCFKSA-N	C=C[C@](C)(C[C@@H]1CC(=CCC1=C(C)C)C)O
NPC120365	FWGYSXFXRHTSJT-JKEBHUFOSA-N	n.a.	n.a.	n.a.	384.18	-2.947	0.859	1.029	8.0	3.0	125.82	3.0	4.0	InChI=1S/C19H28O8/c1-7(2)15(21)25-9-6-17(4,23)19-12(11-10(9)8(3)16(22)26-11)18(5,24)13(20)14(19)27-19/h7-14,20,23-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19-/m0/s1	FWGYSXFXRHTSJT-JKEBHUFOSA-N	CC(C)C(=O)O[C@H]1C[C@](C)([C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@@](C)([C@H]([C@H]2O3)O)O)O
NPC120369	HEGKIUDHOSDXSK-APWZRJJASA-N	n.a.	n.a.	n.a.	314.15	-3.922	1.888	2.591	4.0	3.0	77.76	1.0	3.0	InChI=1S/C19H22O4/c1-10-5-6-11-9-12(18(2,3)22)17(21)16-15(11)14(10)13(20)7-8-19(16,4)23/h5-6,9,16,22-23H,7-8H2,1-4H3/t16-,19+/m1/s1	HEGKIUDHOSDXSK-APWZRJJASA-N	Cc1ccc2C=C(C(=O)[C@H]3c2c1C(=O)CC[C@]3(C)O)C(C)(C)O
NPC120387	HHYWWQLZKXSUFQ-JDWSNWMQSA-N	n.a.	n.a.	6325067	450.23	-3.734	1.896	1.755	8.0	3.0	130.36	5.0	2.0	InChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-20(31-14(3)26)17-10-19(29)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1	HHYWWQLZKXSUFQ-JDWSNWMQSA-N	C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C([C@H](C1=O)OC(=O)C)C2(C)C)C)O)OC(=O)C)/CO)O
NPC120391	IARXKEXPNHDQQC-KGVSQERTSA-N	n.a.	n.a.	6442964	354.16	-1.673	1.55	1.499	6.0	0.0	69.67	2.0	5.0	InChI=1S/C20H22N2O4/c1-3-12-11-22(25)9-8-20-16(22)10-14(12)17(19(24)26-2)21(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3+	IARXKEXPNHDQQC-KGVSQERTSA-N	C/C=C/1\CN2(=O)CCC34C2CC1C(C(=O)OC)N4c1ccccc1C3=O
NPC120392	REKMANOBFAZROQ-KJVOSPOCSA-N	n.a.	n.a.	n.a.	474.23	-2.35	0.066	0.351	8.0	3.0	130.36	4.0	5.0	InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-20,22,30-32H,5-12H2,1-2H3/t17-,18+,19+,20+,22+,23-,24-,25-,26-/m0/s1	REKMANOBFAZROQ-KJVOSPOCSA-N	CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3[C@@H](CC[C@@]2(C1)O)[C@]1(CC[C@H](C2=COCC=C2)[C@@]1(C)[C@@H](C3=O)O)O
NPC120395	Laxiflorin Q	n.a.	CHEMBL2088264	60154785	336.16	-2.238	0.704	1.498	6.0	2.0	100.9	1.0	5.0	InChI=1S/C18H24O6/c1-17(2)12-6-11(19)18(7-24-12)10-4-3-8(16(22)23)5-9(10)13(20)14(21)15(17)18/h8-10,12,14-15,21H,3-7H2,1-2H3,(H,22,23)/t8-,9-,10-,12-,14-,15-,18-/m1/s1	XLWLLHXGWCWQSW-BUFZCUASSA-N	O=C1[C@@H]2C[C@@H](CC[C@H]2[C@]23[C@H]([C@@H]1O)C(C)(C)[C@H](OC2)CC3=O)C(=O)O
NPC120398	Calamistrin B	[(1R,3R)-3-hydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl] acetate	CHEMBL504679	10416831	650.51	-6.546	5.095	10.756	7.0	3.0	109.36	30.0	2.0	InChI=1S/C39H70O7/c1-4-5-6-7-8-9-14-17-20-23-26-35(42)36-27-28-37(46-36)38(45-32(3)40)30-34(41)25-22-19-16-13-11-10-12-15-18-21-24-33-29-31(2)44-39(33)43/h29,31,34-38,41-42H,4-28,30H2,1-3H3/t31-,34+,35-,36+,37+,38+/m0/s1	FPQIHOHGIGXPEO-AZSLXLSQSA-N	CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H](OC(=O)C)C[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O
NPC12040	6-O-(Beta-D-Glucopyranosyl)-1-O-Hexanoyl-Beta-D-Glucopyranose	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] hexanoate	CHEMBL387909	10741757	440.19	-1.216	-0.973	-0.848	12.0	7.0	195.6	10.0	2.0	InChI=1S/C18H32O12/c1-2-3-4-5-10(20)30-18-16(26)14(24)12(22)9(29-18)7-27-17-15(25)13(23)11(21)8(6-19)28-17/h8-9,11-19,21-26H,2-7H2,1H3/t8-,9-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1	HSEIACQHFYAWOA-NDYKIFPOSA-N	CCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC120401	ITRHSIFUIWDEGO-CHUAXZJFSA-N	n.a.	n.a.	44607102	526.31	-3.381	2.208	2.139	9.0	5.0	145.91	7.0	4.0	InChI=1S/C28H46O9/c1-15(30)35-14-20(31)27(4)10-8-17-16(12-27)6-7-19-26(2,3)21(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,27+,28+/m1/s1	ITRHSIFUIWDEGO-CHUAXZJFSA-N	CC(=O)OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@@H]1C(C)(C)[C@@H](CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC120414	BPJPWJSSKSLGNM-UHFFFAOYSA-N	n.a.	n.a.	159552	622.3	-3.694	4.083	5.327	8.0	1.0	72.86	3.0	10.0	InChI=1S/C38H42N2O6/c1-39-16-14-26-20-31(42-3)36-35(41)33(26)29(39)18-24-10-12-28(13-11-24)46-38-34-27(21-32(43-4)37(38)44-5)15-17-40(2)30(34)19-23-6-8-25(9-7-23)22-45-36/h6-13,20-21,29-30,41H,14-19,22H2,1-5H3	BPJPWJSSKSLGNM-UHFFFAOYSA-N	CN1CCc2cc(c3c(c2C1Cc1ccc(cc1)Oc1c2c(CCN(C)C2Cc2ccc(cc2)CO3)cc(c1OC)OC)O)OC
NPC120426	Cleomiscosin A	(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one	CHEMBL510091	442510	386.1	-4.133	1.936	1.636	8.0	2.0	107.59	4.0	4.0	InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1	OCBGWPJNUZMLCA-NVXWUHKLSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO)Oc2c3c(ccc(=O)o3)cc(c2O1)OC
NPC120445	XLKJBEGLMREUSD-UHFFFAOYSA-N	n.a.	n.a.	5319700	278.15	-3.844	3.399	3.612	4.0	0.0	36.92	4.0	2.0	InChI=1S/C16H22O4/c1-10(17-4)14-13(18-5)9-12-11(15(14)19-6)7-8-16(2,3)20-12/h7-10H,1-6H3	XLKJBEGLMREUSD-UHFFFAOYSA-N	CC(c1c(cc2c(C=CC(C)(C)O2)c1OC)OC)OC
NPC120446	Dihydrophaseic Acid	(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid	CHEMBL3594246	11988272	282.15	-1.844	0.313	1.119	5.0	3.0	86.99	3.0	2.0	InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1	XIVFQYWMMJWUCD-VSTJRZLJSA-N	C/C(=C/C(=O)O)/C=C/[C@@]1([C@]2(C)C[C@@H](C[C@@]1(C)OC2)O)O
NPC120454	OOCCDEMITAIZTP-LJSJBYNUSA-N	n.a.	n.a.	10534709	136.09	-2.071	1.35	1.911	1.0	1.0	20.23	2.0	1.0	InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+/i8D2	OOCCDEMITAIZTP-LJSJBYNUSA-N	c1ccc(cc1)/C=C/C(O)([2H])[2H]
NPC120458	UBWOPONWVXRTKE-GXNUUXKMSA-N	n.a.	n.a.	n.a.	342.3	-4.759	3.931	4.214	2.0	1.0	15.27	1.0	5.0	InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17+,18-,19-,20-,21-,22+,23+/m1/s1	UBWOPONWVXRTKE-GXNUUXKMSA-N	C[C@@H]1[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@@H]4CC[C@]23CN1C)NC
NPC120464	Tricin	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one	CHEMBL454320	5281702	330.07	-3.786	2.501	3.063	7.0	3.0	109.36	3.0	3.0	InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3	HRGUSFBJBOKSML-UHFFFAOYSA-N	COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O
NPC120468	Formaldehyde	formaldehyde	CHEMBL1255	712	30.01	0.876	-0.567	0.014	1.0	0.0	17.07	0.0	0.0	InChI=1S/CH2O/c1-2/h1H2	WSFSSNUMVMOOMR-UHFFFAOYSA-N	C=O
NPC120471	HJXZAERDMZCHNE-YBDTXTADSA-N	n.a.	n.a.	5317142	426.39	-6.989	5.414	7.069	1.0	0.0	12.53	1.0	6.0	InChI=1S/C30H50O/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24-30(29,8)31-24)26(23,4)16-18-27(21,28)5/h19-24H,9-18H2,1-8H3/t20?,21-,22?,23?,24?,25?,26+,27?,28-,29+,30-/m1/s1	HJXZAERDMZCHNE-YBDTXTADSA-N	CC(C)C1CC[C@@H]2C1(C)CC[C@]1(C)C3CC[C@@]4(C)C(CCC5[C@@]4(C)O5)[C@]3(C)CCC21C
NPC120474	MECHNRXZTMCUDQ-UIDIZDHFSA-N	n.a.	n.a.	86280331	396.34	-6.641	5.47	6.187	1.0	1.0	20.23	5.0	3.0	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27?,28+/m0/s1	MECHNRXZTMCUDQ-UIDIZDHFSA-N	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2/C(=C/C=C/3\C[C@H](CCC3=C)O)/CCC[C@]12C
NPC120476	FJWGLEVADWWUFR-FVZGWFJDSA-N	n.a.	n.a.	n.a.	584.42	-4.987	4.339	5.832	3.0	2.0	57.53	12.0	2.0	InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,28,35-36,38,42-43H,21,23-24,26-27H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19?/t35-,36+,38+/m1/s1	FJWGLEVADWWUFR-FVZGWFJDSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(CC[C@H]1C(=C[C@@H](CC1(C)C)O)C)C=O)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O
NPC120480	LVONUTYSUPRVRZ-UHFFFAOYSA-N	n.a.	n.a.	15485381	358.11	-3.79	2.611	2.639	7.0	1.0	87.36	5.0	3.0	InChI=1S/C19H18O7/c1-22-14-7-18(25-4)17(24-3)6-10(14)12-9-26-15-8-16(23-2)13(20)5-11(15)19(12)21/h5-9,20H,1-4H3	LVONUTYSUPRVRZ-UHFFFAOYSA-N	COc1cc(c(cc1c1coc2cc(c(cc2c1=O)O)OC)OC)OC
NPC120481	HFLHSAFJULMJNB-YRNVUSSQSA-N	n.a.	n.a.	16080290	380.2	-2.85	4.105	6.402	4.0	4.0	80.92	6.0	2.0	InChI=1S/C24H28O4/c1-15(2)5-9-19-18(11-7-17-8-12-21(25)24(28)13-17)20(10-6-16(3)4)23(27)14-22(19)26/h5-8,11-14,25-28H,9-10H2,1-4H3/b11-7+	HFLHSAFJULMJNB-YRNVUSSQSA-N	CC(=CCc1c(/C=C/c2ccc(c(c2)O)O)c(CC=C(C)C)c(cc1O)O)C
NPC120488	Alpha-2',4,4'-Tetrahydroxydihydrochalcone	(2R)-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one	CHEMBL2397762	14632193	274.08	-2.071	0.607	0.819	5.0	4.0	97.99	4.0	2.0	InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)7-14(19)15(20)12-6-5-11(17)8-13(12)18/h1-6,8,14,16-19H,7H2/t14-/m1/s1	SLKHLLNCFGPWAZ-CQSZACIVSA-N	Oc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1O)O)O
NPC120498	JNYXIBXBHMJEBQ-XBFWRGBKSA-N	n.a.	n.a.	n.a.	226.19	-4.029	3.058	4.955	2.0	1.0	37.3	11.0	0.0	InChI=1S/C15H19NO3/c1-10(9-11(2)15(18)19)3-8-14(17)12-4-6-13(16)7-5-12/h3-8,10-11H,9,16H2,1-2H3,(H,18,19)/b8-3+/t10-,11-/m1/s1	JNYXIBXBHMJEBQ-XBFWRGBKSA-N	C[C@H](/C=C/C(=O)c1ccc(cc1)N)C[C@@H](C)C(=O)O
NPC12050	ADHNUPOJJCKWRT-JLXBFWJWSA-N	n.a.	n.a.	5312457	280.24	-5.1	3.665	6.578	2.0	1.0	37.3	14.0	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/p-1/b15-14+,17-16+	ADHNUPOJJCKWRT-JLXBFWJWSA-N	CCCCCCCCCCCCC/C=C/C=C/C(=O)[O-]
NPC120503	FGPADURWDAOPIH-HNJRSMSDSA-N	n.a.	n.a.	n.a.	894.11	-6.311	0.34	0.441	24.0	11.0	389.52	7.0	10.0	InChI=1S/C40H30O24/c1-7-30(27(49)29(51)39(57-7)58-15-5-11-20-18-9(36(53)63-34(20)25(15)47)3-13(42)22(44)32(18)61-38(11)55)64-40-28(50)26(48)23(45)16(59-40)6-56-14-4-10-19-17-8(35(52)62-33(19)24(14)46)2-12(41)21(43)31(17)60-37(10)54/h2-5,7,16,23,26-30,39-51H,6H2,1H3/t7-,16+,23+,26-,27-,28+,29-,30-,39+,40-/m0/s1	FGPADURWDAOPIH-HNJRSMSDSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1cc2c3c4c(cc(c(c4oc2=O)O)O)c(=O)oc3c1O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COc2cc3c4c5c(cc(c(c5oc3=O)O)O)c(=O)oc4c2O)O1)O)O)O
NPC120513	COJPQYSBAPMFIW-UHFFFAOYSA-N	n.a.	CHEMBL451206	11779731	303.07	-3.264	2.878	2.438	7.0	0.0	72.18	3.0	4.0	InChI=1S/C15H13NO6/c1-17-10-7-4-5-20-15(7)16-9-8(10)11(18-2)13-14(12(9)19-3)22-6-21-13/h4-5H,6H2,1-3H3	COJPQYSBAPMFIW-UHFFFAOYSA-N	COc1c2ccoc2nc2c1c(c1c(c2OC)OCO1)OC
NPC120514	TYWXNGXVSZRXNA-JDHOSICESA-N	n.a.	n.a.	9903683	284.07	-3.929	3.046	3.109	5.0	2.0	79.9	3.0	3.0	InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5?,6-,8-,9+,10-,11-/m1/s1	TYWXNGXVSZRXNA-JDHOSICESA-N	C1=CC(=O)OC1CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC120529	WGQVKYPDHREEJU-UHFFFAOYSA-N	n.a.	n.a.	288758	178.06	-2.62	1.306	1.503	3.0	0.0	43.37	3.0	1.0	InChI=1S/C10H10O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-6H,1-2H3	WGQVKYPDHREEJU-UHFFFAOYSA-N	CC(=O)c1ccc(c(c1)C=O)OC
NPC12053	Magnoflorine	(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,11-diol	CHEMBL235428	73337	342.17	-0.094	3.552	0.527	5.0	2.0	58.92	2.0	4.0	InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1	YLRXAIKMLINXQY-ZDUSSCGKSA-O	C[N+]1(C)CCc2cc(c(c3-c4c(ccc(c4O)OC)C[C@H]1c23)O)OC
NPC120537	Getiacaulein	2,8-dihydroxy-1,6-dimethoxyxanthen-9-one	CHEMBL467590	5281634	288.06	-3.476	2.645	2.928	6.0	2.0	89.13	2.0	3.0	InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3	WYOSCUWDVFHQFY-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O
NPC120538	QGHREOOLOVVJJM-BASQVZCZSA-N	n.a.	n.a.	101273498	686.26	-4.783	1.542	2.94	14.0	1.0	191.17	11.0	5.0	InChI=1S/C35H42O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14,20,22-23,25-29,40H,1,3,13H2,2,4-10H3/t20-,22+,23-,25-,26-,27-,28?,29+,33+,34-,35+/m0/s1	QGHREOOLOVVJJM-BASQVZCZSA-N	C=C(C)C(=O)O[C@H]1[C@@H](C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@H]3C(=C)[C@]4([C@@H](C(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@H]3O)OC(=O)C)OC12)OC(=O)C
NPC120545	2-Hydroxyanthraquinone	2-hydroxyanthracene-9,10-dione	CHEMBL446963	11796	224.05	-4.738	2.857	3.143	3.0	1.0	54.37	0.0	3.0	InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H	GCDBEYOJCZLKMC-UHFFFAOYSA-N	Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
NPC120556	LYJJIJGEUCVKQD-WCGUESEVSA-N	n.a.	n.a.	n.a.	480.32	-5.04	5.299	7.771	4.0	0.0	52.6	15.0	1.0	InChI=1S/C31H44O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h12,14,16,18,20-21H,9-11,13,15,17,19H2,1-8H3/b23-14+,24-16+,25-18+	LYJJIJGEUCVKQD-WCGUESEVSA-N	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(cc(C)c1OC(=O)C)OC(=O)C)/C)/C)/C)C
NPC120559	QALPNMQDVCOSMJ-MIGWVEHJSA-N	n.a.	n.a.	n.a.	618.46	-7.28	6.098	8.648	4.0	1.0	55.76	10.0	6.0	InChI=1S/C37H42O8/c1-19(2)9-10-24-30-23(13-15-35(8,43-30)14-11-20(3)4)28(38)27-29(39)25-17-22-18-26-34(6,7)45-36(32(22)40,16-12-21(5)33(41)42)37(25,26)44-31(24)27/h9,11-13,15,17,22,26,38H,10,14,16,18H2,1-8H3,(H,41,42)/b21-12-/t22-,26+,35-,36+,37-/m1/s1	QALPNMQDVCOSMJ-MIGWVEHJSA-N	CC(=CCc1c2c(C=C[C@@](C)(CC=C(C)C)O2)c(c2C(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)\C(=O)O)(C4=O)[C@@]35Oc12)O)C
NPC120575	IWNFWOFLZPZAEZ-DMPXQCLMSA-N	n.a.	n.a.	n.a.	946.55	-2.806	2.449	2.818	18.0	12.0	298.14	12.0	7.0	InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-43-39(60)36(57)33(54)27(64-43)20-61-41-37(58)34(55)31(52)22(3)62-41)23-12-15-47(8)30(23)24(50)17-29-45(6)18-25(51)40(44(4,5)28(45)13-16-46(29,47)7)65-42-38(59)35(56)32(53)26(19-49)63-42/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48-/m0/s1	IWNFWOFLZPZAEZ-DMPXQCLMSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC120587	OHHXJWHRQGZQJM-CMDKCIDSSA-N	n.a.	n.a.	n.a.	750.22	-5.041	1.746	3.417	16.0	2.0	232.4	11.0	6.0	InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m0/s1	OHHXJWHRQGZQJM-CMDKCIDSSA-N	C[C@H]1CC(=C2C(=O)c3c(ccc(c4ccc(c5C(=O)C6=C(C[C@H](C)[C@@H]([C@]6(COC(=O)C)Oc45)OC(=O)C)O)O)c3O[C@@]2(COC(=O)C)[C@H]1OC(=O)C)O)O
NPC120590	BGEODRYTLBLROB-WVKCPNKLSA-N	n.a.	n.a.	5317365	540.22	-1.609	1.111	0.211	12.0	5.0	181.44	11.0	3.0	InChI=1S/C26H36O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,7-8,12,15-16,18-22,25-31H,1,5-6,9-11H2,2-3H3/b13-8-,14-7+/t15?,16?,18-,19?,20-,21+,22-,25?,26+/m1/s1	BGEODRYTLBLROB-WVKCPNKLSA-N	C=CC1C2CC(OC(=O)/C(=C/CC/C(=C\CO)/C)/C)OC(=O)C2=COC1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC120593	Toxicarol	n.a.	CHEMBL508992	442826	410.14	-3.971	3.91	4.615	7.0	1.0	83.45	2.0	5.0	InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1	JLTNCZQNGBLBGO-MOPGFXCFSA-N	COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C
NPC120594	OCLUXIQGSXDQNA-UHFFFAOYSA-N	n.a.	n.a.	5315314	220.11	-2.197	2.086	1.937	3.0	1.0	50.44	0.0	3.0	InChI=1S/C13H16O3/c1-13-5-4-9-10(7-16-12(9)15)11(13)3-2-8(14)6-13/h11H,2-7H2,1H3	OCLUXIQGSXDQNA-UHFFFAOYSA-N	CC12CCC3=C(COC3=O)C2CCC(=O)C1
NPC120597	WMDYCUMSABQCMS-LTTWHYBNSA-N	n.a.	n.a.	90477400	330.04	-4.828	4.094	4.767	1.0	0.0	9.23	4.0	1.0	InChI=1S/C15H20BrClO/c1-3-5-6-10-13(17)15-11-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m0/s1	WMDYCUMSABQCMS-LTTWHYBNSA-N	C#C/C=C/C[C@H]([C@H]1CC=CC[C@@H]([C@@H](CC)O1)Br)Cl
NPC120599	(11Z)-7-Hydroxy-3',6,7,14-Tetramethylspiro[2,9-Dioxa-14-Azabicyclo[9.5.1]Heptadec-11-Ene-4,2'-Oxirane]-3,8,17-Trione	(11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione	CHEMBL1992587	5358779	381.18	-1.842	0.04	0.49	8.0	1.0	105.67	0.0	3.0	InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-	CZQLULNMKQAIQL-ACAGNQJTSA-N	CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C
NPC120608	UYIWWMWDQWLQHT-PGQKKIPJSA-N	n.a.	n.a.	n.a.	708.21	-4.954	1.512	3.048	15.0	3.0	226.33	9.0	6.0	InChI=1S/C36H36O15/c1-14-10-23(43)27-29(45)25-21(41)8-6-19(31(25)50-35(27,12-37)33(14)48-17(4)39)20-7-9-22(42)26-30(46)28-24(44)11-15(2)34(49-18(5)40)36(28,51-32(20)26)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m0/s1	UYIWWMWDQWLQHT-PGQKKIPJSA-N	C[C@H]1CC(=C2C(=O)c3c(ccc(c4ccc(c5C(=O)C6=C(C[C@H](C)[C@@H]([C@]6(COC(=O)C)Oc45)OC(=O)C)O)O)c3O[C@@]2(CO)[C@H]1OC(=O)C)O)O
NPC120612	ZCOLJUOHXJRHDI-NWRWZVFGSA-N	n.a.	n.a.	71317062	432.11	-4.142	0.939	0.99	10.0	6.0	170.05	4.0	4.0	InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20+,21+/m0/s1	ZCOLJUOHXJRHDI-NWRWZVFGSA-N	c1cc(ccc1c1coc2cc(cc(c2c1=O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O
NPC120619	NFRDYSZXZIJZQR-UHFFFAOYSA-N	n.a.	n.a.	71591493	504.18	-3.545	2.77	6.271	8.0	7.0	150.84	3.0	4.0	InChI=1S/C29H28O8/c1-10(2)18-22-14(8-16(30)28(18)36)26(34)20(12(5)24(22)32)21-13(6)25(33)23-15(27(21)35)9-17(31)29(37-7)19(23)11(3)4/h8-11,31-32,34H,1-7H3	NFRDYSZXZIJZQR-UHFFFAOYSA-N	CC(C)C1=c2c(=CC(=O)C1=O)c(c(c(C)c2O)C1=C(C)C(=O)c2c(cc(c(c2C(C)C)OC)O)C1=O)O
NPC12062	ZYNYTTXGMNCKDP-DYWGDJMRSA-N	n.a.	n.a.	6428540	182.13	-3.504	2.99	2.748	2.0	0.0	26.3	7.0	0.0	InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3+,8-7+	ZYNYTTXGMNCKDP-DYWGDJMRSA-N	C/C=C/CC/C=C/CCC(=O)OC
NPC120621	3,6-Di-O-Galloyl-Beta-D-Glucose	[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL224536	44421782	484.09	-1.566	-0.136	0.158	14.0	9.0	243.9	7.0	3.0	InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17+,20-/m1/s1	LRSHPKZSGRNHIX-MAECAPAWSA-N	O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O
NPC120625	LCCGCXCFZHBCJT-TUAHSIHMSA-N	n.a.	n.a.	n.a.	420.25	-4.625	3.629	3.8	6.0	2.0	85.22	16.0	0.0	InChI=1S/C24H36O6/c1-5-7-10-16-21(26)24(30-19-14-13-18-23(27)29-4)22(28-3)17-12-9-8-11-15-20(25)6-2/h6,12,17,20-22,24-26H,2,5,7,10,13-14,16,18-19H2,1,3-4H3/b17-12+/t20-,21-,22-,24-/m0/s1	LCCGCXCFZHBCJT-TUAHSIHMSA-N	CCCCC[C@@H]([C@@H]([C@H](/C=C/C#CC#C[C@H](C=C)O)OC)OCCCCC(=O)OC)O
NPC12063	SGVIOKXMBPTKTD-LSUNSJSKSA-N	n.a.	n.a.	n.a.	386.16	-1.304	0.295	-0.091	9.0	4.0	127.07	8.0	2.0	InChI=1S/C18H26O9/c1-23-11-7-10(8-12(24-2)17(11)25-3)5-4-6-26-18-16(22)15(21)14(20)13(9-19)27-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1	SGVIOKXMBPTKTD-LSUNSJSKSA-N	COc1cc(/C=C/CO[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)cc(c1OC)OC
NPC120633	OCYSKJMKPXUCTA-KNBYKECDSA-N	n.a.	CHEMBL3600413	n.a.	680.2	-3.89	3.801	6.578	9.0	8.0	171.07	4.0	9.0	InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-31(36)49)37-34(20-3-9-24(44)10-4-20)39-30(38(33)37)18-32-40(41(39)50)35(22-13-26(46)15-27(47)14-22)42(51-32)21-5-11-25(45)12-6-21/h1-18,33-35,37-38,42-50H/t33-,34+,35+,37+,38+,42-/m1/s1	OCYSKJMKPXUCTA-KNBYKECDSA-N	Oc1ccc(cc1)[C@@H]1c2c(O)c3c(cc2[C@@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)O[C@@H]([C@H]3c1cc(O)cc(c1)O)c1ccc(cc1)O
NPC120635	RHGKLRLOHDJJDR-SCSAIBSYSA-N	n.a.	n.a.	7004911	175.1	-1.378	-1.554	-3.609	6.0	6.0	118.44	6.0	0.0	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1	RHGKLRLOHDJJDR-SCSAIBSYSA-N	C(C[C@H](C(=O)O)N)CNC(=N)O
NPC120636	HLOYODWMNGTCGH-JVGXHWGJSA-N	n.a.	n.a.	16203171	562.15	-3.94	2.46	3.105	11.0	9.0	200.53	4.0	6.0	InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29-/m0/s1	HLOYODWMNGTCGH-JVGXHWGJSA-N	c1cc(c(cc1[C@H]1[C@H](Cc2c(cc(cc2O)O)O)Oc2cc(c3C[C@@H]([C@H](c4ccc(c(c4)O)O)Oc3c12)O)O)O)O
NPC120638	Daurichromene A	(2R)-2-[(3E)-7-hydroxy-4,8-dimethylnona-3,8-dienyl]-2,7-dimethylchromen-5-ol	CHEMBL487206	10043035	342.22	-4.652	4.296	4.849	3.0	2.0	49.69	7.0	2.0	InChI=1S/C22H30O3/c1-15(2)19(23)9-8-16(3)7-6-11-22(5)12-10-18-20(24)13-17(4)14-21(18)25-22/h7,10,12-14,19,23-24H,1,6,8-9,11H2,2-5H3/b16-7+/t19?,22-/m1/s1	WZLRGCNVNAHRNP-HKXAYFEUSA-N	C/C(=C\CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/CCC(C(=C)C)O
NPC120639	UCQGYGZMFYUAGY-UHFFFAOYSA-N	n.a.	n.a.	16081684	332.09	-3.236	2.426	2.469	7.0	1.0	87.36	4.0	3.0	InChI=1S/C17H16O7/c1-20-13-11-12(19)10-8(18)6-5-7-9(10)24-14(11)16(22-3)17(23-4)15(13)21-2/h5-7,18H,1-4H3	UCQGYGZMFYUAGY-UHFFFAOYSA-N	COc1c2c(=O)c3c(cccc3oc2c(c(c1OC)OC)OC)O
NPC120649	LQJBNNIYVWPHFW-QXMHVHEDSA-N	n.a.	n.a.	5282767	310.29	-3.238	3.704	7.036	2.0	1.0	37.3	17.0	0.0	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-	LQJBNNIYVWPHFW-QXMHVHEDSA-N	CCCCCCCCCC/C=C\CCCCCCCC(=O)O
NPC12065	JKIKMDJRHDXNEW-FKFQURJGSA-N	n.a.	n.a.	n.a.	372.08	-4.206	1.632	1.557	8.0	3.0	118.59	3.0	4.0	InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16-/m0/s1	JKIKMDJRHDXNEW-FKFQURJGSA-N	C[C@H]1C[C@H]2[C@H](CC=C1[C@H](C[C@@H](C)O)OC(=O)C)C(=C)C(=O)O2
NPC120662	VFBXOXMDEZSTGF-GFABKKOPSA-N	n.a.	n.a.	n.a.	590.38	-4.629	3.233	4.255	8.0	2.0	127.2	10.0	4.0	InChI=1S/C34H54O8/c1-9-21(37)16-27(38)42-22-17-25-33(7)15-12-23-31(5,10-2)13-11-14-32(23,6)24(33)18-26(41-20(4)36)34(25,8)29(30(39)40)28(22)19(3)35/h21-26,28-29,37H,9-18H2,1-8H3,(H,39,40)/t21-,22+,23-,24+,25-,26-,28+,29+,31-,32-,33+,34+/m0/s1	VFBXOXMDEZSTGF-GFABKKOPSA-N	CC[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@](C)(CC)CCC[C@]4(C)[C@H]3C[C@@H]([C@]2(C)[C@H]([C@@H]1C(=O)C)C(=O)O)OC(=O)C)O
NPC120664	XKVBAMSBWAVUFF-YZAHESNCSA-N	n.a.	n.a.	n.a.	454.31	-5.004	5.091	6.564	4.0	1.0	55.76	2.0	5.0	InChI=1S/C29H42O4/c1-17-14-20(31)15-19-16-23-28(6)11-8-21-26(3,4)24(32-18(2)30)10-12-27(21,5)22(28)9-13-29(23,7)33-25(17)19/h14-15,21-24,31H,8-13,16H2,1-7H3/t21-,22-,23-,24-,27-,28+,29-/m0/s1	XKVBAMSBWAVUFF-YZAHESNCSA-N	Cc1cc(cc2C[C@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@]3(C)Oc12)OC(=O)C)O
NPC120671	(6R)-6-[(5R)-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-6H-Furo[3,4-G][1,3]Benzodioxol-8-One	(6R)-6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one	CHEMBL1437488	120698	367.11	-4.531	2.362	2.3	7.0	0.0	66.46	1.0	6.0	InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1	IYGYMKDQCDOMRE-QZTJIDSGSA-N	CN1CCc2c([C@@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1
NPC120682	BCEZIDSNVLRFIV-ANDRKTALSA-N	n.a.	n.a.	101926061	426.39	-6.796	5.559	7.621	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h11,20-22,24,31H,9-10,12-19H2,1-8H3/t20-,21-,22+,24+,26+,27+,28-,29+,30-/m0/s1	BCEZIDSNVLRFIV-ANDRKTALSA-N	C[C@H]1[C@H](CC[C@@H]2[C@]1(C)CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C)O
NPC120693	(E)-1,7-Bis(4-Hydroxyphenyl)Hept-6-En-3-One	(E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one	CHEMBL1270155	49831652	296.14	-2.948	3.085	2.938	3.0	2.0	57.53	7.0	2.0	InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,21-22H,2,4,7,10H2/b3-1+	PDFRZPRYDQDKCQ-HNQUOIGGSA-N	C(=C\c1ccc(cc1)O)/CCC(=O)CCc1ccc(cc1)O
NPC120699	AAGFPTSOPGCENQ-BHPKHCPMSA-N	n.a.	CHEMBL380909	21763818	246.17	-1.717	2.115	1.566	3.0	0.0	23.55	0.0	4.0	InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/p+1/t11-,12-,13-,15+/m1/s1	AAGFPTSOPGCENQ-BHPKHCPMSA-N	C1=CC(=O)N2C[C@H]3CCC[NH+]4CCC[C@H]([C@H]2C1)[C@H]34
NPC1207	CYIQXXCGDFOHBI-UGOFSEKNSA-N	n.a.	n.a.	n.a.	358.14	-4.935	2.482	3.079	6.0	0.0	70.43	1.0	7.0	InChI=1S/C20H22O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-3,7,9,11-16,18H,4-6,8H2,1H3/t9-,11-,12-,13-,14-,15-,16-,18-,19-,20-/m1/s1	CYIQXXCGDFOHBI-UGOFSEKNSA-N	C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3C[C@@H]3[C@H]([C@H]4[C@]41C[C@H](c1ccoc1)O[C@H]4O2)O3
NPC12070	Vismin	n.a.	CHEMBL467416	n.a.	392.2	-4.72	4.028	6.43	4.0	2.0	74.6	4.0	3.0	InChI=1S/C25H28O4/c1-14(2)6-8-25(9-7-15(3)4)18-12-17-10-16(5)11-19(26)22(17)24(29)23(18)20(27)13-21(25)28/h6-7,10-13,26,28-29H,8-9H2,1-5H3	YMNIXNKCFMKXSJ-UHFFFAOYSA-N	CC(=CCC1(CC=C(C)C)C(=CC(=O)c2c1cc1cc(C)cc(c1c2O)O)O)C
NPC120706	HHQSMLRBHWUMDI-CEHDGGNPSA-N	n.a.	n.a.	101967017	389.13	-7.233	3.67	4.684	6.0	0.0	57.23	2.0	6.0	InChI=1S/C35H50O20/c1-5-15-16(6-7-48-14(3)38)18(11-49-32(15)54-34-28(43)26(41)24(39)21(9-36)52-34)31(46)51-20-8-17-19(30(45)47-4)12-50-33(23(17)13(20)2)55-35-29(44)27(42)25(40)22(10-37)53-35/h5,11-13,15-17,20-29,32-37,39-44H,1,6-10H2,2-4H3/t13-,15+,16-,17+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32-,33-,34-,35-/m0/s1	HHQSMLRBHWUMDI-CEHDGGNPSA-N	C=C[C@@H]1[C@H](CCOC(=O)C)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O[C@H]1C[C@@H]2C(=CO[C@H]([C@@H]2[C@H]1C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC120710	IAXVXZLOCDEEHV-SOKBWVMISA-N	n.a.	n.a.	n.a.	400.26	-4.294	4.238	4.538	4.0	1.0	59.67	7.0	3.0	InChI=1S/C25H36O4/c1-6-17(2)23(27)29-22-11-13-24(4)20(9-8-19-12-14-28-15-19)18(3)7-10-21(24)25(22,5)16-26/h6,12,14-15,20-22,26H,3,7-11,13,16H2,1-2,4-5H3/b17-6-/t20-,21+,22-,24+,25-/m1/s1	IAXVXZLOCDEEHV-SOKBWVMISA-N	C/C=C(/C)\C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CCc3ccoc3)C(=C)CC[C@@H]2[C@@]1(C)CO
NPC120724	Jaborosalactone 1	n.a.	CHEMBL463045	10528114	464.22	-4.739	3.019	3.875	6.0	1.0	93.2	0.0	7.0	InChI=1S/C28H32O6/c1-13-15(3)28(34-23(13)31)22(30)14(2)17-8-9-18-16-11-21-26(33-21)10-6-7-20(29)25(26,5)19(16)12-27(28,32)24(17,18)4/h6-7,16,18-19,21,32H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26+,27+,28-/m0/s1	HUXPYRJEVUAXLN-YCEUDUMWSA-N	O=C1O[C@@]2(C(=C1C)C)C(=O)C(=C1[C@]3([C@]2(O)C[C@H]2[C@H]([C@@H]3CC1)C[C@@H]1[C@]3([C@]2(C)C(=O)C=CC3)O1)C)C
NPC120728	Ixerochinoside	[(2R,3S,4S,5R,6R)-6-[[(3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate	CHEMBL455771	11158258	692.25	-3.034	1.959	1.377	13.0	5.0	198.51	11.0	6.0	InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2/t24-,25-,26+,27+,30-,31+,32+,33-,34+,35+,37+/m0/s1	HMUFZGUGGDDWBV-ITNUQCNVSA-N	C=C1C[C@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](C[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)Cc2ccc(cc2)O)O1)O)O)O)OC(=O)Cc1ccc(cc1)O
NPC12073	DSAJORLEPQBKDA-AWEZNQCLSA-N	n.a.	n.a.	1268276	302.08	-4.282	2.685	2.8	6.0	3.0	96.22	2.0	3.0	InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1	DSAJORLEPQBKDA-AWEZNQCLSA-N	COc1cc(c2C(=O)C[C@@H](c3ccc(c(c3)O)O)Oc2c1)O
NPC120730	DCJPNTNENANUPC-UHFFFAOYSA-N	n.a.	n.a.	406189	500.16	-7.034	3.374	5.276	8.0	0.0	84.86	6.0	5.0	InChI=1S/C24H28N4O4S2/c1-31-21-17(15-13-25-23(33-15)27-9-5-3-6-10-27)20(30)22(32-2)18(19(21)29)16-14-26-24(34-16)28-11-7-4-8-12-28/h13-14H,3-12H2,1-2H3	DCJPNTNENANUPC-UHFFFAOYSA-N	COC1=C(c2cnc(N3CCCCC3)s2)C(=O)C(=C(c2cnc(N3CCCCC3)s2)C1=O)OC
NPC120736	RNORYGZHCHYTFY-UBSMTXPLSA-N	n.a.	n.a.	n.a.	376.12	-2.616	1.398	1.588	8.0	6.0	139.84	4.0	3.0	InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13-,14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36-/m0/s1	RNORYGZHCHYTFY-UBSMTXPLSA-N	C[C@@H](CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)C=C(C(=O)[C@@H](C)[C@@H]2C[C@H]3OC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC)C(C)(C)OC(=O)C
NPC120737	QRDSRFIUTJVJAD-IEOXRBHFSA-N	n.a.	n.a.	101493018	340.13	-5.563	3.115	3.646	5.0	0.0	69.67	2.0	4.0	InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3/t10?,20-/m0/s1	QRDSRFIUTJVJAD-IEOXRBHFSA-N	CC1COC2=C1C(=O)C(=O)c1c3CCC[C@@](C)(c3ccc21)C(=O)OC
NPC120744	CYAVXEPWXHEXAF-CYBMUJFWSA-N	n.a.	n.a.	n.a.	345.12	-3.708	3.139	3.724	7.0	0.0	76.11	4.0	4.0	InChI=1S/C18H19NO6/c1-9(20)25-18(2,3)13-7-11-15(21-4)10-5-6-12-16(23-8-22-12)14(10)19-17(11)24-13/h5-6,13H,7-8H2,1-4H3/t13-/m1/s1	CYAVXEPWXHEXAF-CYBMUJFWSA-N	CC(=O)OC(C)(C)[C@H]1Cc2c(c3ccc4c(c3nc2O1)OCO4)OC
NPC120746	DKIOHPQGBJCENG-IAUYEHMKSA-N	n.a.	n.a.	10006896	520.21	-5.556	4.167	4.773	8.0	0.0	81.68	7.0	5.0	InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25?/m0/s1	DKIOHPQGBJCENG-IAUYEHMKSA-N	C[C@H]1Cc2cc(c(c(c2-c2c(cc3c(c2OC)OCO3)C([C@H]1C)OC(=O)c1ccccc1)OC)OC)OC
NPC12075	IYLGZMTXKJYONK-OZZRQTCFSA-N	n.a.	n.a.	21596585	395.19	-2.465	1.591	1.822	8.0	1.0	102.37	3.0	3.0	InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20+/m1/s1	IYLGZMTXKJYONK-OZZRQTCFSA-N	CC[C@@]1(C[C@@H](C)[C@@](C)(C(=O)OCC2=CCN3CC[C@H]([C@@H]23)OC1=O)OC(=O)C)O
NPC120750	RNPNWXZHTQBCSB-XTLHZLKJSA-N	n.a.	n.a.	90689507	474.17	-2.059	0.167	0.593	12.0	7.0	203.44	11.0	2.0	InChI=1S/C21H30O12/c1-10(2)7-21(30,17(26)18(27)28)20(29)31-9-11-3-5-12(6-4-11)32-19-16(25)15(24)14(23)13(8-22)33-19/h3-6,10,13-17,19,22-26,30H,7-9H2,1-2H3,(H,27,28)/p-1/t13-,14-,15+,16-,17-,19-,21-/m1/s1	RNPNWXZHTQBCSB-XTLHZLKJSA-N	CC(C)C[C@@]([C@@H](C(=O)[O-])O)(C(=O)OCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC120753	YQHCFCAPVCHMAL-UHFFFAOYSA-N	n.a.	n.a.	5317772	500.35	-3.962	3.726	3.582	5.0	4.0	97.99	2.0	5.0	InChI=1S/C31H48O5/c1-18-14-31(7)19(20-15-28(4,25(35)36)24(34)16-27(18,20)3)8-9-22-26(2)12-11-23(33)29(5,17-32)21(26)10-13-30(22,31)6/h8,20-24,32-34H,1,9-17H2,2-7H3,(H,35,36)	YQHCFCAPVCHMAL-UHFFFAOYSA-N	C=C1CC2(C)C(=CCC3C4(C)CCC(C(C)(CO)C4CCC23C)O)C2CC(C)(C(CC12C)O)C(=O)O
NPC120761	FDRNGSFNNLJDMV-ZDIRVTBASA-N	n.a.	n.a.	11073289	1398.63	-2.529	-1.194	-0.947	33.0	18.0	518.27	19.0	11.0	InChI=1S/C64H102O33/c1-8-27(69)29-15-23(2)64(97-29)16-35(71)63(7)26-9-10-34-60(4,25(26)11-14-62(63,64)6)13-12-36(61(34,5)22-68)92-55-48(83)45(80)41(76)33(91-55)21-86-57-51(38(73)28(70)20-85-57)95-59-53(96-54-47(82)43(78)37(72)24(3)87-54)50(42(77)32(19-67)90-59)93-58-52(46(81)40(75)31(18-66)89-58)94-56-49(84)44(79)39(74)30(17-65)88-56/h23-24,28-34,36-59,65-68,70,72-84H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63-,64+/m1/s1	FDRNGSFNNLJDMV-ZDIRVTBASA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC(=O)[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC120773	SYSUVSWAEOKAPR-UAUVKVIMSA-N	n.a.	n.a.	n.a.	376.15	-2.684	1.538	1.735	7.0	3.0	112.66	4.0	4.0	InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-53)82-54-46(72)42(68)38(64)33(19-60)80-54/h8,22-25,27-55,59-73H,9-21H2,1-7H3/t22-,23-,24-,25-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50-,51-,52+,53+,54+,55-,56+,57+,58+/m0/s1	SYSUVSWAEOKAPR-UAUVKVIMSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]23C)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC120775	NSSALFVIQPAIQK-UHFFFAOYSA-N	n.a.	n.a.	61896	142.14	-2.31	2.647	3.155	1.0	1.0	20.23	6.0	0.0	InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3	NSSALFVIQPAIQK-UHFFFAOYSA-N	CCCCCCC=CCO
NPC120781	LQIRTDPVBLPFPL-HMCPGHOPSA-N	n.a.	n.a.	n.a.	902.37	-2.614	1.537	0.568	20.0	9.0	288.85	17.0	7.0	InChI=1S/C44H58N2O18/c1-5-20-22(26(39(55)57-3)18-59-41(20)63-43-37(53)35(51)33(49)30(16-47)61-43)11-13-46-14-12-24-23-9-7-8-10-28(23)45-32(24)29(46)15-25-21(6-2)42(60-19-27(25)40(56)58-4)64-44-38(54)36(52)34(50)31(17-48)62-44/h5-10,18-22,25,29-31,33-38,41-45,47-54H,1-2,11-17H2,3-4H3/t20-,21-,22+,25+,29+,30+,31+,33+,34+,35-,36-,37+,38+,41+,42+,43-,44-/m0/s1	LQIRTDPVBLPFPL-HMCPGHOPSA-N	C=C[C@H]1[C@@H](CCN2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]2[C@H](C=C)[C@H](OC=C2C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=CO[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC120784	SRXDLJDZODAADY-UHFFFAOYSA-N	n.a.	n.a.	11259276	442.09	-4.258	1.841	1.757	10.0	2.0	137.8	5.0	4.0	InChI=1S/C22H18O10/c1-27-13-5-11-9(7-15(23)31-19(11)21(29-3)17(13)25)10-8-16(24)32-20-12(10)6-14(28-2)18(26)22(20)30-4/h5-8,25-26H,1-4H3	SRXDLJDZODAADY-UHFFFAOYSA-N	COc1cc2c(cc(=O)oc2c(c1O)OC)c1cc(=O)oc2c1cc(c(c2OC)O)OC
NPC120785	DJXMVWXPGNIAEZ-QGZVFWFLSA-N	n.a.	n.a.	10040533	301.17	-3.543	1.745	2.779	4.0	3.0	73.32	5.0	2.0	InChI=1S/C18H23NO3/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17(21)18(3,4)22/h5-8,10,17,19,21-22H,9H2,1-4H3/t17-/m1/s1	DJXMVWXPGNIAEZ-QGZVFWFLSA-N	CC(=CC(=O)c1ccc2c(c1)c(C[C@H](C(C)(C)O)O)c[nH]2)C
NPC120801	HPDZYSWVGJDTQF-SFYWSABLSA-N	n.a.	n.a.	101588132	738.42	-4.138	2.561	2.514	13.0	7.0	196.99	6.0	8.0	InChI=1S/C39H62O13/c1-18-28-26(52-39(18)12-7-20(15-40)17-47-39)14-25-23-6-5-21-13-22(8-10-37(21,3)24(23)9-11-38(25,28)4)49-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)19(2)48-35/h5,18-20,22-36,40-46H,6-17H2,1-4H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1	HPDZYSWVGJDTQF-SFYWSABLSA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O[C@@]21CC[C@@H](CO)CO2
NPC120828	ROVPHHLNVRMBKA-IUPBHXKESA-N	n.a.	n.a.	n.a.	252.14	-1.726	-0.224	1.256	4.0	0.0	60.44	2.0	2.0	InChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m1/s1	ROVPHHLNVRMBKA-IUPBHXKESA-N	CC1=C2[C@@H]([C@@H](CC[C@@]2(C)CCC1=O)C(=O)OC)O
NPC12084	DHXNDDNJEXEDPM-HWFUTELASA-N	n.a.	n.a.	n.a.	417.11	-1.989	-0.134	-0.356	10.0	5.0	166.38	4.0	3.0	InChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24)/t8-,10-,11+,12-,15-,16-/m1/s1	DHXNDDNJEXEDPM-HWFUTELASA-N	CC1(C)C(=CC(=O)C2=C1S[C@H](C(=N2)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC120840	Acetyl Oleanolic Acid	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL486822	151202	498.37	-5.373	5.198	7.104	4.0	1.0	63.6	3.0	5.0	InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1	RIXNFYQZWDGQAE-DFHVBEEKSA-N	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
NPC120852	Hanultarin	[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL479034	25147697	538.22	-4.565	3.599	3.872	9.0	4.0	134.91	14.0	3.0	InChI=1S/C30H34O9/c1-36-27-14-19(4-8-24(27)32)7-11-30(35)39-18-23(13-21-6-10-26(34)29(16-21)38-3)22(17-31)12-20-5-9-25(33)28(15-20)37-2/h4-11,14-16,22-23,31-34H,12-13,17-18H2,1-3H3/b11-7+/t22-,23-/m0/s1	YXLRFCDMMBITIW-ZDRWSHPDSA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@H](Cc1ccc(c(c1)OC)O)[C@@H](Cc1ccc(c(c1)OC)O)CO
NPC120857	Dichrostachine A	(4aR,8R,8aS)-8-[[(1R,3S,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione	CHEMBL1077840	44557088	618.28	-2.472	1.843	2.696	9.0	4.0	154.5	5.0	6.0	InChI=1S/C36H42O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-16,21-24,29,37-40H,2,6,8-10,13-14,17H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,35+,36-/m0/s1	DUHUEQDHHJOBJV-AOIUAGPTSA-N	COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)C)c1cc(=O)c2c(o1)cc(cc2O)O
NPC120858	NNTOBXLJHWUJOK-RKHBJWJHSA-N	n.a.	n.a.	11425333	254.19	-2.439	1.305	1.957	3.0	3.0	60.69	2.0	2.0	InChI=1S/C15H26O3/c1-10-13(17)7-6-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h4,10,12-13,16-18H,5-9H2,1-3H3/t10-,12-,13-,14-,15?/m1/s1	NNTOBXLJHWUJOK-RKHBJWJHSA-N	C[C@@H]1[C@@H](CCC2=CC[C@H](C[C@]12C)C(C)(CO)O)O
NPC120863	DSEMPJSEBYXTKS-HFUSNMKISA-N	n.a.	n.a.	101180848	738.29	-4.01	2.376	4.177	14.0	2.0	190.42	12.0	6.0	InChI=1S/C39H46O14/c1-20(40)48-25-19-47-38(7)28(25)29(51-34(44)23-14-10-8-11-15-23)31-37(6)26(18-27(49-21(2)41)39(31,46)53-38)36(4,5)32(43)30(50-22(3)42)33(37)52-35(45)24-16-12-9-13-17-24/h8-17,25-33,43,46H,18-19H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33+,37+,38-,39+/m1/s1	DSEMPJSEBYXTKS-HFUSNMKISA-N	CC(=O)O[C@@H]1CO[C@@]2(C)[C@@H]1[C@H]([C@@H]1[C@]3(C)[C@@H](C[C@H]([C@]1(O)O2)OC(=O)C)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)c1ccccc1
NPC120866	UCTWMZQNUQWSLP-UHFFFAOYSA-O	n.a.	n.a.	4102253	183.09	-2.031	-0.223	-0.813	4.0	4.0	72.72	3.0	1.0	InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1	UCTWMZQNUQWSLP-UHFFFAOYSA-O	C[NH2+]CC(c1ccc(c(c1)O)O)O
NPC120867	IZXYHAXVIZHGJV-ZJUUUORDSA-N	n.a.	n.a.	122485	154.14	-2.599	2.349	2.795	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10+/m1/s1	IZXYHAXVIZHGJV-ZJUUUORDSA-N	CC(C)[C@@H]1C=C[C@@](C)(CC1)O
NPC120872	SIGXVQKHJRGSMJ-OTZAXCGASA-N	n.a.	n.a.	n.a.	782.3	-3.373	0.07	1.096	18.0	6.0	271.34	12.0	6.0	InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)10-21(40)54-26-28-36-13-50-37(28,33(48)49-7)30(46)25(44)27(36)35(6)17(11-20(36)53-31(26)47)14(2)9-18(29(35)45)51-32-24(43)23(42)22(41)19(12-38)52-32/h9-10,14,17,19-20,22-28,30,32,38,41-44,46H,8,11-13H2,1-7H3/b16-10+/t14-,17+,19-,20-,22-,23+,24-,25-,26-,27-,28-,30+,32-,35+,36-,37+/m1/s1	SIGXVQKHJRGSMJ-OTZAXCGASA-N	CC/C(=C\C(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@]2(C)[C@@H](C[C@H]3OC1=O)[C@H](C)C=C(C2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC)/C(C)(C)OC(=O)C
NPC120876	MJHZRZBAUGHJOJ-RVJSRHHYSA-N	n.a.	n.a.	10953212	823.87	-4.953	1.693	1.717	15.0	12.0	240.29	8.0	6.0	InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11+,12+,17+,18-,21+,22-/m1/s1	MJHZRZBAUGHJOJ-RVJSRHHYSA-N	c1c(c(Br)[nH]c1C(=O)NC[C@@H]1[C@@H](CNC(=O)c2cc(c(Br)[nH]2)Br)[C@@H]([C@@]23[C@H]1[C@]1([C@H](NC(=N)N1)O[C@@H]2NC(=N)N3)O)O)Br
NPC12090	QFTQNXHKVZBJIU-UHFFFAOYSA-N	n.a.	n.a.	85777815	244.07	-3.205	2.653	2.807	4.0	2.0	66.76	3.0	2.0	InChI=1S/C14H12O4/c1-18-13-7-10(11(15)8-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3	QFTQNXHKVZBJIU-UHFFFAOYSA-N	COc1cc(c(cc1O)O)C(=O)c1ccccc1
NPC120900	MJWGWXGEAHRWOV-UHFFFAOYSA-N	n.a.	n.a.	233381	328.17	-5.439	4.057	5.407	4.0	0.0	48.67	7.0	2.0	InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3	MJWGWXGEAHRWOV-UHFFFAOYSA-N	CC(=CCCC(=CCOc1ccc2ccc(=O)oc2c1OC)C)C
NPC120902	IMDXRLLSWYZMEN-UHFFFAOYSA-N	n.a.	n.a.	101232217	522.3	-5.262	3.689	5.485	6.0	0.0	78.9	4.0	5.0	InChI=1S/C19H22O8S/c20-14(5-1-12-3-7-16(21)18(23)9-12)11-15(28(25,26)27)6-2-13-4-8-17(22)19(24)10-13/h3-4,7-10,15,21-24H,1-2,5-6,11H2,(H,25,26,27)	IMDXRLLSWYZMEN-UHFFFAOYSA-N	C(CC(=O)CC(CCc1ccc(c(c1)O)O)S(=O)(=O)O)c1ccc(c(c1)O)O
NPC120913	UILDYBOCDHOXTJ-NRLASKGDSA-N	n.a.	n.a.	n.a.	738.16	-3.509	2.286	4.405	15.0	10.0	256.29	6.0	8.0	InChI=1S/C47H78O18/c1-42(2)13-14-47(21-51)23(15-42)22-7-8-28-43(3)11-10-30(44(4,20-50)27(43)9-12-45(28,5)46(22,6)16-29(47)52)64-41-38(65-40-37(59)35(57)32(54)25(18-49)62-40)33(55)26(19-60-41)63-39-36(58)34(56)31(53)24(17-48)61-39/h7,23-41,48-59H,8-21H2,1-6H3/t23-,24+,25+,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44-,45+,46+,47+/m0/s1	UILDYBOCDHOXTJ-NRLASKGDSA-N	CC1(C)CC[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC120914	UXKOWMPKVXZERP-VWYCJHECSA-N	n.a.	n.a.	n.a.	210.13	-1.884	1.8	1.059	3.0	0.0	27.69	0.0	3.0	InChI=1S/C12H18O3/c1-12(2)14-6-8-5-11-9(3-4-13-11)10(8)7-15-12/h5,9-11H,3-4,6-7H2,1-2H3/t9-,10+,11+/m1/s1	UXKOWMPKVXZERP-VWYCJHECSA-N	CC1(C)OCC2=C[C@H]3[C@H](CCO3)[C@H]2CO1
NPC120924	6,7-Dimethoxy-3-(4-Methoxyphenyl)Chromen-4-One	6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one	CHEMBL12673	688655	312.1	-4.416	2.846	3.144	5.0	0.0	57.9	4.0	3.0	InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3	YHXIOAVHEXKZCQ-UHFFFAOYSA-N	COc1ccc(cc1)c1coc2cc(c(cc2c1=O)OC)OC
NPC120925	OTBAZAYHHTYKFG-UHFFFAOYSA-N	n.a.	n.a.	5319277	486.17	-4.08	3.567	5.34	7.0	4.0	108.61	1.0	6.0	InChI=1S/C29H26O7/c1-34-25-14-18-3-2-4-22(13-18)36-29-19(9-12-23(30)28(29)33)8-5-17-6-10-21(11-7-17)35-26-16-20(25)15-24(31)27(26)32/h2-4,6-7,9-13,15-16,25,30-33H,5,8,14H2,1H3	OTBAZAYHHTYKFG-UHFFFAOYSA-N	COC1Cc2cccc(c2)Oc2c(CCc3ccc(cc3)Oc3cc1cc(c3O)O)ccc(c2O)O
NPC120926	Germacrene D	(1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene	CHEMBL105432	5317570	204.19	-5.734	4.458	4.87	0.0	0.0	0.0	1.0	1.0	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1	GAIBLDCXCZKKJE-RXJOXMPGSA-N	C/C/1=C\CCC(=C)/C=C/[C@@H](CC1)C(C)C
NPC120942	CWLQUGTUXBXTLF-YFKPBYRVSA-N	n.a.	n.a.	643474	129.08	-0.616	-0.333	-2.188	3.0	1.0	40.54	1.0	1.0	InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1	CWLQUGTUXBXTLF-YFKPBYRVSA-N	CN1CCC[C@H]1C(=O)O
NPC120944	LJSQFQKUNVCTIA-WNWXXORZSA-N	n.a.	n.a.	143783	204.19	-4.835	4.523	4.986	0.0	0.0	0.0	0.0	2.0	InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3/i1D3,3D2	LJSQFQKUNVCTIA-WNWXXORZSA-N	C(C(SCC)([2H])[2H])([2H])([2H])[2H]
NPC120949	NQFIEVOKDJZASR-ZMWCUWFZSA-N	n.a.	n.a.	n.a.	446.19	-4.122	1.641	1.923	8.0	1.0	115.57	4.0	5.0	InChI=1S/C24H26N2O4/c27-20-10-13-9-15(17-12-23(13,29-20)18-3-2-8-26(17)18)21-16-6-5-14-11-24(16,30-22(21)28)19-4-1-7-25(14)19/h5-6,10,14-15,17-19H,1-4,7-9,11-12H2/t14-,15+,17+,18-,19-,23+,24+/m0/s1	NQFIEVOKDJZASR-ZMWCUWFZSA-N	C1C[C@H]2[C@@]34C[C@H](C=CC3=C([C@@H]3CC5=CC(=O)O[C@@]65C[C@H]3N3CCC[C@@H]63)C(=O)O4)N2C1
NPC120952	Diosmetin-7-O-Beta-D-Glucopyranosyl-(1->2)-6-O-Acetyl-Beta-D-Glucopyranosyl-(1->2)-[Alpha-Lrhamnopyranosyl-(1->6)]-Beta-D-Glucopyranoside	[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate	CHEMBL2336743	71717056	974.29	-2.414	-0.487	-0.501	26.0	13.0	402.57	15.0	7.0	InChI=1S/C42H54O26/c1-13-27(48)31(52)35(56)39(61-13)60-12-25-30(51)33(54)37(41(65-25)62-16-7-18(46)26-19(47)9-21(63-22(26)8-16)15-4-5-20(58-3)17(45)6-15)68-42-38(34(55)29(50)24(66-42)11-59-14(2)44)67-40-36(57)32(53)28(49)23(10-43)64-40/h4-9,13,23-25,27-43,45-46,48-57H,10-12H2,1-3H3/t13-,23+,24+,25+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-/m0/s1	BHUVDLGITGTMAI-KOZHEFPZSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc(O)c5c(c4)oc(cc5=O)c4ccc(c(c4)O)OC)O[C@@H]([C@H]([C@@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC120955	ZQEKBPUAGJKEQO-RTBHSVIDSA-N	n.a.	n.a.	10328784	1080.54	-2.599	-0.38	-0.799	24.0	14.0	375.52	12.0	10.0	InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21?,22?,23?,24?,25-,26-,27?,28-,29-,30-,31-,32?,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49-,50+,51-/m1/s1	ZQEKBPUAGJKEQO-RTBHSVIDSA-N	C[C@@H]1CC[C@@]2([C@@H](C)C3C(CC4C5C[C@H]([C@H]6CC(CC[C@]6(C)C5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1
NPC120968	3Beta,22Beta-Dihydroxyolean-12-En-29-Oic Acid	(2S,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid	CHEMBL513961	21603566	472.36	-4.101	4.481	5.081	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1	JTBGJQZJEYVBJZ-FVRJYRSZSA-N	O[C@@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O
NPC120972	BJEGXUXAAHPJOD-RRFGYMDUSA-N	n.a.	n.a.	n.a.	546.32	-4.278	4.234	4.055	8.0	4.0	133.52	9.0	4.0	InChI=1S/C28H50O8S/c1-17(16-29)7-6-8-18(2)22-14-23(36-37(33,34)35-5)25-20-13-24(31)28(32)15-19(30)9-12-27(28,4)21(20)10-11-26(22,25)3/h17-25,29-32H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,27+,28-/m0/s1	BJEGXUXAAHPJOD-RRFGYMDUSA-N	C[C@@H](CCC[C@@H](C)[C@H]1C[C@@H]([C@H]2[C@@H]3C[C@H]([C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)OS(=O)(=O)OC)CO
NPC120981	YYJZWLOTQILZLS-XEPVSIGGSA-N	n.a.	n.a.	5316668	613.33	-4.351	2.494	2.023	10.0	1.0	112.99	11.0	7.0	InChI=1S/C34H47NO9/c1-7-35-16-32(17-39-3)23(37)14-24(41-5)34-21-13-20-22(40-4)15-33(44-18(2)36,26(30(34)35)28(42-6)29(32)34)25(21)27(20)43-31(38)19-11-9-8-10-12-19/h8-12,20-30,37H,7,13-17H2,1-6H3/t20?,21?,22-,23?,24?,25?,26?,27?,28?,29?,30?,32-,33+,34?/m0/s1	YYJZWLOTQILZLS-XEPVSIGGSA-N	CCN1C[C@]2(COC)C(CC(C34C5CC6[C@H](C[C@@](C5C6OC(=O)c5ccccc5)(C(C(C23)OC)C14)OC(=O)C)OC)OC)O
NPC120982	(3R)-1,7-Bis-(3,4-Dihydroxyphenyl)-3-Heptanol	4-[(5R)-7-(3,4-dihydroxyphenyl)-5-hydroxyheptyl]benzene-1,2-diol	CHEMBL464363	10088141	332.16	-3.272	2.928	2.949	5.0	5.0	101.15	8.0	2.0	InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2/t15-/m1/s1	KCWHZHZEQUHBCW-OAHLLOKOSA-N	O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(c(c1)O)O
NPC120989	WZGCQIYOKDLWMF-IEGLVABNSA-N	n.a.	n.a.	100917666	483.28	-3.428	0.737	0.472	9.0	4.0	121.08	6.0	6.0	InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/p+1/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23+,24-,25+/m1/s1	WZGCQIYOKDLWMF-IEGLVABNSA-N	CC[NH+]1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6O)([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)O)OC)O)OC)O
NPC120994	DVTZXBWRHRFDEE-WQWZRYHASA-N	n.a.	CHEMBL469945	44581669	568.23	-2.204	1.718	0.909	10.0	3.0	159.96	5.0	6.0	InChI=1S/C28H40O10S/c1-13-9-20(36-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(37-23)24(31)21(38-39(33,34)35)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31H,5-12H2,1-4H3,(H,33,34,35)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1	DVTZXBWRHRFDEE-WQWZRYHASA-N	OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C[C@@H]([C@@H]3O)OS(=O)(=O)O)O2)C
NPC121001	1-[2,6-Dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-3-(4-Hydroxyphenyl)Propan-1-One	1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one	CHEMBL514177	6451798	436.14	-3.722	0.851	1.031	10.0	7.0	177.14	7.0	3.0	InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1	GSTCPEBQYSOEHV-QNDFHXLGSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC121012	TYDDWHVJHGIJCW-SNVBAGLBSA-N	n.a.	n.a.	n.a.	152.12	-1.289	1.374	2.232	1.0	1.0	20.23	4.0	0.0	InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3/t10-/m1/s1	TYDDWHVJHGIJCW-SNVBAGLBSA-N	C=CC(=CC[C@H](C(=C)C)O)C
NPC121017	XJWAAYKMTSFPQJ-UMNKZLHBSA-N	n.a.	n.a.	n.a.	1062.6	-2.942	2.423	2.886	21.0	13.0	336.83	15.0	8.0	InChI=1S/C53H90O21/c1-24(2)10-9-16-53(66,23-68-46-41(64)39(62)36(59)29(20-54)70-46)27-13-18-51(7)26(27)11-12-32-50(6)17-15-33(49(4,5)31(50)14-19-52(32,51)8)72-48-44(74-47-42(65)38(61)34(57)25(3)69-47)43(37(60)30(21-55)71-48)73-45-40(63)35(58)28(56)22-67-45/h10,25-48,54-66H,9,11-23H2,1-8H3/t25-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47+,48-,50+,51+,52+,53+/m0/s1	XJWAAYKMTSFPQJ-UMNKZLHBSA-N	CC(=CCC[C@@](CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)([C@@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@]3(C)CC[C@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC121019	QRAWNZPAPKCDDR-ZCFKNLEMSA-N	n.a.	n.a.	n.a.	432.25	-5.092	4.637	5.211	6.0	3.0	100.13	5.0	4.0	InChI=1S/C54H84O21/c1-11-24(2)43(65)71-34-20-52(10)51(9)16-12-29-49(6,7)32(72-46-42(35(58)26(57)22-68-46)74-45-41(64)38(61)36(59)27(21-55)69-45)14-15-50(29,8)30(51)13-17-53(52)31-18-48(4,5)19-33(54(31,34)47(66)75-53)73-44-40(63)39(62)37(60)28(70-44)23-67-25(3)56/h11,26-42,44-46,55,57-64H,12-23H2,1-10H3/b24-11-/t26-,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40-,41+,42-,44+,45-,46+,50+,51+,52-,53-,54-/m0/s1	QRAWNZPAPKCDDR-ZCFKNLEMSA-N	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C)[C@]3(C)CC[C@H]4C(C)(C)[C@@H](CC[C@@]4(C)[C@H]3CC[C@@]32[C@H]2CC(C)(C)C[C@H]([C@]12C(=O)O3)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](COC(=O)C)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC121020	DFBLQWGFTJWAOT-UHFFFAOYSA-N	n.a.	n.a.	11037550	270.09	-4.095	3.12	3.168	4.0	1.0	47.92	1.0	4.0	InChI=1S/C25H28O7/c1-5-13(2)21(28)20-22(29)16(11-17(26)25(3,4)31)24-19(23(20)30)15(12-18(27)32-24)14-9-7-6-8-10-14/h6-10,12-13,17,26,29-31H,5,11H2,1-4H3	DFBLQWGFTJWAOT-UHFFFAOYSA-N	CCC(C)C(=O)c1c(c(CC(C(C)(C)O)O)c2c(c(cc(=O)o2)c2ccccc2)c1O)O
NPC121022	KVMXBSSOCCPAOR-DMKPBYKFSA-N	n.a.	n.a.	n.a.	1210.63	-3.217	1.953	1.537	26.0	16.0	415.98	17.0	9.0	InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-51-46(73)41(68)37(64)28(19-59)78-51/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55+,56+,57-,58+/m1/s1	KVMXBSSOCCPAOR-DMKPBYKFSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@]2(C)[C@H]1[C@H](C[C@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@]21C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O)O1)O)O)O)C
NPC121030	SEBIKDIMAPSUBY-OQHQQNNESA-N	n.a.	n.a.	n.a.	976.38	-3.05	-2.001	-1.153	24.0	14.0	391.2	20.0	4.0	InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38+,41-,42-,43+,44-/m0/s1	SEBIKDIMAPSUBY-OQHQQNNESA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O1)O)O)O)/C=C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O1)O)O)O
NPC121036	AEVDRGYEHJFKLT-UXSGCWECSA-N	n.a.	CHEMBL3581582	n.a.	508.32	-5.21	4.937	6.807	5.0	0.0	77.51	8.0	3.0	InChI=1S/C32H44O5/c1-19(2)10-11-24-17-31(14-12-20(3)4)28(35)32(37-29(31)36,15-13-21(5)6)27(34)26-25(22(7)8)23(18-33)16-30(24,26)9/h10,12-13,18,22,24,26H,11,14-17H2,1-9H3/t24-,26+,30+,31+,32-/m0/s1	AEVDRGYEHJFKLT-UXSGCWECSA-N	CC(=CC[C@H]1C[C@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)[C@H]3C(=C(C[C@]13C)C=O)C(C)C)OC2=O)C
NPC12105	SLLCQEPKLKMZKP-CYBMUJFWSA-N	n.a.	n.a.	11687648	270.13	-3.88	3.493	3.48	3.0	1.0	38.69	5.0	2.0	InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3/t13-/m1/s1	SLLCQEPKLKMZKP-CYBMUJFWSA-N	C=C[C@H](c1ccccc1)c1cc(c(cc1OC)OC)O
NPC121051	QHOKXDBQIFVQBR-QJPTWQEYSA-N	n.a.	n.a.	11148221	297.16	-1.873	-0.018	0.687	6.0	4.0	91.18	5.0	2.0	InChI=1S/C12H16O2/c1-8-3-4-11(14)12(2)6-5-9(13)7-10(8)12/h5-6,10-11,14H,1,3-4,7H2,2H3/t10-,11+,12+/m0/s1	QHOKXDBQIFVQBR-QJPTWQEYSA-N	C=C1CC[C@H]([C@]2(C)C=CC(=O)C[C@@H]12)O
NPC121055	JHWFWLUAUPZUCP-UHFFFAOYSA-N	n.a.	n.a.	62752	126.07	-1.92	0.951	0.979	2.0	0.0	34.14	1.0	1.0	InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3	JHWFWLUAUPZUCP-UHFFFAOYSA-N	CCC1=C(C(=O)CC1)O
NPC121065	NPDDKBBDDWFVKH-CZNDPXEESA-N	n.a.	n.a.	n.a.	738.18	-5.19	1.873	3.337	17.0	0.0	211.79	18.0	4.0	InChI=1S/C36H34O17/c1-16(37)46-24-13-26(47-17(2)38)25-15-32(53-36(43)23-11-28(44-7)34(50-20(5)41)29(12-23)45-8)33(52-27(25)14-24)22-9-30(48-18(3)39)35(51-21(6)42)31(10-22)49-19(4)40/h9-14,32-33H,15H2,1-8H3/t32-,33-/m1/s1	NPDDKBBDDWFVKH-CZNDPXEESA-N	CC(=O)Oc1cc(c2C[C@H]([C@@H](c3cc(c(c(c3)OC(=O)C)OC(=O)C)OC(=O)C)Oc2c1)OC(=O)c1cc(c(c(c1)OC)OC(=O)C)OC)OC(=O)C
NPC121081	REANNYKUXJMZAD-JZSZQNKASA-N	n.a.	n.a.	102473624	522.21	-2.49	0.926	0.142	11.0	7.0	178.53	11.0	3.0	InChI=1S/C26H34O11/c1-34-18-8-15(7-17(30)11-18)6-16(12-28)19-9-14(4-3-5-27)10-20(35-2)25(19)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-4,7-11,16,21-24,26-33H,5-6,12-13H2,1-2H3/b4-3+/t16?,21-,22-,23+,24-,26+/m1/s1	REANNYKUXJMZAD-JZSZQNKASA-N	COc1cc(CC(CO)c2cc(/C=C/CO)cc(c2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)OC)cc(c1)O
NPC121091	FDIPAIOIWFYCSP-XXUILJQXSA-N	n.a.	n.a.	5318843	429.32	-4.073	3.411	3.609	4.0	3.0	63.93	0.0	6.0	InChI=1S/C27H43NO3/c1-14-10-22(30)25-15(2)18-6-7-19-20-5-4-16-11-17(29)8-9-27(16,3)24(20)26(31)23(19)21(18)13-28(25)12-14/h14-19,21-23,25-26,29-31H,4-13H2,1-3H3/t14-,15-,16-,17+,18?,19?,21-,22?,23?,25?,26?,27+/m1/s1	FDIPAIOIWFYCSP-XXUILJQXSA-N	C[C@@H]1CC(C2[C@H](C)C3CCC4C5=C(C(C4[C@@H]3CN2C1)O)[C@@]1(C)CC[C@@H](C[C@H]1CC5)O)O
NPC121098	alpha-Amorphene	n.a.	n.a.	n.a.	204.19	-5.104	4.71	6.266	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1	QMAYBMKBYCGXDH-KFWWJZLASA-N	CC(C)[C@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12
NPC121100	Dechlorodeploicin	2,4,8-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one	CHEMBL1079485	46879135	387.97	-7.244	3.819	5.674	5.0	1.0	64.99	1.0	3.0	InChI=1S/C16H11Cl3O5/c1-5-9-8(4-7(20)10(5)17)23-13-6(2)11(18)14(22-3)12(19)15(13)24-16(9)21/h4,20H,1-3H3	LSRZUHYIVQJJRO-UHFFFAOYSA-N	COc1c(Cl)c2OC(=O)c3c(Oc2c(c1Cl)C)cc(c(c3C)Cl)O
NPC121108	CGQNAFNBYGFLTH-SJMQMOBESA-N	n.a.	n.a.	636623	424.02	-4.609	4.055	4.443	3.0	0.0	35.53	6.0	1.0	InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-15-13(19)9-14(20)17(22-11(3)21)10-16(23-15)12(18)5-2/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6+/t12-,13+,14+,15+,16-,17+/m1/s1	CGQNAFNBYGFLTH-SJMQMOBESA-N	C#C/C=C/C[C@H]1[C@H](C[C@@H]([C@H](C[C@H]([C@@H](CC)Br)O1)OC(=O)C)Cl)Cl
NPC121111	UXOPDHZWKBJQBG-PCOOOABASA-N	n.a.	n.a.	n.a.	454.24	-0.823	1.123	0.738	11.0	0.0	101.53	12.0	2.0	InChI=1S/C20H38O11/c1-21-9-11-13(22-2)16(25-5)18(27-7)20(31-11)29-10-12-14(23-3)15(24-4)17(26-6)19(28-8)30-12/h11-20H,9-10H2,1-8H3/t11-,12-,13+,14+,15+,16+,17-,18-,19+,20-/m1/s1	UXOPDHZWKBJQBG-PCOOOABASA-N	COC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](OC)O2)OC)OC)OC)O1)OC)OC)OC
NPC121112	GDHGBLCXHRSFRM-DKHWYZDHSA-N	n.a.	n.a.	n.a.	513.85	-5.424	3.848	5.053	2.0	0.0	18.46	1.0	2.0	InChI=1S/C16H18Br3ClO2/c1-10-16(2)15(19)9-13(18)14(22-16)8-11(20)5-6-12(21-10)4-3-7-17/h4-7,10-12,15H,8-9H2,1-2H3/b6-5+/t3-,10+,11+,12-,15+,16-/m1/s1	GDHGBLCXHRSFRM-DKHWYZDHSA-N	C[C@H]1[C@]2(C)[C@H](CC(=C(C[C@H](/C=C/[C@@H](C=C=CBr)O1)Cl)O2)Br)Br
NPC121115	3,3',5-Trihydroxy-2'-Methoxy-Bibenzyl	5-[2-(3-hydroxy-2-methoxyphenyl)ethyl]benzene-1,3-diol	CHEMBL474811	44156958	260.1	-2.407	3.201	2.761	4.0	3.0	69.92	4.0	2.0	InChI=1S/C15H16O4/c1-19-15-11(3-2-4-14(15)18)6-5-10-7-12(16)9-13(17)8-10/h2-4,7-9,16-18H,5-6H2,1H3	FNNQAZPVTHKZOI-UHFFFAOYSA-N	COc1c(cccc1O)CCc1cc(cc(c1)O)O
NPC121126	HKFFFIWYFPSUML-GUFUGUNKSA-N	n.a.	n.a.	6325048	462.08	-3.967	0.431	0.59	12.0	7.0	203.42	3.0	5.0	InChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13-,16-,17+,18-,21-/m1/s1	HKFFFIWYFPSUML-GUFUGUNKSA-N	c1c(cc2c(c1O)c1c(c3cc(c(cc3o1)O)O)c(=O)o2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC121133	RRIVQXPGYSPESH-UHFFFAOYSA-N	n.a.	n.a.	5320957	278.17	-6.279	4.445	5.74	1.0	0.0	9.23	5.0	2.0	InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39)	RRIVQXPGYSPESH-UHFFFAOYSA-N	Cc1cc2C(c3cc(cc(c3C(=O)c2c(c1)O)O)O)C1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)O
NPC121137	AZOSEFFSTFSOBN-UHFFFAOYSA-N	n.a.	n.a.	5316600	522.36	-3.189	1.714	2.661	7.0	4.0	132.13	9.0	3.0	InChI=1S/C17H14O5/c1-9-14(19)13-11(18)8-12(10-6-4-3-5-7-10)22-17(13)15(20)16(9)21-2/h3-8,19-20H,1-2H3	AZOSEFFSTFSOBN-UHFFFAOYSA-N	Cc1c(c2c(=O)cc(c3ccccc3)oc2c(c1OC)O)O
NPC121150	ONVABDHFQKWOSV-GAIHSPJBSA-N	n.a.	n.a.	91746569	272.25	-5.806	4.593	5.965	0.0	0.0	0.0	0.0	4.0	InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16?,17?,19+,20+/m0/s1	ONVABDHFQKWOSV-GAIHSPJBSA-N	C=C1C[C@]23CCC4C(C)(C)CCC[C@@]4(C)C3CC[C@H]1C2
NPC121151	NXJMINIPVKJRHD-KFYUWAKTSA-N	n.a.	n.a.	n.a.	912.51	-3.837	2.472	2.945	17.0	10.0	274.75	9.0	8.0	InChI=1S/C47H76O17/c1-22-30(51)33(54)35(56)38(60-22)63-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,17-15-45(23,46)6)41(58)64-39-36(57)34(55)32(53)26(19-48)61-39/h8,22,24-40,48-57H,9-21H2,1-7H3/t22-,24+,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,43-,44-,45+,46+,47+/m0/s1	NXJMINIPVKJRHD-KFYUWAKTSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H](CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(CC[C@@]32C)C(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)[C@]1(C)CO)O)O)O)O)O
NPC121158	Rotundifuran	[(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate	CHEMBL2391697	9841926	362.25	-4.995	4.363	4.689	4.0	1.0	59.67	5.0	3.0	InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1	QKHCQFQIJKXMOE-UGFIEOPBSA-N	CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1
NPC12116	DBOBHAFGEZXWTC-UHFFFAOYSA-N	n.a.	n.a.	n.a.	224.07	-2.332	1.203	1.435	5.0	0.0	53.99	3.0	2.0	InChI=1S/C11H12O5/c1-6(12)7-4-8(13-2)10(14-3)11-9(7)15-5-16-11/h4H,5H2,1-3H3	DBOBHAFGEZXWTC-UHFFFAOYSA-N	CC(=O)c1cc(c(c2c1OCO2)OC)OC
NPC121162	OFMXGFHWLZPCFL-ACRUQRPVSA-N	n.a.	n.a.	15559350	426.39	-6.703	5.437	7.461	1.0	0.0	17.07	0.0	5.0	InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24-,26-,27-,28+,29-,30+/m1/s1	OFMXGFHWLZPCFL-ACRUQRPVSA-N	C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
NPC121171	BHSFXHMEMNALHW-RGCXKDKSSA-N	n.a.	n.a.	n.a.	174.1	-2.248	2.65	2.338	1.0	1.0	20.23	2.0	1.0	InChI=1S/C20H20O12/c21-10-3-1-8(2-4-10)19(29)32-20-17(27)16(26)15(25)13(31-20)7-30-18(28)9-5-11(22)14(24)12(23)6-9/h1-6,13,15-17,20-27H,7H2/t13-,15-,16+,17-,20+/m1/s1	BHSFXHMEMNALHW-RGCXKDKSSA-N	c1cc(ccc1C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O)O
NPC12118	FSLPMRQHCOLESF-KWIXFHDXSA-N	n.a.	n.a.	n.a.	426.39	-6.986	5.945	7.644	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22-,23-,24-,25+,27-,28+,29-,30-/m1/s1	FSLPMRQHCOLESF-KWIXFHDXSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@H]5CC[C@@]34C)O)[C@@H]2[C@H]1C
NPC121190	STUHTMZZIAHJOI-DRBOTFBFSA-N	n.a.	n.a.	n.a.	512.35	-4.754	4.381	5.825	5.0	1.0	80.67	7.0	4.0	InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)22-14-17-31(7)23-12-13-25-29(4,5)26(34)15-16-30(25,6)24(23)18-27(32(22,31)8)37-21(3)33/h11,19,22,25,27H,9-10,12-18H2,1-8H3,(H,35,36)/b20-11-/t19-,22-,25+,27+,30-,31+,32+/m1/s1	STUHTMZZIAHJOI-DRBOTFBFSA-N	C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C)C3=C(C[C@@H]([C@]12C)OC(=O)C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
NPC121205	KKNUBUWZXRGNFT-VWZNELNQSA-N	n.a.	n.a.	n.a.	940.47	-4.441	2.252	2.789	19.0	5.0	238.21	11.0	9.0	InChI=1S/C47H72O19/c1-21-41(64-36-17-31(55-7)43(23(3)60-36)66-45-40(52)39(51)38(50)32(18-48)63-45)29(49)15-34(58-21)65-42-22(2)59-35(16-30(42)54-6)61-26-12-13-46(4)25(14-26)9-10-27-28(46)11-8-24-19-56-47(5)37(24)33(20-57-47)62-44(27)53/h9,19,21-23,26-43,45,48-52H,8,10-18,20H2,1-7H3/t21-,22-,23-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,45+,46+,47+/m1/s1	KKNUBUWZXRGNFT-VWZNELNQSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CCC2=CO[C@]4(C)[C@H]2[C@@H](CO4)OC3=O)C1)O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC121208	QKYZHMPSCAJJNT-GFCCVEGCSA-N	n.a.	n.a.	11107208	232.15	-4.233	3.684	4.12	2.0	0.0	26.3	2.0	2.0	InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1	QKYZHMPSCAJJNT-GFCCVEGCSA-N	Cc1cccc(C)c1C[C@@H]1CC(=O)OC1(C)C
NPC121236	KNDDWJXDRIODRW-UHFFFAOYSA-N	n.a.	n.a.	5319696	452.18	-3.381	3.508	5.701	7.0	4.0	120.36	7.0	3.0	InChI=1S/C26H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,27-29,31H,3,7,10H2,1-2,4-5H3	KNDDWJXDRIODRW-UHFFFAOYSA-N	CC(=CCC(Cc1c(cc(c2c(=O)c(c(c3ccc(cc3O)O)oc12)O)OC)O)C(=C)C)C
NPC121241	AZVYLZYXTPBVOS-SCSAIBSYSA-N	n.a.	n.a.	n.a.	251.1	-2.965	-0.703	-1.329	8.0	4.0	127.62	2.0	2.0	InChI=1S/C10H13N5O3/c1-3-4(16)5-9(18)15(2)7-6(12-5)8(17)14-10(11)13-7/h4,16H,3H2,1-2H3,(H3,11,13,14,17)/t4-/m1/s1	AZVYLZYXTPBVOS-SCSAIBSYSA-N	CC[C@H](c1c(=O)n(C)c2c(c(nc(=N)[nH]2)O)n1)O
NPC121243	4-(1-Geranyloxy)-2,6,Trihydroxyacetophenone	1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-2-hydroxyethanone	CHEMBL258395	44448130	320.16	-3.365	3.332	4.394	5.0	3.0	86.99	8.0	1.0	InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-14-9-15(20)18(16(21)10-14)17(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+	HRBQGYXWJRGACU-NTUHNPAUSA-N	CC(=CCC/C(=C/COc1cc(c(c(c1)O)C(=O)CO)O)/C)C
NPC121255	JKIHLSTUOQHAFF-CLFYSBASSA-N	n.a.	n.a.	13923918	319.21	-3.418	3.451	3.097	4.0	2.0	58.56	11.0	1.0	InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7-	JKIHLSTUOQHAFF-CLFYSBASSA-N	CC(C)/C=C\CCCCCC(=NCc1ccc(c(c1)OC)O)O
NPC121259	1-(2,6-Dihydroxyphenyl)Dodecan-1-One	1-(2,6-dihydroxyphenyl)dodecan-1-one	CHEMBL1528835	365016	292.2	-3.726	4.42	6.742	3.0	2.0	57.53	11.0	1.0	InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(20)13-11-14-17(18)21/h11,13-14,20-21H,2-10,12H2,1H3	WPFIJMIBEGNIHW-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)c1c(cccc1O)O
NPC121260	YTEIBWLHCKUPNQ-BEDNPZBZSA-N	n.a.	n.a.	21672113	670.24	-5.169	3.981	4.988	10.0	3.0	140.98	7.0	4.0	InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1	YTEIBWLHCKUPNQ-BEDNPZBZSA-N	C[C@@H](CC[C@@H](c1ccc(c(c1)O)Br)OC)[C@@H]1[C@@H](C)[C@@H]2C[C@]3(C(C)(C)C[C@@H](C)[C@@](CC(=O)O[C@H](CC(=O)O2)[C@@H](C)O)(O)O3)O1
NPC121263	KDJGEXAPDZNXSD-SDQBBNPISA-N	n.a.	n.a.	5317994	413.2	-0.743	0.25	0.687	9.0	3.0	136.35	9.0	2.0	InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-	KDJGEXAPDZNXSD-SDQBBNPISA-N	C/C=C(/C)\C(=O)OC1CCN2(=O)CC=C(COC(=O)C(C(C)O)(C(C)(C)O)O)C12
NPC121264	QDRZXFIVQYPSTN-IHLOFXLRSA-N	n.a.	n.a.	5321907	578.28	-3.759	3.718	5.848	7.0	3.0	83.42	2.0	10.0	InChI=1S/C36H38N2O5/c1-38-13-11-24-19-34(42-3)36(40)28-18-25-17-23-10-12-37-29(27(23)20-32(25)41-2)14-22-6-9-31(39)33(16-22)43-26-7-4-21(5-8-26)15-30(38)35(24)28/h4-9,16-17,19-20,29-30,37,39-40H,10-15,18H2,1-3H3/t29-,30+/m1/s1	QDRZXFIVQYPSTN-IHLOFXLRSA-N	CN1CCc2cc(c(c3Cc4cc5CCN[C@H](Cc6ccc(c(c6)Oc6ccc(cc6)C[C@H]1c23)O)c5cc4OC)O)OC
NPC121268	Proliferin B	n.a.	CHEMBL1927844	46217847	832.33	-4.184	1.847	4.524	15.0	0.0	193.33	18.0	6.0	InChI=1S/C45H52O15/c1-10-33(50)56-36-34-37(55-26(3)47)44-24-53-43(9,35(44)31(41(6,7)58-27(4)48)21-22-32(44)54-25(2)46)40(57-38(51)29-17-13-11-14-18-29)45(34,59-28(5)49)23-42(36,8)60-39(52)30-19-15-12-16-20-30/h11-22,31-32,34-37,40H,10,23-24H2,1-9H3/t31-,32+,34+,35-,36+,37+,40+,42+,43+,44+,45+/m0/s1	KAOAKQUGRHFFFM-IPTJDTAJSA-N	CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]34CO[C@@]([C@H]([C@]2(C[C@@]1(C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1)([C@@H]4[C@H](C=C[C@H]3OC(=O)C)C(OC(=O)C)(C)C)C
NPC121270	KEAZWUZFBSXOMV-XJZKHKOHSA-N	n.a.	n.a.	12943207	410.35	-6.099	6.8	6.972	1.0	0.0	17.07	6.0	4.0	InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,18-21,24-27H,7-9,12-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1	KEAZWUZFBSXOMV-XJZKHKOHSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
NPC121272	Sinaspirolide	n.a.	CHEMBL519465	44575264	392.2	-5.433	5.161	5.483	4.0	0.0	52.6	4.0	5.0	InChI=1S/C25H28O4/c1-3-5-14-20-24-16-10-6-9-15-23(24,22(27)28-20)19(11-4-2)25(24)18-13-8-7-12-17(18)21(26)29-25/h7-9,12-15,19H,3-6,10-11,16H2,1-2H3/b20-14-	WXOFSAKMVZUYNE-ZHZULCJRSA-N	CCC/C=C/1\OC(=O)C23C1(CCCC=C2)C1(C3CCC)OC(=O)c2c1cccc2
NPC121275	7'-O-Demethylisocephaeline	(1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol	CHEMBL519546	10884902	452.27	-1.946	3.626	3.381	6.0	3.0	74.19	5.0	5.0	InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1	HGQNZTBYUKKJLH-CQOCVSQPSA-N	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1NCCc2c1cc(O)c(c2)O)cc(c(c3)OC)OC
NPC121277	KVTOPOITUALWOF-UYAOXDASSA-N	n.a.	n.a.	12114762	314.19	-5.767	4.05	4.693	3.0	1.0	54.37	1.0	3.0	InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,18,21H,6-8H2,1-5H3/t18-,20-/m1/s1	KVTOPOITUALWOF-UYAOXDASSA-N	CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O
NPC121290	(-)-Epicatechin-5-O-Beta-D-Glucosyl-3-Benzoate	[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] benzoate	CHEMBL473673	10392940	556.16	-3.851	1.277	1.839	12.0	7.0	195.6	7.0	5.0	InChI=1S/C28H28O12/c29-12-22-23(33)24(34)25(35)28(40-22)39-20-10-15(30)9-19-16(20)11-21(38-27(36)13-4-2-1-3-5-13)26(37-19)14-6-7-17(31)18(32)8-14/h1-10,21-26,28-35H,11-12H2/t21-,22-,23-,24+,25-,26-,28-/m1/s1	BZAMUAIUOGNDPV-FITCNNEASA-N	OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C[C@@H](OC(=O)c2ccccc2)[C@H](O3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC121307	FYXXJXKLTCPPHW-UHFFFAOYSA-N	n.a.	n.a.	13795010	352.09	-3.83	2.535	3.497	6.0	3.0	104.04	2.0	4.0	InChI=1S/C5H7NO/c1-7-5-3-2-4-6-5/h2-4,6H,1H3	FYXXJXKLTCPPHW-UHFFFAOYSA-N	COc1ccc[nH]1
NPC121314	BIDZUBPUXBOEDD-BUINCNPSSA-N	n.a.	n.a.	n.a.	273.17	-2.441	3.082	3.344	3.0	1.0	32.7	4.0	2.0	InChI=1S/C17H23NO2/c1-13-4-9-16(20-3)12-17(13)18(2)11-10-14-5-7-15(19)8-6-14/h4-8,10-11,16-17,19H,9,12H2,1-3H3/b11-10-/t16-,17-/m0/s1	BIDZUBPUXBOEDD-BUINCNPSSA-N	CC1=CC[C@@H](C[C@@H]1N(C)/C=C\c1ccc(cc1)O)OC
NPC121319	FQTWUNWPYHHEKJ-YHBROIRLSA-N	n.a.	n.a.	n.a.	418.16	-3.403	1.453	0.708	8.0	2.0	102.44	9.0	4.0	InChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18-,21-,22+/m1/s1	FQTWUNWPYHHEKJ-YHBROIRLSA-N	COc1cc(cc(c1c1c(cc(cc1OC)[C@@H]([C@H]1CO1)O)OC)OC)[C@H]([C@H]1CO1)O
NPC121320	CMOLUFWHADIFGS-JSZVBBEDSA-N	n.a.	n.a.	n.a.	568.43	-4.685	4.578	6.358	2.0	1.0	32.76	10.0	3.0	InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23-,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1	CMOLUFWHADIFGS-JSZVBBEDSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(\C)/C=C\C1=C(C)CCCC1(C)C
NPC121322	ITYNGVSTWVVPIC-NDKCEZKHSA-N	n.a.	n.a.	177445	204.19	-5.19	4.978	5.432	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m0/s1	ITYNGVSTWVVPIC-NDKCEZKHSA-N	C=C1CC[C@H]2[C@@H]([C@H]3[C@@H](C)CC[C@H]13)C2(C)C
NPC121327	Pterocellin E	8-methoxy-6-[8-methoxy-1-(2-methylpropyl)-5,7-dioxopyrido[4,3-b]indolizin-6-yl]-1-(2-methylpropyl)pyrido[4,3-b]indolizine-5,7-dione	CHEMBL403030	24770105	566.22	-4.636	2.243	4.269	10.0	4.0	133.46	5.0	6.0	InChI=1S/C32H30N4O6/c1-15(2)11-19-25-17(7-9-33-19)29(37)27-23(31(39)21(41-5)13-35(25)27)24-28-30(38)18-8-10-34-20(12-16(3)4)26(18)36(28)14-22(42-6)32(24)40/h7-10,13-16H,11-12H2,1-6H3	LYLGSTUCVSNTAR-UHFFFAOYSA-N	CC(C)Cc1c2-n3cc(c(=O)c(c4c5C(=O)c6ccnc(CC(C)C)c6-n5cc(c4=O)OC)c3C(=O)c2ccn1)OC
NPC121332	IXYSMBBIFVNPAB-UHFFFAOYSA-N	n.a.	n.a.	71373292	492.49	-6.657	5.699	12.052	2.0	0.0	34.14	30.0	0.0	InChI=1S/C33H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-33(35)31-32(34)29-27-25-23-21-12-10-8-6-4-2/h3-31H2,1-2H3	IXYSMBBIFVNPAB-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC
NPC121333	Dabinol	n.a.	CHEMBL465761	44593485	426.13	-4.098	2.579	2.408	8.0	2.0	103.68	4.0	5.0	InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3/t16-,20-,23-/m1/s1	MYQAATJJIDGOMQ-AYPBNUJASA-N	C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(c(cc4[C@@]2(C3=O)O)OC)OC)O1
NPC121346	GSZHLMQLGPEBEJ-PSYZRBJFSA-N	n.a.	n.a.	n.a.	434.14	-1.12	-1.075	-1.441	12.0	7.0	187.76	6.0	3.0	InChI=1S/C18H26O12/c1-26-10-4-7(2-3-8(10)19)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)9(20)5-27-17/h2-4,9,11-25H,5-6H2,1H3/t9-,11-,12+,13-,14+,15-,16-,17-,18-/m1/s1	GSZHLMQLGPEBEJ-PSYZRBJFSA-N	COc1cc(ccc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC121354	ICBHXKIMYNFEIB-UHFFFAOYSA-N	n.a.	n.a.	179447	268.04	-3.724	2.016	3.393	5.0	2.0	91.67	1.0	3.0	InChI=1S/C15H8O5/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,16H,(H,19,20)/p-1	ICBHXKIMYNFEIB-UHFFFAOYSA-N	c1ccc2c(c1)C(=O)c1cc(cc(c1C2=O)[O-])C(=O)O
NPC121362	DXRXYPLZQXGUBC-SFHVURJKSA-N	n.a.	n.a.	101863378	498.3	-4.377	3.026	4.662	6.0	2.0	93.06	2.0	6.0	InChI=1S/C18H16O7/c1-23-13-5-10-9(15(21)16(13)24-2)6-18(10)7-25-12-4-8(19)3-11(20)14(12)17(18)22/h3-5,19-21H,6-7H2,1-2H3/t18-/m0/s1	DXRXYPLZQXGUBC-SFHVURJKSA-N	COc1cc2c(C[C@@]32COc2cc(cc(c2C3=O)O)O)c(c1OC)O
NPC12137	ZVRMGCSSSYZGSM-UHFFFAOYSA-N	n.a.	n.a.	152802	466.21	-0.885	1.274	0.155	10.0	1.0	125.43	4.0	3.0	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)	ZVRMGCSSSYZGSM-UHFFFAOYSA-N	CCCCCCCCCCCCCC=CC(=O)O
NPC121372	FYIJLTSMNXUNLT-RVKTWDRCSA-N	n.a.	n.a.	9874083	634.08	-2.712	0.382	0.936	18.0	11.0	310.66	3.0	5.0	InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27?/m1/s1	FYIJLTSMNXUNLT-RVKTWDRCSA-N	c1c(cc(c(c1O)O)O)C(=O)OC1[C@@H]([C@H]([C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O1)O)O
NPC121373	XCYJPXQACVEIOS-UHFFFAOYSA-N	n.a.	n.a.	10812	134.11	-3.828	3.735	3.946	0.0	0.0	0.0	1.0	1.0	InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3	XCYJPXQACVEIOS-UHFFFAOYSA-N	CC(C)c1cccc(C)c1
NPC121376	(E)-Resveratrol 3-O-Beta-D-Xylopyranoside	(2S,3R,4S,5R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol	CHEMBL470250	44559506	360.12	-2.556	2.146	2.003	7.0	5.0	119.61	4.0	3.0	InChI=1S/C19H20O7/c20-13-5-3-11(4-6-13)1-2-12-7-14(21)9-15(8-12)26-19-18(24)17(23)16(22)10-25-19/h1-9,16-24H,10H2/b2-1+/t16-,17+,18-,19+/m1/s1	TXSZQJXZPKFHBU-PRWVUHPISA-N	C(=C\c1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)/c1ccc(cc1)O
NPC121395	JBUYSOIWVUUQEY-RFBFNNCJSA-N	n.a.	n.a.	n.a.	506.22	-4.186	0.469	1.222	10.0	2.0	145.66	11.0	3.0	InChI=1S/C26H34O10/c1-16(21(30)34-15-19(29)14-27)6-5-10-24(3)20-9-12-25(23(32)36-24)11-7-18(22(31)33-4)8-13-26(20,25)35-17(2)28/h5-7,10,19-20,27,29H,8-9,11-15H2,1-4H3/b10-5+,16-6+/t19-,20+,24-,25-,26+/m1/s1	JBUYSOIWVUUQEY-RFBFNNCJSA-N	C/C(=C\C=C\[C@]1(C)[C@@H]2CC[C@]3(CC=C(CC[C@]23OC(=O)C)C(=O)OC)C(=O)O1)/C(=O)OC[C@@H](CO)O
NPC121400	WIILRXFCYJMJTC-UHFFFAOYSA-N	n.a.	CHEMBL2000522	371229	355.14	-3.535	2.507	2.18	6.0	1.0	66.02	2.0	4.0	InChI=1S/C20H21NO5/c1-23-18-8-13-5-6-21-10-15-12(3-4-17-20(15)26-11-25-17)7-16(22)14(13)9-19(18)24-2/h3-4,8-9,21H,5-7,10-11H2,1-2H3	WIILRXFCYJMJTC-UHFFFAOYSA-N	COc1cc2CCNCc3c(ccc4c3OCO4)CC(=O)c2cc1OC
NPC121423	Sarcaglaboside A	(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one	CHEMBL482227	11546034	410.19	-2.547	1.354	1.676	8.0	5.0	132.75	3.0	4.0	InChI=1S/C21H30O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h12-18,20,22-25H,1,4-8H2,2-3H3/t12-,13-,14+,15-,16+,17-,18+,20-,21+/m0/s1	IGLQJWTUCUZHTP-BVFXZANDSA-N	C=C1CC[C@@H]([C@]2(C)C[C@H]3C(=C(C)C(=O)O3)C[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC121439	LZSHEGYGSMDOTG-NLETUJQWSA-N	n.a.	n.a.	123964288	516.38	-4.273	4.4	5.247	5.0	3.0	86.99	3.0	5.0	InChI=1S/C15H18O7/c1-7(16)9-5-15(22-12(9)17)4-3-8-10(15)6-21-14(19)11(8)13(18)20-2/h3-5,7-8,10-11,14,16,19H,6H2,1-2H3/t7-,8-,10-,11-,14+,15+/m0/s1	LZSHEGYGSMDOTG-NLETUJQWSA-N	C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2CO[C@H]([C@@H]3C(=O)OC)O)OC1=O)O
NPC121453	Atroviolaceoside	n.a.	CHEMBL449185	11614761	788.42	-2.72	0.747	-0.234	16.0	10.0	257.68	7.0	8.0	InChI=1S/C39H64O16/c1-16-28-25(55-39(16)7-4-17(12-40)15-50-39)9-20-18-8-22(43)21-10-24(23(44)11-38(21,3)19(18)5-6-37(20,28)2)51-35-33(49)31(47)34(27(14-42)53-35)54-36-32(48)30(46)29(45)26(13-41)52-36/h16-36,40-49H,4-15H2,1-3H3/t16-,17-,18+,19-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-,35+,36-,37-,38+,39+/m0/s1	UPXMNFSCVVTVFO-IZISHBDUSA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H]([C@H]5C[C@H]([C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O)O[C@@]21CC[C@@H](CO)CO2
NPC121466	HFWXFODSEPKDFR-UHFFFAOYSA-N	n.a.	n.a.	91544169	452.33	-6.482	4.819	6.2	3.0	1.0	46.53	0.0	6.0	InChI=1S/C17H26O4/c1-2-21-17(20)10-8-6-4-3-5-7-9-14-13-15(18)11-12-16(14)19/h11-13,18-19H,2-10H2,1H3	HFWXFODSEPKDFR-UHFFFAOYSA-N	CCOC(=O)CCCCCCCCc1cc(ccc1O)O
NPC121474	GIAATCHAXNKIIH-HNQUOIGGSA-N	n.a.	n.a.	n.a.	337.73	-3.444	1.62	2.702	1.0	0.0	17.07	2.0	0.0	InChI=1S/C4H2Br3ClO/c5-3(8)1-2(9)4(6)7/h1,4H/b3-1+	GIAATCHAXNKIIH-HNQUOIGGSA-N	C(=C(\Br)/Cl)\C(=O)C(Br)Br
NPC121478	(3R,5R)-1,7-Diphenylheptane-3,5-Diol	(3R,5R)-1,7-diphenylheptane-3,5-diol	CHEMBL596161	11673627	284.18	-4.802	3.266	3.619	2.0	2.0	40.46	8.0	2.0	InChI=1S/C19H24O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-/m1/s1	QSUSPILNZCEGPK-RTBURBONSA-N	O[C@@H](C[C@@H](CCc1ccccc1)O)CCc1ccccc1
NPC121479	Dihydrostreptomycin Sulfate	2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid	CHEMBL3188576	21653	583.28	-0.989	-1.606	-3.028	19.0	17.0	339.59	9.0	3.0	InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1	CZWJCQXZZJHHRH-YCRXJPFRSA-N	OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC
NPC121485	DHMCGPVUHSTCIP-ONEGZZNKSA-N	n.a.	n.a.	44513069	271.12	-2.698	0.9	0.382	4.0	3.0	61.72	0.0	5.0	InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)/b4-3+	DHMCGPVUHSTCIP-ONEGZZNKSA-N	CC(C)CN=C(/C=C/c1cc(c2c(c1)OCO2)O)O
NPC121497	QZZYOHURAFAUTB-UHFFFAOYSA-N	n.a.	n.a.	5315796	342.15	-4.245	2.533	2.425	5.0	0.0	73.58	3.0	4.0	InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3	QZZYOHURAFAUTB-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
NPC121509	CSKVEZFPIMVVJA-PMAKAODSSA-N	n.a.	n.a.	n.a.	1046.53	-2.78	1.967	2.174	22.0	12.0	335.06	11.0	10.0	InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-46-40(62)36(58)44(30(17-53)68-46)72-48-41(63)37(59)43(31(18-54)69-48)71-45-39(61)35(57)42(22(3)65-45)70-47-38(60)34(56)33(55)29(16-52)67-47/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46+,47-,48-,49+,50-,51+/m1/s1	CSKVEZFPIMVVJA-PMAKAODSSA-N	C[C@@H]1CC[C@]2([C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@@H]5CC[C@@]34C)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](C)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O)O)O)O)O)O)O2)OC1
NPC121510	Aristolochic Acid Iii	8-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid	CHEMBL601026	148297	327.04	-4.104	1.638	3.45	8.0	2.0	119.13	2.0	4.0	InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)	LGZIKBZSCRORQN-UHFFFAOYSA-N	O=N(=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O
NPC121517	Unknown	(2S)-2-azaniumylbutanoate	CHEMBL1230782	6971252;80283	103.06	-0.295	-0.849	-2.582	3.0	3.0	63.32	2.0	0.0	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	QWCKQJZIFLGMSD-VKHMYHEASA-N	CC[C@@H](C(=O)O)N
NPC121522	Castanin	7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one	CHEMBL464404	5281704	298.08	-3.821	2.755	3.098	5.0	1.0	68.9	3.0	3.0	InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3	KJGPBYUQZLUKLL-UHFFFAOYSA-N	COc1ccc(cc1)c1coc2cc(c(cc2c1=O)OC)O
NPC121539	MQKFSXLBPPCAGR-UHFFFAOYSA-N	n.a.	n.a.	610097	207.09	-1.61	1.458	1.137	4.0	1.0	47.56	2.0	2.0	InChI=1S/C11H13NO3/c1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2/h5-6H,3-4H2,1-2H3,(H,12,13)/p+1	MQKFSXLBPPCAGR-UHFFFAOYSA-N	COc1cc2CC[NH+]=C(c2cc1OC)O
NPC12154	RCYNQXHBZULXMM-GJWNNSPJSA-N	n.a.	n.a.	13751478	308.27	-2.895	3.827	5.582	2.0	1.0	37.3	16.0	0.0	InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,15-16H,2-8,11-14,17-19H2,1H3,(H,21,22)/b10-9-,16-15-	RCYNQXHBZULXMM-GJWNNSPJSA-N	CCCCCCCC/C=C\CCCC/C=C\CCCC(=O)O
NPC121540	UHWIZIJICYWABA-DHIUTWEWSA-N	n.a.	n.a.	442129	426.17	-4.053	2.973	4.603	7.0	0.0	92.04	6.0	3.0	InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1	UHWIZIJICYWABA-DHIUTWEWSA-N	CC(=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C)C
NPC121549	TWXWPPKDQOWNSX-UHFFFAOYSA-N	n.a.	n.a.	8403	194.17	-2.664	2.776	4.076	1.0	0.0	17.07	2.0	2.0	InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2	TWXWPPKDQOWNSX-UHFFFAOYSA-N	C1CCC(CC1)C(=O)C1CCCCC1
NPC12156	Dodecanoic Anhydride	dodecanoyl dodecanoate	CHEMBL420797	69527	382.34	-6.997	4.502	9.042	3.0	0.0	43.37	22.0	0.0	InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3	NWADXBLMWHFGGU-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC
NPC121560	IUTJBONMKIDSBU-OBJCFNGXSA-N	n.a.	n.a.	n.a.	416.11	-3.339	0.856	1.412	9.0	5.0	149.82	4.0	4.0	InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-14-7-3-5-11(17(14)24)15-8-12(23)10-4-1-2-6-13(10)28-15/h1-8,16,18-22,24-27H,9H2/t16-,18+,19+,20-,21-/m1/s1	IUTJBONMKIDSBU-OBJCFNGXSA-N	c1ccc2c(c1)c(=O)cc(c1cccc(c1O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)o2
NPC121573	Maplexin C	[(3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL1933682	56835119	468.09	-2.103	0.098	0.454	13.0	8.0	223.67	7.0	3.0	InChI=1S/C20H20O13/c21-5-13-17(28)18(33-20(30)8-3-11(24)16(27)12(25)4-8)14(6-31-13)32-19(29)7-1-9(22)15(26)10(23)2-7/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1	BHJGLIPKIVIMEJ-LTCOOKNTSA-N	OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
NPC121575	AVGVKJXFIGPELA-PLXZBFLXSA-N	n.a.	n.a.	100973271	766.45	-4.296	2.412	2.936	13.0	8.0	215.83	6.0	7.0	InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(58(108)45-131-88)142-86-72(117)64(109)54(104)41-129-86)145-94(125)103-38-36-95(8,9)40-53(103)52-27-28-62-100(15)34-30-63(96(10,11)61(100)29-35-102(62,17)101(52,16)37-39-103)138-90-74(119)70(115)68(113)59(136-90)47-134-91-80(66(111)56(106)43-132-91)143-87-73(118)65(110)55(105)42-130-87/h18-20,24-27,51,53-82,86-93,104-121,126-127H,1-3,21-23,28-47H2,4-17H3/b48-26+,49-24+,50-25+/t51-,53-,54+,55+,56-,57+,58+,59+,60+,61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78-,79-,80+,81+,82+,86-,87-,88-,89-,90-,91-,92-,93-,97+,98+,99+,100-,101+,102+,103-/m0/s1	AVGVKJXFIGPELA-PLXZBFLXSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@H](COC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)/C)O[C@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O)O
NPC121585	QMNWISYXSJWHRY-MLLYNQSYSA-N	n.a.	n.a.	77519853	784.46	-3.266	1.138	1.819	14.0	9.0	228.22	7.0	8.0	InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23?,24?,25+,26+,27-,28+,29-,30-,31?,32?,33+,34-,37-,38+,39-,40?,41-/m1/s1	QMNWISYXSJWHRY-MLLYNQSYSA-N	CC1(C)C(CC[C@@]23CC43CC[C@]3(C)C([C@@H](C[C@@]3(C)C4C[C@H](C12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC121589	DGGWHUCHBQNSNH-OQRRKOMRSA-O	n.a.	n.a.	23724702	947.28	-2.782	0.735	1.223	23.0	12.0	354.2	15.0	7.0	InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1	DGGWHUCHBQNSNH-OQRRKOMRSA-O	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4c(cc(cc4O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)[o+]c3c3cc(c(c(c3)OC)O)OC)O2)O)O)O)O1)O)O)OC(=O)C=Cc1ccc(cc1)O
NPC1216	PTHMLNIQOFQYSP-SXFAUFNYSA-N	n.a.	n.a.	101396032	460.1	-4.356	1.375	1.009	11.0	5.0	176.12	5.0	4.0	InChI=1S/C22H20O11/c1-30-14-5-2-9(6-13(14)23)12-8-31-15-7-10(3-4-11(15)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/p-1/t17-,18-,19+,20-,22+/m0/s1	PTHMLNIQOFQYSP-SXFAUFNYSA-N	COc1ccc(cc1[O-])c1coc2cc(ccc2c1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
NPC121615	Sucutinirane F	[(4aS,5R,6R,6aS,7R,11aS,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate	CHEMBL562243	44139375	360.23	-4.539	4.539	4.429	4.0	1.0	59.67	2.0	4.0	InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)19(26-13(2)23)18(24)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18-,19+,20-,22+/m0/s1	UZCILNJWHPOAGV-AUULDNBDSA-N	CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C
NPC121617	JUHRSPWNQHCFEL-UHFFFAOYSA-N	n.a.	n.a.	565079	204.19	-5.003	4.324	4.468	0.0	0.0	0.0	1.0	3.0	InChI=1S/C15H24/c1-10(2)15-7-5-6-14(4)11(3)12(9-15)8-13(14)15/h11-13H,1,5-9H2,2-4H3	JUHRSPWNQHCFEL-UHFFFAOYSA-N	C=C(C)C12CCCC3(C)C(C)C(CC23)C1
NPC121619	RYIULEUYHYPAMP-XHHMSFRSSA-N	n.a.	n.a.	23659791	446.38	-5.254	5.598	5.916	3.0	3.0	60.69	5.0	4.0	InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,18-19,21-26,30-32H,8-17H2,1-6H3/b20-7-/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1	RYIULEUYHYPAMP-XHHMSFRSSA-N	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]([C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)\C(C)C
NPC121620	OHBJTDOFSZKDPA-CPSQXQKYSA-N	n.a.	n.a.	n.a.	304.24	-4.921	4.299	4.075	2.0	1.0	37.3	0.0	4.0	InChI=1S/C20H32O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h12-16,21H,5-11H2,1-4H3/t12-,13-,14-,15-,16+,19-,20-/m1/s1	OHBJTDOFSZKDPA-CPSQXQKYSA-N	C[C@@H]1[C@@H]2C[C@H]([C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)C1=O)O
NPC121635	CVIVANCKIBYAOP-AUXZMDADSA-N	n.a.	n.a.	90656882	246.13	-4.15	2.88	2.484	3.0	0.0	42.74	0.0	3.0	InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15?/m1/s1	CVIVANCKIBYAOP-AUXZMDADSA-N	C/C/1=C/CCC2(C)[C@@H](C(=O)c3c(C)coc3C1)O2
NPC121636	WCRCWNWYSVULNX-UHFFFAOYSA-N	n.a.	n.a.	11210309	351.11	-6.031	2.634	3.016	6.0	0.0	65.07	3.0	4.0	InChI=1S/C20H17NO5/c1-21-12-9-10-7-5-6-8-11(10)13-14(12)15(16(22)20(21)23)18(25-3)19(26-4)17(13)24-2/h5-9H,1-4H3	WCRCWNWYSVULNX-UHFFFAOYSA-N	CN1c2cc3ccccc3c3c2c(C(=O)C1=O)c(c(c3OC)OC)OC
NPC121640	QLPKLNOLHUEWSE-TTWOHQMCSA-N	n.a.	n.a.	162741	638.44	-4.179	3.379	3.573	9.0	7.0	160.07	7.0	5.0	InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30-,31+,33-,34-,35+,36-/m1/s1	QLPKLNOLHUEWSE-TTWOHQMCSA-N	CC(=CCC[C@](C)([C@@]1(C)CC[C@]2(C)C3C[C@H](C4C(C)(C)C(CC[C@]4(C)C3C[C@@H]([C@@H]12)O)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC121644	OESUUVYVASHNOY-WIEQDCTASA-N	n.a.	n.a.	n.a.	386.14	-4.44	3.326	3.181	7.0	1.0	75.61	5.0	5.0	InChI=1S/C21H22O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15,21-22H,4-5,9-11H2,1H3/t14-,15+,21+/m1/s1	OESUUVYVASHNOY-WIEQDCTASA-N	COc1cc(C[C@H]2[C@H](Cc3ccc4c(c3)OCO4)CO[C@@H]2O)cc2c1OCO2
NPC121647	Mucusisoflavone B	3-[3-[(E)-2-[(2R,4S)-6-(5,7-dihydroxy-4-oxochromen-3-yl)-2-methyl-4-(2-methylprop-1-enyl)-3,4-dihydrochromen-2-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one	CHEMBL1812484	53344648	672.2	-2.793	3.003	7.048	10.0	5.0	170.8	5.0	7.0	InChI=1S/C40H32O10/c1-20(2)10-24-17-40(3,50-33-7-5-22(12-27(24)33)29-19-49-35-16-26(42)14-32(45)37(35)39(29)47)9-8-23-11-21(4-6-30(23)43)28-18-48-34-15-25(41)13-31(44)36(34)38(28)46/h4-16,18-19,24,41-45H,17H2,1-3H3/b9-8+/t24-,40+/m1/s1	OPQNVODKGMOOPC-ZJVGCZFCSA-N	CC(=C[C@@H]1C[C@](C)(/C=C/c2cc(ccc2O)c2coc3c(c2=O)c(O)cc(c3)O)Oc2c1cc(cc2)c1coc2c(c1=O)c(O)cc(c2)O)C
NPC121648	YNBYFOIDLBTOMW-IPTBNLQOSA-N	n.a.	n.a.	11331683	754.49	-3.738	3.943	3.627	12.0	8.0	198.76	9.0	6.0	InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1	YNBYFOIDLBTOMW-IPTBNLQOSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC121649	Podocarpusflavone B	5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one	CHEMBL144630	5320646	566.12	-4.51	2.517	6.671	10.0	4.0	159.8	5.0	6.0	InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3	GZTVUTQZSAZUIY-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC
NPC12165	2,2',4'-Trihydroxy-6'-Methoxy-3',5'-Dimethylchalcone	(E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one	CHEMBL509947	11771403	314.12	-3.685	2.615	3.842	5.0	3.0	86.99	4.0	2.0	InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+	SPWBEELZNSXNME-CMDGGOBGSA-N	COc1c(C(=O)/C=C/c2ccccc2O)c(O)c(c(c1C)O)C
NPC121651	4Alpha,5Alpha-Epoxybeilschmin A	6-[(1S,3S,4R,5S)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexan-1-yl]-4-methoxy-1,3-benzodioxole	CHEMBL2204388	71454057	430.16	-5.657	3.449	3.682	8.0	0.0	77.14	6.0	5.0	InChI=1S/C23H26O8/c1-12-19(13-7-15(24-3)20(27-6)16(8-13)25-4)30-23(22(12,2)31-23)14-9-17(26-5)21-18(10-14)28-11-29-21/h7-10,12,19H,11H2,1-6H3/t12-,19+,22+,23+/m1/s1	BHMOQQOVENTEQO-UHLCPZAPSA-N	COc1cc(cc(c1OC)OC)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c2c(c1)OCO2
NPC121654	QCXQZXGUFOMZPQ-ZETCQYMHSA-N	n.a.	n.a.	95705933	142.06	-1.371	1.415	0.899	3.0	1.0	46.53	0.0	1.0	InChI=1S/C7H10O3/c1-4-5(2)7(3,9)10-6(4)8/h9H,1-3H3/t7-/m0/s1	QCXQZXGUFOMZPQ-ZETCQYMHSA-N	CC1=C(C)[C@@](C)(O)OC1=O
NPC121656	QQGLQYQXUKHWPX-XNTDXEJSSA-N	n.a.	n.a.	9573945	409.05	-0.498	-0.753	-0.563	10.0	5.0	166.11	7.0	2.0	InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+	QQGLQYQXUKHWPX-XNTDXEJSSA-N	c1ccc(cc1)C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(CO)O1)O)O)O
NPC12166	AHWQTWBZNABQTO-HBJVGIJOSA-N	n.a.	n.a.	101529308	293.09	-1.786	-0.092	0.186	7.0	4.0	112.01	3.0	3.0	InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2/t10-,11-,13-,14-/m1/s1	AHWQTWBZNABQTO-HBJVGIJOSA-N	c1ccc2c(c1)c(c[nH]2)O[C@H]1[C@@H](C(=O)[C@@H]([C@@H](CO)O1)O)O
NPC121664	SXSWMAUXEHKFGX-UHFFFAOYSA-N	n.a.	n.a.	29656	102.1	-0.767	1.293	1.413	1.0	1.0	20.23	2.0	0.0	InChI=1S/C6H14O/c1-5(2)6(3)4-7/h5-7H,4H2,1-3H3	SXSWMAUXEHKFGX-UHFFFAOYSA-N	CC(C)C(C)CO
NPC121667	MMCPYZQGIAIGLY-MMNRESRNSA-N	n.a.	n.a.	5315150	364.12	-2.774	1.022	1.558	8.0	2.0	119.36	8.0	2.0	InChI=1S/C18H20O8/c1-11(19)24-10-18(23)15(9-8-14(16(18)21)25-12(2)20)26-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3/t14?,15-,16+,18-/m0/s1	MMCPYZQGIAIGLY-MMNRESRNSA-N	CC(=O)OC[C@@]1([C@H](C=CC([C@H]1O)OC(=O)C)OC(=O)c1ccccc1)O
NPC121686	PIGUNUPUFZDCAM-UHFFFAOYSA-N	n.a.	n.a.	16743993	482.34	-5.029	3.814	4.298	4.0	2.0	74.6	6.0	4.0	InChI=1S/C23H22O6/c1-11(2)5-6-13-21-12(7-8-23(3,4)29-21)19(26)18-20(27)14-9-15(24)16(25)10-17(14)28-22(13)18/h5,7-10,24-26H,6H2,1-4H3	PIGUNUPUFZDCAM-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2c(=O)c3cc(c(cc3oc12)O)O)O)C
NPC12170	GFLZVIUGJVSYJX-OFWUXJPWSA-N	n.a.	n.a.	10881199	302.22	-5.14	4.169	5.167	2.0	0.0	26.3	2.0	3.0	InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7,16-17H,1,5-6,8-13H2,2-4H3/b15-7+/t16-,17-,20+/m0/s1	GFLZVIUGJVSYJX-OFWUXJPWSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C/1\CCOC1=O
NPC121702	JVNVHIPXYJPRRV-AWEZNQCLSA-N	n.a.	n.a.	n.a.	306.21	-1.678	1.308	1.447	6.0	4.0	95.22	10.0	1.0	InChI=1S/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,20)/t14-/m0/s1	JVNVHIPXYJPRRV-AWEZNQCLSA-N	COc1ccc(CC[C@H](CCCNC=N)NC=N)cc1OC
NPC121703	Oxytroflavoside D	(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid	CHEMBL2071420	60200221	606.16	-3.7	0.278	1.148	15.0	7.0	242.88	11.0	4.0	InChI=1S/C28H30O15/c1-28(38,9-18(31)32)10-19(33)40-11-17-21(34)23(36)24(37)27(42-17)43-26-22(35)20-15(30)7-14(39-2)8-16(20)41-25(26)12-3-5-13(29)6-4-12/h3-8,17,21,23-24,27,29-30,34,36-38H,9-11H2,1-2H3,(H,31,32)/t17-,21+,23+,24-,27+,28+/m1/s1	ZADGYZMBIIDGTO-QQLUSITOSA-N	C[C@](CC(=O)O)(CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)OC)O)O)O)O)O
NPC121711	MGQCJMAMKIFKOH-NUKBDRAPSA-N	n.a.	n.a.	14138911	306.26	-4.7	3.917	4.371	2.0	1.0	37.3	4.0	2.0	InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,14,16-17,22H,6-9,11-13H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1	MGQCJMAMKIFKOH-NUKBDRAPSA-N	C/C(=C\C=O)/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
NPC121712	GZGMTWJDIWUSBB-LCIFRFTDSA-N	n.a.	n.a.	10963687	736.27	-4.1	1.702	3.41	14.0	2.0	206.1	14.0	5.0	InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3/t26-,27+,28-,29+,30-,31-,32+,37-,38+,39+/m1/s1	GZGMTWJDIWUSBB-LCIFRFTDSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H]([C@@H]([C@@H]([C@]2(CO)[C@H]2[C@@H](C[C@](C)(C=O)C(=O)[C@]12O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC121719	LDQFLSUQYHBXSX-HPPMYKKZSA-N	n.a.	n.a.	53480668	948.67	-2.999	4.62	10.226	15.0	7.0	231.13	44.0	2.0	InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41?,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1	LDQFLSUQYHBXSX-HPPMYKKZSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H](C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
NPC12172	Sarcocrassocolide C	n.a.	CHEMBL599008	46233394	332.2	-4.433	3.113	3.35	4.0	1.0	55.76	0.0	3.0	InChI=1S/C20H28O4/c1-12-6-5-7-13(2)16-8-9-20(4,24-16)18(21)11-15-14(3)19(22)23-17(15)10-12/h6,15-18,21H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16-,17+,18+,20-/m1/s1	HNHDPFYELJZTEZ-CVWJOJEISA-N	C/C/1=C\CCC(=C)[C@H]2CC[C@](C)([C@H](C[C@@H]3C(=C)C(=O)O[C@H]3C1)O)O2
NPC121722	TZVDWGXUGGUMCE-AUFKXRRASA-N	n.a.	n.a.	n.a.	1568.15	-3.63	1.167	2.363	44.0	25.0	743.84	8.0	13.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21-,23+,24+,25-,27-,28-,29-,30+/m1/s1	TZVDWGXUGGUMCE-AUFKXRRASA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@H]1C)O
NPC121725	DHKHOBTXWBNDOQ-WKLJAJSNSA-N	n.a.	n.a.	101022942	356.13	-4.534	2.556	2.918	6.0	0.0	78.27	1.0	6.0	InChI=1S/C20H20O6/c1-19-7-14(10-3-5-23-8-10)26-18(22)11(19)2-4-20-9-24-17(21)12(20)6-13-15(25-13)16(19)20/h3,5-6,8,11,13-16H,2,4,7,9H2,1H3/t11-,13+,14-,15+,16+,19-,20-/m1/s1	DHKHOBTXWBNDOQ-WKLJAJSNSA-N	C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)C1=C[C@H]1[C@@H]([C@@H]23)O1
NPC121728	AZXBADPWXOWMKQ-ZETCQYMHSA-N	n.a.	n.a.	199028	225.06	-2.69	2.301	-1.166	6.0	5.0	120.85	4.0	1.0	InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)/t7-/m0/s1	AZXBADPWXOWMKQ-ZETCQYMHSA-N	c1cc(c(cc1C[C@@H](C(=O)O)N)C(=O)O)O
NPC121729	QKJRXNJQIGSRPJ-RTXFEEFZSA-N	n.a.	n.a.	23424938	232.15	-3.628	3.727	3.785	2.0	1.0	33.37	0.0	3.0	InChI=1S/C15H20O2/c1-9-6-10-7-14-11(4-5-17-14)15(2,3)12(10)8-13(9)16/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12-,13+/m1/s1	QKJRXNJQIGSRPJ-RTXFEEFZSA-N	CC1=C[C@@H]2Cc3c(cco3)C(C)(C)[C@@H]2C[C@@H]1O
NPC121740	7-(6'r-Hydroxy-3',7'-Dimethyl-2'e,7'-Octadienyloxy)Coumarin	7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one	CHEMBL2346911	13965525	314.15	-4.061	3.097	3.172	4.0	1.0	59.67	7.0	2.0	InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+/t17-/m1/s1	OWAQHJLCKMIPKB-IDKBZEPQSA-N	C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(=C)C)O
NPC121742	OYONKNQJEXRUQZ-UQFXEZDJSA-N	n.a.	n.a.	n.a.	234.16	-4.299	3.539	3.291	2.0	0.0	34.14	1.0	1.0	InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13?	OYONKNQJEXRUQZ-UQFXEZDJSA-N	C/C/1=C\CC(=C(C)CO)C(=O)C/C(=C/CC1)/C
NPC121744	Obtusifoliol	(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol	CHEMBL481434	65252	426.39	-6.63	5.864	7.275	1.0	1.0	20.23	5.0	4.0	InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1	MMNYKQIDRZNIKT-VSADUBDNSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H]([C@@H](C)[C@@H]1CC3)O
NPC121745	YQNOQDNQJZJMBU-RXWYWUIXSA-N	n.a.	n.a.	n.a.	344.2	-4.273	2.113	2.491	4.0	2.0	70.67	1.0	4.0	InChI=1S/C21H28O4/c1-12-15(7-9-25-12)20(2)8-6-16-14(19(20)24)5-4-13-10-17(22)18(23)11-21(13,16)3/h4,7,9,14,16-18,22-23H,5-6,8,10-11H2,1-3H3/t14-,16+,17-,18-,20+,21+/m1/s1	YQNOQDNQJZJMBU-RXWYWUIXSA-N	Cc1c(cco1)[C@]1(C)CC[C@H]2[C@@H](CC=C3C[C@H]([C@@H](C[C@]23C)O)O)C1=O
NPC12175	Xenognosin B	7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)chromen-4-one	CHEMBL253514	5280551	284.07	-3.535	2.756	3.236	5.0	2.0	79.9	2.0	3.0	InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3	XKHHKXCBFHUOHM-UHFFFAOYSA-N	COc1ccc(c2coc3cc(ccc3c2=O)O)c(c1)O
NPC121755	GYOGHROCTSEKDY-UNDWZADCSA-N	n.a.	n.a.	102086059	375.24	-3.904	4.43	4.098	5.0	0.0	55.84	2.0	5.0	InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/p+1/t11-,12-,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1	GYOGHROCTSEKDY-UNDWZADCSA-N	CC[C@@H]1[C@H]2CCCC[NH+]3[C@H](C[C@H]([C@H]4[C@H](C)C(=O)O[C@@H]14)[C@@H]23)[C@@H]1C[C@H](C)C(=O)O1
NPC121774	UVFOCYGYACXLAY-UQYXHCMHSA-N	n.a.	n.a.	11743229	426.35	-5.53	5.76	5.579	2.0	0.0	34.14	6.0	4.0	InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1	UVFOCYGYACXLAY-UQYXHCMHSA-N	CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C
NPC121783	(+)-Epieudesmin	(3R,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan	CHEMBL512865	7000209	386.17	-4.317	3.102	3.051	6.0	0.0	55.38	6.0	4.0	InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21-,22+/m0/s1	PEUUVVGQIVMSAW-WWLNLUSPSA-N	COc1ccc(cc1OC)[C@H]1[C@H]2CO[C@H](c3ccc(c(c3)OC)OC)[C@H]2CO1
NPC121788	CJFGBCWGOQRURQ-JFJIKBJRSA-N	n.a.	n.a.	9896928	754.49	-3.771	3.902	3.72	12.0	8.0	198.76	10.0	6.0	InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39+,40+,41-/m0/s1	CJFGBCWGOQRURQ-JFJIKBJRSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO)O2)O)O)O1)O)O)O)C
NPC121797	AJGGSQHLOLUTQP-HAHSGWLJSA-N	n.a.	n.a.	n.a.	1090.52	-3.208	0.567	0.308	24.0	13.0	372.36	16.0	9.0	InChI=1S/C52H82O24/c1-20(18-67-46-41(63)39(61)36(58)30(16-53)71-46)9-12-52(66)21(2)34-29(76-52)15-28-26-8-7-24-13-25(56)14-33(51(24,6)27(26)10-11-50(28,34)5)73-49-45(38(60)32(19-68-49)70-23(4)55)75-48-43(65)44(35(57)22(3)69-48)74-47-42(64)40(62)37(59)31(17-54)72-47/h7,21-22,25-49,53-54,56-66H,1,8-19H2,2-6H3/t21-,22-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52+/m0/s1	AJGGSQHLOLUTQP-HAHSGWLJSA-N	C=C(CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H](CO2)OC(=O)C)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC121800	Phenethyl Propionate	2-phenylethyl propanoate	CHEMBL1867360	31225	178.1	-2.878	2.591	2.734	2.0	0.0	26.3	5.0	1.0	InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3	HVGZQCSMLUDISR-UHFFFAOYSA-N	CCC(=O)OCCc1ccccc1
NPC121801	ADEVBUKPYQGFGW-DWADQXAYSA-N	n.a.	n.a.	n.a.	408.21	-4.079	1.411	2.109	7.0	1.0	99.13	2.0	3.0	InChI=1S/C22H32O7/c1-13-15-6-10-21(4,29-19(13)25)16(24)7-9-20(3,26)17-8-11-22(5,28-17)18(12-15)27-14(2)23/h15,17-18,26H,1,6-12H2,2-5H3/t15-,17-,18+,20-,21-,22-/m1/s1	ADEVBUKPYQGFGW-DWADQXAYSA-N	C=C1[C@@H]2CC[C@](C)(C(=O)CC[C@](C)([C@H]3CC[C@](C)([C@H](C2)OC(=O)C)O3)O)OC1=O
NPC121805	KNXZAJMTQUGTCB-BUCHIQEDSA-N	n.a.	n.a.	101921144	318.13	-1.198	-1.892	-1.367	8.0	5.0	136.68	5.0	2.0	InChI=1S/C14H22O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1,3,9-13,15,17-20H,2,4-7H2/t9-,10-,11+,12-,13-,14-/m1/s1	KNXZAJMTQUGTCB-BUCHIQEDSA-N	C1=C[C@@](CCC1=O)(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC121806	PWHVEHULNLETOV-UHFFFAOYSA-N	n.a.	n.a.	100055	714.18	-3.998	0.93	2.062	17.0	4.0	240.11	12.0	6.0	InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3	PWHVEHULNLETOV-UHFFFAOYSA-N	CC(c1ccc2c(CCC3C2C2C(C4(CC=CC(=O)C34C)O)O2)c1)C1CC2(C)C(C)(C(O)O1)O2
NPC121809	VMSPIYCFMMEMSY-QTHUDTEZSA-N	n.a.	n.a.	101357919	378.24	-4.871	3.766	4.146	5.0	0.0	61.83	2.0	4.0	InChI=1S/C22H34O5/c1-14-11-16(26-15(2)23)18-19(3,4)7-6-8-20(18,5)22(14)10-9-21(27-22)12-17(24)25-13-21/h14,16,18H,6-13H2,1-5H3/t14-,16-,18+,20+,21?,22-/m1/s1	VMSPIYCFMMEMSY-QTHUDTEZSA-N	C[C@@H]1C[C@H]([C@H]2C(C)(C)CCC[C@]2(C)[C@]21CCC1(CC(=O)OC1)O2)OC(=O)C
NPC121810	KQLIEAJMXAYVAV-LPJPOILFSA-N	n.a.	n.a.	n.a.	408.34	-6.626	6.064	7.658	1.0	0.0	17.07	5.0	4.0	InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,14,16,18-21,24-27H,7,10-13,15,17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1	KQLIEAJMXAYVAV-LPJPOILFSA-N	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
NPC121811	AMASMQWBGMKOFH-UHFFFAOYSA-N	n.a.	n.a.	n.a.	300.06	-4.142	2.245	3.625	6.0	3.0	104.06	1.0	3.0	InChI=1S/C16H12O6/c1-6-3-7-11(8(17)4-6)16(21)13-12(14(7)19)9(18)5-10(22-2)15(13)20/h3-5,17-18,20H,1-2H3	AMASMQWBGMKOFH-UHFFFAOYSA-N	Cc1cc2c(c(c1)O)C(=O)c1c(c(cc(c1O)OC)O)C2=O
NPC121812	(2S)-8-Hydroxy-7,3',4',5'-Tetramethoxyflavan	(2S)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-8-ol	CHEMBL459242	44567048	346.14	-4.111	3.098	2.843	6.0	1.0	66.38	5.0	3.0	InChI=1S/C19H22O6/c1-21-14-8-6-11-5-7-13(25-18(11)17(14)20)12-9-15(22-2)19(24-4)16(10-12)23-3/h6,8-10,13,20H,5,7H2,1-4H3/t13-/m0/s1	SAGNKCOQTWVSNK-ZDUSSCGKSA-N	COc1ccc2CC[C@@H](c3cc(c(c(c3)OC)OC)OC)Oc2c1O
NPC121813	HBHTWWTTYMJQKN-UHFFFAOYSA-N	n.a.	n.a.	n.a.	556.45	-4.315	5.15	12.435	4.0	2.0	70.67	24.0	2.0	InChI=1S/C36H60O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(37)33-35(39)29(2)34(38)30(3)36(33)40-31/h28,38-39H,4-27H2,1-3H3	HBHTWWTTYMJQKN-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(c(C)c(c(C)c2o1)O)O
NPC121816	Eupachinilide E	n.a.	CHEMBL462890	21578012	428.12	-2.677	0.65	0.61	8.0	2.0	122.66	6.0	4.0	InChI=1S/C20H25ClO8/c1-8(4-5-22)17(24)27-10-6-20(26,7-21)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,22-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1	JNLCQVGOEVZPLZ-GQEGKNDZSA-N	OC/C=C(/C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2O)O1)C)\C
NPC121817	KBZKILXBWBDWAU-MDOPOXHGSA-N	n.a.	n.a.	14777390	952.08	-3.633	1.216	1.771	27.0	16.0	464.41	3.0	8.0	InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)/t17-,33-,34+,35-,41?/m1/s1	KBZKILXBWBDWAU-MDOPOXHGSA-N	c1c2c(-c3c(cc(c(c3O)O)Oc3c(cc(c(c3O)O)O)C(=O)O)C(=O)OC[C@@H]3[C@H]([C@H]4[C@H](C(O)O3)OC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O4)O)O)O)OC2=O)c(c(c1O)O)O
NPC121824	QMXQOADHLRQCBQ-RRQKJBQESA-N	n.a.	n.a.	n.a.	430.2	-4.454	2.176	2.287	7.0	0.0	95.97	4.0	6.0	InChI=1S/C19H26O5/c1-10(2)18(21)23-14-9-11(3)7-6-8-12(4)16(20)17-15(14)13(5)19(22)24-17/h8-10,14-17,20H,5-7H2,1-4H3/b11-9+,12-8+/t14-,15+,16+,17-/m1/s1	QMXQOADHLRQCBQ-RRQKJBQESA-N	CC(C)C(=O)O[C@@H]1/C=C(\C)/CC/C=C(\C)/[C@@H]([C@H]2[C@H]1C(=C)C(=O)O2)O
NPC121828	CWRHADRMQPQCJO-ZSLDGBIMSA-N	n.a.	n.a.	n.a.	352.18	-4.116	2.469	2.5	5.0	0.0	51.13	3.0	5.0	InChI=1S/C21H24N2O3/c1-4-12-11-23-8-7-21-15-9-13(25-2)5-6-16(15)22-19(21)18(20(24)26-3)14(12)10-17(21)23/h4-6,9,14,17,22H,7-8,10-11H2,1-3H3/b12-4-/t14-,17-,21+/m0/s1	CWRHADRMQPQCJO-ZSLDGBIMSA-N	C/C=C\1/CN2CC[C@@]34c5cc(ccc5NC4=C([C@H]1C[C@H]23)C(=O)OC)OC
NPC12183	RPTGBZVBGLWEAJ-UHFFFAOYSA-N	n.a.	n.a.	185373	208.09	0.057	-1.587	-1.75	6.0	4.0	99.38	2.0	1.0	InChI=1S/C36H31NO4/c38-33-13-5-1-9-25(33)19-24-17-18-31-29(20-24)30(21-26-10-2-6-14-34(26)39)32(22-27-11-3-7-15-35(27)40)37(31)23-28-12-4-8-16-36(28)41/h1-18,20,38-41H,19,21-23H2	RPTGBZVBGLWEAJ-UHFFFAOYSA-N	c1ccc(c(c1)Cc1ccc2c(c1)c(Cc1ccccc1O)c(Cc1ccccc1O)n2Cc1ccccc1O)O
NPC121840	KJCNUIUQRDNXFM-YWYCBELZSA-N	n.a.	n.a.	3001477	702.16	-5.237	1.511	3.343	15.0	9.0	257.04	6.0	7.0	InChI=1S/C36H30O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-12,25,29-30,32-34,36-41,43-44,46-47H,13H2/t25-,29?,30-,32+,33-,34?,36-/m1/s1	KJCNUIUQRDNXFM-YWYCBELZSA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(C3C(=O)c4c(cc(cc4OC3c3ccc(cc3)O)O)O)c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC121854	XVOHELPNOXGRBQ-IKVLVDHLSA-N	n.a.	n.a.	5317425	230.13	-4.689	3.196	3.084	2.0	0.0	30.21	0.0	2.0	InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+	XVOHELPNOXGRBQ-IKVLVDHLSA-N	C/C/1=C/C(=O)c2c(C)coc2C/C(=C/CC1)/C
NPC121855	BNZYDQIAPCVNAT-QLBOMPFWSA-N	n.a.	n.a.	5312848	298.25	-3.744	2.436	4.431	3.0	2.0	57.53	15.0	0.0	InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-/t17-/m0/s1	BNZYDQIAPCVNAT-QLBOMPFWSA-N	CCCCC/C=C\CC[C@@H](CCCCCCCC(=O)O)O
NPC121867	JSZHKARAUAIUIV-CQSZACIVSA-N	n.a.	n.a.	71713832	252.12	-4.815	3.562	3.868	2.0	0.0	26.3	3.0	3.0	InChI=1S/C17H16O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,14H,10-12H2/t14-/m1/s1	JSZHKARAUAIUIV-CQSZACIVSA-N	c1ccc(cc1)CC[C@@H]1CC(=O)c2ccccc2O1
NPC121873	ORNMPVMTDJIPQS-MYZURPEXSA-N	n.a.	n.a.	n.a.	546.26	-3.599	4.305	6.999	7.0	1.0	99.13	5.0	7.0	InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10-/t19-,22-,23+,32+,33-/m1/s1	ORNMPVMTDJIPQS-MYZURPEXSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)[C@H]3C[C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)\C=O)(C4=O)[C@@]35Oc12)O)C
NPC121875	WJHRAVIQWFQMKF-IPYPFGDCSA-N	n.a.	n.a.	13092559	238.19	-2.195	3.205	4.082	2.0	1.0	29.46	1.0	2.0	InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1	WJHRAVIQWFQMKF-IPYPFGDCSA-N	CC1=CC[C@H](CC1)[C@]1(C)CC[C@@H](C(C)(C)O1)O
NPC121877	DKSGHWFSPWAVLA-GRRVANJZSA-N	n.a.	n.a.	n.a.	418.27	-4.658	3.335	3.712	5.0	2.0	79.29	8.0	2.0	InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21+,22-,24+,25-/m1/s1	DKSGHWFSPWAVLA-GRRVANJZSA-N	CC(=CC(=O)O[C@H]1/C=C/[C@@](C)(C/C=C(\CC[C@@H]2[C@]1(C)O2)/CO)CC[C@H](C(=C)C)O)C
NPC121881	NERCPYVYIFBIHU-SGYFHSMVSA-N	n.a.	n.a.	21579921	1078.56	-2.957	1.044	0.521	23.0	13.0	363.13	16.0	8.0	InChI=1S/C52H86O23/c1-24-33(57)36(60)40(64)45(70-24)74-42-41(73-43-38(62)34(58)27(55)20-67-43)28(56)21-68-46(42)72-32-13-18-51(22-54)30(48(32,4)5)12-17-50(7)31(51)10-9-25-26(11-16-49(25,50)6)52(65,15-8-14-47(2,3)75-66)23-69-44-39(63)37(61)35(59)29(19-53)71-44/h8,14,22,24-46,53,55-66H,9-13,15-21,23H2,1-7H3/b14-8+/t24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,49+,50+,51+,52+/m0/s1	NERCPYVYIFBIHU-SGYFHSMVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C=O)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C/C=C/C(C)(C)OO)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)C1(C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
NPC121886	USQXPEWRYWRRJD-LBPRGKRZSA-N	n.a.	n.a.	440836	304.06	-3.714	1.298	1.684	7.0	5.0	127.45	1.0	3.0	InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1	USQXPEWRYWRRJD-LBPRGKRZSA-N	c1c(cc(c(c1O)O)O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O
NPC121896	MOUZFQRUPSBJRL-NKOXFDQQSA-N	n.a.	n.a.	101177512	507.21	-3.091	0.199	1.191	11.0	8.0	192.93	4.0	7.0	InChI=1S/C25H33NO10/c1-11(2)22(32)17(35-16(29)13-7-6-8-26-13)23(33)18(4)10-21(31)19(22,5)25(23,34)24(36-21)15(28)12(3)14(27)9-20(18,24)30/h6-8,11,14-15,17,26-28,30-34H,3,9-10H2,1-2,4-5H3/t14-,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1	MOUZFQRUPSBJRL-NKOXFDQQSA-N	CC(C)[C@]1([C@H]([C@]2([C@@]3(C)C[C@]4([C@]1(C)[C@@]2([C@]1([C@@H](C(=C)[C@H](C[C@]31O)O)O)O4)O)O)O)OC(=O)c1ccc[nH]1)O
NPC121897	RMGWMIWPOTZVQN-ZKICZMGZSA-N	n.a.	n.a.	n.a.	296.24	-3.705	2.45	5.021	3.0	2.0	57.53	14.0	0.0	InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h12-15,17,19H,2-11,16H2,1H3,(H,20,21)/b13-12-,15-14+/t17-/m0/s1	RMGWMIWPOTZVQN-ZKICZMGZSA-N	CCCCCCCCCCC/C=C\C=C\[C@@H](CC(=O)O)O
NPC121910	Boeravinone D	3,9,11-trihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one	CHEMBL498456	15081178	342.07	-3.72	1.902	2.21	7.0	3.0	109.36	1.0	4.0	InChI=1S/C18H14O7/c1-7-10(20)6-12-14(15(7)21)16(22)13-9-4-3-8(19)5-11(9)25-18(23-2)17(13)24-12/h3-6,18-21H,1-2H3	ZESAOJOQKPXOPG-UHFFFAOYSA-N	COC1Oc2cc(O)ccc2c2c1oc1cc(O)c(c(c1c2=O)O)C
NPC121921	URPOYURDCLCHHB-ICUOVBAUSA-M	n.a.	n.a.	6365309	278.22	-4.251	4.251	5.328	2.0	1.0	37.3	13.0	0.0	InChI=1S/C18H30O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/q;+2/p-1/b4-3+,7-6+,10-9+;	URPOYURDCLCHHB-ICUOVBAUSA-M	CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2]
NPC121929	AMOCTMOKYBTADW-KBNDMIQYSA-N	n.a.	n.a.	n.a.	380.15	-2.283	0.718	0.421	8.0	1.0	111.66	6.0	3.0	InChI=1S/C19H24O8/c1-10-17-14(26-18(10)23)6-13(8-20)4-5-16-19(27-16,9-24-11(2)21)7-15(17)25-12(3)22/h6,14-17,20H,1,4-5,7-9H2,2-3H3/b13-6-/t14-,15+,16-,17+,19-/m1/s1	AMOCTMOKYBTADW-KBNDMIQYSA-N	C=C1[C@H]2[C@@H](/C=C(/CC[C@@H]3[C@@](C[C@@H]2OC(=O)C)(COC(=O)C)O3)\CO)OC1=O
NPC121952	VHGOSAQLMJSWDC-QVBDYZLZSA-N	n.a.	n.a.	21580246	204.19	-4.607	4.201	4.65	0.0	0.0	0.0	1.0	2.0	InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41-/m0/s1	VHGOSAQLMJSWDC-QVBDYZLZSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@@H]4[C@@H]5[C@H](CC[C@@]35C)[C@]3(C)CC[C@](C(C)(C)O)(O4)O3)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC121958	AHJWMSQZOWKKJQ-DOGVGXBMSA-N	n.a.	n.a.	n.a.	208.01	-1.783	0.301	0.25	1.0	0.0	23.06	6.0	0.0	InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4-/t11-/m0/s1	AHJWMSQZOWKKJQ-DOGVGXBMSA-N	C=CC[S@](=O)C/C=C\SSC
NPC121963	DKIOHPQGBJCENG-RYUVBPIJSA-N	n.a.	n.a.	n.a.	520.21	-6.263	4.706	5.384	8.0	0.0	81.68	7.0	5.0	InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25-/m1/s1	DKIOHPQGBJCENG-RYUVBPIJSA-N	C[C@@H]1Cc2cc(c(c(c2-c2c(cc3c(c2OC)OCO3)[C@@H]([C@@H]1C)OC(=O)c1ccccc1)OC)OC)OC
NPC121967	UIYGWCYYBGLGBF-WFDPDZBBSA-N	n.a.	n.a.	5320087	408.38	-7.152	5.783	7.69	0.0	0.0	0.0	1.0	5.0	InChI=1S/C30H48/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12-13,20-21,24-25H,9-11,14-19H2,1-8H3/t21?,24?,25?,27?,28-,29?,30+/m0/s1	UIYGWCYYBGLGBF-WFDPDZBBSA-N	CC(C)C1CCC2=C3C=CC4[C@@]5(C)CCCC(C)(C)C5CC[C@@]4(C)C3(C)CCC12C
NPC121970	TUJQVRFWMWRMIO-DAUOMPHXSA-N	n.a.	n.a.	101289732	3436.45	1.184	2.075	-14.545	94.0	61.0	1613.06	46.0	7.0	InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18-,19-,20-/m1/s1	TUJQVRFWMWRMIO-DAUOMPHXSA-N	C=C1C[C@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)[C@@H]3CC[C@@H]1C2)CO
NPC121973	SZILVBCYKIZRPO-MOBNGVPASA-N	n.a.	n.a.	56601458	456.29	-4.918	3.391	3.766	5.0	2.0	79.29	0.0	7.0	InChI=1S/C28H40O5/c1-15-6-11-27-13-12-25(4)24(3)10-7-16-23(2,9-8-18(29)26(16,5)31)20(24)19-21(32-19)28(25,17(27)14-15)33-22(27)30/h16-21,29,31H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21+,23+,24-,25+,26-,27+,28-/m1/s1	SZILVBCYKIZRPO-MOBNGVPASA-N	C=C1CC[C@]23CC[C@@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(CC[C@@H]([C@]6(C)O)O)[C@H]5[C@H]5[C@@H]([C@@]4([C@@H]2C1)OC3=O)O5
NPC12198	JMIAZDVHNCCPDM-PMJXBNNDSA-N	n.a.	n.a.	12304288	368.17	-3.696	2.572	2.818	6.0	1.0	67.87	2.0	5.0	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14-,18+,21+/m0/s1	JMIAZDVHNCCPDM-PMJXBNNDSA-N	C[C@H]1[C@@H]2CN3CC[C@@]4(c5ccccc5[NH+]=C4O)[C@H]3C[C@@H]2C(=CO1)C(=O)OC
NPC121980	IHTNNAYGCYRBHL-AWKHDDLLSA-N	n.a.	n.a.	22524429	860.43	-2.548	-0.051	-0.163	21.0	12.0	333.67	21.0	4.0	InChI=1S/C38H68O21/c1-5-11-20(13-10-8-6-7-9-12-19(39)14-22(40)41)56-38-34(59-37-31(50)27(46)24(43)17(3)54-37)28(47)25(44)21(57-38)15-52-35-32(51)29(48)33(18(4)55-35)58-36-30(49)26(45)23(42)16(2)53-36/h16-21,23-39,42-51H,5-15H2,1-4H3,(H,40,41)/t16-,17-,18-,19?,20?,21-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37+,38-/m1/s1	IHTNNAYGCYRBHL-AWKHDDLLSA-N	CCCC(CCCCCCCC(CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](C)O2)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](C)O2)O)O)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O)O)O
NPC121982	ZAOGHPYFYBQFLS-UHFFFAOYSA-N	n.a.	n.a.	5316203	218.17	-4.724	3.716	4.121	1.0	1.0	20.23	2.0	2.0	InChI=1S/C15H22O/c1-14(2)9-4-10-15(14,3)13-7-5-12(11-16)6-8-13/h5-8,16H,4,9-11H2,1-3H3	ZAOGHPYFYBQFLS-UHFFFAOYSA-N	CC1(C)CCCC1(C)c1ccc(cc1)CO
NPC121984	16-Hydroxy-11-Oxocass-12,14-Diene	(4aS,4bS,8aS,10aR)-2-(2-hydroxyethyl)-4b,8,8-trimethyl-1-methylidene-4a,5,6,7,8a,9,10,10a-octahydrophenanthren-4-one	CHEMBL2381686	71615305	302.22	-3.603	3.107	3.754	2.0	1.0	37.3	1.0	3.0	InChI=1S/C20H30O2/c1-13-14(8-11-21)12-16(22)18-15(13)6-7-17-19(2,3)9-5-10-20(17,18)4/h12,15,17-18,21H,1,5-11H2,2-4H3/t15-,17-,18+,20-/m0/s1	SPVICFWCEKFWAW-BOLBYERCSA-N	OCCC1=CC(=O)[C@H]2[C@H](C1=C)CC[C@@H]1[C@]2(C)CCCC1(C)C
NPC121995	Bonducellpin E	methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-6-acetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate	CHEMBL252118	23642922	434.19	-3.565	1.357	1.783	8.0	2.0	123.27	4.0	4.0	InChI=1S/C23H30O8/c1-11(24)31-18-17-13(10-14-12(7-9-30-14)16(17)20(27)29-5)22(4)15(25)6-8-21(2,3)23(22,28)19(18)26/h7,9,13,16-19,26,28H,6,8,10H2,1-5H3/t13-,16+,17+,18+,19-,22-,23+/m0/s1	ZYLJCUKCYXHXHV-SVBHYKRNSA-N	CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c(cco3)[C@H]2C(=O)OC)[C@@]2(C)C(=O)CCC(C)(C)[C@@]2([C@H]1O)O
NPC1220	Calanolide C	n.a.	CHEMBL263086	454257	370.18	-3.576	4.76	5.583	5.0	1.0	68.9	2.0	4.0	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12+,18-/m0/s1	NIDRYBLTWYFCFV-IUUKEHGRSA-N	CCCc1cc(=O)oc2c1c1c(C=CC(C)(C)O1)c1c2[C@H]([C@@H](C)[C@@H](C)O1)O
NPC122003	UZIHIZDYDJGCPV-GTMDEXKKSA-N	n.a.	n.a.	n.a.	356.13	-3.943	2.122	2.14	6.0	4.0	107.22	4.0	3.0	InChI=1S/C20H20O6/c1-11(10-21)2-4-13-15(22)7-5-14-17(24)9-19(26-20(13)14)12-3-6-16(23)18(25)8-12/h2-3,5-8,19,21-23,25H,4,9-10H2,1H3/b11-2-/t19-/m0/s1	UZIHIZDYDJGCPV-GTMDEXKKSA-N	C/C(=C/Cc1c(ccc2C(=O)C[C@@H](c3ccc(c(c3)O)O)Oc12)O)/CO
NPC122005	4-Tert-Butyl-2-Methylphenol	4-tert-butyl-2-methylphenol	CHEMBL442536	7379	164.12	-3.247	3.504	3.769	1.0	1.0	20.23	1.0	1.0	InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3	SNKLPZOJLXDZCW-UHFFFAOYSA-N	Oc1ccc(cc1C)C(C)(C)C
NPC122006	QKKORMFLDIWTDJ-UHFFFAOYSA-N	n.a.	n.a.	5320689	306.18	-3.446	3.296	3.502	4.0	3.0	73.22	9.0	1.0	InChI=1S/C18H26O4/c1-3-5-6-7-8-13-16-18(22-16)17(21)15(20)12-10-9-11-14(19)4-2/h4,14-21H,2-3,5-8,13H2,1H3	QKKORMFLDIWTDJ-UHFFFAOYSA-N	CCCCCCCC1C(C(C(C#CC#CC(C=C)O)O)O)O1
NPC122009	Trans-N-Caffeoyltyramine	(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide	CHEMBL206646	9994897	299.12	-2.86	2.673	2.318	5.0	4.0	89.79	6.0	2.0	InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+	VSHUQLRHTJOKTA-XBXARRHUSA-N	c1cc(ccc1CCN=C(/C=C/c1ccc(c(c1)O)O)O)O
NPC122022	KRHGIMOWBXXKSA-RONIGYPISA-N	n.a.	n.a.	n.a.	276.08	-0.339	-0.996	-1.406	8.0	5.0	132.75	4.0	2.0	InChI=1S/C20H28O11/c1-7-3-9(22)11(23)16(2)8(7)4-10-17-6-30-19(28,14(16)17)15(26)18(27,5-21)20(17,29)12(24)13(25)31-10/h3,8-12,14-15,21-24,26-29H,4-6H2,1-2H3/t8-,9-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1	KRHGIMOWBXXKSA-RONIGYPISA-N	CC1=C[C@@H]([C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@]([C@H]23)([C@@H]([C@](CO)([C@@]4([C@H](C(=O)O1)O)O)O)O)O)O)O
NPC122024	ADTDBAKUQAKBGZ-IQJCHXDOSA-N	n.a.	n.a.	10020778	350.16	-1.786	1.533	0.043	5.0	0.0	52.6	0.0	7.0	InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20+,21+,23?/m0/s1	ADTDBAKUQAKBGZ-IQJCHXDOSA-N	c1ccc2c(c1)[C@]13CCN4(=O)CC5=CCO[C@H]6CC(=O)N2[C@@H]3[C@H]6[C@H]5C[C@@H]14
NPC122033	Yadanziolide B	n.a.	CHEMBL1923105	11744055	442.15	-2.77	-0.656	-1.273	11.0	6.0	191.05	1.0	5.0	InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10-,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1	QPBBQXZJTIVCTO-VWXLKGNHSA-N	OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4[C@@H]([C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C)O
NPC122066	ZKVLLAKLFBZMOV-RHZSHXSPSA-N	n.a.	n.a.	11968920	1352.66	-2.836	0.219	0.273	30.0	17.0	471.74	16.0	11.0	InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28?,29-,30-,31+,32+,33?,34?,35-,36-,37+,38-,39-,40+,41-,42+,43+,44-,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,60-,61+,62?,63+,64-/m0/s1	ZKVLLAKLFBZMOV-RHZSHXSPSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H]([C@H](C)O[C@H]([C@@H]2O)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@@]5(CCC43C)C(=O)O)[C@@]2(C)CO)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O1)O)O)O
NPC122071	PCZBIBVQEWVBFK-ILXRZTDVSA-N	n.a.	n.a.	n.a.	234.16	-4.015	2.777	2.252	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3/t13-,14+,15+/m1/s1	PCZBIBVQEWVBFK-ILXRZTDVSA-N	C=C(C)[C@]1(CC[C@]2(C)CC=C(CC[C@@H]12)C=O)O
NPC122082	SBVBJPHMDABKJV-HEGAIRQKSA-N	n.a.	n.a.	90657612	686.28	-2.73	0.055	-0.411	16.0	10.0	257.68	15.0	4.0	InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m1/s1	SBVBJPHMDABKJV-HEGAIRQKSA-N	COc1cc(ccc1O)C[C@H](CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)[C@H](Cc1ccc(c(c1)OC)O)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC122086	XEKOWRVHYACXOJ-AZXPZELESA-N	n.a.	n.a.	12206859	534.32	-4.266	4.034	4.147	8.0	2.0	100.1	9.0	4.0	InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i4+1	XEKOWRVHYACXOJ-AZXPZELESA-N	CCO[13C](=O)C
NPC12209	PUGPPUXRVZRDGR-UHFFFAOYSA-N	n.a.	n.a.	5321820	352.09	-4.241	3.001	3.912	6.0	2.0	93.04	1.0	5.0	InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3	PUGPPUXRVZRDGR-UHFFFAOYSA-N	CC(C)(C1Cc2cc3c(cc2O1)oc1c2ccc(cc2oc(=O)c31)O)O
NPC122094	BDCURAWBZJMFIK-NPNNQAKASA-N	n.a.	n.a.	118701209	421.28	-3.042	2.115	1.675	6.0	2.0	71.39	5.0	6.0	InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15?,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1	BDCURAWBZJMFIK-NPNNQAKASA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@](C(C[C@H]23)C14)([C@H]5[C@H]6O)O)OC)OC)COC
NPC122095	BLWHUMYHBAPQLQ-QGRAGSDPSA-N	n.a.	n.a.	102230694	264.1	-2.628	1.299	1.292	5.0	0.0	53.99	3.0	3.0	InChI=1S/C34H40O5/c1-23(2)6-5-7-24(3)32-22-33(38)25(4)20-34(32)39-31-18-12-27(13-19-31)11-17-30(37)21-29(36)16-10-26-8-14-28(35)15-9-26/h6,8-21,24,32-35,37-38H,5,7,22H2,1-4H3/b16-10+,17-11+,30-21-	BLWHUMYHBAPQLQ-QGRAGSDPSA-N	CC(=CCCC(C)C1CC(C(=CC1Oc1ccc(/C=C/C(=C/C(=O)/C=C/c2ccc(cc2)O)/O)cc1)C)O)C
NPC12210	DSLHMZQEYVAVLU-UHFFFAOYSA-N	n.a.	n.a.	n.a.	271.12	-4.16	3.517	3.491	4.0	0.0	40.46	1.0	3.0	InChI=1S/C16H17NO3/c1-16(2)8-7-12-14(20-16)11-6-5-10(19-4)9-13(11)17(3)15(12)18/h5-9H,1-4H3	DSLHMZQEYVAVLU-UHFFFAOYSA-N	CC1(C)C=Cc2c(c3ccc(cc3n(C)c2=O)OC)O1
NPC122107	MVTLXFDHKDVAIC-FXEBHNGWSA-N	n.a.	n.a.	101937995	508.16	-2.846	0.481	0.682	12.0	6.0	187.9	8.0	5.0	InChI=1S/C24H28O12/c25-9-14-18(29)19(30)20(31)23(34-14)35-22-16-13(7-8-32-22)17(28)21-24(16,36-21)10-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3-/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1	MVTLXFDHKDVAIC-FXEBHNGWSA-N	c1cc(ccc1/C=C\C(=O)OC[C@@]12[C@@H]3[C@@H](C=CO[C@H]3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]([C@@H]1O2)O)O
NPC122110	PRYBENUZOCAPGE-ZPYBVSOMSA-N	n.a.	n.a.	n.a.	1881.88	-2.513	0.963	1.91	43.0	21.0	651.05	33.0	13.0	InChI=1S/C88H139NO42/c1-13-83(9,112)20-14-15-37(2)71(110)114-33-47-66(128-77-68(120-39(4)94)59(104)56(101)46(29-91)122-77)62(107)69(130-74-63(108)64(44(97)32-116-74)126-79-70(109)88(113,35-92)36-119-79)78(124-47)131-80(111)87-25-23-81(5,6)27-41(87)40-16-17-50-84(10)21-19-51(82(7,8)49(84)18-22-86(50,12)85(40,11)24-26-87)125-72-52(89-38(3)93)57(102)65(127-75-61(106)58(103)55(100)45(28-90)121-75)48(123-72)34-118-76-67(54(99)43(96)31-117-76)129-73-60(105)53(98)42(95)30-115-73/h13,15-16,41-70,72-79,90-92,95-109,112-113H,1,14,17-36H2,2-12H3,(H,89,93)/b37-15+/t41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51+,52+,53-,54-,55+,56+,57+,58-,59-,60+,61+,62-,63+,64-,65+,66+,67+,68+,69+,70-,72-,73-,74-,75-,76-,77-,78-,79-,83-,84+,85+,86+,87-,88+/m1/s1	PRYBENUZOCAPGE-ZPYBVSOMSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)[C@]12CCC(C)(C)C[C@@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)N=C(C)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O[C@@H]1[C@H]([C@](CO)(CO1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)OC(=O)C)O
NPC122116	Monocarpine	n.a.	CHEMBL522923	44585975	468.36	-5.339	4.707	6.363	3.0	2.0	57.53	1.0	6.0	InChI=1S/C31H48O3/c1-18(2)19-7-8-20(22(32)15-19)21-11-12-29(6)25-10-9-24-27(3,4)26(34)23(33)16-31(24)17-30(25,31)14-13-28(21,29)5/h20-22,24-26,32,34H,7-17H2,1-6H3/t20-,21-,22-,24+,25+,26+,28-,29+,30+,31-/m1/s1	XAZGKNABNCWOTE-LRFFKBFUSA-N	CC(=C1CC[C@@H]([C@@H](C1)O)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC(=O)[C@@H](C2(C)C)O)C)C
NPC122121	UFBLHNHPWIIREM-LTNMDHOVSA-N	n.a.	n.a.	n.a.	220.18	-4.842	4.0	4.738	1.0	0.0	12.53	3.0	2.0	InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6,14H,5,7-10H2,1-4H3/b13-12+/t14-,15+/m0/s1	UFBLHNHPWIIREM-LTNMDHOVSA-N	CC(=CCC/C(=C/1\CC[C@]2(C)[C@H](C1)O2)/C)C
NPC122130	BBTKHNQTIVMKND-DQYRGXSSSA-N	n.a.	n.a.	102010902	443.38	-5.704	5.347	6.736	3.0	2.0	52.82	5.0	5.0	InChI=1S/C29H49NO2/c1-18(2)23(30-32)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31-32H,7-17H2,1-6H3/b30-23+/t19-,20+,21-,22+,24+,25+,26-,27+,28-,29+/m1/s1	BBTKHNQTIVMKND-DQYRGXSSSA-N	CC(C)/C(=N/O)/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O
NPC122141	Annomontine	4-(9H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-amine	CHEMBL501413	5257090	261.1	-3.143	1.738	0.646	5.0	3.0	81.21	1.0	4.0	InChI=1S/C15H11N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-8,19H,(H2,16,18,20)	IUDMZJRPDRCJEB-UHFFFAOYSA-N	N=c1[nH]ccc(n1)c1nccc2c1[nH]c1c2cccc1
NPC122146	ISJBDHUGVDBULE-UHFFFAOYSA-N	n.a.	n.a.	15286416	393.19	-2.937	3.073	6.11	5.0	3.0	82.69	4.0	3.0	InChI=1S/C24H27NO4/c1-13(2)9-11-16-21-19(24(29)17(22(16)27)12-10-14(3)4)23(28)15-7-6-8-18(26)20(15)25(21)5/h6-10,26-27,29H,11-12H2,1-5H3	ISJBDHUGVDBULE-UHFFFAOYSA-N	CC(=CCc1c2c(c(=O)c3cccc(c3n2C)O)c(c(CC=C(C)C)c1O)O)C
NPC12215	BIBTVABFCFGSIJ-JLVIMGNISA-N	n.a.	n.a.	n.a.	550.2	-3.994	4.532	6.618	7.0	1.0	103.04	9.0	5.0	InChI=1S/C34H30O7/c1-21(20-39-27(36)15-14-22-10-6-4-7-11-22)18-26(35)30-31(38)29-25(23-12-8-5-9-13-23)19-28(37)40-32(29)24-16-17-34(2,3)41-33(24)30/h4-17,19,21,38H,18,20H2,1-3H3/b15-14+/t21-/m0/s1	BIBTVABFCFGSIJ-JLVIMGNISA-N	C[C@@H](CC(=O)c1c(c2c(cc(=O)oc2c2C=CC(C)(C)Oc12)c1ccccc1)O)COC(=O)/C=C/c1ccccc1
NPC122150	ISALEXQURCJBTI-GOUJMKNKSA-N	n.a.	n.a.	n.a.	470.38	-4.645	4.763	6.374	3.0	2.0	57.53	5.0	5.0	InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h20-22,24-27H,8-19H2,1-7H3/t21-,22+,24-,25-,26+,27-,28-,29+,30-,31+/m1/s1	ISALEXQURCJBTI-GOUJMKNKSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4[C@H](C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)C
NPC122164	QLZMOQILAYMPIF-MIUGBVLSSA-N	n.a.	n.a.	11293760	446.12	-4.019	1.418	1.537	10.0	5.0	159.05	5.0	4.0	InChI=1S/C22H22O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1	QLZMOQILAYMPIF-MIUGBVLSSA-N	COc1cc2c(c(=O)cc(c3ccc(cc3)O)o2)c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC122165	QZAFEVNTQOYYPS-MYGLTJDJSA-N	n.a.	n.a.	n.a.	534.1	-2.398	2.373	1.077	14.0	8.0	248.58	13.0	2.0	InChI=1S/C24H22O14/c25-13-5-1-11(9-15(13)27)3-7-17(29)37-21(23(33)34)19(31)20(32)22(24(35)36)38-18(30)8-4-12-2-6-14(26)16(28)10-12/h1-10,19-22,25-28,31-32H,(H,33,34)(H,35,36)/t19-,20-,21-,22+/m0/s1	QZAFEVNTQOYYPS-MYGLTJDJSA-N	c1cc(c(cc1C=CC(=O)O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)O)O)C(=O)O)O)O
NPC122172	HAXYQNFQUDHACW-CQSZACIVSA-N	n.a.	n.a.	n.a.	298.12	-2.912	0.889	2.452	4.0	0.0	60.44	6.0	2.0	InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/t14-/m1/s1	HAXYQNFQUDHACW-CQSZACIVSA-N	COC(=O)C[C@H]1CC=CC(=O)C1=C(C=Cc1ccccc1)O
NPC122175	Cylindrocyclophane F4	n.a.	CHEMBL1224864	46939503	688.26	-3.784	6.573	9.725	4.0	4.0	80.92	8.0	6.0	InChI=1S/C36H52Cl4O4/c1-23-9-3-5-11-27(13-7-15-33(37)38)36-31(43)21-26(22-32(36)44)18-24(2)10-4-6-12-28(14-8-16-34(39)40)35-29(41)19-25(17-23)20-30(35)42/h19-24,27-28,33-34,41-44H,3-18H2,1-2H3/t23-,24-,27+,28+/m0/s1	QZEVGBIFKZJWPF-KBJUPQRZSA-N	ClC(CCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H](Cc2cc(c1c(O)c2)O)C)CCCC(Cl)Cl)Cl
NPC122177	QMAYBMKBYCGXDH-RBSFLKMASA-N	n.a.	n.a.	n.a.	204.19	-5.558	5.043	6.223	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m1/s1	QMAYBMKBYCGXDH-RBSFLKMASA-N	CC(C)[C@H]1CC=C(C)[C@H]2CCC(=C[C@H]12)C
NPC12218	Maplexin B	[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL1933680	56835118	316.08	-0.98	-0.305	-0.571	9.0	6.0	156.91	4.0	2.0	InChI=1S/C13H16O9/c14-3-9-12(11(19)8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1	RLDCPODFUAIPRT-LUTQBAROSA-N	OC[C@H]1OC[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O
NPC122189	YYELUJGOTWMDNG-CBHOWOPOSA-N	n.a.	n.a.	n.a.	468.13	-1.988	-0.113	0.326	12.0	8.0	206.6	8.0	3.0	InChI=1S/C21H24O12/c22-4-3-9-1-2-14(11(23)5-9)32-21-19(29)18(28)17(27)15(33-21)8-31-20(30)10-6-12(24)16(26)13(25)7-10/h1-2,5-7,15,17-19,21-29H,3-4,8H2/t15-,17-,18+,19-,21-/m0/s1	YYELUJGOTWMDNG-CBHOWOPOSA-N	c1cc(c(cc1CCO)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O
NPC1222	PHEWILLIAJUBQE-AJSGNWPESA-N	n.a.	n.a.	44259577	478.11	-3.684	0.637	0.919	12.0	7.0	199.51	5.0	4.0	InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18?,19?,22-/m1/s1	PHEWILLIAJUBQE-AJSGNWPESA-N	COc1cc(c2c(c1)oc(c1ccc(c(c1)O)O)c(c2=O)O[C@@H]1C(C([C@H]([C@@H](CO)O1)O)O)O)O
NPC122200	ISMRCQPYIOMHBM-JHLRFVRYSA-N	n.a.	n.a.	101600146	480.31	-2.727	0.646	1.317	7.0	6.0	138.45	5.0	4.0	InChI=1S/C30H52O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h21-28,31H,3,7-19H2,1-2,4-6H3/t21-,22-,23+,24+,25+,26-,27+,28+,29+,30-/m1/s1	ISMRCQPYIOMHBM-JHLRFVRYSA-N	CCC(=C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC122206	GDKBRPGQPSYBTE-UHFFFAOYSA-N	n.a.	n.a.	18615842	320.24	-5.177	4.336	5.091	3.0	0.0	35.53	13.0	1.0	InChI=1S/C20H32O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h13,15-16H,4-12,14H2,1-3H3	GDKBRPGQPSYBTE-UHFFFAOYSA-N	CCCCCCCCCC(=O)CCc1ccc(c(c1)OC)OC
NPC12221	(S)-2-(1-Phenylallyl)Benzene-1,4-Diol	2-[(1S)-1-phenylprop-2-enyl]benzene-1,4-diol	CHEMBL403074	24769835	226.1	-2.585	3.167	3.152	2.0	2.0	40.46	3.0	2.0	InChI=1S/C15H14O2/c1-2-13(11-6-4-3-5-7-11)14-10-12(16)8-9-15(14)17/h2-10,13,16-17H,1H2/t13-/m0/s1	YWLDSNVXQNBZKU-ZDUSSCGKSA-N	C=C[C@@H](c1ccccc1)c1cc(ccc1O)O
NPC122212	(Z)-Prop-1-Ene-1,2,3-Tricarboxylic Acid	(Z)-prop-1-ene-1,2,3-tricarboxylic acid	CHEMBL347285	643757	174.02	-0.291	2.563	-0.296	6.0	3.0	111.9	4.0	0.0	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-	GTZCVFVGUGFEME-IWQZZHSRSA-N	OC(=O)C/C(=C/C(=O)O)/C(=O)O
NPC122225	VFCGRXCCUHLLIP-INIZCTEOSA-N	n.a.	n.a.	n.a.	534.21	-3.895	1.032	0.654	11.0	5.0	156.53	10.0	4.0	InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1/t16-/m0/s1	VFCGRXCCUHLLIP-INIZCTEOSA-N	COc1ccc2cc3-c4cc5c(cc4[C@H](C[n+]3cc2c1OC)O)OCO5
NPC122235	3,7-Dimethylocta-1,6-Dien-3-Yl 2-Aminobenzoate	3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate	CHEMBL3185660	23535	273.17	-4.561	3.728	4.419	3.0	2.0	52.32	7.0	1.0	InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3	WHIJSULEEDNKPD-UHFFFAOYSA-N	C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N
NPC122240	GKCQTPZPJOJIQY-WOIGANAZSA-N	n.a.	n.a.	n.a.	442.27	-3.451	3.774	5.847	5.0	3.0	94.83	5.0	3.0	InChI=1S/C27H38O5/c1-15(2)19-7-9-22-26(5,21(19)8-10-23(29)30)12-11-17(4)27(22,6)25(32)20-14-18(28)13-16(3)24(20)31/h13-14,17,21-22,28,31H,7-12H2,1-6H3,(H,29,30)/t17-,21+,22-,26-,27-/m0/s1	GKCQTPZPJOJIQY-WOIGANAZSA-N	CC(=C1CC[C@H]2[C@@](C)(CC[C@H](C)[C@]2(C)C(=O)c2cc(cc(C)c2O)O)[C@@H]1CCC(=O)O)C
NPC122245	2-Phenyl-2-[3,4,5-Trihydroxy-6-[[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxyacetonitrile	2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile	CHEMBL1967951	2180	457.16	-0.663	-0.216	-1.827	12.0	7.0	202.32	7.0	3.0	InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2	XUCIJNAGGSZNQT-UHFFFAOYSA-N	OCC1OC(OCC2OC(OC(c3ccccc3)C#N)C(C(C2O)O)O)C(C(C1O)O)O
NPC122259	PJCYDTKNZVGNGP-QPJJXVBHSA-N	n.a.	n.a.	13917396	242.09	-4.865	3.227	2.81	3.0	0.0	39.44	3.0	2.0	InChI=1S/C15H14O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-9H,1H2,2-3H3/b7-4+	PJCYDTKNZVGNGP-QPJJXVBHSA-N	C=C(C)/C=C/c1c(ccc2ccc(=O)oc12)OC
NPC12226	BBPRFNXIOUCRLL-WFNPIVJSSA-N	n.a.	n.a.	n.a.	482.29	-3.035	1.578	1.308	8.0	6.0	139.84	3.0	5.0	InChI=1S/C26H42O8/c1-12-14-5-6-17-25(4)10-13(33-23-20(30)19(29)18(28)15(11-27)34-23)9-24(2,3)16(25)7-8-26(17,21(12)31)22(14)32/h13-23,27-32H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18-,19+,20-,21+,22-,23-,25+,26+/m1/s1	BBPRFNXIOUCRLL-WFNPIVJSSA-N	C=C1[C@H]2CC[C@@H]3[C@@]4(C)C[C@@H](CC(C)(C)[C@@H]4CC[C@]3([C@H]1O)[C@@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC122262	XXLKHIOYFWRVBV-ZWENIOPQSA-N	n.a.	n.a.	101243334	620.43	-4.614	4.223	4.671	8.0	6.0	139.84	4.0	6.0	InChI=1S/C36H60O8/c1-18(2)20-15-22(39)30-34(20,6)13-14-35(7)26-19(9-12-36(30,35)8)33(5)11-10-25(32(3,4)24(33)16-21(26)38)44-31-29(42)28(41)27(40)23(17-37)43-31/h9,18,20-31,37-42H,10-17H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,27+,28-,29+,30-,31-,33+,34-,35-,36+/m0/s1	XXLKHIOYFWRVBV-ZWENIOPQSA-N	CC(C)[C@@H]1C[C@H]([C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1C[C@@H]3O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC122266	XLTANSFXBPNHCI-WVPSKIRCSA-N	n.a.	n.a.	56599662	516.38	-4.662	4.308	5.203	5.0	3.0	86.99	4.0	5.0	InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1	XLTANSFXBPNHCI-WVPSKIRCSA-N	CC(C)[C@@H]1C[C@H]([C@@H]2[C@@]3(C)CC=C4[C@@H]([C@H](C[C@H]5C(C)(C)[C@H](CC[C@]45C)O)OC(=O)C)[C@]3(C)CC[C@@]12CO)O
NPC122277	DTQGSXNBQHVJOM-CDVOCIRXSA-N	n.a.	n.a.	n.a.	1106.55	-2.842	0.812	1.163	24.0	13.0	372.36	17.0	9.0	InChI=1S/C53H86O24/c1-21(19-69-47-41(63)39(61)35(57)23(3)70-47)9-14-53(67)22(2)34-30(77-53)16-29-27-8-7-25-15-26(10-12-51(25,5)28(27)11-13-52(29,34)6)71-49-43(65)45(37(59)32(18-55)73-49)76-50-44(66)46(38(60)33(74-50)20-68-24(4)56)75-48-42(64)40(62)36(58)31(17-54)72-48/h7,21-23,26-50,54-55,57-67H,8-20H2,1-6H3/t21-,22+,23+,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52+,53+/m1/s1	DTQGSXNBQHVJOM-CDVOCIRXSA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC122279	ONRDFNTYASFICP-JSDLCKDKSA-N	n.a.	n.a.	n.a.	841.35	-3.471	2.064	3.404	17.0	7.0	243.6	11.0	7.0	InChI=1S/C43H55NO16/c1-18(45)16-43(53)17-29(34-23(36(43)42(52)54-7)13-24-35(39(34)51)38(50)33-22(37(24)49)9-8-10-27(33)47)58-31-14-25(44(5)6)40(20(3)56-31)60-32-15-28(48)41(21(4)57-32)59-30-12-11-26(46)19(2)55-30/h8-10,13,19-21,25-26,28-32,36,40-41,46-48,51,53H,11-12,14-17H2,1-7H3/t19-,20+,21+,25+,26+,28+,29+,30+,31-,32-,36-,40+,41+,43+/m0/s1	ONRDFNTYASFICP-JSDLCKDKSA-N	CC(=O)C[C@]1(C[C@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@@H]1CC[C@H]([C@H](C)O1)O)O)N(C)C)O
NPC122289	PZUDCPSZWPLXKT-VDJLVHAZSA-N	n.a.	n.a.	5318814	498.23	-5.757	4.028	4.475	8.0	0.0	81.68	7.0	4.0	InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+/t15-,16-,23+/m0/s1	PZUDCPSZWPLXKT-VDJLVHAZSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)[C@@H](C)Cc2cc(c(c(c2-c2c1cc1c(c2OC)OCO1)OC)OC)OC
NPC122306	LSXNDESCRJSFBR-LCCNWPCHSA-N	n.a.	n.a.	5318947	696.2	-2.824	3.597	6.589	10.0	8.0	180.3	6.0	8.0	InChI=1S/C42H32O10/c43-26-7-3-21(4-8-26)1-2-22-13-33(49)39-35(14-22)51-41(23-5-9-27(44)10-6-23)37(39)25-17-34(50)40-36(18-25)52-42(31-12-11-28(45)20-32(31)48)38(40)24-15-29(46)19-30(47)16-24/h1-20,37-38,41-50H/b2-1+/t37-,38-,41+,42+/m0/s1	LSXNDESCRJSFBR-LCCNWPCHSA-N	C(=C\c1cc(c2c(c1)O[C@H](c1ccc(cc1)O)[C@H]2c1cc(c2c(c1)O[C@H](c1ccc(cc1O)O)[C@H]2c1cc(cc(c1)O)O)O)O)/c1ccc(cc1)O
NPC12231	1,16-Hexadecanediol	hexadecane-1,16-diol	CHEMBL448715	82184	258.26	-4.271	3.316	4.93	2.0	2.0	40.46	15.0	0.0	InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2	GJBXIPOYHVMPQJ-UHFFFAOYSA-N	OCCCCCCCCCCCCCCCCO
NPC122317	IADMIUYBUNCODN-UHFFFAOYSA-N	n.a.	n.a.	n.a.	282.1	-3.925	2.19	2.16	5.0	0.0	53.35	2.0	4.0	InChI=1S/C16H14N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h5-8H,3-4H2,1-2H3	IADMIUYBUNCODN-UHFFFAOYSA-N	COc1cc2c3ccnc4CCC(=O)n(c2cc1OC)c34
NPC122318	FSLPMRQHCOLESF-UHFFFAOYSA-N	n.a.	n.a.	225688	426.39	-6.357	5.667	7.352	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3	FSLPMRQHCOLESF-UHFFFAOYSA-N	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(C(C)(C)C5CCC34C)O)C2C1C
NPC122319	ZSTPNQLNQBRLQF-GKSQQYPGSA-N	n.a.	n.a.	n.a.	317.13	-2.033	1.118	0.672	6.0	2.0	71.39	1.0	5.0	InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15-,16+,17+/m1/s1	ZSTPNQLNQBRLQF-GKSQQYPGSA-N	CO[C@@H]1C=C[C@]23c4cc5c(cc4[C@@H](N(C[C@H]3O)[C@H]2C1)O)OCO5
NPC122323	GMHWATCMBXIANN-IOJUAHGHSA-N	n.a.	n.a.	5281267	405.29	-3.554	2.833	3.003	5.0	1.0	66.84	6.0	3.0	InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1	GMHWATCMBXIANN-IOJUAHGHSA-N	C[C@H]1/C(=C/C(=O)OCC[NH+](C)C)/CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@H](CC[C@]21C)O
NPC122339	UHERRNNNKBWWKU-BBTAMKDRSA-N	n.a.	CHEMBL2407389	73356653	394.2	-4.266	0.956	1.374	7.0	4.0	116.45	1.0	6.0	InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+,16-,17-,19-,20-,21+/m0/s1	UHERRNNNKBWWKU-BBTAMKDRSA-N	CO[C@H]1O[C@]2(O)[C@H]([C@H]3[C@@]1([C@@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O)O
NPC122355	OHXDPXPZNDUNMG-PDHIKYSRSA-N	n.a.	n.a.	n.a.	526.26	-2.842	1.279	4.851	8.0	6.0	147.68	9.0	3.0	InChI=1S/C30H38O8/c1-15(2)7-8-17(16(3)4)13-21-24(33)20(11-12-30(5,6)37)25(34)23-26(35)27(36)29(38-28(21)23)19-10-9-18(31)14-22(19)32/h7,9-10,14,17,27,29,31-34,36-37H,3,8,11-13H2,1-2,4-6H3/t17-,27-,29+/m0/s1	OHXDPXPZNDUNMG-PDHIKYSRSA-N	CC(=CC[C@@H](Cc1c(c(CCC(C)(C)O)c(c2C(=O)[C@@H]([C@@H](c3ccc(cc3O)O)Oc12)O)O)O)C(=C)C)C
NPC122357	FOOOHAFYCMYYBP-QLDOSHOCSA-N	n.a.	n.a.	5321295	714.4	-4.863	3.245	4.33	11.0	3.0	153.51	12.0	8.0	InChI=1S/C20H28O11/c1-8(22)10-3-5-11(6-4-10)29-20-18(16(26)14(24)12(7-21)30-20)31-19-17(27)15(25)13(23)9(2)28-19/h3-6,9,12-21,23-27H,7H2,1-2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1	FOOOHAFYCMYYBP-QLDOSHOCSA-N	CC(=O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC122361	GAIYJSQKRRARSH-VXOKYEDTSA-N	n.a.	n.a.	n.a.	370.14	-4.704	3.054	3.181	6.0	0.0	63.22	5.0	4.0	InChI=1S/C21H22O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9-10,12,18H,1,8,11H2,2-4H3/t12-,18+,21+/m0/s1	GAIYJSQKRRARSH-VXOKYEDTSA-N	C=CC[C@@]12C=C(C(=O)C(=C2O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OC)OC
NPC122362	TUWRBFMVJOJFCL-SZGKVTBMSA-N	n.a.	n.a.	15559069	454.34	-5.482	4.895	5.511	3.0	1.0	46.53	3.0	4.0	InChI=1S/C30H46O3/c1-20(2)9-8-10-21(3)17-22-11-12-24-28(6)15-14-25(31)27(4,5)23(28)13-16-29(24,7)30(22)18-26(32)33-19-30/h8-10,17,22-25,31H,11-16,18-19H2,1-7H3/b10-8+,21-17+/t22-,23+,24-,25+,28+,29-,30+/m1/s1	TUWRBFMVJOJFCL-SZGKVTBMSA-N	CC(=C/C=C/C(=C/[C@H]1CC[C@@H]2[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]21CC(=O)OC2)O)/C)C
NPC122363	PPRFIMGXDRYLGD-UHFFFAOYSA-N	n.a.	n.a.	25096977	586.37	-5.787	5.92	8.319	5.0	1.0	80.67	10.0	4.0	InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h25-29H,6-8H2,1-5H3	PPRFIMGXDRYLGD-UHFFFAOYSA-N	CCCC(=O)c1c(c(C)c(c(CC2=C(C(C)(C)C(=O)C(=C2O)C(=O)C)O)c1O)O)O
NPC122365	Abyssinoflavanone Vi	(2S)-5,7-dihydroxy-2-[7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one	CHEMBL389650	16737096	364.13	-4.215	3.936	5.322	5.0	2.0	79.9	3.0	4.0	InChI=1S/C22H20O5/c1-12(2)3-4-13-7-15(8-14-5-6-26-22(13)14)19-11-18(25)21-17(24)9-16(23)10-20(21)27-19/h3,5-10,19,23-24H,4,11H2,1-2H3/t19-/m0/s1	MXJNLOCPZJNQMY-IBGZPJMESA-N	CC(=CCc1cc(cc2c1occ2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C
NPC122366	GSJDAQQWMTXNPK-PHTIMLHRSA-N	n.a.	n.a.	n.a.	458.18	-2.102	-0.636	0.151	11.0	7.0	178.53	8.0	2.0	InChI=1S/C21H30O11/c1-2-13(8-6-4-3-5-7-9-22)31-19-17(26)16(25)15(24)14(32-19)10-29-20-18(27)21(28,11-23)12-30-20/h5,7,13-20,22-28H,2,9-12H2,1H3/b7-5+/t13-,14+,15+,16-,17+,18-,19+,20+,21+/m0/s1	GSJDAQQWMTXNPK-PHTIMLHRSA-N	CC[C@@H](C#CC#C/C=C/CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O
NPC122369	MUWSKAXEQCKXQN-KJRKMCEKSA-N	n.a.	n.a.	177855	569.18	-2.145	-0.873	0.651	11.0	7.0	195.75	15.0	2.0	InChI=1S/C25H33Cl2N5O6/c1-3-16(29)21(35)25(12-33,22(36)20(34)14(10-28)13-8-6-5-7-9-13)32(23(37)17(30)4-2)24(38)19-18(27)15(26)11-31-19/h5-10,12,14-19,22,28,31,36H,3-4,11,29-30H2,1-2H3/t14?,15-,16?,17?,18?,19+,22-,25+/m1/s1	MUWSKAXEQCKXQN-KJRKMCEKSA-N	CCC(C(=O)[C@@](C=O)([C@@H](C(=O)C(C=N)c1ccccc1)O)N(C(=O)C(CC)N)C(=O)[C@@H]1C([C@@H](CN1)Cl)Cl)N
NPC122371	IDASJTBLBSIWHG-LSDHHAIUSA-N	n.a.	n.a.	146425	608.17	-3.479	0.231	0.199	15.0	7.0	227.2	9.0	5.0	InChI=1S/C20H22O6/c1-24-18-5-3-12(9-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-19(25-2)17(22)10-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1	IDASJTBLBSIWHG-LSDHHAIUSA-N	COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)O)OC)cc1O
NPC122398	VMULEITVZASJMA-MAPXQVSGSA-N	n.a.	n.a.	n.a.	486.22	-1.265	-1.277	-2.907	16.0	10.0	248.34	8.0	3.0	InChI=1S/C18H30N8O8/c1-25-4-7(28)10-11(16(25)31)23-18(22-10)24-15-12(26(2)9(29)3-21-6-19)13(30)14(34-17(20)32)8(5-27)33-15/h6-8,10-15,27-28,30H,3-5H2,1-2H3,(H2,19,21)(H2,20,32)(H2,22,23,24)/t7-,8+,10-,11+,12-,13-,14+,15-/m1/s1	VMULEITVZASJMA-MAPXQVSGSA-N	CN1C[C@H]([C@@H]2[C@@H](C1=O)NC(=N2)N[C@H]1[C@@H]([C@H]([C@H]([C@H](CO)O1)OC(=N)O)O)N(C)C(=O)CNC=N)O
NPC122405	ISSPUSZYYOWQJE-LBGGBEFWSA-N	n.a.	n.a.	10938621	416.27	-6.768	5.463	7.689	2.0	0.0	18.46	0.0	5.0	InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m0/s1	ISSPUSZYYOWQJE-LBGGBEFWSA-N	CC1(C)/C=C/C[C@]2(C)[C@@H](CC[C@]3(C)[C@H](Cc4ccccc4O3)C1)Cc1ccccc1O2
NPC122409	QIMBQAFHVVTXTD-UITAMQMPSA-N	n.a.	n.a.	6412242	165.04	-1.77	0.736	1.312	4.0	2.0	69.89	2.0	1.0	InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5-	QIMBQAFHVVTXTD-UITAMQMPSA-N	c1cc(ccc1C(=O)/C=N\O)O
NPC12241	PIAVWKNSDNBFSQ-QAAFULBCSA-N	n.a.	n.a.	n.a.	574.1	-4.383	0.296	1.239	15.0	10.0	268.04	5.0	5.0	InChI=1S/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2/t16-,21-,23+,24-,25+/m1/s1	PIAVWKNSDNBFSQ-QAAFULBCSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](c2c(cc3c(c(=O)c4cc(c(cc4o3)O)O)c2O)O)O1)O)O)O
NPC122411	JDWGXVXQFARQIG-HEHXZWNGSA-N	n.a.	n.a.	n.a.	1251.6	-1.973	0.182	-1.135	29.0	17.0	486.1	38.0	4.0	InChI=1S/C58H85N13O16S/c1-31(2)26-40(54(83)65-37(49(60)78)22-25-88-5)64-46(75)30-61-51(80)41(28-35-16-18-36(73)19-17-35)67-55(84)42(27-34-12-7-6-8-13-34)68-57(86)48(33(4)72)70-53(82)38(14-9-10-23-59)66-56(85)44-15-11-24-71(44)58(87)43(29-47(76)77)69-50(79)32(3)62-52(81)39-20-21-45(74)63-39/h6-8,12-13,16-19,31-33,37-44,48,72-73H,9-11,14-15,20-30,59H2,1-5H3,(H2,60,78)(H,61,80)(H,62,81)(H,63,74)(H,64,75)(H,65,83)(H,66,85)(H,67,84)(H,68,86)(H,69,79)(H,70,82)(H,76,77)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44+,48-/m0/s1	JDWGXVXQFARQIG-HEHXZWNGSA-N	CC(C)C[C@@H](C(=N[C@@H](CCSC)C(=N)O)O)N=C(CN=C([C@H](Cc1ccc(cc1)O)N=C([C@H](Cc1ccccc1)N=C([C@H]([C@@H](C)O)N=C([C@H](CCCCN)N=C([C@H]1CCCN1C(=O)[C@H](CC(=O)O)N=C([C@H](C)N=C([C@@H]1CCC(=N1)O)O)O)O)O)O)O)O)O
NPC122414	OQMZNAMGEHIHNN-ZIJHXTSPSA-N	n.a.	n.a.	20843308	410.35	-6.604	5.935	6.658	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1	OQMZNAMGEHIHNN-ZIJHXTSPSA-N	CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC122415	GGPUTPVILFAMBK-WWDUYRIUSA-N	n.a.	n.a.	101967008	468.32	-5.423	4.467	5.269	4.0	2.0	66.76	0.0	6.0	InChI=1S/C30H44O4/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18)23(22(25)32)34-24(30)33/h8-9,19-23,31-32H,10-16H2,1-7H3/t19-,20+,21+,22+,23+,27-,28+,29+,30-/m0/s1	GGPUTPVILFAMBK-WWDUYRIUSA-N	CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]32[C@@H]([C@H]1O)OC3=O)O
NPC122418	3Alpha-Hydroxyurs-12-Ene	(3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol	CHEMBL461182	12358389	426.39	-6.867	5.971	7.47	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24-,25+,27-,28+,29-,30-/m1/s1	FSLPMRQHCOLESF-ACUMZOKISA-N	C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C
NPC122422	OKILVWSNJYSCMZ-IUNBOQICSA-N	n.a.	n.a.	10623623	454.38	-5.81	4.982	6.303	2.0	1.0	37.3	6.0	5.0	InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22?,23-,24+,25+,28-,29+,30-,31+/m1/s1	OKILVWSNJYSCMZ-IUNBOQICSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C)C(C)CO
NPC122432	DVKRBDZWNSHISF-UONOGXRCSA-N	n.a.	n.a.	17754954	342.11	-3.708	2.958	2.997	6.0	2.0	85.22	4.0	4.0	InChI=1S/C19H18O6/c20-15-3-1-12(7-16(15)21)6-14-13(9-23-19(14)22)5-11-2-4-17-18(8-11)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2/t13-,14+/m0/s1	DVKRBDZWNSHISF-UONOGXRCSA-N	c1cc(c(cc1C[C@@H]1[C@@H](Cc2ccc3c(c2)OCO3)COC1=O)O)O
NPC122434	OHVJCFZJKPEJRL-BOWLQXBNSA-N	n.a.	n.a.	190453	458.16	-3.945	2.677	3.363	9.0	5.0	141.98	3.0	5.0	InChI=1S/C24H26O9/c1-24(2)20(27)7-12-3-11-6-17(32-18(11)9-19(12)33-24)13-4-14(25)8-15(5-13)31-23-22(29)21(28)16(26)10-30-23/h3-6,8-9,16,20-23,25-29H,7,10H2,1-2H3/t16-,20?,21+,22-,23+/m1/s1	OHVJCFZJKPEJRL-BOWLQXBNSA-N	CC1(C)C(Cc2cc3cc(c4cc(cc(c4)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)oc3cc2O1)O
NPC122436	Arenarine C	1-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone	CHEMBL1957115	188439	240.09	-3.554	2.325	2.486	4.0	1.0	54.98	2.0	3.0	InChI=1S/C14H12N2O2/c1-8(17)13-14-11(5-6-15-13)10-4-3-9(18-2)7-12(10)16-14/h3-7,16H,1-2H3	SNGVLDNQSXBDPZ-UHFFFAOYSA-N	CC(=O)c1c2c(ccn1)c1ccc(cc1[nH]2)OC
NPC122455	LIFKAAHZMQCHLG-NFDVQTHOSA-N	n.a.	n.a.	101630496	316.19	-2.352	2.036	1.689	6.0	4.0	99.38	3.0	3.0	InChI=1S/C31H54O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h15,20-25,27-28,32H,9-14,16-19H2,1-8H3/t21-,22+,23-,24-,25+,27-,28+,29+,30-,31+/m1/s1	LIFKAAHZMQCHLG-NFDVQTHOSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)C3=CC[C@]12C)O)C(C)C
NPC122467	Alcesefoliside	2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one	CHEMBL444468	11828754	756.21	-3.531	-0.293	-0.149	20.0	12.0	328.35	8.0	6.0	InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1	HKNBJSRIYRDSLB-MIORVHIISA-N	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O
NPC122470	HTVILJWNNLIWMP-IJDPAOOOSA-N	n.a.	n.a.	n.a.	329.27	-3.37	3.998	4.423	2.0	1.0	29.1	2.0	4.0	InChI=1S/C22H35NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13-14,17-20,23H,5-12H2,1-4H3/t14-,17-,18+,19-,20-,21-,22+/m0/s1	HTVILJWNNLIWMP-IJDPAOOOSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)NC
NPC122471	Lysianadioic Acid	(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid	CHEMBL253846	25110755	215.09	-1.102	-0.538	-1.839	7.0	5.0	136.83	7.0	0.0	InChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)/b5-2-	FQUBLGQMXQHASY-DJWKRKHSSA-N	NC(=N)NCC/C=C(\C(=O)O)/CC(=O)O
NPC122475	MYEJFUXQJGHEQK-VHQBXUGUSA-N	n.a.	n.a.	52931497	530.29	-3.879	2.048	2.467	8.0	4.0	129.59	3.0	6.0	InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24-,25-,26?,27-,28-,29+,30-/m0/s1	MYEJFUXQJGHEQK-VHQBXUGUSA-N	CC1[C@@H]([C@@H](C([C@@H](O1)O[C@H]1CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)c1ccc(=O)oc1)O)O)O
NPC122476	UQRIWUJVYILWMU-DGUWLTKGSA-N	n.a.	n.a.	n.a.	276.25	-5.611	4.804	5.365	1.0	1.0	20.23	0.0	4.0	InChI=1S/C19H32O/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-13(14(20)12-19)5-6-16(18)19/h13-16,20H,4-12H2,1-3H3/t13-,14+,15-,16+,18-,19+/m1/s1	UQRIWUJVYILWMU-DGUWLTKGSA-N	CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]23)[C@H](C1)O
NPC122487	CUUMXRBKJIDIAY-UHFFFAOYSA-N	n.a.	n.a.	528708	200.16	-5.749	4.611	5.165	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3	CUUMXRBKJIDIAY-UHFFFAOYSA-N	CC(C)C1CC=C(C)c2ccc(C)cc12
NPC122493	D-Phenylalanine	(2R)-2-azaniumyl-3-phenylpropanoate	CHEMBL379630	6919011;71567	165.08	-1.627	0.406	-1.507	3.0	3.0	63.32	3.0	1.0	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1	COLNVLDHVKWLRT-MRVPVSSYSA-N	c1ccc(cc1)C[C@H](C(=O)O)N
NPC122501	RNJHIYAJJKOFIO-UHFFFAOYSA-N	n.a.	n.a.	10889963	238.06	-5.062	2.945	3.544	3.0	1.0	54.37	0.0	3.0	InChI=1S/C15H10O3/c1-8-6-11-12(7-13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3	RNJHIYAJJKOFIO-UHFFFAOYSA-N	Cc1cc2c(cc1O)C(=O)c1ccccc1C2=O
NPC122504	Euphorbiasteroid	n.a.	CHEMBL1437184	15940183	552.27	-4.713	3.784	4.265	8.0	0.0	108.5	8.0	5.0	InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1	SDGDWRYYHQOQOJ-XXMLZKCSSA-N	O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1
NPC122510	AXUWBWDLAWSZPB-UHFFFAOYSA-N	n.a.	n.a.	409735	215.08	-2.424	1.213	0.891	6.0	2.0	82.86	2.0	3.0	InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6,8H,4H2,(H,11,12,13,14,15)	AXUWBWDLAWSZPB-UHFFFAOYSA-N	c1cc(CN=C2C3C(=NC=N3)NC=N2)oc1
NPC122512	DIDKWDDDUNDCBA-AWEZNQCLSA-N	n.a.	n.a.	n.a.	274.08	-3.139	2.624	2.26	5.0	4.0	90.15	1.0	3.0	InChI=1S/C15H14O5/c16-8-1-2-10(12(18)5-8)14-4-3-11-13(19)6-9(17)7-15(11)20-14/h1-2,5-7,14,16-19H,3-4H2/t14-/m0/s1	DIDKWDDDUNDCBA-AWEZNQCLSA-N	c1cc(c(cc1O)O)[C@@H]1CCc2c(cc(cc2O1)O)O
NPC122513	QUPHIMRKLSEULX-UHFFFAOYSA-N	n.a.	n.a.	12445134	184.07	-1.329	1.894	0.883	4.0	1.0	47.92	3.0	1.0	InChI=1S/C9H12O4/c1-11-7-5-9(13-3)8(12-2)4-6(7)10/h4-5,10H,1-3H3	QUPHIMRKLSEULX-UHFFFAOYSA-N	COc1cc(c(cc1O)OC)OC
NPC122519	BHWUKOCNOLCGLB-OAEUSZHOSA-N	n.a.	n.a.	102339348	344.22	-2.987	1.553	1.577	6.0	4.0	107.22	12.0	1.0	InChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17-/m0/s1	BHWUKOCNOLCGLB-OAEUSZHOSA-N	CC[C@@H]([C@@H]1C[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O1)O)O
NPC12253	NEEQFPMRODQIKX-REOHCLBHSA-M	n.a.	n.a.	25201828	176.04	-1.248	-0.982	-3.59	7.0	5.0	129.72	5.0	0.0	InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1	NEEQFPMRODQIKX-REOHCLBHSA-M	C([C@@H](C(=O)[O-])N)NC(=O)C(=O)O
NPC122561	DWHUFBHXOAKONN-UHFFFAOYSA-N	n.a.	n.a.	15078287	574.22	-4.31	2.957	3.116	9.0	2.0	120.75	15.0	3.0	InChI=1S/C30H38O9S/c1-6-14-38-30-27(39-19-20-10-8-7-9-11-20)17-22(18-28(30)40(5,33)34)24(32)13-12-23(31)21-15-25(35-2)29(37-4)26(16-21)36-3/h7-11,15-18,23-24,31-32H,6,12-14,19H2,1-5H3	DWHUFBHXOAKONN-UHFFFAOYSA-N	CCCOc1c(cc(cc1S(=O)(=O)C)C(CCC(c1cc(c(c(c1)OC)OC)OC)O)O)OCc1ccccc1
NPC122563	ONBWJWYUHXVEJS-PEAXOMLKSA-N	n.a.	n.a.	118701642	271.12	-2.268	0.646	-0.14	4.0	3.0	61.72	0.0	5.0	InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9?,10-,12+,15?,16+/m1/s1	ONBWJWYUHXVEJS-PEAXOMLKSA-N	c1cc(c2c3c1C[C@@H]1C4C=C[C@@H](C([C@]34CCN1)O2)O)O
NPC122581	YWFMHFBFSKQAMK-VQHVLOKHSA-N	n.a.	n.a.	91695620	240.21	-5.604	4.934	4.722	2.0	0.0	26.3	10.0	0.0	InChI=1S/C15H28O2/c1-13(2)9-7-5-6-8-10-15(16)17-12-11-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+	YWFMHFBFSKQAMK-VQHVLOKHSA-N	CC(C)/C=C/CCCCC(=O)OCCC(C)C
NPC122593	RHRRHHZEVNNTPT-ZRLALWQZSA-N	n.a.	n.a.	101259885	421.21	-0.855	1.824	2.278	8.0	2.0	104.35	4.0	5.0	InChI=1S/C22H31NO7/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(27-4)21(25)28-18)30-22(16,29-15)9-6-10-23(13,17)26/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-,23?/m0/s1	RHRRHHZEVNNTPT-ZRLALWQZSA-N	CC[C@H]([C@H]1CC[C@@H]2[C@H]3[C@H]4[C@H](C)/C(=C/5\C(=C(C(=O)O5)OC)C)/O[C@]4(CCCN13=O)O2)O
NPC122601	DYGGJZQCTQNOMK-VLBQUPBISA-N	n.a.	n.a.	5321126	460.37	-4.264	4.179	3.382	5.0	3.0	72.8	5.0	4.0	InChI=1S/C28H48N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,17-25,31-32H,9-15H2,1-7H3,(H,29,33)/b16-8+/t17?,18?,19?,20?,21?,22?,23-,24-,25+,27?,28?/m0/s1	DYGGJZQCTQNOMK-VLBQUPBISA-N	C/C=C(\C)/C(=N[C@H]1[C@H](CC2(C)C3CCC4(C)C(CCC4C3CCC2[C@H]1O)C(C)N(C)C)O)O
NPC122604	DUMGUBGOMIWXTN-OAIGWWADSA-N	n.a.	n.a.	100998033	458.11	-2.162	0.09	1.116	13.0	4.0	195.35	10.0	2.0	InChI=1S/C19H22O13/c1-7(20)28-6-13-16(29-8(2)21)17(30-9(3)22)15(25)19(32-13)31-10-4-11(23)14(18(26)27)12(24)5-10/h4-5,13,15-17,19,23-25H,6H2,1-3H3,(H,26,27)/t13-,15-,16-,17-,19-/m1/s1	DUMGUBGOMIWXTN-OAIGWWADSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(c(c(c2)O)C(=O)O)O)O1)O)OC(=O)C)OC(=O)C
NPC122610	PYDMGSCBOZAZJX-BVGQSLNGSA-N	n.a.	n.a.	52937473	315.15	-2.381	1.25	1.465	5.0	1.0	59.0	3.0	4.0	InChI=1S/C18H21NO4/c1-11(20)23-13-3-4-18-5-6-19(17(18)8-13)10-12-7-15(21)16(22-2)9-14(12)18/h3-4,7,9,13,17,21H,5-6,8,10H2,1-2H3/t13-,17+,18+/m1/s1	PYDMGSCBOZAZJX-BVGQSLNGSA-N	CC(=O)O[C@@H]1C=C[C@]23CCN(Cc4cc(c(cc24)OC)O)[C@H]3C1
NPC122611	ITAQGRSJJGHHKP-QHINIFMUSA-N	n.a.	n.a.	n.a.	680.23	-3.476	-0.193	0.529	16.0	6.0	245.04	8.0	6.0	InChI=1S/C32H40O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t15-,16-,19-,20+,21-,22+,23-,24-,25+,26-,28-,30+,31-,32+/m0/s1	ITAQGRSJJGHHKP-QHINIFMUSA-N	CC(=CC(=O)O[C@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@H]4[C@]2(C)C=C(C(=O)C(=C2C[C@@H]3OC1=O)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)C(=O)OC)C
NPC122614	GRODRRJBLWFRFZ-WNLSXJKCSA-N	n.a.	n.a.	n.a.	368.13	-5.337	3.377	3.263	6.0	1.0	74.22	4.0	4.0	InChI=1S/C21H20O6/c1-24-18-4-2-14(10-17(18)22)9-16-15(12-27-21(16)23)8-13-3-5-19-20(11-13)26-7-6-25-19/h2-5,9-11,15,22H,6-8,12H2,1H3/b16-9+/t15-/m0/s1	GRODRRJBLWFRFZ-WNLSXJKCSA-N	COc1ccc(/C=C/2\[C@@H](Cc3ccc4c(c3)OCCO4)COC2=O)cc1O
NPC12262	FRTIRZDYHKNXHV-LHLIQPBNSA-N	n.a.	n.a.	n.a.	172.05	-2.671	1.425	2.212	2.0	0.0	26.3	1.0	1.0	InChI=1S/C11H8O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h1,5,7,10H,8-9H2/t6-,10-/m1/s1	FRTIRZDYHKNXHV-LHLIQPBNSA-N	C#CC#CC=C=C[C@@H]1CCC(=O)O1
NPC122623	5,3'-Dipropanoyloxy-3,6,7,4'-Tetramethoxyflavone	[2-methoxy-5-(3,6,7-trimethoxy-4-oxo-5-propanoyloxychromen-2-yl)phenyl] propanoate	CHEMBL518205	10961939	486.15	-5.38	2.88	3.689	10.0	0.0	119.73	11.0	3.0	InChI=1S/C25H26O10/c1-7-18(26)33-15-11-13(9-10-14(15)29-3)22-25(32-6)21(28)20-16(34-22)12-17(30-4)23(31-5)24(20)35-19(27)8-2/h9-12H,7-8H2,1-6H3	XSZOOYSZBJIXTE-UHFFFAOYSA-N	CCC(=O)Oc1cc(ccc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)CC)OC
NPC122647	ITBIJGTUAQJEBZ-UHFFFAOYSA-N	n.a.	n.a.	13850221	256.11	-4.853	3.125	3.653	3.0	0.0	47.28	4.0	2.0	InChI=1S/C16H16O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-10H,3,5H2,1-2H3	ITBIJGTUAQJEBZ-UHFFFAOYSA-N	CC(=CCCc1cc(C2=CC(=O)C=CC2=O)oc1)C
NPC122652	ASYVPSXPLASKAF-OBWTZDJZSA-N	n.a.	n.a.	15385758	540.17	-4.295	2.197	3.627	7.0	1.0	99.13	8.0	4.0	InChI=1S/C26H37BrO7/c1-14(28)32-13-23(27)24(4)8-6-18-17(11-24)20(33-15(2)29)10-22-25(18,5)12-21(34-16(3)30)19-7-9-26(19,22)31/h6,17,19-23,31H,7-13H2,1-5H3/t17-,19+,20-,21-,22+,23+,24+,25+,26-/m1/s1	ASYVPSXPLASKAF-OBWTZDJZSA-N	CC(=O)OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@@H](C[C@H]1[C@@]2(C)C[C@H]([C@@H]2CC[C@]12O)OC(=O)C)OC(=O)C)Br
NPC122666	GPBOEIMNJNTXIT-UHFFFAOYSA-N	n.a.	n.a.	557086	96.09	-2.719	2.066	2.622	0.0	0.0	0.0	0.0	2.0	InChI=1S/C7H12/c1-6-3-4-7(6,2)5-6/h3-5H2,1-2H3	GPBOEIMNJNTXIT-UHFFFAOYSA-N	CC12CCC2(C)C1
NPC12269	ITYNGVSTWVVPIC-NSIINPIOSA-N	n.a.	n.a.	91746537	204.19	-5.707	5.195	5.304	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12-,13-,14-/m0/s1	ITYNGVSTWVVPIC-NSIINPIOSA-N	C=C1CC[C@H]2[C@@H]([C@H]3C(C)CC[C@@H]13)C2(C)C
NPC122725	AXNVHPCVMSNXNP-JVDJOBJGSA-N	n.a.	n.a.	102004824	268.17	-1.781	1.39	1.806	4.0	1.0	71.44	6.0	1.0	InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52-,53+,54+,55-/m0/s1	AXNVHPCVMSNXNP-JVDJOBJGSA-N	C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C
NPC122731	BWKPDQKMMAXXTQ-CFUVFVSPSA-N	n.a.	n.a.	6476125	770.24	-4.611	1.806	2.63	17.0	2.0	225.95	21.0	4.0	InChI=1S/C38H42O17/c1-22(39)47-19-28-33(50-24(3)41)32(45)34(51-25(4)42)36(52-28)54-37-38(21-49-23(2)40,55-31(44)18-16-27-13-9-6-10-14-27)35(46)29(53-37)20-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/b17-15+,18-16+/t28-,29+,32+,33-,34-,35+,36-,37-,38?/m1/s1	BWKPDQKMMAXXTQ-CFUVFVSPSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1C(COC(=O)C)([C@H]([C@H](COC(=O)/C=C/c2ccccc2)O1)O)OC(=O)/C=C/c1ccccc1)OC(=O)C)O)OC(=O)C
NPC122740	SNMIMWYZCXBQQW-SFVWDYPZSA-N	n.a.	n.a.	5315456	234.16	-3.976	3.909	4.413	2.0	1.0	33.37	3.0	2.0	InChI=1S/C15H22O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12,15-16H,5-6,8H2,1-3H3/t12-,15?/m0/s1	SNMIMWYZCXBQQW-SFVWDYPZSA-N	CC(C)Cc1cc(co1)[C@H]1CC=C(C)C(C1)O
NPC12275	Dalbergiphenol	2,4-dimethoxy-5-(1-phenylprop-2-enyl)phenol	CHEMBL451345	44559636	270.13	-4.349	3.47	3.496	3.0	1.0	38.69	5.0	2.0	InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3	SLLCQEPKLKMZKP-UHFFFAOYSA-N	C=CC(c1ccccc1)c1cc(c(cc1OC)OC)O
NPC122752	DCBUZOVCNASVLD-UFEHTTNFSA-N	n.a.	n.a.	n.a.	707.48	-5.604	4.456	6.278	8.0	2.0	106.81	1.0	7.0	InChI=1S/C43H65NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19,27-30,32,34-37,45,47H,1,9-18,20-24H2,2-8H3/b26-19+/t27-,28-,29-,30-,32+,34-,35-,36+,37+,40+,41-,42+,43-/m1/s1	DCBUZOVCNASVLD-UFEHTTNFSA-N	C=C1CCCC2=NC[C@@H](C)[C@H](C)C[C@]32CCC(=C(C)[C@H]3/C=C(\C)/[C@@H](C[C@H]2[C@H](C)C[C@@]3(CC[C@]4([C@](C)(CC[C@@H](C1)O4)O)O3)O2)O)[C@@H]1C[C@@H](C)C(=O)O1
NPC122763	XLVSKPCUSVQGDB-BPLDGKMQSA-N	n.a.	n.a.	n.a.	238.19	-2.995	2.63	2.502	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h12,16-17H,1,5-10H2,2-4H3/t12-,14-,15-/m1/s1	XLVSKPCUSVQGDB-BPLDGKMQSA-N	C=C1CCC[C@]2(C)CC[C@H](C[C@@]12O)C(C)(C)O
NPC122766	ZROBSNVANUBAJZ-UHFFFAOYSA-N	n.a.	n.a.	5317127	368.17	-3.39	2.976	2.287	6.0	3.0	85.79	3.0	6.0	InChI=1S/C21H24N2O4/c1-3-12-10-23-17-8-14-13-6-4-5-7-16(13)22-18(14)21(23,26)9-15(12)20(17,11-24)19(25)27-2/h3-7,15,17,22,24,26H,8-11H2,1-2H3	ZROBSNVANUBAJZ-UHFFFAOYSA-N	CC=C1CN2C3Cc4c5ccccc5[nH]c4C2(CC1C3(CO)C(=O)OC)O
NPC122767	DFYHVSRWEQLWAJ-HTOAHKCRSA-N	n.a.	n.a.	101936029	264.18	-1.092	1.153	1.011	4.0	1.0	43.78	0.0	4.0	InChI=1S/C15H24N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h10-14,18H,1-9H2/t10-,11+,12+,13-,14+/m1/s1	DFYHVSRWEQLWAJ-HTOAHKCRSA-N	C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C(=O)N1[C@H]3CCC[C@@H]1O
NPC122768	(R)-2-Methylbutanoate	(2R)-2-methylbutanoic acid	CHEMBL1162483	6950479	102.07	-0.35	2.241	1.269	2.0	1.0	37.3	2.0	0.0	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1	WLAMNBDJUVNPJU-SCSAIBSYSA-N	CC[C@@H](C)C(=O)O
NPC12278	Hydroxytyrosol	4-(2-hydroxyethyl)benzene-1,2-diol	CHEMBL1950045	82755	154.06	0.151	0.458	0.174	3.0	3.0	60.69	2.0	1.0	InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2	JUUBCHWRXWPFFH-UHFFFAOYSA-N	OCCc1ccc(c(c1)O)O
NPC122792	Obovator	5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol	CHEMBL491809	100771	282.13	-4.478	3.605	4.512	3.0	2.0	49.69	6.0	2.0	InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2	OPGPFZQBCIAFLI-UHFFFAOYSA-N	C=CCc1ccc(cc1)Oc1cc(CC=C)cc(c1O)O
NPC122793	NMANELLSWUVZNL-XVNBXDOJSA-N	n.a.	n.a.	5980988	256.07	-3.079	2.824	2.981	4.0	3.0	77.76	3.0	2.0	InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+	NMANELLSWUVZNL-XVNBXDOJSA-N	c1cc(ccc1/C=C/C(=O)c1cc(ccc1O)O)O
NPC122798	NHMSEMKTDAYSGW-PKPADJJUSA-N	n.a.	n.a.	10211500	636.28	-4.392	2.044	2.934	13.0	0.0	170.33	12.0	4.0	InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(43-18(5)36)28-31(10,23(41-16(3)34)12-24(42-17(4)35)32(28)13-39-32)29(45-20(7)38)27(44-19(6)37)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24-,26+,27+,28-,29-,31+,32?/m0/s1	NHMSEMKTDAYSGW-PKPADJJUSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H](C4(CO4)[C@H]3[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC12280	WZGCQIYOKDLWMF-QTIOXICHSA-N	n.a.	n.a.	37915	483.28	-3.309	0.502	0.598	9.0	4.0	121.08	6.0	6.0	InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12-,13?,14?,15+,16-,17?,18?,19-,20-,21?,22?,23+,24-,25?/m1/s1	WZGCQIYOKDLWMF-QTIOXICHSA-N	CCN1CC2(COC)C(CC(C34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5C6O)(C(C([C@H]23)OC)[C@@H]14)O)OC)O)OC)O
NPC122809	Apiin	7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL1535342	5280746	564.15	-4.013	-0.091	0.769	14.0	8.0	228.97	7.0	5.0	InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1	NTDLXWMIWOECHG-YRCFQSNFSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
NPC122811	Dawoensin A	n.a.	CHEMBL456521	10412708	476.24	-3.446	1.981	2.235	8.0	1.0	116.2	6.0	4.0	InChI=1S/C26H36O8/c1-12-16-10-17(30)20-25(7)9-8-18(32-13(2)27)24(5,6)21(25)19(33-14(3)28)23(34-15(4)29)26(20,11-16)22(12)31/h16-21,23,30H,1,8-11H2,2-7H3/t16-,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1	QEMZXZKSAIPCKG-INVVOPRQSA-N	CC(=O)O[C@@H]1[C@@H]2C(C)(C)[C@H](CC[C@@]2(C)[C@H]2[C@@]3([C@H]1OC(=O)C)C[C@H](C(=C)C3=O)C[C@@H]2O)OC(=O)C
NPC122814	QLFZZSKTJWDQOS-MRRBQMOBSA-N	n.a.	n.a.	n.a.	898.51	-5.889	4.479	6.183	14.0	3.0	170.06	7.0	8.0	InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31+,32+,35+,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,49-,50-/m0/s1	QLFZZSKTJWDQOS-MRRBQMOBSA-N	C[C@H]1/C=C/C=C/2\CO[C@@H]3[C@H](C(=C[C@@H](C(=O)O[C@H]4C[C@@H](C/C=C(\C)/[C@H]1O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)OC)OC)O[C@]1(C=C[C@H](C)[C@@H](C5CCCCC5)O1)C4)[C@@]23O)C)O
NPC122816	Neocaesalpin W	[(1R,2S,4aR,5S,6aR,7S,10aR,11aS,11bS)-1,2-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate	CHEMBL2386709	73350467	538.24	-4.056	1.991	2.382	11.0	2.0	154.89	7.0	4.0	InChI=1S/C27H38O11/c1-13(28)35-18-12-23(4,5)27(33)20(36-14(2)29)9-16-17(24(27,6)22(18)37-15(3)30)11-26(34-8)19(25(16,7)32)10-21(31)38-26/h10,16-18,20,22,32-33H,9,11-12H2,1-8H3/t16-,17+,18+,20+,22+,24+,25+,26-,27-/m1/s1	GWAJLWJSMZQRPE-FOLDLWRQSA-N	CC(=O)O[C@H]1CC(C)(C)[C@@]2([C@H](C[C@@H]3[C@H](C[C@@]4(C(=CC(=O)O4)[C@@]3(C)O)OC)[C@@]2(C)[C@H]1OC(=O)C)OC(=O)C)O
NPC122817	BTERVGRTNQJMQT-OLCQZNMOSA-N	n.a.	n.a.	n.a.	280.13	-2.165	0.58	0.604	5.0	1.0	76.13	3.0	3.0	InChI=1S/C15H20O5/c1-7-4-11-10(9(3)14(18)19-11)6-13-15(7,20-13)12(17)5-8(2)16/h7,10-13,17H,3-6H2,1-2H3/t7-,10+,11+,12-,13+,15+/m0/s1	BTERVGRTNQJMQT-OLCQZNMOSA-N	C[C@H]1C[C@@H]2[C@H](C[C@@H]3[C@@]1([C@H](CC(=O)C)O)O3)C(=C)C(=O)O2
NPC122818	GIADMMRDAJABJM-YYDKXKLASA-N	n.a.	n.a.	n.a.	808.1	-2.014	-0.095	0.357	24.0	11.0	381.72	4.0	10.0	InChI=1S/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6H2/t12-,13+,18-,19+,21+,22+,23+,26-,29-,30-,31+,32+,33-/m0/s1	GIADMMRDAJABJM-YYDKXKLASA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@@H](CO)O1)OC(=O)[C@]13CC(=O)[C@@]([C@]4([C@@H]1c1c(cc(c(c1O4)O)O)C(=O)O2)O)(O)O[C@]13C(=O)O[C@@H]2[C@H](CO[C@]12O)O)O
NPC122819	Solamargine	n.a.	CHEMBL443114	73611	867.5	-3.683	2.596	2.97	16.0	9.0	238.48	7.0	9.0	InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	MBWUSSKCCUMJHO-ZGXDEBHDSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC122823	BGYYBRHUPXLTED-FZMNXVOQSA-N	n.a.	n.a.	n.a.	1180.55	-2.467	-0.04	-0.623	27.0	15.0	414.21	13.0	11.0	InChI=1S/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-30(82-55)12-25-23-6-5-22-11-29(26(59)13-54(22,4)24(23)8-9-53(25,34)3)74-50-42(69)39(66)44(33(16-58)77-50)78-52-47(46(38(65)32(15-57)76-52)80-49-41(68)36(63)28(61)19-72-49)81-51-43(70)45(37(64)31(14-56)75-51)79-48-40(67)35(62)27(60)18-71-48/h5,20-21,23-52,56-70H,6-19H2,1-4H3/t20-,21+,23-,24+,25+,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54+,55-/m1/s1	BGYYBRHUPXLTED-FZMNXVOQSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O2)OC1
NPC122824	YZWPFKGGJAECGQ-JTQLQIEISA-N	n.a.	n.a.	n.a.	200.13	-3.88	3.954	3.758	2.0	1.0	28.68	3.0	2.0	InChI=1S/C13H16N2/c1-3-10(2)13-14-9-12(15-13)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,14,15)/t10-/m0/s1	YZWPFKGGJAECGQ-JTQLQIEISA-N	CC[C@H](C)c1ncc(c2ccccc2)[nH]1
NPC122828	(2R,3R)-Alpinone	(2R,3R)-3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL1081328	46883390	286.08	-2.784	0.933	2.097	5.0	2.0	75.99	2.0	3.0	InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1	QPOCKDYYXFOBCM-JKSUJKDBSA-N	COc1cc(c2c(c1)O[C@H](c1ccccc1)[C@H](C2=O)O)O
NPC122833	JDFOIRQWQURYKC-JLUHOJRESA-N	n.a.	n.a.	n.a.	420.21	-4.492	2.585	3.935	7.0	0.0	91.43	9.0	2.0	InChI=1S/C23H32O7/c1-14(2)11-21(25)28-13-23-19(30-23)10-9-17(22(26)27-6)7-8-18(15(3)4)12-20(23)29-16(5)24/h7,11,18-20H,3,8-10,12-13H2,1-2,4-6H3/b17-7-/t18-,19+,20-,23-/m0/s1	JDFOIRQWQURYKC-JLUHOJRESA-N	CC(=CC(=O)OC[C@]12[C@@H](CC/C(=C/C[C@@H](C[C@@H]1OC(=O)C)C(=C)C)/C(=O)OC)O2)C
NPC122838	VLDHUFFYSZHMGA-OQHKEKGPSA-N	n.a.	n.a.	71607539	730.21	-4.831	1.565	1.546	17.0	5.0	227.59	10.0	7.0	InChI=1S/C35H38O17/c1-13-30(51-34-28(40)27(39)26(38)23(10-36)50-34)29(41)32(49-14(2)37)35(48-13)52-31-17-9-21(44-4)20(43-3)8-16(17)24(25-18(31)11-45-33(25)42)15-5-6-19-22(7-15)47-12-46-19/h5-9,13,23,26-30,32,34-36,38-41H,10-12H2,1-4H3/t13-,23-,26-,27+,28-,29+,30-,32-,34+,35+/m1/s1	VLDHUFFYSZHMGA-OQHKEKGPSA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c2cc(c(cc2c(c2ccc3c(c2)OCO3)c2c1COC2=O)OC)OC)OC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC122858	IRDFGGRWKUKANK-UHFFFAOYSA-N	n.a.	n.a.	20055539	222.2	-4.376	3.81	4.552	1.0	1.0	20.23	4.0	2.0	InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3	IRDFGGRWKUKANK-UHFFFAOYSA-N	CC(=CCCC(C)C12CCC(C)(C2C1)O)C
NPC122862	BBXAUSVGMAQCDJ-RCOKYBRUSA-N	n.a.	n.a.	n.a.	264.14	-3.49	1.923	2.064	4.0	1.0	59.06	0.0	3.0	InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11-,12-,13+,15+/m0/s1	BBXAUSVGMAQCDJ-RCOKYBRUSA-N	C/C/1=C\C[C@@H]([C@]2(C)[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)O2)O
NPC12288	KMSBNWQKGSLQFA-FVQPYGJLSA-N	n.a.	n.a.	n.a.	780.47	-3.658	2.953	3.331	13.0	8.0	215.83	7.0	7.0	InChI=1S/C42H68O13/c1-21-28(45)30(47)32(49)34(52-21)55-33-31(48)29(46)24(19-43)53-35(33)54-27-11-12-38(4)25(39(27,5)20-44)10-13-41(7)26(38)9-8-22-23-18-37(2,3)14-16-42(23,36(50)51)17-15-40(22,41)6/h8,21,23-35,43-49H,9-20H2,1-7H3,(H,50,51)/t21-,23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-/m0/s1	KMSBNWQKGSLQFA-FVQPYGJLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)[C@]1(C)CO)O)O)O)O)O
NPC122889	DRHVFLXLYQESEQ-DHGKJAGISA-N	n.a.	n.a.	16132408	1206.14	-5.317	0.726	2.785	31.0	20.0	545.33	2.0	13.0	InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2/t22-,23+,32+,47+,49+,50-,51-/m0/s1	DRHVFLXLYQESEQ-DHGKJAGISA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c([C@@H]3c4c5c(-c6c7c(-c8c(cc(c(c8O)O)O)C(=O)O[C@@H]8COC(=O)c9cc(c(c(c9-c9c(cc(c(c9O)O)O)C(=O)O[C@H]8[C@@H]([C@H]3OC5=O)OC7=O)O)O)O)c(c(c6O)O)O)c(c(c4O)O)O)c2O1)O)O)O)O)O
NPC122894	Dichamanetin	(2S)-5,7-dihydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL1835968	181193	468.16	-4.002	3.395	5.74	6.0	4.0	107.22	5.0	5.0	InChI=1S/C29H24O6/c30-22-12-6-4-10-18(22)14-20-27(33)21(15-19-11-5-7-13-23(19)31)29-26(28(20)34)24(32)16-25(35-29)17-8-2-1-3-9-17/h1-13,25,30-31,33-34H,14-16H2/t25-/m0/s1	WBZSDBHJYZORRP-VWLOTQADSA-N	c1ccc(cc1)[C@@H]1CC(=O)c2c(c(Cc3ccccc3O)c(c(Cc3ccccc3O)c2O1)O)O
NPC122899	RBXVKQIMYZTQER-ZXXLSYNSSA-N	n.a.	n.a.	57412270	380.17	-2.743	1.671	1.019	6.0	1.0	70.08	0.0	7.0	InChI=1S/C22H24N2O4/c1-23-6-5-22-15-3-2-13(25)8-16(15)24-19(27)10-17-20(21(22)24)14(9-18(22)26)12(11-23)4-7-28-17/h2-4,8,14,17,20-21,25H,5-7,9-11H2,1H3/t14-,17-,20-,21-,22+/m0/s1	RBXVKQIMYZTQER-ZXXLSYNSSA-N	CN1CC[C@@]23c4ccc(cc4N4C(=O)C[C@H]5[C@H]([C@@H](CC2=O)C(=CCO5)C1)[C@@H]34)O
NPC122901	GINMJHHVPMUMGK-UHFFFAOYSA-N	n.a.	n.a.	528693	388.21	-2.491	-0.081	0.235	8.0	5.0	136.68	5.0	2.0	InChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3	GINMJHHVPMUMGK-UHFFFAOYSA-N	CCCCc1cc(C)cc(C)c1
NPC122902	JFTZECKIHZVYRN-UHFFFAOYSA-N	n.a.	n.a.	n.a.	390.24	-3.844	2.516	2.108	5.0	2.0	83.83	3.0	4.0	InChI=1S/C22H27NO5/c1-23(2,24)12-11-14-13-19(26-4)22(28-6)20-15(14)7-8-17-16(20)9-10-18(25-3)21(17)27-5/h7-10,13H,11-12H2,1-6H3	JFTZECKIHZVYRN-UHFFFAOYSA-N	CN(=O)(C)CCc1cc(c(c2c1ccc1c2ccc(c1OC)OC)OC)OC
NPC122924	MBABCNBNDNGODA-GFHFLBMRSA-N	n.a.	n.a.	118701178	622.48	-5.981	4.986	8.915	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33?,34+,35+,36?/m0/s1	MBABCNBNDNGODA-GFHFLBMRSA-N	CCCCCCCCCC[C@H](C1CC[C@H](C2CC[C@H]([C@@H](CCCCCCCCCC[C@@H](CC3=C[C@H](C)OC3=O)O)O)O2)O1)O
NPC122926	Aspochalasin J	n.a.	CHEMBL480287	21576439	401.26	-4.799	3.931	4.244	5.0	1.0	72.47	2.0	3.0	InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)29-24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19+,20+,22+,24-/m1/s1	HXVGXVHKKDWYHZ-CEEOZWHRSA-N	CC(C)C[C@H]1[C@@H]2[C@H](C)C(=C[C@@H]3/C=C(\C)/CCC[C@@H](/C=C/C(=O)O[C@@]23C(=N1)O)O)C
NPC122943	KVBOXPUNLWXDCR-IRMRGROASA-N	n.a.	n.a.	n.a.	316.13	-3.568	3.048	3.253	5.0	1.0	72.83	5.0	2.0	InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-14(20)12(11(5)19)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6-/t16-,17+/m0/s1	KVBOXPUNLWXDCR-IRMRGROASA-N	C/C=C(/C)\C(=O)O[C@@H]1c2cc(c(cc2O[C@H]1C(=C)C)C(=O)C)O
NPC122948	IIVUOUVARNRBJN-RBLPLQEDSA-N	n.a.	n.a.	100930992	278.12	-4.091	1.86	2.268	5.0	0.0	53.99	0.0	5.0	InChI=1S/C15H18O5/c1-8-6-11-10(9(2)13(16)17-11)7-12-15(8)5-4-14(3,18-12)19-20-15/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10+,11-,12+,14+,15+/m0/s1	IIVUOUVARNRBJN-RBLPLQEDSA-N	C[C@H]1C[C@H]2[C@H](C[C@@H]3[C@]41C=C[C@](C)(O3)OO4)C(=C)C(=O)O2
NPC122962	3-Octanol	octan-3-ol	CHEMBL487998	11527	130.14	-1.985	2.479	2.833	1.0	1.0	20.23	5.0	0.0	InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3	NMRPBPVERJPACX-UHFFFAOYSA-N	CCCCCC(CC)O
NPC122965	HOVUVTNDNLNINP-UHFFFAOYSA-N	n.a.	n.a.	181686	256.11	-4.72	3.344	3.599	3.0	1.0	38.69	2.0	3.0	InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3	HOVUVTNDNLNINP-UHFFFAOYSA-N	COc1cc2CCc3cc(ccc3-c2c(c1)OC)O
NPC122967	MOYKAXYISXRXMP-UNWSPKOSSA-N	n.a.	n.a.	54763994	474.19	-4.224	1.077	1.851	9.0	3.0	138.96	1.0	7.0	InChI=1S/C25H30O9/c1-20-9-13-17(22(3,29)25(20)16(33-25)7-12(20)11-5-6-31-10-11)21(2)15(32-13)8-14(26)23(4)24(21,30)18(27)19(28)34-23/h5-6,10,12-13,15-18,27,29-30H,7-9H2,1-4H3/t12-,13+,15-,16+,17+,18-,20-,21+,22+,23-,24-,25+/m0/s1	MOYKAXYISXRXMP-UNWSPKOSSA-N	C[C@]12C[C@@H]3[C@H]([C@@]4(C)[C@H](CC(=O)[C@@]5(C)[C@@]4([C@H](C(=O)O5)O)O)O3)[C@](C)([C@]32[C@@H](C[C@H]1c1ccoc1)O3)O
NPC122968	Wilforine	n.a.	CHEMBL503312	44583778	867.29	-4.198	1.154	2.16	19.0	1.0	252.75	14.0	6.0	InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21?,30-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1	ZOCKGJZEUVPPPI-ROYQUCROSA-N	CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O
NPC12297	Clerodin	[(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate	CHEMBL2269422	442014	434.23	-4.383	2.724	2.765	7.0	0.0	83.59	6.0	5.0	InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1	CNIWQELMLPUFOS-NVSXQWMQSA-N	C[C@@H]1C[C@@H]([C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1)OC(=O)C
NPC122990	TUSIZTVSUSBSQI-WCQGTBRESA-N	n.a.	n.a.	1268040	196.15	-2.697	3.27	3.305	2.0	0.0	26.3	3.0	1.0	InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m0/s1	TUSIZTVSUSBSQI-WCQGTBRESA-N	C=C(C)[C@@H]1CC[C@H](C)[C@H](C1)OC(=O)C
NPC123006	UGAGPNKCDRTDHP-UHFFFAOYSA-M	n.a.	n.a.	7058075	272.24	-3.507	2.355	5.007	3.0	2.0	57.53	15.0	0.0	InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1	UGAGPNKCDRTDHP-UHFFFAOYSA-M	C(CCCCCCCC(=O)[O-])CCCCCCCO
NPC123017	NJWSYBDDTXJWEX-LPXAQJHASA-N	n.a.	n.a.	n.a.	272.2	-1.714	0.729	0.797	4.0	3.0	77.76	10.0	0.0	InChI=1S/C15H28O4/c1-12(2)14(6-5-13(3)18)7-9-15(19,11-17)8-4-10-16/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+/t14-,15+/m0/s1	NJWSYBDDTXJWEX-LPXAQJHASA-N	CC(C)[C@@H](CCC(=O)C)/C=C/[C@](CCCO)(CO)O
NPC123019	Dehydroxypaxilline	n.a.	CHEMBL2408948	14166134	419.25	-4.069	3.224	4.641	4.0	2.0	62.32	1.0	6.0	InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1	GYSZYWSJZCKCBD-LXGUAGHKSA-N	O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C
NPC123029	JAMQFDQVIRENDO-NQLNTKRDSA-N	n.a.	n.a.	11741856	402.28	-2.642	4.371	5.603	4.0	2.0	66.76	16.0	1.0	InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(27)20-24(28)25(22)29-21(2)26/h7-8,10-11,19-20,27-28H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-	JAMQFDQVIRENDO-NQLNTKRDSA-N	CCCCC/C=C\C/C=C\CCCCCCCc1cc(cc(c1OC(=O)C)O)O
NPC123034	IAEFGPNTEIJHNJ-SIDLZLFVSA-N	n.a.	n.a.	n.a.	234.16	-3.363	2.697	2.198	2.0	2.0	40.46	8.0	0.0	InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6-,11-9-/t14-,15-/m0/s1	IAEFGPNTEIJHNJ-SIDLZLFVSA-N	CC/C=C/C/C=C\C[C@@H]([C@H](C/C=C\C#C)O)O
NPC123036	IJAGKEKOJGWANE-KCBWXHRDSA-N	n.a.	n.a.	10436502	514.11	-3.026	0.381	1.2	12.0	6.0	208.12	7.0	4.0	InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34)/b6-3+/t16-,17-,20-,21-,22-/m1/s1	IJAGKEKOJGWANE-KCBWXHRDSA-N	c1cc(c2c(c1/C=C/C(=O)O)[C@H]([C@@H](c1ccc(c(c1)O)O)O2)C(=O)O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)O
NPC12304	PSWTYKAGISJRNR-NGTIYQMQSA-N	n.a.	n.a.	n.a.	1620.79	-2.992	2.328	2.537	35.0	18.0	536.73	24.0	12.0	InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50+,51-,52+,53+,54-,55-,56+,57+,58+,59+,60-,61-,62-,64+,65+,66-,67-,68-,69-,70-,74-,75+,76-,77+,78+/m1/s1	PSWTYKAGISJRNR-NGTIYQMQSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@H]3[C@@]4(C)CC[C@H](C(C)(C)[C@@H]4CC[C@]3(C)[C@]2(C)CC1)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H](CO[C@@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](C)O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O
NPC12305	Gyrophoric Acid	4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid	CHEMBL470648	135728	468.11	-2.914	3.04	5.386	10.0	5.0	170.82	7.0	3.0	InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)	ATQPZSQVWCPVGV-UHFFFAOYSA-N	Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
NPC123052	NQVKXXRWXUSEBW-PWRWTEFMSA-N	n.a.	n.a.	n.a.	804.3	-4.464	3.405	5.555	15.0	0.0	154.13	16.0	6.0	InChI=1S/C43H48O15/c1-21(44)55-35-19-27-28(47-4)20-30(48-5)37(40(27)58-38(35)23-14-31(49-6)41(53-10)32(15-23)50-7)36-26-13-12-25(46-3)18-29(26)57-39(43(36)56-22(2)45)24-16-33(51-8)42(54-11)34(17-24)52-9/h12-18,20,35-36,38-39,43H,19H2,1-11H3/t35-,36-,38+,39+,43-/m0/s1	NQVKXXRWXUSEBW-PWRWTEFMSA-N	CC(=O)O[C@H]1Cc2c(cc(c([C@@H]3c4ccc(cc4O[C@H](c4cc(c(c(c4)OC)OC)OC)[C@H]3OC(=O)C)OC)c2O[C@@H]1c1cc(c(c(c1)OC)OC)OC)OC)OC
NPC123062	DEEPPBLYKYFFMO-DOMZBBRYSA-N	n.a.	n.a.	n.a.	304.06	-2.761	-0.109	0.552	7.0	4.0	128.2	1.0	3.0	InChI=1S/C15H12O7/c16-7-1-2-15(21,12(20)5-7)13-6-10(19)14-9(18)3-8(17)4-11(14)22-13/h1-4,6,12,17-18,20-21H,5H2/t12-,15+/m1/s1	DEEPPBLYKYFFMO-DOMZBBRYSA-N	C1=C[C@]([C@@H](CC1=O)O)(c1cc(=O)c2c(cc(cc2o1)O)O)O
NPC12307	PFEZKYMMQCABSH-SGTDEMIVSA-N	n.a.	n.a.	n.a.	362.17	-3.574	1.353	2.13	6.0	1.0	85.36	1.0	4.0	InChI=1S/C20H26O6/c1-11-8-14(21)17(22)19(2,3)6-4-16-20(26-16)13(11)9-15(25-18(20)23)12-5-7-24-10-12/h4-7,11-16,21H,8-10H2,1-3H3/b6-4-/t11-,12+,13+,14+,15-,16+,20+/m1/s1	PFEZKYMMQCABSH-SGTDEMIVSA-N	C[C@@H]1C[C@@H](C(=O)C(C)(C)/C=C\[C@H]2[C@]3([C@H]1C[C@H]([C@H]1C=COC1)OC3=O)O2)O
NPC123070	SQOJOAFXDQDRGF-RCKNRBJLSA-N	n.a.	CHEMBL1898434	15944904	424.14	-4.017	0.345	1.329	10.0	3.0	148.82	1.0	6.0	InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15-,17?,18?,19-,20?/m1/s1	SQOJOAFXDQDRGF-RCKNRBJLSA-N	O=C1O[C@H]2[C@@]([C@@H]1C)(O)C13C4([C@H]2O)[C@H](OC3=O)C[C@H](C24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
NPC12308	Orcinol Glucoside	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol	CHEMBL2425246	12315192	286.11	-0.641	0.034	-0.25	7.0	5.0	119.61	3.0	2.0	InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1	YTXIGTCAQNODGD-UJPOAAIJSA-N	OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC12309	BZJFZRWUAUGEDG-KKAVHRCJSA-N	n.a.	n.a.	n.a.	456.36	-4.143	5.734	7.193	3.0	2.0	57.53	5.0	5.0	InChI=1S/C30H48O3/c1-18(8-7-9-19(2)26(32)33)22-16-20(3)25-21-10-11-23-27(4,5)24(31)12-13-30(23)17-29(21,30)15-14-28(22,25)6/h9,18,20-25,31H,7-8,10-17H2,1-6H3,(H,32,33)/b19-9+/t18-,20+,21+,22-,23+,24+,25+,28-,29+,30-/m1/s1	BZJFZRWUAUGEDG-KKAVHRCJSA-N	C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@H](C)[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O
NPC123096	KRJJHEXPFIEQEN-DZGBDDFRSA-N	n.a.	n.a.	n.a.	308.13	-1.914	0.658	0.292	6.0	1.0	89.9	5.0	2.0	InChI=1S/C16H20O6/c1-7(17)5-10(18)14-9(3)16(20)22-15(14)13-8(2)12(21-4)6-11(13)19/h10,12,14-15,18H,3,5-6H2,1-2,4H3/t10-,12+,14-,15-/m1/s1	KRJJHEXPFIEQEN-DZGBDDFRSA-N	CC(=O)C[C@H]([C@H]1C(=C)C(=O)O[C@@H]1C1=C(C)[C@H](CC1=O)OC)O
NPC12311	TYNSUEXNGLNQSS-UHFFFAOYSA-N	n.a.	n.a.	198428	291.09	-2.922	0.555	1.122	8.0	6.0	133.73	3.0	3.0	InChI=1S/C13H13N3O5/c1-21-11-8-6(4-7(15-8)12(18)19)5-2-3-16(13(14)20)9(5)10(11)17/h4,15,17H,2-3H2,1H3,(H2,14,20)(H,18,19)	TYNSUEXNGLNQSS-UHFFFAOYSA-N	COc1c2c(cc(C(=O)O)[nH]2)c2CCN(c2c1O)C(=N)O
NPC123112	SOXUSBQFIOBYJU-VPIXDIMLSA-N	n.a.	n.a.	86278266	718.15	-3.667	2.107	2.365	16.0	10.0	289.04	15.0	4.0	InChI=1S/C36H30O16/c37-22-6-1-17(12-26(22)41)11-21(36(50)52-30(35(48)49)16-19-3-8-24(39)28(43)14-19)32-20(4-9-25(40)33(32)45)5-10-31(44)51-29(34(46)47)15-18-2-7-23(38)27(42)13-18/h1-14,29-30,37-43,45H,15-16H2,(H,46,47)(H,48,49)/b10-5+,21-11+/t29-,30-/m1/s1	SOXUSBQFIOBYJU-VPIXDIMLSA-N	c1cc(c(cc1/C=C(\c1c(ccc(c1O)O)/C=C/C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)O)/C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)O)O)O
NPC123117	Japonicone A	n.a.	CHEMBL453558	44571341	536.28	-4.25	2.733	3.686	7.0	1.0	99.13	2.0	7.0	InChI=1S/C32H40O7/c1-14-7-8-25(34)30(6)12-24-22(11-20(14)30)32(29(36)39-24)13-31-15(2)9-23-19(16(3)28(35)38-23)10-21(31)17(4)26(32)27(31)37-18(5)33/h11,14-15,19,22-27,34H,3,7-10,12-13H2,1-2,4-6H3/t14-,15-,19+,22-,23-,24+,25+,26-,27+,30+,31-,32-/m1/s1	ABKBNZZEJVKKNL-BCGFPENCSA-N	CC(=O)O[C@H]1[C@H]2C(=C3[C@@]1(C[C@@]12C(=O)O[C@@H]2[C@H]1C=C1[C@H](C)CC[C@@H]([C@]1(C2)C)O)[C@H](C)C[C@@H]1[C@@H](C3)C(=C)C(=O)O1)C
NPC123125	UBAPRWGDQPSCEH-AZKPJATDSA-N	n.a.	n.a.	n.a.	258.17	-2.386	2.048	1.554	3.0	2.0	44.89	0.0	4.0	InChI=1S/C16H22N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,10-12,17H,2-3,6-9H2,1H3,(H,18,19)/t10-,11+,12-,16-/m1/s1	UBAPRWGDQPSCEH-AZKPJATDSA-N	C[C@@H]1C[C@H]2Cc3c(ccc(n3)O)[C@@]3(C1)[C@@H]2CCCN3
NPC123127	5,7,8-Trimethoxycoumarin	5,7,8-trimethoxychromen-2-one	CHEMBL596221	6482974	236.07	-2.328	1.643	1.395	5.0	0.0	57.9	3.0	2.0	InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3	MSFXSDYNQKVMTJ-UHFFFAOYSA-N	COc1cc(c(c2c1ccc(=O)o2)OC)OC
NPC123132	GKQMMZUXYRXFOH-KOXNPNAYSA-N	n.a.	n.a.	n.a.	456.36	-5.371	4.99	6.669	3.0	1.0	49.83	4.0	5.0	InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23+,25-,28+,29-,30+/m0/s1	GKQMMZUXYRXFOH-KOXNPNAYSA-N	C[C@@H](C[C@H]([C@H]1C(C)(C)O1)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
NPC123146	MSSYPWFHLFBMMP-BQAOMNQWSA-N	n.a.	n.a.	102393334	784.46	-3.755	2.588	2.415	14.0	9.0	228.22	7.0	8.0	InChI=1S/C41H68O14/c1-35(2)24(53-33-29(49)26(46)21(45)17-51-33)9-11-41-18-40(41)13-12-37(5)32(20(44)15-38(37,6)23(40)14-19(43)31(35)41)39(7)10-8-25(54-39)36(3,4)55-34-30(50)28(48)27(47)22(16-42)52-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1	MSSYPWFHLFBMMP-BQAOMNQWSA-N	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC12315	MJHZIBPAZLJXHU-DJJXZBOYSA-N	n.a.	n.a.	6325478	644.36	-4.178	2.167	2.704	10.0	5.0	162.98	4.0	6.0	InChI=1S/C36H52O10/c1-17(2)11-18-13-35(7,43)29-22(44-18)14-33(5)24-10-9-19-20(36(24,8)25(38)15-34(29,33)6)12-21(30(42)32(19,3)4)45-31-28(41)27(40)26(39)23(16-37)46-31/h9,11-12,18,20,22-24,26-29,31,37,39-41,43H,10,13-16H2,1-8H3/t18-,20+,22+,23+,24-,26+,27-,28+,29-,31+,33-,34+,35-,36-/m0/s1	MJHZIBPAZLJXHU-DJJXZBOYSA-N	CC(=C[C@H]1C[C@@](C)([C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(C(=O)C5(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)[C@]4(C)C(=O)C[C@]23C)O1)O)C
NPC123153	Caesaldekarine	[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate	CHEMBL456938	10597887	414.2	-4.859	2.897	3.801	6.0	1.0	85.97	4.0	4.0	InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21+,23+,24-/m1/s1	VVJWDPJDEOTQOZ-AWAHEQQVSA-N	Cc1c2CC[C@]3(C(C)(C)[C@@H](C[C@@H]([C@]3(C)c2cc2c1cco2)OC(=O)C)OC(=O)C)O
NPC123175	Meso-3,3'-Didemethoxynectandrin B	4-[(2R,3R,4S,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol	CHEMBL2147417	14213224	284.14	-3.442	3.915	4.289	3.0	2.0	49.69	2.0	3.0	InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18+	PIBJADPEZQHMQS-FRVJLOGJSA-N	C[C@H]1[C@@H](C)[C@H](c2ccc(cc2)O)O[C@@H]1c1ccc(cc1)O
NPC123177	Linifolin A	[(3aS,5R,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate	CHEMBL270297	442272	304.13	-3.077	1.404	1.239	5.0	0.0	69.67	2.0	3.0	InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15-,17+/m1/s1	DCNRYQODUSSOKC-JKSXDGAISA-N	CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C
NPC123179	YRGLLFADJRHUKM-ROUUACIJSA-N	n.a.	n.a.	21125443	317.16	-3.884	3.197	3.592	5.0	0.0	55.84	1.0	4.0	InChI=1S/C18H23NO4/c1-11-13-7-4-5-9-19-10-6-8-17(13,19)18(14(11)20)15(22-3)12(2)16(21)23-18/h4-10H2,1-3H3/t17-,18-/m0/s1	YRGLLFADJRHUKM-ROUUACIJSA-N	CC1=C2CCCCN3CCC[C@@]23[C@]2(C1=O)C(=C(C)C(=O)O2)OC
NPC12319	3,7-Dimethylocta-2,6-Dienal	3,7-dimethylocta-2,6-dienal	CHEMBL2297541	8843	152.12	-2.382	1.761	2.792	1.0	0.0	17.07	4.0	0.0	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3	WTEVQBCEXWBHNA-UHFFFAOYSA-N	O=CC=C(CCC=C(C)C)C
NPC123196	5-Hydroxy-7-(4-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxyphenyl)-3-Heptanone	(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one	CHEMBL491590	637003	344.16	-3.118	2.142	2.147	5.0	3.0	86.99	9.0	2.0	InChI=1S/C20H24O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,18,21,23-24H,4-5,9-10,13H2,1H3/t18-/m1/s1	WAHUIEHYVBLIER-GOSISDBHSA-N	COc1cc(CC[C@H](CC(=O)CCc2ccc(cc2)O)O)ccc1O
NPC123199	3-O-Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Rhamnopyranosyl-(1->2)-Beta-D-Xylopyranosyloleanolic Acid 28-O-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL451064	21577277	1190.61	-3.302	2.111	2.151	25.0	14.0	392.59	13.0	10.0	InChI=1S/C58H94O25/c1-24-34(62)45(81-48-41(69)35(63)27(60)21-74-48)44(72)50(77-24)82-46-36(64)28(61)22-75-51(46)80-33-12-13-55(6)31(54(33,4)5)11-14-57(8)32(55)10-9-25-26-19-53(2,3)15-17-58(26,18-16-56(25,57)7)52(73)83-49-43(71)40(68)38(66)30(79-49)23-76-47-42(70)39(67)37(65)29(20-59)78-47/h9,24,26-51,59-72H,10-23H2,1-8H3/t24-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,55-,56+,57+,58-/m0/s1	BGKLFKHHSFCDKC-WMRAFNHZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)C1(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC123210	ZLODSRSPHRSTCG-BTYIYWSLSA-N	n.a.	n.a.	n.a.	352.17	-4.79	3.232	3.636	4.0	1.0	63.6	6.0	3.0	InChI=1S/C22H24O4/c1-13-11-18-20(22(25)15(3)21(18)24)14(2)17(13)9-10-26-19(23)12-16-7-5-4-6-8-16/h4-8,11,15,21,24H,9-10,12H2,1-3H3/t15-,21-/m0/s1	ZLODSRSPHRSTCG-BTYIYWSLSA-N	Cc1cc2c(c(C)c1CCOC(=O)Cc1ccccc1)C(=O)[C@@H](C)[C@@H]2O
NPC123211	ZSPDHCUUQXDMTH-UHFFFAOYSA-N	n.a.	n.a.	13939275	230.02	-6.642	3.453	5.505	0.0	0.0	0.0	2.0	2.0	InChI=1S/C13H10S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h4,6-9H,2H2,1H3	ZSPDHCUUQXDMTH-UHFFFAOYSA-N	CC#Cc1ccc(c2ccc(C=C)s2)s1
NPC123216	SARQIFQXVJEXIY-NSHDSACASA-N	n.a.	n.a.	n.a.	264.14	-2.748	2.481	3.146	4.0	2.0	66.76	3.0	2.0	InChI=1S/C15H20O4/c1-8(2)13(17)12-10(16)6-5-9-7-11(15(3,4)18)19-14(9)12/h5-6,8,11,16,18H,7H2,1-4H3/t11-/m0/s1	SARQIFQXVJEXIY-NSHDSACASA-N	CC(C)C(=O)c1c(ccc2C[C@@H](C(C)(C)O)Oc12)O
NPC123219	MZPNVEOVZSHYMZ-RRKDZSPHSA-N	n.a.	n.a.	101277401	454.34	-4.735	5.065	6.716	3.0	1.0	54.37	5.0	5.0	InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1	MZPNVEOVZSHYMZ-RRKDZSPHSA-N	C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C
NPC123223	KAMJEJATROMPAT-OFNOJSLBSA-N	n.a.	n.a.	n.a.	292.17	-1.94	1.457	1.763	4.0	1.0	63.6	4.0	2.0	InChI=1S/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15+,17+/m0/s1	KAMJEJATROMPAT-OFNOJSLBSA-N	C=C1CC/C=C(/CO)\C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(=O)C
NPC123228	1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Hept-4-En-3-One	(E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one	CHEMBL1270357	5317593	326.15	-3.743	3.351	3.101	4.0	2.0	66.76	8.0	2.0	InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+	JYHZFCAVESZNKO-HWKANZROSA-N	COc1cc(CCC(=O)/C=C/CCc2ccc(cc2)O)ccc1O
NPC123229	AYXPYQRXGNDJFU-UJJIHBOXSA-N	n.a.	n.a.	6432543	222.2	-4.828	4.102	4.077	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13?,15+/m0/s1	AYXPYQRXGNDJFU-UJJIHBOXSA-N	C[C@H]1CCC2C1C1C(CC[C@@]2(C)O)C1(C)C
NPC12323	WRXVPTMENPZUIZ-QEZWUOJGSA-N	n.a.	n.a.	11592917	740.22	-3.684	-0.24	-0.05	19.0	11.0	308.12	8.0	6.0	InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1	WRXVPTMENPZUIZ-QEZWUOJGSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC123234	SPCURNZYGRLEBA-OUEWTLASSA-N	n.a.	n.a.	11372643	388.14	-0.752	-0.322	0.046	10.0	5.0	155.14	6.0	3.0	InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2-3,6-8,10-14,16-22H,4-5H2,1H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1	SPCURNZYGRLEBA-OUEWTLASSA-N	COC(=O)C1=CO[C@H]([C@@H]2[C@@H](C=C[C@H]12)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC123235	NMJUQUGTCLZQRB-IEHDDZCVSA-N	n.a.	n.a.	n.a.	318.22	-4.975	3.894	4.055	3.0	1.0	46.53	2.0	3.0	InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6-/t15-,16+,17+,20+/m0/s1	NMJUQUGTCLZQRB-IEHDDZCVSA-N	C=C1C[C@H]([C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C\1/CCOC1=O)O
NPC123241	Tabersonine	n.a.	CHEMBL2011511	20485	336.18	-3.63	2.123	2.173	4.0	0.0	41.9	3.0	5.0	InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1	FNGGIPWAZSFKCN-ACRUOGEOSA-N	CC[C@]12C=CCN3CC[C@@]4(c5ccccc5NC4=C(C1)C(=O)OC)[C@H]23
NPC123252	Adenanthin E	n.a.	CHEMBL466139	10982976	436.25	-3.841	2.101	2.16	7.0	3.0	113.29	4.0	4.0	InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)18(9-17(23)28)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1	RAIAYDWFSUQOBH-KNGCFTRFSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@@]4(C)[C@H](C[C@@H]([C@]3(C2)[C@@H]1O)OC(=O)C)C(C)(C)[C@H](C[C@@H]4O)OC(=O)C)O
NPC123259	Punicalin	n.a.	CHEMBL502440	5464368	782.06	-6.206	-0.482	0.097	22.0	12.0	382.08	0.0	8.0	InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1	IQHIEHIKNWLKFB-ITTSEVFZSA-N	O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O
NPC123273	4-Nonylphenol	4-nonylphenol	CHEMBL153062	1752	220.18	-4.578	4.362	5.858	1.0	1.0	20.23	8.0	1.0	InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3	IGFHQQFPSIBGKE-UHFFFAOYSA-N	CCCCCCCCCc1ccc(cc1)O
NPC123282	JGEIWAWDGKPFTK-OTFKOFMHSA-N	n.a.	n.a.	101677458	304.24	-3.969	3.62	3.374	2.0	2.0	40.46	0.0	4.0	InChI=1S/C20H32O2/c1-12-13-5-6-15-19(4)9-8-16(21)18(2,3)14(19)7-10-20(15,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14-,15+,16-,17+,19-,20-/m1/s1	JGEIWAWDGKPFTK-OTFKOFMHSA-N	C=C1[C@@H]2CC[C@H]3[C@]4(C)CC[C@H](C(C)(C)[C@H]4CC[C@]3(C2)[C@H]1O)O
NPC123283	IZDJWRQGKKMEJW-PQRRAQLFSA-N	n.a.	n.a.	n.a.	490.26	-4.067	3.191	3.403	8.0	2.0	118.73	9.0	4.0	InChI=1S/C27H38O8/c1-6-16(2)24(31)33-14-26-20(7-8-21(29)27(26)15-34-27)25(5,10-9-19-12-23(30)32-13-19)17(3)11-22(26)35-18(4)28/h6,12,17,20-22,29H,7-11,13-15H2,1-5H3/b16-6+/t17-,20+,21-,22-,25-,26-,27+/m0/s1	IZDJWRQGKKMEJW-PQRRAQLFSA-N	C/C=C(\C)/C(=O)OC[C@]12[C@H](CC[C@@H]([C@@]32CO3)O)[C@@](C)(CCC2=CC(=O)OC2)[C@@H](C)C[C@@H]1OC(=O)C
NPC123290	JVIXPWIEOVZVJC-UHFFFAOYSA-N	n.a.	n.a.	182229	226.1	-3.537	3.869	3.829	2.0	1.0	29.46	3.0	2.0	InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3	JVIXPWIEOVZVJC-UHFFFAOYSA-N	COc1cc(C=Cc2ccccc2)cc(c1)O
NPC123294	YMIVFHWYEOFHLR-SAWSDJIRSA-N	n.a.	n.a.	n.a.	746.45	-2.923	1.831	2.137	14.0	9.0	228.22	11.0	6.0	InChI=1S/C38H66O14/c1-18(2)24(50-34-31(29(45)25(16-39)51-34)52-33-30(48-6)28(44)23(42)17-49-33)8-7-19(3)21-13-22(41)32-35(21,4)11-10-26-36(5)12-9-20(40)14-38(36,47)27(43)15-37(26,32)46/h18-34,39-47H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37+,38+/m1/s1	YMIVFHWYEOFHLR-SAWSDJIRSA-N	CC(C)[C@@H](CC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@@]3([C@@H](C[C@@]21O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)OC
NPC12332	WHCJUXUAMBEFGD-LENXDALQSA-N	n.a.	n.a.	n.a.	802.2	-4.133	0.339	1.355	20.0	11.0	325.19	12.0	6.0	InChI=1S/C37H38O20/c1-51-21-6-2-14(8-19(21)43)3-7-25(45)55-34-30(49)27(46)23(12-38)53-36(34)57-35-31(50)28(47)24(13-39)54-37(35)56-33-29(48)26-20(44)10-16(40)11-22(26)52-32(33)15-4-5-17(41)18(42)9-15/h2-11,23-24,27-28,30-31,34-44,46-47,49-50H,12-13H2,1H3/t23-,24-,27-,28-,30+,31+,34-,35-,36+,37+/m0/s1	WHCJUXUAMBEFGD-LENXDALQSA-N	COc1ccc(C=CC(=O)O[C@H]2[C@@H]([C@H]([C@H](CO)O[C@@H]2O[C@H]2[C@@H]([C@H]([C@H](CO)O[C@@H]2Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O)O)O)O)cc1O
NPC123324	HLWNXIBAWDHKMJ-WYVBECSISA-N	n.a.	n.a.	11091624	450.24	-4.091	2.386	3.217	5.0	3.0	94.83	0.0	5.0	InChI=1S/C28H34O5/c1-14-11-20-26(4,24(33)22(14)31)13-21(30)28(6)19-8-7-16-15(2)23(32)18(29)12-17(16)25(19,3)9-10-27(20,28)5/h7-8,12,14,20,24,32-33H,9-11,13H2,1-6H3/t14-,20-,24-,25+,26-,27+,28+/m1/s1	HLWNXIBAWDHKMJ-WYVBECSISA-N	C[C@@H]1C[C@@H]2[C@@](C)(CC(=O)[C@]3(C)C4=CC=C5C(=C(C(=O)C=C5[C@]4(C)CC[C@@]23C)O)C)[C@@H](C1=O)O
NPC123331	YDDGBJGRSLHCOE-WUFINQPMSA-N	n.a.	n.a.	14488278	592.26	-6.527	3.598	6.288	8.0	1.0	70.65	2.0	9.0	InChI=1S/C36H36N2O6/c1-38-13-11-23-17-30(40-3)32-19-26(23)28(38)15-22-6-9-29(39-2)31(16-22)43-25-7-4-21(5-8-25)14-27-34-24(10-12-37-27)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28+/m0/s1	YDDGBJGRSLHCOE-WUFINQPMSA-N	CN1CCc2cc(c3cc2[C@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1)cc1c(c2O3)OCO1)OC)OC
NPC123342	FPDXMWHJGOCDQJ-HZAMXZRMSA-N	n.a.	n.a.	6452096	436.32	-4.243	4.301	4.029	5.0	3.0	86.99	6.0	4.0	InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1	FPDXMWHJGOCDQJ-HZAMXZRMSA-N	CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
NPC123353	IQWXFMQSQNSHKI-UHFFFAOYSA-N	n.a.	n.a.	14484690	312.1	-4.354	2.913	3.174	5.0	0.0	57.9	4.0	3.0	InChI=1S/C18H16O5/c1-20-13-7-5-4-6-11(13)16-10-12(19)17-14(23-16)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3	IQWXFMQSQNSHKI-UHFFFAOYSA-N	COc1ccccc1c1cc(=O)c2c(ccc(c2OC)OC)o1
NPC123354	JUMCLWDAFILWKD-BYRJTPJBSA-N	n.a.	n.a.	n.a.	248.09	-4.915	2.93	3.148	3.0	1.0	37.79	0.0	4.0	InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23,25H,10-18H2,1-8H3/t19-,20+,21+,23-,25-,27-,28-,29-,30+/m1/s1	JUMCLWDAFILWKD-BYRJTPJBSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@H]1C
NPC123357	[(Z)-Hex-3-Enyl] Propanoate	[(Z)-hex-3-enyl] propanoate	CHEMBL3188009	5365049	156.12	-2.841	1.881	2.013	2.0	0.0	26.3	6.0	0.0	InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-	LGTLDEUQCOJGFP-WAYWQWQTSA-N	CC/C=C\CCOC(=O)CC
NPC123360	Ovatodiolide	n.a.	CHEMBL470287	6451060	328.17	-4.711	3.675	4.155	4.0	1.0	59.67	0.0	3.0	InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m1/s1	KTYZKXFERQUCPX-XGKXUXTPSA-N	C/C/1=C\CCC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C
NPC123368	SEUKOEKHOYPBJF-VHRAYMLOSA-O	n.a.	n.a.	15815845	473.29	-2.918	3.194	2.26	6.0	1.0	55.66	4.0	4.0	InChI=1S/C29H36N4O2/c34-28-23-27(26-13-5-2-6-14-26)33-22-10-19-31(24-33)18-7-8-20-32(21-9-17-30-28)29(35)16-15-25-11-3-1-4-12-25/h1-6,11-16,24,27H,7-10,17-23H2/p+1/b16-15+/t27-/m0/s1	SEUKOEKHOYPBJF-VHRAYMLOSA-O	c1ccc(cc1)/C=C/C(=O)N1CCCC[N+]2=CN(CCC2)[C@@H](CC(=NCCC1)O)c1ccccc1
NPC123381	KVKRFLVYJLIZFD-OQVAHBRNSA-N	n.a.	n.a.	51346169	1206.6	-2.97	1.603	1.821	26.0	14.0	393.98	13.0	11.0	InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1	KVKRFLVYJLIZFD-OQVAHBRNSA-N	CC(=C[C@H]1C[C@@](C)([C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]43C[C@]2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC123383	KGZXHPWOBPVKDK-KZNAEPCWSA-N	n.a.	n.a.	n.a.	314.12	-5.301	3.335	3.307	5.0	0.0	46.15	3.0	4.0	InChI=1S/C18H18O5/c1-19-10-4-6-12-14(8-10)22-17-13-7-5-11(20-2)9-15(13)23-18(21-3)16(12)17/h4-9,16-18H,1-3H3/t16-,17-,18-/m1/s1	KGZXHPWOBPVKDK-KZNAEPCWSA-N	COc1ccc2c(c1)O[C@@H]1c3ccc(cc3O[C@H]([C@H]21)OC)OC
NPC123391	KDADHLPROOOPIC-MWTRTKDXSA-N	n.a.	n.a.	n.a.	470.23	-4.257	3.379	4.137	7.0	3.0	105.45	9.0	3.0	InChI=1S/C27H34O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-13,16,23,28-29,31H,1,9-11,14H2,2-6H3/t16-,23+/m1/s1	KDADHLPROOOPIC-MWTRTKDXSA-N	C=C(C)[C@H](CCC(C)(C)O)Cc1c(cc(c2C(=O)C[C@@H](c3ccc(cc3OC)O)Oc12)OC)O
NPC123392	NDEDJEICWCDGNY-JKSUJKDBSA-N	n.a.	n.a.	92449221	306.16	-2.374	2.797	2.176	6.0	3.0	87.66	5.0	2.0	InChI=1S/C16H22N2O4/c1-11(2)9-16(22-3)14(20)17-15(21,13(19)18-16)10-12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t15-,16+/m0/s1	NDEDJEICWCDGNY-JKSUJKDBSA-N	CC(C)C[C@]1(C(=N[C@](Cc2ccccc2)(C(=N1)O)O)O)OC
NPC123400	LKZXAOPEOQRJLJ-URUNJKECSA-N	n.a.	n.a.	5318708	694.59	-7.58	6.343	11.585	4.0	1.0	63.6	16.0	5.0	InChI=1S/C9H14O4/c1-9(12)3-7(10)5-2-8(11)13-4-6(5)9/h5-7,10,12H,2-4H2,1H3/t5?,6?,7-,9+/m1/s1	LKZXAOPEOQRJLJ-URUNJKECSA-N	C[C@@]1(C[C@H](C2CC(=O)OCC12)O)O
NPC123416	TWEXJIOSYZXWGT-UHFFFAOYSA-N	n.a.	n.a.	72988981	396.16	-2.531	3.105	6.041	6.0	4.0	111.13	5.0	3.0	InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3	TWEXJIOSYZXWGT-UHFFFAOYSA-N	CC(=CCCC(=CCc1c(cc2c(c1O)c(=O)c1c(ccc(c1o2)O)O)O)C)C
NPC123425	PSNAHUHZDLOOJY-LZBWTEMJSA-N	n.a.	n.a.	n.a.	1234.28	-5.962	1.624	5.049	28.0	0.0	360.36	30.0	7.0	InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82-32(8)69)59(85-35(11)72)50(20-39)83-33(9)70/h13-22,24,51,54-56,60H,23H2,1-12H3/t51-,54+,55-,56-,60-/m1/s1	PSNAHUHZDLOOJY-LZBWTEMJSA-N	CC(=O)Oc1ccc(cc1)C(=O)O[C@@H]1Cc2c(cc(c([C@@H]3c4c(cc(cc4O[C@H](c4cc(c(c(c4)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]3OC(=O)C)OC(=O)C)OC(=O)C)c2O[C@@H]1c1cc(c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC123427	ZDHWXODWIIRYAA-CUQMJLPMSA-N	n.a.	n.a.	n.a.	970.09	-3.19	0.688	1.008	28.0	14.0	467.32	9.0	8.0	InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)34(57)68-39-33(66-37(60)11-5-16(46)26(52)30(56)21(11)22-31-38(61)69-41(22,6-18(47)48)40(62)67-31)32-27(53)17(64-39)7-63-35(58)9-3-14(44)24(50)28(54)19(9)20-10(36(59)65-32)4-15(45)25(51)29(20)55/h1-5,17,22,27,31-33,39,42-46,49-56H,6-7H2,(H,47,48)/t17-,22-,27-,31-,32+,33+,39-,41-/m1/s1	ZDHWXODWIIRYAA-CUQMJLPMSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H]([C@@H]2[C@@H]([C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O1)O)OC(=O)c1cc(c(c(c1[C@@H]1[C@@H]2C(=O)O[C@@]1(CC(=O)O)C(=O)O2)O)O)O
NPC12343	QMEMRUDWBPMCGJ-SRSHEJQUSA-N	n.a.	n.a.	185704	458.23	-3.752	0.798	0.678	7.0	3.0	109.36	3.0	6.0	InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15-,16-,17-,18+,21-,22+,23-,24-,25+,26-/m1/s1	QMEMRUDWBPMCGJ-SRSHEJQUSA-N	CC1=C2[C@@H](C[C@H]1c1ccoc1)O[C@@H]1[C@H]3[C@H]4[C@](C)(CO3)[C@@H](C[C@@H]([C@]4(C)[C@@H](CC(=O)O)[C@]21C)O)O
NPC123437	KQKUUJCVSOPQBP-OMRXRXQOSA-N	n.a.	n.a.	44605288	218.13	-3.947	1.785	2.222	2.0	0.0	21.76	0.0	4.0	InChI=1S/C14H18O2/c1-9-4-5-11-6-14-13(16-14,8-12(9,11)3)10(2)7-15-14/h4-6,9-10H,7-8H2,1-3H3/t9-,10-,12-,13-,14-/m1/s1	KQKUUJCVSOPQBP-OMRXRXQOSA-N	C[C@@H]1C=CC2=C[C@@]34[C@@](C[C@]12C)([C@H](C)CO3)O4
NPC12344	Bruceolline I	(2R)-2,6-dihydroxy-3,3-dimethyl-2,4-dihydrocyclopenta[b]indol-1-one	CHEMBL1922990	56833857	231.09	-3.208	1.39	1.355	4.0	3.0	73.32	0.0	3.0	InChI=1S/C13H13NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,12,14-15,17H,1-2H3/t12-/m0/s1	YVCJAXRJLMHQET-LBPRGKRZSA-N	Oc1ccc2c(c1)[nH]c1c2C(=O)[C@@H](C1(C)C)O
NPC123463	BPSWMCGRCGOHIN-LAEAVMHESA-N	n.a.	n.a.	101857081	638.48	-5.31	4.576	7.153	8.0	5.0	132.75	25.0	3.0	InChI=1S/C40H52O25/c1-11-22(44)27(49)31(53)37(58-11)57-10-20-25(47)30(52)36(65-38-32(54)28(50)23(45)12(2)59-38)40(63-20)64-35-26(48)21-16(43)7-14(60-39-33(55)29(51)24(46)19(9-41)62-39)8-18(21)61-34(35)13-4-5-15(42)17(6-13)56-3/h4-8,11-12,19-20,22-25,27-33,36-47,49-55H,9-10H2,1-3H3/t11-,12-,19+,20+,22-,23-,24+,25+,27+,28+,29-,30-,31+,32+,33+,36+,37+,38-,39+,40-/m0/s1	BPSWMCGRCGOHIN-LAEAVMHESA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC123467	SRVFVAOWBRZFDZ-NAAQEMJXSA-N	n.a.	n.a.	n.a.	532.29	-3.012	1.332	1.382	11.0	7.0	178.53	6.0	4.0	InChI=1S/C26H44O11/c1-11(2)13-7-14-12(3)5-6-18(28)26(14,4)8-16(13)36-25-23(33)21(31)20(30)17(37-25)10-35-24-22(32)19(29)15(27)9-34-24/h11,13-25,27-33H,3,5-10H2,1-2,4H3/t13-,14+,15+,16+,17+,18-,19-,20+,21-,22+,23+,24-,25+,26-/m1/s1	SRVFVAOWBRZFDZ-NAAQEMJXSA-N	CC(C)[C@H]1C[C@H]2C(=C)CC[C@H]([C@]2(C)C[C@@H]1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O)O)O)O
NPC123470	WKDDUPJDCWIWAP-WRMVBYCNSA-N	n.a.	n.a.	25136967	460.12	-5.616	2.768	2.909	8.0	3.0	124.78	7.0	5.0	InChI=1S/C22H28O9/c1-27-15-5-11(6-16(28-2)19(15)25)21-13(9-23)14(10-24)22(31-21)12-7-17(29-3)20(26)18(8-12)30-4/h5-8,13-14,21-26H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1	WKDDUPJDCWIWAP-WRMVBYCNSA-N	COc1cc(cc(c1O)OC)[C@H]1[C@H](CO)[C@@H](CO)[C@H](c2cc(c(c(c2)OC)O)OC)O1
NPC123474	ZEJXENDZTYVXDP-CSJHBIPPSA-N	n.a.	n.a.	5483905	594.16	-3.444	-0.136	0.421	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1	ZEJXENDZTYVXDP-CSJHBIPPSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O)O)O)O)O)O)O
NPC123488	ABWRSFGMUNFXLV-QOQMYPBTSA-N	n.a.	n.a.	21680050	380.17	-3.024	1.89	0.942	6.0	1.0	62.24	1.0	7.0	InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3/p+1/t12-,17-,18-,20-,21-,22+/m0/s1	ABWRSFGMUNFXLV-QOQMYPBTSA-N	COc1cc2c(cc1O)[C@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]3[C@H]6[C@H]5C[C@@H]14
NPC12349	MREAITWKZWILOF-YZSCSSJISA-N	n.a.	n.a.	n.a.	692.36	-4.206	2.245	3.712	15.0	4.0	213.81	23.0	2.0	InChI=1S/C33H56O15/c1-8-11-12-13-23(36)44-27-26(45-24(37)14-18(4)5)22(16-42-30(40)19(6)9-2)43-32(28(27)46-31(41)20(7)10-3)48-33(17-35)29(39)25(38)21(15-34)47-33/h18-22,25-29,32,34-35,38-39H,8-17H2,1-7H3/t19-,20-,21-,22-,25-,26-,27+,28-,29+,32-,33+/m1/s1	MREAITWKZWILOF-YZSCSSJISA-N	CCCCCC(=O)O[C@H]1[C@@H]([C@@H](COC(=O)[C@H](C)CC)O[C@@H]([C@@H]1OC(=O)[C@H](C)CC)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)CC(C)C
NPC123491	TYCVVKGFKLGEKY-SAVNYADSSA-N	n.a.	n.a.	21605931	582.23	-2.501	0.188	0.294	13.0	7.0	196.99	10.0	4.0	InChI=1S/C28H38O13/c1-36-16-6-13(7-17(37-2)22(16)32)20-15(10-30)14(9-29)5-12-8-18(38-3)26(27(39-4)21(12)20)41-28-25(35)24(34)23(33)19(11-31)40-28/h6-8,14-15,19-20,23-25,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,24-,25+,28-/m0/s1	TYCVVKGFKLGEKY-SAVNYADSSA-N	COc1cc(cc(c1O)OC)[C@@H]1[C@@H](CO)[C@@H](Cc2cc(c(c(c12)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)CO
NPC123505	Trichothecolone	n.a.	CHEMBL481642	12444504	264.14	-4.368	1.156	1.329	4.0	1.0	59.06	0.0	4.0	InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1	BURHPZJXARNGQY-LACSLYJWSA-N	CC1=C[C@@H]2[C@](C)(CC1=O)[C@@]1(C)[C@@H](C[C@H]([C@]31CO3)O2)O
NPC123506	3,7-Dihydroxy-3(4H)-Isocadalen-4-One	(2S)-2,6-dihydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one	CHEMBL461485	642913	246.13	-3.185	2.486	2.919	3.0	2.0	57.53	1.0	2.0	InChI=1S/C15H18O3/c1-8(2)15(18)7-10(4)11-6-13(16)9(3)5-12(11)14(15)17/h5-8,16,18H,1-4H3/t15-/m1/s1	KXIUPESKOQTYRQ-OAHLLOKOSA-N	CC(C)[C@@]1(C=C(C)c2cc(c(C)cc2C1=O)O)O
NPC123519	AINXWDZMEIYUSK-PDAWMBKQSA-N	n.a.	n.a.	101687176	610.13	-4.143	0.809	2.872	14.0	9.0	247.81	7.0	5.0	InChI=1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+/t22-,26-,28+,29-,30+/m1/s1	AINXWDZMEIYUSK-PDAWMBKQSA-N	c1cc(c(cc1/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](c2c(cc3c(c(=O)cc(c4ccc(c(c4)O)O)o3)c2O)O)O1)O)O)O)O)O
NPC123522	Helianthoside 5	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL227303	44423119	1220.62	-2.99	1.267	2.162	26.0	15.0	412.82	13.0	10.0	InChI=1S/C59H96O26/c1-23-34(64)38(68)42(72)49(77-23)83-46-44(74)51(80-29(21-61)45(46)82-48-41(71)36(66)27(62)22-76-48)81-33-13-14-56(7)30(55(33,5)6)12-15-57(8)31(56)11-10-25-26-18-54(3,4)16-17-59(26,32(63)19-58(25,57)9)53(75)85-52-47(40(70)37(67)28(20-60)79-52)84-50-43(73)39(69)35(65)24(2)78-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52-,56-,57+,58+,59+/m0/s1	FFSDIOJIALCLSY-YLILBBIMSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
NPC123523	KWIJYAKGYJADGK-CSPPQIDXSA-N	n.a.	n.a.	5315935	380.26	-3.243	2.246	2.131	5.0	3.0	86.99	5.0	3.0	InChI=1S/C22H36O5/c1-14(24)27-12-19(26)20(2)8-7-17-15(9-20)5-6-18-21(3,13-23)10-16(25)11-22(17,18)4/h9,16-19,23,25-26H,5-8,10-13H2,1-4H3/t16-,17?,18?,19?,20+,21+,22?/m1/s1	KWIJYAKGYJADGK-CSPPQIDXSA-N	CC(=O)OCC([C@@]1(C)CCC2C(=C1)CCC1[C@@](C)(C[C@H](CC21C)O)CO)O
NPC123526	Piperitol	4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol	CHEMBL2011540	70695728	356.13	-4.393	3.274	3.231	6.0	1.0	66.38	3.0	5.0	InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1	VBIRCRCPHNUJAS-NSMLZSOPSA-N	COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2
NPC123532	OBWLQYFNTCZMSR-SNVBAGLBSA-N	n.a.	n.a.	101600448	152.12	-3.349	2.942	3.929	1.0	0.0	9.23	2.0	1.0	InChI=1S/C10H16O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6,10H,5,7H2,1-3H3/t10-/m1/s1	OBWLQYFNTCZMSR-SNVBAGLBSA-N	CC(=CC[C@@H]1C(=CCO1)C)C
NPC123536	DEBDFZGNZTYPMF-NZBPQXDJSA-N	n.a.	n.a.	10399139	342.04	-3.092	1.638	2.268	8.0	4.0	145.27	3.0	3.0	InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15+/m0/s1	DEBDFZGNZTYPMF-NZBPQXDJSA-N	CC(=C1C[C@]23[C@@H](C)CC[C@H]2C(=C)C[C@@]1(O)O3)C
NPC123544	Gericudranin D	(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one	CHEMBL510170	44559901	500.15	-2.705	0.992	3.649	8.0	6.0	147.68	5.0	5.0	InChI=1S/C29H24O8/c30-18-7-1-15(2-8-18)13-21-24(33)22(14-16-3-9-19(31)10-4-16)29-23(25(21)34)26(35)27(36)28(37-29)17-5-11-20(32)12-6-17/h1-12,27-28,30-34,36H,13-14H2/t27-,28+/m0/s1	LHFMOLHENFWCMZ-WUFINQPMSA-N	Oc1ccc(cc1)Cc1c(O)c(Cc2ccc(cc2)O)c(c2c1O[C@H](c1ccc(cc1)O)[C@H](C2=O)O)O
NPC123545	INCMLVABIJDPHM-CLBOVIMVSA-N	n.a.	n.a.	11560083	386.17	-4.402	2.626	3.758	6.0	1.0	93.81	4.0	2.0	InChI=1S/C22H26O6/c1-11(2)16-8-7-15-10-18(28-22(15)26)19(12(3)4)17(24)9-13(5)20(25)21(16)27-14(6)23/h9-10,16,18-19,21H,1,3,7-8H2,2,4-6H3/b13-9-/t16-,18+,19-,21-/m0/s1	INCMLVABIJDPHM-CLBOVIMVSA-N	C=C(C)[C@@H]1CCC2=C[C@H]([C@@H](C(=C)C)C(=O)/C=C(/C)\C(=O)[C@H]1OC(=O)C)OC2=O
NPC123551	GDXGTHFUAURIFL-CMDGGOBGSA-N	n.a.	n.a.	5362666	238.16	-3.672	4.021	4.31	3.0	2.0	53.6	8.0	1.0	InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h8-9,12H,2-7,10-11H2,1H3/b9-8+	GDXGTHFUAURIFL-CMDGGOBGSA-N	CCCCCCC/C=C/CC1CC(=O)OC1=O
NPC123555	DJEZYUIBCFEXFX-BMTHBCBRSA-N	n.a.	n.a.	637444	456.32	-4.145	4.183	4.709	4.0	3.0	77.76	1.0	5.0	InChI=1S/C29H44O4/c1-17-18-9-10-28(6)22(26(18,4)16-21(30)23(17)31)8-7-19-20-15-25(2,3)11-13-29(20,24(32)33)14-12-27(19,28)5/h7,18,20-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t18-,20-,21+,22+,23-,26-,27+,28+,29-/m0/s1	DJEZYUIBCFEXFX-BMTHBCBRSA-N	C=C1[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)[C@@]2(C)C[C@H]([C@H]1O)O
NPC123557	LQWYACWFYYOVGS-UHFFFAOYSA-N	n.a.	n.a.	44260086	434.12	-4.05	2.351	2.612	10.0	2.0	126.05	7.0	3.0	InChI=1S/C21H22O10/c1-25-11-7-9(10(22)8-12(11)26-2)16-18(27-3)14(23)13-15(24)19(28-4)21(30-6)20(29-5)17(13)31-16/h7-8,22,24H,1-6H3	LQWYACWFYYOVGS-UHFFFAOYSA-N	COc1cc(c(cc1OC)O)c1c(c(=O)c2c(c(c(c(c2o1)OC)OC)OC)O)OC
NPC12356	RSZZOUVSUWTJFR-XUGGPFTNSA-N	n.a.	n.a.	11307037	526.31	-3.498	1.746	1.386	9.0	5.0	145.91	10.0	3.0	InChI=1S/C28H46O9/c1-16-7-6-8-21-27(4,11-9-19(14-30)10-12-29)17(2)13-22(28(16,21)5)37-26-25(34)24(33)23(32)20(36-26)15-35-18(3)31/h7,10,17,20-26,29-30,32-34H,6,8-9,11-15H2,1-5H3/b19-10-/t17-,20-,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1	RSZZOUVSUWTJFR-XUGGPFTNSA-N	CC1=CCC[C@@H]2[C@@](C)(CC/C(=C/CO)/CO)[C@H](C)C[C@@H]([C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O
NPC123571	OZUJLEZCMIGWSN-UHFFFAOYSA-N	n.a.	n.a.	3083681	230.02	-6.403	3.428	5.482	0.0	0.0	0.0	1.0	2.0	InChI=1S/C13H10S2/c1-3-4-5-11-7-9-13(15-11)12-8-6-10(2)14-12/h3,6-9H,1H2,2H3	OZUJLEZCMIGWSN-UHFFFAOYSA-N	C=CC#Cc1ccc(c2ccc(C)s2)s1
NPC123581	OUFIJYAHFBAFBX-STQMWFEESA-N	n.a.	n.a.	n.a.	312.1	-4.098	2.146	1.755	5.0	2.0	87.74	1.0	4.0	InChI=1S/C18H16O5/c1-8-7-23-18-11-3-2-9-10(4-5-13(20)12(9)6-19)15(11)17(22)16(21)14(8)18/h2-3,7,12-13,19-20H,4-6H2,1H3/t12-,13-/m0/s1	OUFIJYAHFBAFBX-STQMWFEESA-N	Cc1coc2-c3ccc4c(CC[C@@H]([C@H]4CO)O)c3C(=O)C(=O)c12
NPC123583	RFRUYYQMUJRBAN-LKUPFZQBSA-N	n.a.	n.a.	442140	398.11	-3.002	1.528	1.327	7.0	2.0	105.59	4.0	4.0	InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1	RFRUYYQMUJRBAN-LKUPFZQBSA-N	C=C1C[C@@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H]([C@]12CO1)O)OC(=O)[C@@](C)(CCl)O
NPC123587	FQTWUNWPYHHEKJ-VVIORFSUSA-N	n.a.	n.a.	10971809	418.16	-3.725	1.491	0.8	8.0	2.0	102.44	9.0	4.0	InChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18+,21-,22+	FQTWUNWPYHHEKJ-VVIORFSUSA-N	COc1cc(cc(c1c1c(cc(cc1OC)[C@H]([C@H]1CO1)O)OC)OC)[C@@H]([C@@H]1CO1)O
NPC123608	XIWWQRZPJXTMEF-GMAOUTJVSA-N	n.a.	n.a.	11804000	960.38	-2.434	0.942	0.705	23.0	9.0	342.65	21.0	5.0	InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-62-41(20)66-43-37(54)35(52)33(50)29(12-45)64-43)10-31(48)60-14-18(3)22-9-28(47)19(4)25(22)15-61-32(49)11-24-21(8-2)42(63-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(13-46)65-44/h7-8,16-19,22-25,28-30,33-38,41-47,50-55H,9-15H2,1-6H3/b20-7+,21-8+/t18-,19+,22-,23-,24-,25+,28-,29+,30+,33+,34+,35-,36-,37+,38+,41-,42-,43-,44-/m0/s1	XIWWQRZPJXTMEF-GMAOUTJVSA-N	C/C=C/1\[C@H](CC(=O)OC[C@H](C)[C@@H]2C[C@@H]([C@H](C)[C@H]2COC(=O)C[C@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC123611	XMPDTHNIJIDUPE-SNOUXZFQSA-N	n.a.	n.a.	n.a.	2100.92	-1.807	-1.344	-0.788	52.0	29.0	806.8	28.0	16.0	InChI=1S/C93H152O52/c1-30-46(99)53(106)62(115)76(129-30)126-27-40-50(103)55(108)64(117)82(136-40)141-73-38(23-95)133-81(68(121)59(73)112)135-42-29-128-78(61(114)52(42)105)143-74-48(101)35(97)26-125-86(74)144-75-49(102)36(98)25-124-85(75)139-70-32(3)131-79(67(120)57(70)110)138-45-14-15-90(8)43(89(45,6)7)13-16-92(10)44(90)12-11-33-34-21-88(4,5)17-19-93(34,20-18-91(33,92)9)87(123)145-84-65(118)56(109)51(104)41(137-84)28-127-77-66(119)58(111)71(37(22-94)132-77)142-83-69(122)60(113)72(39(24-96)134-83)140-80-63(116)54(107)47(100)31(2)130-80/h11,30-32,34-86,94-122H,12-29H2,1-10H3/t30-,31+,32-,34?,35+,36+,37+,38+,39+,40+,41+,42+,43?,44?,45-,46-,47-,48-,49-,50+,51-,52-,53+,54-,55-,56-,57-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74+,75+,76+,77+,78-,79-,80+,81-,82-,83+,84+,85-,86-,90?,91?,92?,93?/m0/s1	XMPDTHNIJIDUPE-SNOUXZFQSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@H]([C@@H](CO)O4)O[C@@H]4[C@@H]([C@H]([C@H]([C@@H](CO)O4)O[C@@H]4[C@H]([C@H]([C@H]([C@@H](C)O4)O)O)O)O)O)O)O)O3)O)O)O)C2(C)C)O)O)O)O)O)O)O)O1)O)O)O
NPC12362	DMMQXURQRMNSBM-CWTRNNRKSA-N	n.a.	n.a.	162622	222.2	-2.639	3.315	4.463	1.0	1.0	20.23	1.0	2.0	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/t12-,19-/m1/s1	DMMQXURQRMNSBM-CWTRNNRKSA-N	CC=Cc1cc2[C@@H](C)[C@H](c3ccc4c(c3)OCO4)Oc2c(c1)OC
NPC123625	PHFUCJXOLZAQNH-MBBHOZISSA-N	n.a.	n.a.	25032406	498.37	-5.612	5.403	6.874	4.0	1.0	63.6	3.0	5.0	InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26?,29+,30-,31-,32+/m1/s1	PHFUCJXOLZAQNH-MBBHOZISSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)C2[C@H]1C)C(=O)O
NPC123629	HPQKOKRQWLFMFP-FQWGTIQDSA-N	n.a.	n.a.	101093182	502.4	-4.74	4.971	6.339	4.0	2.0	66.76	7.0	5.0	InChI=1S/C32H54O4/c1-20(9-12-26(28(5,6)35)36-21(2)33)22-13-15-30(8)24-11-10-23-27(3,4)25(34)14-16-31(23)19-32(24,31)18-17-29(22,30)7/h20,22-26,34-35H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,26-,29-,30+,31-,32+/m1/s1	HPQKOKRQWLFMFP-FQWGTIQDSA-N	C[C@H](CC[C@H](C(C)(C)O)OC(=O)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O
NPC12363	IOGFBFUSBVLQMS-PSOPSSQASA-N	n.a.	n.a.	5320768	262.12	-3.738	1.709	2.131	4.0	0.0	52.6	0.0	3.0	InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1	IOGFBFUSBVLQMS-PSOPSSQASA-N	CC1=C2CCC(=O)O[C@@]2(C)[C@H]2[C@@H](CC1)C(=C)C(=O)O2
NPC123653	ZBHUUXLHDOUMKM-REZTVBANSA-N	n.a.	n.a.	25056407	390.18	-2.577	4.253	5.935	4.0	2.0	70.67	6.0	3.0	InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+	ZBHUUXLHDOUMKM-REZTVBANSA-N	CC(=CCC/C(=C/Cc1cc(ccc1O)c1coc2cc(ccc2c1=O)O)/C)C
NPC123658	HAHBMPBAKNXMRY-AXCUGQALSA-N	n.a.	n.a.	n.a.	432.24	-2.889	2.016	1.742	9.0	5.0	153.75	6.0	2.0	InChI=1S/C21H36O9/c1-10(2)7-8-21(28)16(26)19(3,4)18(20(5,6)17(21)27)30-15-14(25)13(24)12(23)11(9-22)29-15/h10-15,18,22-25,28H,7-9H2,1-6H3/t11-,12+,13+,14-,15-,18-,21+/m0/s1	HAHBMPBAKNXMRY-AXCUGQALSA-N	CC(C)CC[C@]1(C(=O)C(C)(C)[C@@H](C(C)(C)C1=O)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O)O
NPC123663	SNKFFCBZYFGCQN-SGAFACQOSA-N	n.a.	n.a.	50914802	718.15	-3.88	2.836	2.216	16.0	9.0	278.04	14.0	5.0	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31-,32?/m0/s1	SNKFFCBZYFGCQN-SGAFACQOSA-N	c1cc(c(cc1C[C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c2c1[C@@H](C(c1ccc(c(c1)O)O)O2)C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)O)O)O)O
NPC123669	Undeca-2Z,4E-Diene-8,10-Diynoic Acid Isobutylamide	(2Z,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide	CHEMBL464984	15609885	229.15	-2.688	2.506	2.69	2.0	1.0	29.1	7.0	0.0	InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9+,12-11-	PSAKYIJFKFCZFO-PVHUKWJHSA-N	C#CC#CCC/C=C/C=C\C(=NCC(C)C)O
NPC12367	6,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One	6,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL475847	10355753	270.05	-3.705	2.535	3.025	5.0	3.0	90.9	1.0	3.0	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H	XADJWCRESPGUTB-UHFFFAOYSA-N	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2)O)O
NPC123670	LBNWZGLSMCTAQB-WKEGUHRASA-N	n.a.	n.a.	92288131	182.09	-2.417	2.57	2.097	3.0	1.0	46.53	0.0	2.0	InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10-/m0/s1	LBNWZGLSMCTAQB-WKEGUHRASA-N	C[C@H]1CCC2=C(C)C(=O)O[C@]2(C1)O
NPC123676	ASNLHWDCHRXQBN-GPKPDHPNSA-N	n.a.	n.a.	n.a.	530.36	-4.772	4.213	4.757	6.0	3.0	100.13	6.0	5.0	InChI=1S/C32H50O6/c1-8-19(33)15-25(35)38-24-17-22-30(5)13-10-12-29(4,9-2)21(30)11-14-31(22,6)23-16-20(34)26-18(3)37-28(36)27(26)32(23,24)7/h18-24,33-34H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,29-,30-,31+,32+/m0/s1	ASNLHWDCHRXQBN-GPKPDHPNSA-N	CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)(CC)[C@H]3CC[C@@]2(C)[C@@H]2C[C@H](C3=C(C(=O)O[C@H]3C)[C@@]12C)O)O
NPC123677	ZJTSOHVFOHPWJC-UVOZOICZSA-N	n.a.	n.a.	n.a.	884.55	-4.481	7.642	11.69	10.0	4.0	149.9	23.0	6.0	InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,49,51,56H,1,13-24,26H2,2-11H3/b34-25+,42-27?,45-29?,46-28?,52-50?	ZJTSOHVFOHPWJC-UVOZOICZSA-N	C=Cc1c(C)c2=CC3=NC(=C4C(C(=O)C5C(=C(C=C6C(=C(C=O)C(=N6)C=c1[nH]2)CC)N=C45)C)C(=O)OC)C(CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C3C
NPC123705	DAYQHEUNAQSDHV-RUDMXATFSA-N	n.a.	n.a.	636923	336.15	-3.636	3.316	3.18	5.0	3.0	74.35	7.0	3.0	InChI=1S/C20H20N2O3/c1-25-17-7-8-19-18(12-17)15(13-22-19)10-11-21-20(24)9-4-14-2-5-16(23)6-3-14/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-4+	DAYQHEUNAQSDHV-RUDMXATFSA-N	COc1ccc2c(c1)c(CCN=C(/C=C/c1ccc(cc1)O)O)c[nH]2
NPC123710	PVAMXWLZJKTXFW-MRKIQIIMSA-N	n.a.	n.a.	11870451	390.24	-3.582	3.272	3.287	5.0	4.0	94.06	1.0	5.0	InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,20+,21+,22-,23+/m1/s1	PVAMXWLZJKTXFW-MRKIQIIMSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](C[C@]12O)O)O
NPC123722	7-(4-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxyphenyl)Hept-4-En-3-One	(E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-4-en-3-one	CHEMBL463438	637455	326.15	-3.246	2.84	2.795	4.0	2.0	66.76	8.0	2.0	InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h3,5,7-9,11-14,22-23H,2,4,6,10H2,1H3/b5-3+	KEOOCMNDBQQASK-HWKANZROSA-N	COc1cc(CC/C=C/C(=O)CCc2ccc(cc2)O)ccc1O
NPC123723	ZYYJHXKSQKLEBL-ZIZHJPCGSA-N	n.a.	n.a.	44259357	640.16	-3.129	-0.275	-0.838	17.0	10.0	278.66	8.0	5.0	InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15?,16?,18-,19-,21+,22?,23?,24?,27-,28-/m1/s1	ZYYJHXKSQKLEBL-ZIZHJPCGSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)O[C@@H]1C(C([C@@H](C(CO)O1)O)O)O
NPC123726	CYDOOPFWDIWLOT-VCEFLQQNSA-N	n.a.	CHEMBL93142	5316392	450.23	-3.952	2.074	1.801	8.0	2.0	127.2	4.0	3.0	InChI=1S/C24H34O8/c1-11-17(31-12(2)25)8-15-18(32-13(3)26)7-14-10-24(6,19(28)9-16(14)27)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16-,17-,18-,19-,21+,24-/m0/s1	CYDOOPFWDIWLOT-VCEFLQQNSA-N	CC(=O)O[C@H]1/C=C/2\C[C@@](C)([C@H](C[C@@H]2O)O)C(=O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)OC(=O)C)C)O
NPC123731	ZIXZULZXIYSJAT-RTBJYZFLSA-N	n.a.	n.a.	101938834	432.24	-1.873	-0.103	-0.612	9.0	7.0	160.07	5.0	3.0	InChI=1S/C21H36O9/c1-10-4-5-13(24)21(9-23)7-6-11(20(2,3)28)18(14(10)21)30-19-17(27)16(26)15(25)12(8-22)29-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21+/m1/s1	ZIXZULZXIYSJAT-RTBJYZFLSA-N	C=C1CC[C@@H]([C@]2(CC[C@H]([C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(C)(C)O)CO)O
NPC123733	WGKZIQFOMPKZLJ-RIDXKFORSA-N	n.a.	n.a.	6324871	1104.54	-2.561	0.842	0.941	24.0	14.0	391.2	12.0	9.0	InChI=1S/C53H84O24/c1-48(2)13-10-21-22(57)16-52(7)28(53(21,69)20-48)9-8-27-50(5)14-12-29(49(3,4)26(50)11-15-51(27,52)6)73-47-41(76-45-37(65)34(62)31(59)24(18-55)71-45)38(66)39(42(77-47)43(67)68)74-46-40(35(63)32(60)25(19-56)72-46)75-44-36(64)33(61)30(58)23(17-54)70-44/h9,21,23-27,29-42,44-47,54-56,58-66,69H,8,10-20H2,1-7H3,(H,67,68)/t21-,23-,24-,25-,26+,27-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,42+,44+,45+,46+,47-,50+,51-,52-,53+/m1/s1	WGKZIQFOMPKZLJ-RIDXKFORSA-N	CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@]2(C1)O
NPC123738	XLUHSPYVUOVWRM-FQEVSTJZSA-N	n.a.	n.a.	n.a.	314.19	-5.567	3.678	4.364	3.0	1.0	54.37	1.0	3.0	InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m0/s1	XLUHSPYVUOVWRM-FQEVSTJZSA-N	CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)C1=C(C2=O)O
NPC123754	HPGPHWOSZLUTTH-KWYLRNKHSA-N	n.a.	n.a.	101447521	1090.56	-2.994	1.168	1.491	23.0	14.0	374.13	13.0	9.0	InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-46-42(75-45-41(67)37(63)34(60)27(19-55)72-45)38(64)35(61)28(73-46)21-70-43-39(65)32(58)25(57)20-69-43)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-56)29(49)9-12-52(30,51)6)74-44-40(66)36(62)33(59)26(18-54)71-44/h7,24-46,54-67H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1	HPGPHWOSZLUTTH-KWYLRNKHSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC123759	TXAZFHNEWZMHQF-QZXNXJAKSA-N	n.a.	n.a.	n.a.	452.11	-4.151	1.538	1.779	9.0	4.0	158.43	8.0	3.0	InChI=1S/C24H20O9/c1-12(25)17(28)10-11-18(29)33-24-20(14-4-8-16(27)9-5-14)22(31)21(30)19(23(24)32)13-2-6-15(26)7-3-13/h2-12,17,25-28,30H,1H3/b11-10-/t12-,17+/m0/s1	TXAZFHNEWZMHQF-QZXNXJAKSA-N	C[C@@H]([C@@H](/C=C\C(=O)OC1=C(c2ccc(cc2)O)C(=O)C(=C(c2ccc(cc2)O)C1=O)O)O)O
NPC123761	S-Methyl-N-{4-[(Alpha-L-Rhamnosyloxy)Benzyl]}Thiocarbamate	S-methyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate	CHEMBL1223893	49865742	343.11	-3.117	0.794	1.147	7.0	4.0	108.25	6.0	2.0	InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(20)23-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20)/t8-,11-,12+,13+,14-/m0/s1	RCDPXXDNDCJACU-CNJBRALLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1ccc(cc1)CN=C(O)SC)O)O)O
NPC123767	NUOVUYJGGZJZBZ-PZBISTMVSA-N	n.a.	n.a.	n.a.	330.22	-4.491	3.04	4.039	3.0	0.0	43.37	5.0	3.0	InChI=1S/C21H30O3/c1-14-6-5-10-20(3,19(23)24-4)17(14)9-11-21-12-15(2)16(13-21)7-8-18(21)22/h6,16-17H,2,5,7-13H2,1,3-4H3/t16-,17-,20+,21-/m0/s1	NUOVUYJGGZJZBZ-PZBISTMVSA-N	CC1=CCC[C@](C)([C@H]1CC[C@]12CC(=C)[C@@H](CCC2=O)C1)C(=O)OC
NPC123768	IGGWKHQYMAJOHK-FUODXZFOSA-N	n.a.	n.a.	6432583	290.26	-5.902	4.517	5.477	1.0	0.0	9.23	1.0	3.0	InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m0/s1	IGGWKHQYMAJOHK-FUODXZFOSA-N	C=C[C@@]1(C)CCC2[C@]3(C)CCCC(C)(C)C3CC[C@]2(C)O1
NPC12377	Cladrin	3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one	CHEMBL454746	5748605	298.08	-3.693	2.749	2.854	5.0	1.0	68.9	3.0	3.0	InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3	VFZIJLPRJAQGFO-UHFFFAOYSA-N	COc1ccc(cc1OC)c1coc2cc(ccc2c1=O)O
NPC123796	Ardisiamamillosede C	(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL426381	44419578	1076.58	-3.409	1.64	1.335	22.0	14.0	357.06	12.0	9.0	InChI=1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52(24,51)7/h8,23,25-47,54-67H,9-22H2,1-7H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49-,50-,51+,52+,53+/m0/s1	FUEJSDQPLRTIHO-BVWKTBKYSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@](C)(CC[C@]4(CO)[C@@H](C[C@@]32C)O)CO)C1(C)C)O)O)O)O)O
NPC123797	FXCDESKKWMGGON-KHPPLWFESA-N	n.a.	n.a.	14029831	268.24	-4.187	4.349	5.68	2.0	0.0	26.3	14.0	0.0	InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10-	FXCDESKKWMGGON-KHPPLWFESA-N	CCCCCCCC/C=C\CCCCCC(=O)OC
NPC123798	NDLBPZFGIFQIJR-PNIDUFCUSA-N	n.a.	n.a.	21632996	1220.58	-2.961	-0.034	-0.159	27.0	15.0	422.05	16.0	10.0	InChI=1S/C58H92O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h17,23-24,28,30-53,59-61,63-74H,8-16,18-22H2,1-7H3/t23-,24+,28+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+/m1/s1	NDLBPZFGIFQIJR-PNIDUFCUSA-N	CCC(=O)C1=C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC12380	SKQMBUGVSOITND-ABHRYQDASA-N	n.a.	n.a.	n.a.	570.32	-4.978	3.422	4.04	8.0	1.0	108.36	6.0	6.0	InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,11-13,16H,2,4-5,7-8H2,1,3H3,(H,17,18)/t11-,12-,13-,15-/m0/s1	SKQMBUGVSOITND-ABHRYQDASA-N	CC1=C[C@@H](C[C@]2(C)CC[C@@H](C[C@@H]12)C(=C)C(=O)O)O
NPC123800	AYVDFOROHAKIPA-ZTHZKJRXSA-N	n.a.	n.a.	n.a.	471.37	-5.542	4.981	5.874	4.0	1.0	47.56	5.0	6.0	InChI=1S/C30H49NO3/c1-19(2)22-11-14-28(4)21-10-9-20-7-6-8-23(20)30(28,26(22)31-17-21)16-12-24(32)27(3)18-33-29(5)15-13-25(27)34-29/h19-23,25-26,31H,6-18H2,1-5H3/t20-,21+,22+,23+,25-,26-,27-,28-,29+,30-/m0/s1	AYVDFOROHAKIPA-ZTHZKJRXSA-N	CC(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CCC[C@H]4[C@@]2(CCC(=O)[C@]2(C)CO[C@@]4(C)CC[C@@H]2O4)[C@H]1NC3
NPC123804	MVIAJPFXHIHAHF-PEGITKEESA-N	n.a.	n.a.	n.a.	188.01	-0.567	0.677	0.238	4.0	1.0	63.6	2.0	1.0	InChI=1S/C37H58O10/c1-18-25-21(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-26(40)27(44-19(2)38)20(39)16-43-29/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22-,23-,24-,25-,26+,27-,28+,29-,30+,33+,34-,35+,36-,37-/m0/s1	MVIAJPFXHIHAHF-PEGITKEESA-N	C[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@H](CC[C@]65C[C@@]46CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)OC(=O)C)O)O[C@]2([C@@H]1OC(C)(C)[C@H]2O)O
NPC123816	HQZRHGHRYBWKFN-FWZIUSJTSA-N	n.a.	n.a.	474520	248.14	-3.843	2.313	2.467	3.0	0.0	38.83	0.0	4.0	InChI=1S/C15H20O3/c1-9-10-6-12-14(2,7-11(10)18-13(9)16)4-3-5-15(12)8-17-15/h10-12H,1,3-8H2,2H3/t10-,11-,12-,14-,15+/m1/s1	HQZRHGHRYBWKFN-FWZIUSJTSA-N	C=C1[C@H]2C[C@@H]3[C@](C)(CCC[C@@]43CO4)C[C@H]2OC1=O
NPC123818	DRYDKQOPVBDZMQ-XIBZLVKHSA-N	n.a.	n.a.	n.a.	532.3	-4.003	1.998	3.6	8.0	1.0	100.52	5.0	6.0	InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27-,28+,31+,32+/m0/s1	DRYDKQOPVBDZMQ-XIBZLVKHSA-N	C[C@H]1CC(=C2C(=O)c3c(ccc(c4ccc5c(c4O)C(=O)C4=C(C[C@H](C)[C@H]([C@]4(C(=O)OC)O5)O)O)c3O)O[C@]2([C@H]1O)C(=O)OC)O
NPC123830	QGJZLNKBHJESQX-XIDSCRBQSA-N	n.a.	n.a.	71571449	456.36	-4.679	5.106	5.837	3.0	2.0	57.53	2.0	5.0	InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,27?,28-,29?,30?/m1/s1	QGJZLNKBHJESQX-XIDSCRBQSA-N	C=C(C)C1CCC2(CC[C@]3(C)C(CCC4C5(C)CCC(C(C)(C)C5CCC34C)O)C12)C(=O)O
NPC123836	OBOOZVIHEDVWHF-FQKHFAFDSA-N	n.a.	n.a.	10516878	280.17	-2.729	2.697	2.344	4.0	2.0	62.83	1.0	3.0	InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3/t9-,10+,11-,12-,14+,16+/m0/s1	OBOOZVIHEDVWHF-FQKHFAFDSA-N	CC1=C2[C@H](C[C@H]3CC[C@@H]([C@H](C)[C@@]3(C)[C@@H]2OC)O)OC1=O
NPC123839	Kumujian A	ethyl 9H-pyrido[3,4-b]indole-1-carboxylate	CHEMBL3401839	11701473	240.09	-3.461	2.795	2.825	4.0	1.0	54.98	3.0	3.0	InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3	CFXOOHNXLDSCHT-UHFFFAOYSA-N	CCOC(=O)c1nccc2c1[nH]c1c2cccc1
NPC123855	PDJLXCBLDTYKBP-URYFMOAVSA-N	n.a.	CHEMBL528991	21588198	498.3	-4.089	4.698	4.841	6.0	3.0	104.06	9.0	4.0	InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1	PDJLXCBLDTYKBP-URYFMOAVSA-N	CCCCC/C=C\C=C\C(=O)OCC1=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@@H]([C@]4([C@@H]1O)O)O)C2=O)C3(C)C
NPC123859	FAHSQQJARZIARU-UZNTZRCOSA-N	n.a.	CHEMBL1288991	52944623	934.4	-3.651	0.438	-0.205	21.0	8.0	286.3	7.0	7.0	InChI=1S/C46H58N6O15/c1-23-40(58)49-30(21-53)44(62)50(3)31(17-25-7-12-28(64-6)13-8-25)42(60)48-24(2)43(61)52(5)33-18-26-9-14-29(15-10-26)65-35-20-27(19-32(41(59)47-23)51(4)45(33)63)11-16-34(35)66-46-39(57)38(56)37(55)36(22-54)67-46/h7-16,20,23-24,30-33,36-39,46,53-57H,17-19,21-22H2,1-6H3,(H,47,59)(H,48,60)(H,49,58)/t23-,24+,30+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1	FAHSQQJARZIARU-UZNTZRCOSA-N	C[C@@H]1C(=N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(cc2)OC)C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(ccc3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C[C@@H](C(=N1)O)N(C)C2=O)O)O
NPC123871	JLJLRLWOEMWYQK-QTWFBFKQSA-N	n.a.	n.a.	439329	348.16	-3.134	-0.168	0.551	6.0	3.0	104.06	1.0	5.0	InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1	JLJLRLWOEMWYQK-QTWFBFKQSA-N	C=C1C[C@]23C[C@]1(CC[C@H]2[C@]12CC[C@@H](C(C)([C@H]1[C@@H]3C(=O)O)C(=O)O2)O)O
NPC123881	QJKGZNSDXBIUKZ-AHMRPIEISA-N	n.a.	n.a.	101596878	332.2	-3.997	4.15	3.492	4.0	1.0	59.67	3.0	3.0	InChI=1S/C20H28O4/c1-6-11(2)19(22)24-15-8-7-14-9-16-17(12(3)10-23-16)18(21)20(14,5)13(15)4/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6-/t13-,14+,15-,18+,20+/m0/s1	QJKGZNSDXBIUKZ-AHMRPIEISA-N	C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2Cc3c(c(C)co3)[C@H]([C@]2(C)[C@H]1C)O
NPC123886	5,7,3',5'-Tetrahydroxy-3,4'-Dimethyoxyflavone	2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one	CHEMBL1689268	44259718	346.07	-3.743	2.521	2.504	8.0	4.0	129.59	3.0	3.0	InChI=1S/C17H14O8/c1-23-16-10(20)3-7(4-11(16)21)15-17(24-2)14(22)13-9(19)5-8(18)6-12(13)25-15/h3-6,18-21H,1-2H3	MVJHAGLBHWPKLS-UHFFFAOYSA-N	COc1c(cc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC)O
NPC123888	VCIDBPJGNGIQDM-UHFFFAOYSA-N	n.a.	n.a.	71438032	364.19	-3.577	3.49	4.923	6.0	2.0	85.22	10.0	1.0	InChI=1S/C20H28O6/c1-13(2)7-6-8-14(3)9-10-26-19-15(12-21)17(24-4)11-16(22)18(19)20(23)25-5/h7,9,11,21-22H,6,8,10,12H2,1-5H3	VCIDBPJGNGIQDM-UHFFFAOYSA-N	CC(=CCCC(=CCOc1c(CO)c(cc(c1C(=O)OC)O)OC)C)C
NPC1239	BEHXEFBQMCUZNX-QPJJXVBHSA-N	n.a.	n.a.	5318608	386.21	-3.847	3.023	5.654	5.0	2.0	83.83	5.0	4.0	InChI=1S/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+	BEHXEFBQMCUZNX-QPJJXVBHSA-N	COc1cc(c(cc1C(=O)/C=C/c1ccc(cc1)O)C=O)O
NPC123915	XXMBNHLTODQCTD-XMMPIXPASA-N	n.a.	n.a.	n.a.	444.18	-2.623	2.878	4.815	8.0	5.0	144.52	9.0	3.0	InChI=1S/C24H28O8/c1-2-3-4-5-6-7-14-8-17(26)11-20-21(14)19(28)13-24(31,32-20)12-15-9-16(25)10-18(27)22(15)23(29)30/h8-11,25-27,31H,2-7,12-13H2,1H3,(H,29,30)/t24-/m1/s1	XXMBNHLTODQCTD-XMMPIXPASA-N	CCCCCCCc1cc(cc2c1C(=O)C[C@](Cc1cc(cc(c1C(=O)O)O)O)(O)O2)O
NPC123919	CZZZOTXCAIDYOZ-UHFFFAOYSA-N	n.a.	n.a.	5318825	309.14	-3.448	4.269	4.886	4.0	2.0	54.48	1.0	4.0	InChI=1S/C19H19NO3/c1-10-7-13-12-8-16(22-4)15(21)9-14(12)20-17(13)11-5-6-19(2,3)23-18(10)11/h5-9,20-21H,1-4H3	CZZZOTXCAIDYOZ-UHFFFAOYSA-N	Cc1cc2c3cc(c(cc3[nH]c2c2C=CC(C)(C)Oc12)O)OC
NPC123928	XYNUFQXFKOHZQI-IJKLJMITSA-N	n.a.	n.a.	643640	380.18	-2.595	1.239	0.751	7.0	3.0	113.29	3.0	3.0	InChI=1S/C20H28O7/c1-6-9(2)17(22)26-12-8-20(5,25)14-11(21)7-19(4,24)15(14)16-13(12)10(3)18(23)27-16/h6,10-13,16,21,24-25H,7-8H2,1-5H3/b9-6-/t10-,11-,12-,13+,16-,19+,20-/m0/s1	XYNUFQXFKOHZQI-IJKLJMITSA-N	C/C=C(/C)\C(=O)O[C@H]1C[C@@](C)(C2=C([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@](C)(C[C@@H]2O)O)O
NPC12393	RMENLPCGRPPGAV-WKNPKPNOSA-N	n.a.	n.a.	n.a.	488.31	-4.494	2.909	3.746	6.0	2.0	100.9	7.0	4.0	InChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20-,23-,24-,25-,26+,27-,28+,29+/m0/s1	RMENLPCGRPPGAV-WKNPKPNOSA-N	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@H]2C3=CC(=O)C4=C[C@@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C)O)O)O
NPC123934	KSIQCBVUTKCESV-UHFFFAOYSA-N	n.a.	n.a.	12634600	184.18	-3.989	3.88	4.326	1.0	0.0	17.07	8.0	0.0	InChI=1S/C12H24O/c1-4-5-6-7-8-9-10-11(2)12(3)13/h11H,4-10H2,1-3H3	KSIQCBVUTKCESV-UHFFFAOYSA-N	CCCCCCCCC(C)C(=O)C
NPC123943	MLZOGDXJUCWBRY-UHFFFAOYSA-N	n.a.	n.a.	15730329	546.12	-5.439	1.699	3.443	11.0	2.0	166.64	3.0	7.0	InChI=1S/C19H28O4/c1-4-6-8-10-12-14-17(21)19(22)18(23-16(3)20)15-13-11-9-7-5-2/h5,17-19,21-22H,2,4,6-7,9,11,13,15H2,1,3H3	MLZOGDXJUCWBRY-UHFFFAOYSA-N	CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)O)O
NPC123948	(E)-3,4,3',5'-Tetramethoxystilbene	1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene	CHEMBL44509	5387294	300.14	-4.646	3.705	3.472	4.0	0.0	36.92	6.0	2.0	InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3/b6-5+	PTVAOGIYBMTHSN-AATRIKPKSA-N	COc1cc(/C=C/c2ccc(c(c2)OC)OC)cc(c1)OC
NPC123953	MONKQYHCNQSQHL-LURJTMIESA-N	n.a.	n.a.	5319543	236.07	-2.314	0.681	1.241	5.0	2.0	83.83	2.0	2.0	InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16)/p-1/t6-/m0/s1	MONKQYHCNQSQHL-LURJTMIESA-N	C[C@H]1CC(=O)c2c(cc(cc2O1)[O-])CC(=O)O
NPC123954	Luvangetin	10-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one	CHEMBL254379	343582	258.09	-3.962	3.103	3.07	4.0	0.0	48.67	1.0	3.0	InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3	XYPWCJWXFYYGPA-UHFFFAOYSA-N	COc1c2OC(C)(C)C=Cc2cc2c1oc(=O)cc2
NPC12396	QPHLRCUCFDXGLY-UHFFFAOYSA-N	n.a.	n.a.	77449	198.09	-1.18	0.88	0.791	4.0	1.0	47.92	4.0	1.0	InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3	QPHLRCUCFDXGLY-UHFFFAOYSA-N	COc1cc(cc(c1OC)OC)CO
NPC123965	Squalene	(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene	CHEMBL458402	638072	410.39	-6.915	6.955	10.065	0.0	0.0	0.0	15.0	0.0	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+	YYGNTYWPHWGJRM-AAJYLUCBSA-N	C/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C
NPC123974	JWCMFGSMZWWYAM-LZKAJEKNSA-N	n.a.	n.a.	102041673	534.25	-4.222	1.886	2.676	10.0	0.0	131.5	9.0	4.0	InChI=1S/C28H38O10/c1-14-19-10-20(36-16(3)30)23-27(11-19,24(14)38-18(5)32)25(33)35-13-28(23)21(12-34-15(2)29)26(6,7)9-8-22(28)37-17(4)31/h19-24H,1,8-13H2,2-7H3/t19-,20?,21-,22+,23-,24?,27+,28+/m1/s1	JWCMFGSMZWWYAM-LZKAJEKNSA-N	C=C1[C@@H]2CC([C@@H]3[C@@](C2)(C1OC(=O)C)C(=O)OC[C@]13[C@H](COC(=O)C)C(C)(C)CC[C@@H]1OC(=O)C)OC(=O)C
NPC123976	Trigonostemonine D	1-(7-methoxyquinolin-4-yl)-9H-pyrido[3,4-b]indole	CHEMBL1957113	57400007	325.12	-6.02	3.717	4.465	4.0	1.0	50.8	2.0	5.0	InChI=1S/C21H15N3O/c1-25-13-6-7-15-16(8-10-22-19(15)12-13)20-21-17(9-11-23-20)14-4-2-3-5-18(14)24-21/h2-12,24H,1H3	LKOLZHSYTUIODN-UHFFFAOYSA-N	COc1ccc2c(c1)nccc2c1nccc2c1[nH]c1c2cccc1
NPC123980	PRPNUZWHFGSGRV-IONOHQLYSA-M	n.a.	n.a.	n.a.	312.08	-1.098	0.199	-0.291	7.0	2.0	107.27	6.0	2.0	InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-/m0/s1	PRPNUZWHFGSGRV-IONOHQLYSA-M	C[C@@H]([C@H]1[C@H]2CC(=C(C(=O)O)N2C1=O)SC=CN=C(C)[O-])O
NPC123988	Ternstroside B	[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate	CHEMBL462808	16091520	450.15	-1.72	0.55	0.474	10.0	6.0	166.14	9.0	3.0	InChI=1S/C22H26O10/c23-11-17-19(28)20(29)21(32-18(27)10-12-1-4-14(24)5-2-12)22(31-17)30-8-7-13-3-6-15(25)16(26)9-13/h1-6,9,17,19-26,28-29H,7-8,10-11H2/t17-,19-,20+,21-,22-/m1/s1	GTYGWPXLHJZXDF-MIUGBVLSSA-N	c1cc(ccc1CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1OCCc1ccc(c(c1)O)O)O)O)O
NPC123990	BPVLHHCARIEPNP-VDWQKOAOSA-N	n.a.	n.a.	479909	306.26	-4.433	4.102	3.881	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H34O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19-,20+/m0/s1	BPVLHHCARIEPNP-VDWQKOAOSA-N	C=C[C@@](C)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C)O)O
NPC123991	DVIZGXBTTFXQQC-DDTOSNHZSA-N	n.a.	n.a.	12309974	234.16	-3.221	4.343	3.582	2.0	0.0	30.21	3.0	2.0	InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3/t10-,13+,14-/m1/s1	DVIZGXBTTFXQQC-DDTOSNHZSA-N	CC(C)c1ccoc1[C@@H]1[C@H](C)CC[C@H]1C(=O)C
NPC123993	UCQFTYKBLBJWIO-UHFFFAOYSA-N	n.a.	n.a.	26104	249.1	-5.612	3.687	3.616	5.0	0.0	69.44	4.0	2.0	InChI=1S/C13H15NO4/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17/h6-10H,1-5H2	UCQFTYKBLBJWIO-UHFFFAOYSA-N	C1CCC(CC1)C(=O)Oc1ccc(cc1)N(=O)=O
NPC124009	KKOJENOIJUTRDK-FHILKHTASA-N	n.a.	n.a.	42608309	460.39	-4.482	4.836	5.812	3.0	3.0	60.69	10.0	2.0	InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,27-,29-,30+/m0/s1	KKOJENOIJUTRDK-FHILKHTASA-N	C/C(=C\CC/C(=C/CCC1[C@@]2(C)CC[C@@H](C(C)(C)[C@@H]2CC[C@@]1(C)O)O)/C)/CC/C=C(\C)/CO
NPC124010	PTLYOYNZZDSYSJ-ZQDAFOGCSA-N	n.a.	n.a.	101505024	390.18	-3.938	4.235	6.156	4.0	2.0	66.76	6.0	3.0	InChI=1S/C25H26O4/c1-17(2)5-4-15-25(3)16-14-21-23(29-25)13-11-20(24(21)28)22(27)12-8-18-6-9-19(26)10-7-18/h5-14,16,26,28H,4,15H2,1-3H3/b12-8+/t25-/m0/s1	PTLYOYNZZDSYSJ-ZQDAFOGCSA-N	CC(=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(cc3)O)c2O)O1)C
NPC124011	ZHZZKRDEPZMPLJ-WLVQVHLUSA-N	n.a.	n.a.	9970764	278.12	-2.472	0.377	-0.325	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1	ZHZZKRDEPZMPLJ-WLVQVHLUSA-N	CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](C1)O
NPC12402	Heliomycin	n.a.	CHEMBL1320139	5282060	376.09	-5.548	1.855	4.714	6.0	4.0	115.06	0.0	5.0	InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3	ABLACSIRCKEUOB-UHFFFAOYSA-N	Cc1cc(c2c3c1c(cc1c3-c3c(c(cc(c3C(=O)C1(C)C)O)O)C2=O)O)O
NPC124020	ICCZVVDZXBQQBA-JSOPPFHZSA-N	n.a.	n.a.	n.a.	825.67	-1.625	5.369	10.76	10.0	7.0	168.94	41.0	1.0	InChI=1S/C20H24O6/c1-11(21)25-14-10-13(12-8-6-5-7-9-12)26-17-15(14)16(22)19(2,3)18(23)20(17,4)24/h5-9,13-14,18,23-24H,10H2,1-4H3/t13-,14-,18-,20+/m1/s1	ICCZVVDZXBQQBA-JSOPPFHZSA-N	CC(=O)O[C@@H]1C[C@H](c2ccccc2)OC2=C1C(=O)C(C)(C)[C@H]([C@@]2(C)O)O
NPC124024	WGBFEDHNTNVZGG-UHFFFAOYSA-N	n.a.	n.a.	5320811	304.09	-3.618	1.686	1.994	6.0	1.0	85.97	2.0	3.0	InChI=1S/C16H16O6/c1-8(17)20-15-13(19)12-10(22-16(15,2)3)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3	WGBFEDHNTNVZGG-UHFFFAOYSA-N	CC(=O)OC1C(c2c(ccc3ccc(=O)oc23)OC1(C)C)O
NPC124029	Scutehenanine B	[(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate	CHEMBL1077449	44556948	575.25	-4.399	2.897	4.142	9.0	1.0	121.25	6.0	6.0	InChI=1S/C33H37NO8/c1-20-10-8-14-23-30(20,2)27(41-28(37)21-11-6-5-7-12-21)26(36)32(4)31(23,3)24(16-33(42-32)17-25(35)39-19-33)40-29(38)22-13-9-15-34-18-22/h5-7,9-13,15,18,23-24,26-27,36H,8,14,16-17,19H2,1-4H3/t23-,24-,26-,27-,30-,31-,32-,33-/m0/s1	WFFUGMCEOIJHMN-GRTFKUIQSA-N	CC1=CCC[C@H]2[C@@]1(C)[C@H]([C@@H]([C@@]1(C)[C@]2(C)[C@H](C[C@@]2(CC(=O)OC2)O1)OC(=O)c1cccnc1)O)OC(=O)c1ccccc1
NPC124038	Psorospermin-Diol	(2R)-2-[(2R)-1,2-dihydroxypropan-2-yl]-10-hydroxy-5-methoxy-1,2-dihydrofuro[2,3-c]xanthen-6-one	CHEMBL524671	44567035	358.11	-4.021	2.203	2.636	7.0	3.0	109.36	3.0	4.0	InChI=1S/C19H18O7/c1-19(23,8-20)14-6-10-12(25-14)7-13(24-2)15-16(22)9-4-3-5-11(21)17(9)26-18(10)15/h3-5,7,14,20-21,23H,6,8H2,1-2H3/t14-,19-/m1/s1	OKYQPZWHWUYPGE-AUUYWEPGSA-N	C[C@@](CO)([C@H]1Cc2c(cc(c3c(=O)c4cccc(c4oc23)O)OC)O1)O
NPC124042	ITDOFWOJEDZPCF-CWTRNNRKSA-N	n.a.	n.a.	n.a.	326.15	-5.372	3.985	4.682	4.0	1.0	47.92	4.0	3.0	InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/t12-,19-/m1/s1	ITDOFWOJEDZPCF-CWTRNNRKSA-N	CC=Cc1cc2[C@@H](C)[C@H](c3ccc(c(c3)OC)O)Oc2c(c1)OC
NPC124048	MZSLFIHMXSUKAF-JAQVJURHSA-N	n.a.	n.a.	91666327	480.25	-4.507	4.209	4.335	6.0	1.0	89.9	5.0	4.0	InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)25(34-19(4)30)23(29)24(16)31/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23-,24-,25-,29+/m0/s1	MZSLFIHMXSUKAF-JAQVJURHSA-N	C/C/1=C/C[C@H]2[C@@H](/C=C(\C)/C(=O)[C@]3(C[C@H](C)[C@@H]([C@@H]3[C@H]1O)OC(=O)C)OC(=O)c1ccccc1)C2(C)C
NPC124049	ALLQJQBDLUMIQH-UOVLAWSHSA-N	n.a.	n.a.	11281264	408.27	-3.457	3.022	4.739	3.0	1.0	54.37	7.0	3.0	InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22+,23-,26-,27-/m1/s1	ALLQJQBDLUMIQH-UOVLAWSHSA-N	CCC1=C[C@@](CC)(/C=C/c2ccccc2)[C@](CC)([C@@H]2[C@@H](CC)C(=O)[C@H](C)[C@@H]12)C(=O)O
NPC124053	Sculponin F	n.a.	CHEMBL1082071	44557721	422.19	-3.792	1.088	1.314	8.0	3.0	122.52	2.0	5.0	InChI=1S/C22H30O8/c1-9-11-5-12(24)15-21(7-11,17(9)29-10(2)23)19(27)30-14-6-13(25)20(3,4)16-18(26)28-8-22(14,15)16/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13+,14+,15-,16-,17-,18-,21+,22+/m1/s1	ALIFBGCDGDBHLU-NOSYHTNISA-N	CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31C(=O)O[C@@H]1[C@]4([C@@H]3[C@H](C2)O)CO[C@H]([C@@H]4C([C@H](C1)O)(C)C)O
NPC124059	DTBLCSFJCILGJW-GGMLZCFSSA-N	n.a.	n.a.	n.a.	540.18	-3.618	-0.062	0.512	13.0	4.0	179.67	6.0	5.0	InChI=1S/C25H32O13/c1-3-13-22(34-10-14-20(29)33-7-5-25(13,14)31)38-24-18(28)19(17(27)15(9-26)36-24)37-23-16-12(8-11(2)35-23)4-6-32-21(16)30/h3,10-11,13,15,17-19,22-24,26-28,31H,1,4-9H2,2H3/t11-,13-,15+,17+,18+,19-,22-,23-,24-,25+/m0/s1	DTBLCSFJCILGJW-GGMLZCFSSA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCC[C@@]12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1C2=C(CCOC2=O)C[C@H](C)O1)O
NPC124060	XFSBVAOIAHNAPC-INFDZKGYSA-N	n.a.	n.a.	118705467	645.31	-3.929	1.386	1.467	12.0	3.0	153.45	11.0	7.0	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23?,24+,25?,26+,27+,28-,29+,31+,32-,33?,34-/m1/s1	XFSBVAOIAHNAPC-INFDZKGYSA-N	CCN1C[C@]2(COC)[C@@H](C[C@H](C34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@](C([C@@H](C23)OC)[C@H]14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O
NPC124066	OSEBKVVIVKEDHT-LHIZWZEKSA-N	n.a.	n.a.	n.a.	476.19	-1.461	-1.009	-0.739	12.0	7.0	187.76	8.0	3.0	InChI=1S/C21H32O12/c1-9-14(24)16(26)18(28)20(31-9)33-19-17(27)15(25)13(8-22)32-21(19)30-6-5-10-3-4-12(29-2)11(23)7-10/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1	OSEBKVVIVKEDHT-LHIZWZEKSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1OCCc1ccc(c(c1)O)OC)O)O)O)O)O
NPC124083	CIEXYBWLSDBXKL-DSFNCLLUSA-N	n.a.	n.a.	11025480	386.19	-0.878	-1.327	-0.421	8.0	5.0	136.68	6.0	2.0	InChI=1S/C19H30O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13-,14+,15+,16-,17+,18+/m0/s1	CIEXYBWLSDBXKL-DSFNCLLUSA-N	C[C@@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC124085	Erythrabyssin I	(6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol	CHEMBL454849	126540	354.15	-3.845	3.467	4.643	5.0	2.0	68.15	3.0	4.0	InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1	ZHPYEBFYLDGZKF-LEWJYISDSA-N	CC(=CCc1c(ccc2c1O[C@H]1c3ccc(cc3OC[C@@]21O)O)OC)C
NPC124091	DRYDKQOPVBDZMQ-PBAWWTFPSA-N	n.a.	n.a.	n.a.	168.12	-2.214	2.902	2.987	2.0	0.0	26.3	0.0	2.0	InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12+,27-,28-,31+,32-/m0/s1	DRYDKQOPVBDZMQ-PBAWWTFPSA-N	C[C@H]1CC(=C2C(=O)c3c(ccc(c4ccc5c(c4O)C(=O)C4=C(C[C@@H](C)[C@@H]([C@@]4(C(=O)OC)O5)O)O)c3O)O[C@]2([C@H]1O)C(=O)OC)O
NPC124092	CNFJKVOXPKJCBT-KYMCYIMRSA-N	n.a.	n.a.	n.a.	312.1	-3.969	2.832	4.086	5.0	3.0	90.9	2.0	3.0	InChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13-16,21H,1,5-11H2,2-4H3/t13-,14-,15+,16+,19-,20-/m1/s1	CNFJKVOXPKJCBT-KYMCYIMRSA-N	C=C1[C@@H]2C[C@H]([C@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C2)C1=O)O
NPC124093	IAIHUHQCLTYTSF-JIBHNJPVSA-N	n.a.	n.a.	71300291	222.2	-2.587	3.639	3.779	1.0	1.0	20.23	1.0	2.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10?/m0/s1	IAIHUHQCLTYTSF-JIBHNJPVSA-N	CC1(C)[C@H]2CCC(C)(C2)[C@H]1O
NPC124098	RPIFZBLUZMLYHZ-XYOKQWHBSA-N	n.a.	n.a.	11451529	370.14	-4.711	4.041	4.015	6.0	1.0	82.06	10.0	2.0	InChI=1S/C21H22O6/c1-3-26-21(24)13-7-15-4-9-17(10-5-15)27-19-14-16(6-11-18(19)22)8-12-20(23)25-2/h4-6,8-12,14,22H,3,7,13H2,1-2H3/b12-8+	RPIFZBLUZMLYHZ-XYOKQWHBSA-N	CCOC(=O)CCc1ccc(cc1)Oc1cc(ccc1O)/C=C/C(=O)OC
NPC124104	AGJYKHGGYNIQGQ-KSEKXDIWSA-N	n.a.	n.a.	16655286	1540.69	-2.774	0.588	0.287	36.0	18.0	553.8	20.0	12.0	InChI=1S/C71H112O36/c1-26-37(77)44(84)55(105-62-50(90)53(103-60-47(87)42(82)40(80)32(21-72)98-60)51(27(2)97-62)101-58-45(85)38(78)30(75)23-94-58)63(96-26)107-65(92)71-18-16-66(3,4)20-29(71)28-10-11-35-67(5)14-13-36(68(6,25-74)34(67)12-15-70(35,8)69(28,7)17-19-71)100-64-56(106-61-48(88)43(83)41(81)33(22-73)99-61)52(49(89)54(104-64)57(91)93-9)102-59-46(86)39(79)31(76)24-95-59/h10,25-27,29-56,58-64,72-73,75-90H,11-24H2,1-9H3/t26-,27+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51+,52+,53+,54+,55-,56-,58+,59+,60+,61+,62+,63+,64-,67+,68+,69-,70-,71+/m1/s1	AGJYKHGGYNIQGQ-KSEKXDIWSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC124106	SETSAENXZRYBEW-SDJBFRQDSA-N	n.a.	n.a.	n.a.	468.4	-6.825	5.82	7.715	2.0	0.0	26.3	3.0	5.0	InChI=1S/C30H50N2O4/c1-17(2)15-26(34)31-24-12-14-29(5)21-11-13-30(6)23(20(21)9-10-22(29)28(24)35)16-25(36-19(4)33)27(30)18(3)32(7)8/h15,18,20-25,27-28,35H,9-14,16H2,1-8H3,(H,31,34)/t18-,20+,21-,22-,23-,24-,25-,27-,28+,29+,30-/m0/s1	SETSAENXZRYBEW-SDJBFRQDSA-N	CC(=CC(=N[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]([C@@H]4[C@H](C)N(C)C)OC(=O)C)[C@@H]3CC[C@H]2[C@H]1O)O)C
NPC124112	Beta-Santaldiol	2-[3-[(1S,3S,4R)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol	CHEMBL455859	15276127	236.18	-2.153	2.434	2.081	2.0	2.0	40.46	5.0	2.0	InChI=1S/C15H24O2/c1-11-13-5-6-14(8-13)15(11,2)7-3-4-12(9-16)10-17/h4,13-14,16-17H,1,3,5-10H2,2H3/t13-,14+,15+/m0/s1	GDUPVLWBFYDTHE-RRFJBIMHSA-N	OCC(=CCC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2)CO
NPC124114	IPAOSRZLXCPVNC-ILFMYAGHSA-N	n.a.	n.a.	102170523	436.22	-4.882	3.93	4.678	5.0	2.0	83.83	3.0	5.0	InChI=1S/C27H32O5/c1-14-11-18-20-19(25(20,4)5)12-16(3)26(22(18)29)13-15(2)23(27(26,31)21(14)28)32-24(30)17-9-7-6-8-10-17/h6-11,13,16,18-21,23,28,31H,12H2,1-5H3/t16-,18-,19?,20+,21-,23+,26?,27+/m1/s1	IPAOSRZLXCPVNC-ILFMYAGHSA-N	CC1=C[C@@H]2[C@H]3C(C[C@@H](C)C4(C=C(C)[C@@H]([C@]4([C@@H]1O)O)OC(=O)c1ccccc1)C2=O)C3(C)C
NPC124143	JYHWQRJRDKSSIF-YVZJFKFKSA-N	n.a.	n.a.	11378506	132.04	0.078	-0.394	-1.035	4.0	2.0	66.76	0.0	1.0	InChI=1S/C5H8O4/c1-2-3(6)4(7)5(8)9-2/h2-4,6-7H,1H3/t2-,3-,4+/m0/s1	JYHWQRJRDKSSIF-YVZJFKFKSA-N	C[C@H]1[C@@H]([C@H](C(=O)O1)O)O
NPC124161	ZJSIKVDEOWWVEH-UHFFFAOYSA-N	n.a.	n.a.	520909	204.19	-6.325	4.582	5.746	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3	ZJSIKVDEOWWVEH-UHFFFAOYSA-N	CC1=CC2C(CC1)C(=C)CCCC2(C)C
NPC124165	DUOCBVNCDAEWTB-JSIPCRQOSA-N	n.a.	n.a.	5367325	264.21	-5.431	4.335	4.77	2.0	0.0	26.3	12.0	0.0	InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3/b5-4+,8-7+,11-10+	DUOCBVNCDAEWTB-JSIPCRQOSA-N	CC/C=C/C/C=C/C/C=C/CCCCCC(=O)OC
NPC124170	MHVYWTXXZIFXDT-YGNOGLJPSA-N	n.a.	n.a.	5281984	316.17	-3.758	0.962	1.201	4.0	1.0	63.6	1.0	5.0	InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17-,18+,19-/m1/s1	MHVYWTXXZIFXDT-YGNOGLJPSA-N	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CCC[C@](C)([C@H]1[C@@H]3C(=O)[O-])C(=O)O2
NPC124172	Helogenin	(3S,8S,9S,10R,11R,13S,14S,16S,17R)-17-[(2S,3S,6R)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol	CHEMBL2088130	53466477	450.33	-4.039	3.3	3.3	5.0	5.0	101.15	6.0	4.0	InChI=1S/C27H46O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h6,15-16,18-25,28-32H,5,7-14H2,1-4H3/t15-,16-,18+,19+,20+,21+,22+,23-,24+,25-,26+,27+/m1/s1	SJLLAOHWHAIKHM-YFCMGWRYSA-N	OC[C@@H](CC[C@@H]([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)C
NPC124173	RJSDTWRLWCTTTR-DFRZVTKPSA-N	n.a.	n.a.	86278330	520.24	-3.838	2.027	4.675	11.0	3.0	157.33	12.0	2.0	InChI=1S/C26H36N2O9/c1-6-8-10-18-22(37-24(32)14(3)7-2)16(5)36-26(34)20(15(4)35-25(18)33)28-23(31)17-11-9-12-19(21(17)30)27-13-29/h9,11-16,18,20,22,30H,6-8,10H2,1-5H3,(H,27,29)(H,28,31)/t14-,15-,16+,18-,20+,22+/m1/s1	RJSDTWRLWCTTTR-DFRZVTKPSA-N	CCCC[C@@H]1[C@H]([C@H](C)OC(=O)[C@H]([C@@H](C)OC1=O)N=C(c1cccc(c1O)N=CO)O)OC(=O)[C@H](C)CC
NPC124179	AZBVCHVFXBXKII-NTXHKPOFSA-N	n.a.	n.a.	10029943	530.23	-2.307	0.747	0.395	11.0	6.0	164.94	7.0	5.0	InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-29(19)2)14-6-4-5-7-18(14)28-21)17(25(34)35)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-28,30-33H,1,8-11H2,2H3,(H,34,35)/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1	AZBVCHVFXBXKII-NTXHKPOFSA-N	C=C[C@@H]1[C@H](C[C@H]2c3c(CCN2C)c2ccccc2[nH]3)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC124183	(3S,8S)-16,17-Didehydrofalcarindiol	(3S,8S,9Z)-heptadeca-1,9,16-trien-4,6-diyne-3,8-diol	CHEMBL459266	5469786	258.16	-3.982	3.605	3.505	2.0	2.0	40.46	8.0	0.0	InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2/b14-10-/t16-,17-/m0/s1	OLUQMFYBNOJBQQ-RCQSYPNMSA-N	C=CCCCCC/C=C\[C@@H](C#CC#C[C@H](C=C)O)O
NPC124226	BRCIUCONXSZSKN-UHFFFAOYSA-N	n.a.	n.a.	5320055	154.08	-4.532	3.868	4.312	0.0	0.0	0.0	0.0	1.0	InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2H2,1H3	BRCIUCONXSZSKN-UHFFFAOYSA-N	CCC#CC#Cc1ccccc1
NPC124235	ONVABDHFQKWOSV-FBNVHBDNSA-N	n.a.	n.a.	16667389	272.25	-6.665	4.929	6.216	0.0	0.0	0.0	0.0	4.0	InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16?,17+,19-,20-/m1/s1	ONVABDHFQKWOSV-FBNVHBDNSA-N	C=C1C[C@]23CCC4C(C)(C)CCC[C@@]4(C)[C@@H]3CC[C@@H]1C2
NPC12424	SVMNNRZZJAFEJM-IZLXSDGUSA-N	n.a.	CHEMBL448550	10257561	576.26	-7.609	3.825	6.971	7.0	0.0	52.63	2.0	9.0	InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28+/m1/s1	SVMNNRZZJAFEJM-IZLXSDGUSA-N	COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@@H](C2)N(C)CCc5cc4Oc1c(c3)OC
NPC124244	KSSAIOXCOCOICC-GZKUOKQNSA-N	n.a.	n.a.	n.a.	1134.53	-2.639	-0.443	-0.827	28.0	16.0	434.44	22.0	6.0	InChI=1S/C50H86O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22(5)70-46/h10,16,20-66H,8-9,11-15,17H2,1-7H3/b18-10+,19-16+/t20-,21+,22+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47-,48+,49+,50-/m1/s1	KSSAIOXCOCOICC-GZKUOKQNSA-N	C/C(=C\CC/C(=C/O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)/C)/CCC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O
NPC124247	UKFXMSBXHCEXIK-UHFFFAOYSA-N	n.a.	n.a.	14227575	305.75	-1.873	1.456	2.628	2.0	1.0	37.3	1.0	0.0	InChI=1S/C3HBr3O2/c4-1(2(5)6)3(7)8/h(H,7,8)	UKFXMSBXHCEXIK-UHFFFAOYSA-N	C(=C(Br)Br)(C(=O)O)Br
NPC124252	XURJNCATKSWBQE-UHFFFAOYSA-N	n.a.	n.a.	10495999	321.1	-6.685	2.994	3.576	5.0	1.0	64.63	2.0	4.0	InChI=1S/C19H15NO4/c1-9-10-6-4-5-7-11(10)15-14-12(8-13(23-2)18(15)24-3)17(21)19(22)20-16(9)14/h4-8H,1-3H3,(H,20,22)	XURJNCATKSWBQE-UHFFFAOYSA-N	Cc1c2ccccc2c2c3c(cc(c2OC)OC)C(=O)C(=O)Nc13
NPC124259	NMJFVCKFWDELPC-ISGPKTFISA-N	n.a.	n.a.	10319604	414.17	-3.948	3.112	4.063	7.0	0.0	92.04	6.0	3.0	InChI=1S/C23H26O7/c1-7-13(4)22(26)29-20-19(28-21(25)12(2)3)17-15(30-23(20,5)6)10-8-14-9-11-16(24)27-18(14)17/h7-12,19-20H,1-6H3/b13-7-/t19-,20-/m1/s1	NMJFVCKFWDELPC-ISGPKTFISA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@@H](c2c(ccc3ccc(=O)oc23)OC1(C)C)OC(=O)C(C)C
NPC124261	JQEOEYITCFFMNV-GCVYGYKWSA-N	n.a.	n.a.	n.a.	618.45	-4.849	4.815	5.839	7.0	5.0	119.61	6.0	5.0	InChI=1S/C15H22O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h9,12-13H,4-8H2,1-3H3/t9-,12-,13+,15+/m0/s1	JQEOEYITCFFMNV-GCVYGYKWSA-N	C[C@H]1CCC(=O)[C@]2(C)C[C@@H]3C(=C(C)CO3)C[C@@H]12
NPC124263	ZBIKAJHAGKBFKR-UHFFFAOYSA-N	n.a.	n.a.	5321849	161.12	-2.265	2.599	2.696	1.0	0.0	12.89	0.0	2.0	InChI=1S/C11H15N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h7H,3-6H2,1-2H3	ZBIKAJHAGKBFKR-UHFFFAOYSA-N	Cc1cc(C)nc2CCCCc12
NPC124275	TYFUTHRVUVOENP-JDDPQDQSSA-N	n.a.	n.a.	101286213	414.2	-3.607	1.292	1.388	6.0	2.0	100.27	2.0	6.0	InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16-,17+,18+,19+,21+,22-,23-,24+/m0/s1	TYFUTHRVUVOENP-JDDPQDQSSA-N	C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(C[C@H](CC[C@]34C=O)O)O)[C@]32[C@@H](C[C@@H]1c1ccc(=O)oc1)O3
NPC124277	REFDVDWXWAWAOK-VNHYZAJKSA-N	n.a.	n.a.	n.a.	248.14	-3.703	3.084	4.003	3.0	1.0	45.9	0.0	3.0	InChI=1S/C15H20O3/c1-9-5-4-6-15(3)13(18-15)8-11-10(2)14(16)17-12(11)7-9/h5,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m1/s1	REFDVDWXWAWAOK-VNHYZAJKSA-N	CC1=CCC[C@]2(C)[C@H](CC3=C(C)C(=O)O[C@@H]3C1)O2
NPC124285	ZNONLERYDQDGRQ-RWRNEIEHSA-N	n.a.	n.a.	73357774	261.17	-1.8	1.42	1.632	3.0	0.0	37.38	0.0	4.0	InChI=1S/C16H23NO2/c1-10-7-11-9-13(18)12-3-6-17-5-2-4-16(11,15(12)17)14(19)8-10/h10-12,15H,2-9H2,1H3/t10-,11+,12?,15?,16-/m1/s1	ZNONLERYDQDGRQ-RWRNEIEHSA-N	C[C@@H]1C[C@H]2CC(=O)C3CCN4CCC[C@@]2(C(=O)C1)C34
NPC124289	(1Alpha,4Alpha,5Beta,10Beta)-4,5-Dihydroxy-7(11)-Guaien-8-One	(3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one	CHEMBL2332880	24834047	252.17	-3.3	1.897	2.079	3.0	2.0	57.53	0.0	2.0	InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1	TXIKNNOOLCGADE-OSRDXIQISA-N	CC(=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@](C)(CC1=O)O)C
NPC124294	OBTRGHJXSNHSHW-UHFFFAOYSA-N	n.a.	n.a.	6420231	256.17	-4.582	2.982	4.784	4.0	0.0	52.6	13.0	0.0	InChI=1S/C14H24O4/c1-3-5-6-7-8-9-10-12-18-14(16)13(15)17-11-4-2/h4H,2-3,5-12H2,1H3	OBTRGHJXSNHSHW-UHFFFAOYSA-N	CCCCCCCCCOC(=O)C(=O)OCC=C
NPC124295	WZKKRZSJTLGPHH-SDFHSAGUSA-N	n.a.	n.a.	n.a.	906.27	-3.322	4.487	8.422	12.0	9.0	209.76	8.0	11.0	InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/t50-,51-,52-,54+,55+,56-/m0/s1	WZKKRZSJTLGPHH-SDFHSAGUSA-N	C(=Cc1cc(cc2c1[C@H](c1cc(cc(c1)O)O)[C@@H](c1ccc(cc1)O)O2)O)c1ccc2c(c1)[C@@H](c1cc(cc3c1[C@H](c1cc(cc(c1)O)O)[C@@H](c1ccc(cc1)O)O3)O)[C@H](c1ccc(cc1)O)O2
NPC124296	(1S,2R,4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-10-[(2R,3R,4S,5S,6R)-3,5-Dihydroxy-6-Methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-1,2,6B,9,9,12A-Hexamethyl-4A-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxycarbonyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-6A-Carboxylic Acid	(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid	CHEMBL448499	44593499	956.5	-3.007	2.127	2.297	19.0	11.0	312.05	10.0	8.0	InChI=1S/C48H76O19/c1-20-10-15-47(43(61)67-40-36(57)34(55)32(53)25(19-50)64-40)16-17-48(42(59)60)23(29(47)21(20)2)8-9-27-45(6)13-12-28(44(4,5)26(45)11-14-46(27,48)7)65-41-37(58)38(30(51)22(3)62-41)66-39-35(56)33(54)31(52)24(18-49)63-39/h8,20-22,24-41,49-58H,9-19H2,1-7H3,(H,59,60)/t20-,21+,22-,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,45+,46-,47+,48-/m1/s1	AYUPCUGXBHAUAL-NCYGRLIXSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC124302	6,7-Dimethoxy-3-(6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One	6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one	CHEMBL1256868	1309	383.14	-4.211	2.527	2.338	7.0	0.0	66.46	3.0	5.0	InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3	JZUTXVTYJDCMDU-UHFFFAOYSA-N	CN1CCc2cc3c(cc2C1C1c2ccc(c(c2C(=O)O1)OC)OC)OCO3
NPC124304	FBSKJMQYURKNSU-FPASGECCSA-N	n.a.	n.a.	n.a.	624.21	-2.226	0.007	0.649	15.0	9.0	245.29	11.0	4.0	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1	FBSKJMQYURKNSU-FPASGECCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC124308	MBWUSSKCCUMJHO-DFEGVTMYSA-N	n.a.	n.a.	23304986	867.5	-3.523	1.831	2.903	16.0	9.0	238.48	7.0	9.0	InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19?,20?,21-,22-,24+,25-,26?,27?,28?,29-,30?,31-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45?/m1/s1	MBWUSSKCCUMJHO-DFEGVTMYSA-N	CC1CCC2(C(C)C3C(CC4[C@@H]5CC=C6C[C@H](CC[C@]6(C)C5CC[C@]34C)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](C)O3)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](C)O3)O)O)O)O2)NC1
NPC124313	Oxodiscoguattine	n.a.	CHEMBL390615	16126692	335.08	-6.71	2.905	3.686	6.0	0.0	66.88	2.0	5.0	InChI=1S/C19H13NO5/c1-22-10-6-11-15(12(7-10)23-2)16-14-9(3-4-20-17(14)18(11)21)5-13-19(16)25-8-24-13/h3-7H,8H2,1-2H3	UMPOYLHHDRUHOO-UHFFFAOYSA-N	COc1cc(OC)cc2c1c1c3OCOc3cc3c1c(C2=O)ncc3
NPC124314	IYEWNYOCXKRRNL-PUFVXULMSA-N	n.a.	n.a.	n.a.	380.33	-3.962	4.663	6.018	3.0	0.0	35.53	21.0	0.0	InChI=1S/C22H30O7/c1-9-11-7-21(17(9)24)15(14-13(11)29-14)20-8-27-22(21,26)18(25)16(20)19(3,4)6-5-12(20)28-10(2)23/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13-,14-,15+,16-,17-,18+,20+,21+,22-/m1/s1	IYEWNYOCXKRRNL-PUFVXULMSA-N	C=C1[C@H]2C[C@]3([C@@H]([C@H]4[C@@H]2O4)[C@]24CO[C@@]3([C@H]([C@@H]4C(C)(C)CC[C@@H]2OC(=O)C)O)O)[C@@H]1O
NPC124318	FUZZWVXGSFPDMH-ZQBYOMGUSA-N	n.a.	n.a.	10419159	118.09	-1.245	1.216	1.875	2.0	1.0	37.3	4.0	0.0	InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i6+2	FUZZWVXGSFPDMH-ZQBYOMGUSA-N	CCCCC[14C](=O)O
NPC124319	PCBFLCFTJOTIAP-UHFFFAOYSA-N	n.a.	n.a.	10046140	394.14	-2.828	3.134	5.757	6.0	3.0	100.13	2.0	4.0	InChI=1S/C23H22O6/c1-11(2)5-6-13-19(25)15(24)9-14-21(27)18-17(28-22(13)14)10-16-12(20(18)26)7-8-23(3,4)29-16/h5,7-10,24-26H,6H2,1-4H3	PCBFLCFTJOTIAP-UHFFFAOYSA-N	CC(=CCc1c(c(cc2c(=O)c3c(cc4c(C=CC(C)(C)O4)c3O)oc12)O)O)C
NPC124323	XZYQCFABZDVOPN-RRFJBIMHSA-N	n.a.	n.a.	6432448	222.2	-4.332	3.743	4.445	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m0/s1	XZYQCFABZDVOPN-RRFJBIMHSA-N	CC(C)[C@@H]1CC[C@@]2(C)CC=C(C)CC[C@@]12O
NPC124336	JEUAVYPZVKRQOZ-DRPMKMPGSA-N	n.a.	n.a.	5320410	385.15	-2.452	2.535	1.627	7.0	1.0	67.41	3.0	5.0	InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19?,21+/m1/s1	JEUAVYPZVKRQOZ-DRPMKMPGSA-N	COc1cc2CCN[C@@H]3c4ccc5c(c4[C@@H](OC)OC3c2cc1OC)OCO5
NPC124344	JCNHTOHJIDUGID-AHXAZFLUSA-N	n.a.	n.a.	11968358	292.19	-3.581	3.814	4.053	2.0	1.0	19.03	3.0	4.0	InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3/t24-,26?,27?,28+,29+,30+,31?,32?,33?,34+,35-,36+,37+,38-,39+,40+,41-,42+,43+,44?,45-,46-,47-,48-,50?,51?,52?,53?,54?/m0/s1	JCNHTOHJIDUGID-AHXAZFLUSA-N	CC(=CC1CC(C)(C2C3CCC4C5(C)CCC(C(C)(C)C5CCC4(C)C43CC2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](C)O1)O)O)O)O)C
NPC124349	ZNOYEDHMEIFYLB-PEBWVSJOSA-N	n.a.	n.a.	n.a.	460.32	-3.948	2.683	2.789	5.0	4.0	97.99	5.0	4.0	InChI=1S/C28H44O5/c1-16(23(31)15-28(6,33)25(2,3)32)19-7-8-20-24-21(10-12-27(19,20)5)26(4)11-9-18(29)13-17(26)14-22(24)30/h9,11,13,16,19-24,30-33H,7-8,10,12,14-15H2,1-6H3/t16-,19+,20+,21-,22+,23+,24+,26+,27-,28-/m0/s1	ZNOYEDHMEIFYLB-PEBWVSJOSA-N	C[C@@H]([C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@]1(C)C=CC(=O)C=C1C[C@H]3O)[C@@H](C[C@@](C)(C(C)(C)O)O)O
NPC124359	VQYBAEAOOJBSTR-QHSBEEBCSA-N	n.a.	CHEMBL3590537	12442899	264.18	-1.993	0.99	0.728	4.0	1.0	43.78	0.0	4.0	InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1	VQYBAEAOOJBSTR-QHSBEEBCSA-N	C1C[C@@H]2[C@H]3CCCN4CCC[C@@](CN2C(=O)C1)([C@@H]34)O
NPC124365	Islandicin 4-Methyl Ether	4,5-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione	CHEMBL478711	11119613	284.07	-6.134	2.832	4.116	5.0	2.0	83.83	1.0	3.0	InChI=1S/C16H12O5/c1-7-6-10(18)12-13(16(7)21-2)14(19)8-4-3-5-9(17)11(8)15(12)20/h3-6,17-18H,1-2H3	NNCFIAAUBKRACV-UHFFFAOYSA-N	COc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O
NPC124370	UFEIYIBAKOKKBK-MOPGFXCFSA-N	n.a.	n.a.	n.a.	652.2	-3.481	3.075	6.959	11.0	4.0	162.18	6.0	8.0	InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)/t18-,19+/m1/s1	UFEIYIBAKOKKBK-MOPGFXCFSA-N	Cc1cccc(c1C(=O)O[C@@H](C)c1cccc2c1nc1c3[C@H](C)c4cccc5c4N(c4cccc(c4N5)C(=O)O)c3cc(c1n2)C(=O)O)O
NPC124371	IPMYMEWFZKHGAX-RGTUZWOVSA-N	n.a.	n.a.	101324904	564.13	-4.642	1.29	1.739	12.0	9.0	217.6	2.0	6.0	InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28+,29-/m0/s1	IPMYMEWFZKHGAX-RGTUZWOVSA-N	c1c(cc(c(=O)c2c1c(cc(c2O)O)[C@H]1[C@H](Cc2c(cc(cc2O1)O)O)O)O)[C@@H]1[C@H](Cc2c(cc(cc2O1)O)O)O
NPC124380	JGNFKKUKKXSBJH-VZCHTHDKSA-N	n.a.	n.a.	102183347	489.23	-4.967	2.629	4.279	8.0	1.0	88.18	0.0	8.0	InChI=1S/C28H31N3O5/c1-15-11-19(32)31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)16-7-8-17-21(20(16)29-22(27)33)35-10-9-24(2,3)36-17/h7-11,18H,12-14H2,1-6H3,(H,29,33)/t18-,26+,27+,28+/m0/s1	JGNFKKUKKXSBJH-VZCHTHDKSA-N	CC1=CC(=O)N2C[C@]34C[C@]5(c6ccc7c(c6N=C5O)OC=CC(C)(C)O7)C(C)(C)[C@@H]3C[C@]12C(=O)N4C
NPC124382	(E)-N-Isobutylundeca-2-En-8,10-Diynamide	(E)-N-(2-methylpropyl)undec-2-en-8,10-diynamide	CHEMBL2287715	5368482	231.16	-3.059	2.946	3.299	2.0	1.0	29.1	8.0	0.0	InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11+	YKYOIMJLSMZUBA-VAWYXSNFSA-N	C#CC#CCCCC/C=C/C(=NCC(C)C)O
NPC124383	ACMJXJPDWRQIPO-UHFFFAOYSA-N	n.a.	n.a.	n.a.	358.11	-4.208	2.523	3.609	7.0	2.0	98.36	4.0	3.0	InChI=1S/C19H18O7/c1-9-7-10(5-6-11(9)23-2)18-17(22)15(20)14-12(26-18)8-13(24-3)19(25-4)16(14)21/h5-8,21-22H,1-4H3	ACMJXJPDWRQIPO-UHFFFAOYSA-N	Cc1cc(ccc1OC)c1c(c(=O)c2c(cc(c(c2O)OC)OC)o1)O
NPC124384	N-[(S)-1-((3S,5S,8R,9S,10S,13S,14S,17S)-3-Dimethylamino-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-Formamide	N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]formamide	CHEMBL136317	44358283	374.33	-3.077	4.548	5.238	3.0	1.0	32.34	4.0	4.0	InChI=1S/C24H42N2O/c1-16(25-15-27)20-8-9-21-19-7-6-17-14-18(26(4)5)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-22H,6-14H2,1-5H3,(H,25,27)/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1	UVZXIKHRPFCSKF-NLGFINLOSA-N	OC=N[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C)C
NPC124385	BRPIABZRYYNFFV-MUNARKKMSA-N	n.a.	n.a.	101290463	276.14	-5.572	4.993	5.73	0.0	0.0	0.0	1.0	2.0	InChI=1S/C25H38O4/c1-14(21(28)29)15-9-12-24(5)16-7-8-18-22(2,3)19(26)10-11-23(18,4)17(16)13-20(27)25(15,24)6/h7,13-15,18-20,26-27H,8-12H2,1-6H3,(H,28,29)/t14-,15+,18-,19-,20+,23+,24-,25-/m0/s1	BRPIABZRYYNFFV-MUNARKKMSA-N	C[C@@H]([C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=C[C@H]([C@]12C)O)O)C(=O)O
NPC124396	SSOWHRNCDFFKAK-TUSBLLLGSA-N	n.a.	n.a.	44558896	864.19	-3.977	1.559	4.298	18.0	14.0	320.14	4.0	10.0	InChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2/t29-,37-,38-,40-,41-,42-,44-,45+/m1/s1	SSOWHRNCDFFKAK-TUSBLLLGSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc3c([C@H]4c5c(cc(c([C@H]6c7c(cc(cc7O[C@H](c7ccc(c(c7)O)O)[C@@H]6O)O)O)c5O)O)O[C@](c5ccc(c(c5)O)O)([C@@H]4O)O3)c2O1)O)O)O)O
NPC1244	QFLXCTZTPACOEB-MIQTUIGVSA-N	n.a.	n.a.	24814494	342.15	-4.423	2.088	2.752	5.0	0.0	69.67	3.0	3.0	InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6,10,14,17-18H,4-5,7-8H2,1-3H3/b9-6+/t10-,14+,17-,18-/m1/s1	QFLXCTZTPACOEB-MIQTUIGVSA-N	C/C=C(\C)/C(=O)O[C@H]1CC(=C)C2=C([C@H](C)CC2=O)[C@@H]2[C@@H]1C(=C)C(=O)O2
NPC12440	SEHVRKPXIDOTRX-WEPHICOPSA-N	n.a.	n.a.	n.a.	648.24	-2.559	3.533	7.388	9.0	7.0	171.82	7.0	6.0	InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36-/m0/s1	SEHVRKPXIDOTRX-WEPHICOPSA-N	CC(=CCc1c(ccc(c1O)C(=O)[C@H]1[C@@H](CC(=C[C@H]1c1c(cc(cc1O)c1cc2ccc(cc2o1)O)O)C)c1ccc(cc1O)O)O)C
NPC12441	GFOAWJOSPPOQAR-PYWOOUHDSA-N	n.a.	n.a.	n.a.	604.45	-4.599	5.555	8.14	4.0	2.0	74.6	7.0	5.0	InChI=1S/C40H60O4/c1-25-22-29(37(5)18-10-21-40(8,36(43)44)34(37)23-25)24-31-26(2)12-9-13-30(31)27(3)14-16-32-28(4)15-17-33-38(32,6)19-11-20-39(33,7)35(41)42/h12,14,29-34H,1,4,9-11,13,15-24H2,2-3,5-8H3,(H,41,42)(H,43,44)/b27-14+/t29-,30-,31-,32-,33+,34-,37-,38+,39+,40-/m1/s1	GFOAWJOSPPOQAR-PYWOOUHDSA-N	C=C1C[C@H](C[C@@H]2C(=CCC[C@@H]2/C(=C/C[C@@H]2C(=C)CC[C@H]3[C@@]2(C)CCC[C@]3(C)C(=O)O)/C)C)[C@@]2(C)CCC[C@](C)([C@@H]2C1)C(=O)O
NPC124431	VSKVHHCOZSAZBL-UHFFFAOYSA-N	n.a.	n.a.	10936784	342.04	-4.027	1.84	3.115	8.0	3.0	118.59	0.0	5.0	InChI=1S/C17H10O8/c18-7-3-1-2-6-4-22-15-10(19)9-11(20)16-17(24-5-23-16)12(21)13(9)25-14(15)8(6)7/h1-3,18,20-21H,4-5H2	VSKVHHCOZSAZBL-UHFFFAOYSA-N	c1cc2COc3c(=O)c4c(c5c(c(c4oc3-c2c(c1)O)O)OCO5)O
NPC124433	AIXQQSTVOSFSMO-FFSVYQOJSA-N	n.a.	CHEMBL3604339	443721	273.14	-1.076	0.819	1.08	4.0	2.0	50.72	1.0	4.0	InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13+,16+/m1/s1	AIXQQSTVOSFSMO-FFSVYQOJSA-N	COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)C=C[C@H](C1)O
NPC124436	P-Cresol	4-methylphenol	CHEMBL16645	2879	108.06	-0.852	1.955	2.033	1.0	1.0	20.23	0.0	1.0	InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3	IWDCLRJOBJJRNH-UHFFFAOYSA-N	Cc1ccc(cc1)O
NPC124443	QOPUSVUZHPIYER-QGBBYCRPSA-N	n.a.	n.a.	10076400	556.14	-5.806	3.109	4.14	10.0	5.0	162.98	4.0	6.0	InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27+,30-,31-/m1/s1	QOPUSVUZHPIYER-QGBBYCRPSA-N	COc1ccc(cc1)[C@@H]1[C@@H]([C@@H]2C(=O)c3c(cc(cc3O[C@@H]2c2ccc(cc2)O)O)O)C(=O)c2c(cc(cc2O1)O)O
NPC124447	KTBULHGICAOTLC-CYBMUJFWSA-N	n.a.	n.a.	102083913	324.1	-4.654	3.046	4.058	5.0	1.0	68.9	2.0	4.0	InChI=1S/C19H16O5/c1-9(2)13-7-11-14(23-13)8-15(22-3)16-17(21)10-5-4-6-12(20)18(10)24-19(11)16/h4-6,8,13,20H,1,7H2,2-3H3/t13-/m1/s1	KTBULHGICAOTLC-CYBMUJFWSA-N	C=C(C)[C@H]1Cc2c(cc(c3c(=O)c4cccc(c4oc23)O)OC)O1
NPC124448	ZJMBUNAZIDNVOV-DRPYCBKDSA-N	n.a.	n.a.	n.a.	496.32	-4.489	2.953	4.951	5.0	2.0	91.67	9.0	3.0	InChI=1S/C31H44O5/c1-18(2)22-9-10-25-24(29(22,6)14-13-27(33)34)12-16-30(7)23(11-15-31(25,30)8)19(3)17-26(32)20(4)21(5)28(35)36/h10,12,19,21-23H,1,4,9,11,13-17H2,2-3,5-8H3,(H,33,34)(H,35,36)/t19-,21-,22-,23-,29+,30-,31+/m1/s1	ZJMBUNAZIDNVOV-DRPYCBKDSA-N	C=C(C)[C@H]1CC=C2C(=CC[C@]3(C)[C@H](CC[C@@]23C)[C@H](C)CC(=O)C(=C)[C@@H](C)C(=O)O)[C@@]1(C)CCC(=O)O
NPC124452	Broussonin E	5-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol	CHEMBL464472	14213544	288.14	-3.613	3.553	3.435	4.0	2.0	58.92	6.0	2.0	InChI=1S/C17H20O4/c1-20-14-8-7-13(15(18)11-14)5-3-4-12-6-9-17(21-2)16(19)10-12/h6-11,18-19H,3-5H2,1-2H3	GDCSYNUJDYRGRF-UHFFFAOYSA-N	COc1ccc(c(c1)O)CCCc1ccc(c(c1)O)OC
NPC124467	5,6,8,3',6'-Pentamethoxy Flavone	2-(2,5-dimethoxyphenyl)-5,6,8-trimethoxychromen-4-one	CHEMBL498139	25022469	372.12	-4.757	2.984	3.085	7.0	0.0	76.36	6.0	3.0	InChI=1S/C20H20O7/c1-22-11-6-7-14(23-2)12(8-11)15-9-13(21)18-19(26-5)16(24-3)10-17(25-4)20(18)27-15/h6-10H,1-5H3	CQPMEFLLFKGIJL-UHFFFAOYSA-N	COc1ccc(c(c1)c1cc(=O)c2c(c(cc(c2o1)OC)OC)OC)OC
NPC124478	Puerarin	7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	CHEMBL486386	5281807	416.11	-3.924	0.707	0.694	9.0	6.0	160.82	3.0	4.0	InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1	HKEAFJYKMMKDOR-VPRICQMDSA-N	c1cc(ccc1c1coc2c(ccc(c2[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)c1=O)O
NPC124479	HUNXSTIOGHPLRQ-GBQIVOSFSA-N	n.a.	n.a.	n.a.	542.32	-4.657	4.101	4.505	7.0	1.0	102.43	9.0	5.0	InChI=1S/C32H46O7/c1-18(25(17-32(6)29(2,3)39-32)38-27(36)16-26(35)37-7)21-8-9-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)14-19(30)15-24(28)34/h10,12,14,18,21-25,28,34H,8-9,11,13,15-17H2,1-7H3/t18-,21+,22-,23-,24+,25+,28-,30-,31+,32-/m0/s1	HUNXSTIOGHPLRQ-GBQIVOSFSA-N	C[C@@H]([C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O)[C@@H](C[C@@]1(C)C(C)(C)O1)OC(=O)CC(=O)OC
NPC124480	HJYKACCSQQWBTM-KGDXPWTRSA-N	n.a.	n.a.	n.a.	1328.76	-3.75	3.449	4.373	22.0	13.0	369.58	13.0	12.0	InChI=1S/C72H112O22/c1-61(2)22-27-72(59(88)94-56-51(82)49(80)47(78)40(33-74)91-56)28-24-67(9)36(45(72)53(61)84)14-16-43-63(5)31-38(76)54-65(7,41(63)17-19-69(43,67)11)34-89-60(92-54)62(3,4)21-25-71(58(87)93-55-50(81)48(79)46(77)39(32-73)90-55)26-23-66(8)35(29-71)13-15-42-64(6)30-37(75)52(83)70(12,57(85)86)44(64)18-20-68(42,66)10/h13-14,37-56,60,73-84H,15-34H2,1-12H3,(H,85,86)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,60+,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+/m1/s1	HJYKACCSQQWBTM-KGDXPWTRSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@H]6[C@](C)(CO[C@H](C(C)(C)CC[C@@]7(CC[C@]8(C)C(=CC[C@@H]9[C@@]%10(C)C[C@H]([C@@H]([C@@](C)([C@@H]%10CC[C@@]89C)C(=O)O)O)O)C7)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O)O6)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@@H]1O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC124485	HXFBSJZTEMCZFX-UHFFFAOYSA-N	n.a.	n.a.	5320122	364.22	-3.913	3.35	3.796	5.0	0.0	61.83	2.0	4.0	InChI=1S/C21H32O5/c1-10-6-8-14-12(3)20(24-18(22)16(10)14)26-21(5)13(4)15-9-7-11(2)17(15)19(23)25-21/h10-17,20H,6-9H2,1-5H3	HXFBSJZTEMCZFX-UHFFFAOYSA-N	CC1CCC2C(C)C(OC(=O)C12)OC1(C)C(C)C2CCC(C)C2C(=O)O1
NPC124492	FKARAOWYAAUAFW-XQNXJKPZSA-N	n.a.	n.a.	n.a.	440.29	-3.527	2.551	4.5	4.0	3.0	77.76	0.0	5.0	InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20-,21-,24-,25+,26-,27-,28+/m1/s1	FKARAOWYAAUAFW-XQNXJKPZSA-N	C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@@H]4CCc5c(C)c(c(cc5[C@]4(C)CC[C@@]23C)O)O)[C@@H](C1=O)O
NPC124502	LMULYBMQCQUKHQ-UHFFFAOYSA-N	n.a.	n.a.	138390	94.08	-2.625	2.161	2.528	0.0	0.0	0.0	0.0	2.0	InChI=1S/C7H10/c1-2-6-4-5-7(6)3-1/h4-7H,1-3H2	LMULYBMQCQUKHQ-UHFFFAOYSA-N	C1CC2C=CC2C1
NPC124503	AIQMLBKBQCVDEY-YOWKYNACSA-N	n.a.	n.a.	21576627	406.16	-2.845	1.357	1.316	8.0	0.0	105.2	10.0	2.0	InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m0/s1	AIQMLBKBQCVDEY-YOWKYNACSA-N	C1CN2[C@@H](CO)[C@@H]([C@@H]([C@H]2[C@H]1O)O)O
NPC124512	Andrographolide	(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one	CHEMBL186141	5318517	350.21	-2.836	1.245	1.754	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1	BOJKULTULYSRAS-OTESTREVSA-N	C=C1CC[C@H]2[C@@](C)(CC[C@H]([C@@]2(C)CO)O)[C@@H]1C/C=C/1\[C@@H](COC1=O)O
NPC124513	AOUGNCPHJBSCDC-WUUBZBNVSA-N	n.a.	n.a.	n.a.	758.58	-5.573	6.228	9.522	5.0	2.0	91.67	8.0	8.0	InChI=1S/C50H78O5/c1-31(33-18-23-47(9)39-17-16-37-43(4,5)40(52)20-25-49(37)30-50(39,49)27-26-46(33,47)8)28-35(51)34-14-12-32(29-45(34,7)41(53)54)13-15-38-44(6)22-11-21-42(2,3)36(44)19-24-48(38,10)55/h12,31,33-34,36-39,55H,11,13-30H2,1-10H3,(H,53,54)/t31-,33-,34-,36+,37+,38-,39+,44+,45+,46-,47+,48-,49-,50+/m1/s1	AOUGNCPHJBSCDC-WUUBZBNVSA-N	C[C@H](CC(=O)[C@H]1CC=C(CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)C[C@]1(C)C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C
NPC124530	JCGHAEBIBSEQAD-UHFFFAOYSA-N	n.a.	n.a.	151590	938.1	-2.608	1.489	2.015	26.0	15.0	444.18	9.0	7.0	InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2	JCGHAEBIBSEQAD-UHFFFAOYSA-N	c1c(cc(c(c1O)O)O)C(=O)OC1C2C(COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)OC(C1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC124531	YNQOGIZOCQEUJR-UHFFFAOYSA-N	n.a.	n.a.	527459	352.41	-7.747	5.342	11.768	0.0	0.0	0.0	21.0	0.0	InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3	YNQOGIZOCQEUJR-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCC(C)C
NPC124533	LKLFKFQUYFROPV-ADMZAUMBSA-N	n.a.	n.a.	71447328	654.25	-2.544	0.136	1.322	15.0	8.0	226.45	9.0	5.0	InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1	LKLFKFQUYFROPV-ADMZAUMBSA-N	c1cc(ccc1/C=C/C(=O)O[C@@H]1C=C(C[C@H]([C@@H]1O)O)C(=O)O)O
NPC124542	(2S)-N-Hydroxybenzylanabasine	2-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenol	CHEMBL2386319	29955678	268.16	-0.75	2.373	2.421	3.0	1.0	36.36	3.0	3.0	InChI=1S/C17H20N2O/c20-17-9-2-1-6-15(17)13-19-11-4-3-8-16(19)14-7-5-10-18-12-14/h1-2,5-7,9-10,12,16,20H,3-4,8,11,13H2/t16-/m0/s1	QKGCWXDVBXIISA-INIZCTEOSA-N	Oc1ccccc1CN1CCCC[C@H]1c1cccnc1
NPC124544	ZACJGBOXIXVNST-WYANDTGISA-N	n.a.	CHEMBL334052	10505502	498.37	-5.811	4.967	5.818	4.0	1.0	55.76	7.0	6.0	InChI=1S/C32H50O4/c1-18(2)19(3)9-10-20(4)21-13-14-28(5)22-11-12-23-30(7,27(34)35-8)24(33)15-25-32(23)17-31(22,32)26(36-25)16-29(21,28)6/h18,20-26,33H,3,9-17H2,1-2,4-8H3/t20-,21-,22+,23+,24+,25+,26-,28+,29-,30+,31+,32-/m1/s1	ZACJGBOXIXVNST-WYANDTGISA-N	COC(=O)[C@]1(C)[C@@H](O)C[C@H]2[C@]34[C@H]1CC[C@@H]1[C@@]4(C3)[C@H](O2)C[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C
NPC124549	Veraguamide A	(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone	CHEMBL1783105	53355336	766.35	-4.385	3.077	4.616	12.0	1.0	142.63	8.0	2.0	InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1	WWYBIFCBAWCPFI-AVCHBABLSA-N	CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](CCCC#CBr)[C@H](C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O1)O
NPC12455	ODSSDTBFHAYYMD-NGVVAROZSA-N	n.a.	n.a.	11908310	468.4	-7.127	5.546	7.917	2.0	0.0	26.3	3.0	5.0	InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24+,25-,26+,27+,29-,30-,31-,32+/m1/s1	ODSSDTBFHAYYMD-NGVVAROZSA-N	C=C(C)[C@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@]34C)OC(=O)C)[C@H]12
NPC124567	DIXHGNMBGFNHPV-UHFFFAOYSA-N	n.a.	n.a.	536237	332.2	-3.587	3.0	3.503	4.0	2.0	70.67	5.0	3.0	InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3	DIXHGNMBGFNHPV-UHFFFAOYSA-N	C=CCCCCCCCCOC(=O)CCCCC
NPC124569	CKZPJNJRYRLITF-UHFFFAOYSA-N	n.a.	n.a.	85730248	316.11	-6.404	3.726	4.695	3.0	0.0	35.53	3.0	4.0	InChI=1S/C21H16O3/c1-23-18-12-16-17(22)11-9-14-8-10-15(13-6-4-3-5-7-13)20(19(14)16)21(18)24-2/h3-12H,1-2H3	CKZPJNJRYRLITF-UHFFFAOYSA-N	COc1cc2C(=O)C=Cc3ccc(c4ccccc4)c(c23)c1OC
NPC124570	DMHADBQKVWXPPM-HJGUKDBDSA-N	n.a.	n.a.	5377896	636.01	-0.045	-0.002	-0.727	18.0	6.0	283.09	9.0	4.0	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11-	DMHADBQKVWXPPM-HJGUKDBDSA-N	CC(C)C1/C=C\C(=C/C/C=C(/C)\CC/C=C(/C)\CC1)\C
NPC124576	Anisole	anisole	CHEMBL278024	7519	108.06	-1.997	1.949	2.058	1.0	0.0	9.23	1.0	1.0	InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3	RDOXTESZEPMUJZ-UHFFFAOYSA-N	COc1ccccc1
NPC124578	DCFZKBTZZMFTED-ZHKQRIMUSA-N	n.a.	n.a.	10055285	674.27	-4.701	2.357	4.215	11.0	1.0	159.57	11.0	5.0	InChI=1S/C38H42O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-29,31,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,31+,36+,37+,38+/m1/s1	DCFZKBTZZMFTED-ZHKQRIMUSA-N	C=C[C@@]1(C)C[C@H]([C@@H]2[C@]3(C)[C@@H](C[C@H]([C@]2(C1=O)O)OC(=O)C)C(C)(C)C(=O)[C@@H]([C@@H]3OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1
NPC124598	ZEXQVPRPMQVOFT-DGDOQUKGSA-N	n.a.	n.a.	102146782	600.42	-4.963	3.976	4.694	4.0	4.0	80.92	8.0	2.0	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1	ZEXQVPRPMQVOFT-DGDOQUKGSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]1(C(C)(C)C[C@@H](C[C@@]1(C)O)O)O)/C=C/C=C(\C)/C#CC1=C(C)C[C@H](CC1(C)C)O
NPC124608	JBALUFGTAJXLSF-MXWKQRLJSA-N	n.a.	n.a.	n.a.	210.17	-1.129	1.983	1.665	3.0	1.0	32.34	4.0	2.0	InChI=1S/C12H22N2O/c1-3-9(2)12(15)13-10-6-8-14-7-4-5-11(10)14/h9-11H,3-8H2,1-2H3,(H,13,15)/t9-,10-,11+/m1/s1	JBALUFGTAJXLSF-MXWKQRLJSA-N	CC[C@@H](C)C(=N[C@@H]1CCN2CCC[C@@H]12)O
NPC12461	Ugonin L	(7aS,11aR)-3-(3,4-dihydroxyphenyl)-6-methoxy-8,8,11a-trimethyl-7a,9,10,11-tetrahydro-7H-pyrano[2,3-c]xanthen-1-one	CHEMBL550368	10365741	436.19	-3.482	3.7	6.114	6.0	2.0	89.13	2.0	5.0	InChI=1S/C26H28O6/c1-25(2)8-5-9-26(3)22(25)11-15-20(30-4)13-21-23(24(15)32-26)18(29)12-19(31-21)14-6-7-16(27)17(28)10-14/h6-7,10,12-13,22,27-28H,5,8-9,11H2,1-4H3/t22-,26+/m0/s1	DVUORASKJFBCTF-BKMJKUGQSA-N	CC1(C)CCC[C@]2(C)[C@H]1Cc1c(cc3c(c(=O)cc(c4ccc(c(c4)O)O)o3)c1O2)OC
NPC124615	CGMDPTNRMYIZTM-NKYSMPERSA-N	n.a.	n.a.	5368766	108.09	-1.633	0.736	1.168	0.0	0.0	0.0	2.0	0.0	InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+	CGMDPTNRMYIZTM-NKYSMPERSA-N	C/C=C/C=C/C=C/C
NPC124624	DVSATZLPJVYIRI-UHFFFAOYSA-N	n.a.	n.a.	155008	556.14	-4.744	2.457	5.915	10.0	3.0	148.8	4.0	6.0	InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3	DVSATZLPJVYIRI-UHFFFAOYSA-N	Cc1cc(=O)c2c(cc3cc(c(c4c5cc(cc(c5c(c5c(=O)cc(C)oc45)O)O)OC)c(c3c2O)OC)OC)o1
NPC124626	Cannabisin D	(1R,2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide	CHEMBL445592	44584134	624.25	-4.878	3.311	3.46	10.0	7.0	160.74	13.0	5.0	InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/t33-,34-/m1/s1	XYTYRVFKBJENPE-KKLWWLSJSA-N	COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)[C@H]([C@@H](c2cc1O)c1ccc(c(c1)OC)O)C(=NCCc1ccc(cc1)O)O
NPC12463	DWGVRYKQVZGSIB-LSDHHAIUSA-N	n.a.	n.a.	91753231	234.16	-3.629	2.492	2.892	2.0	0.0	29.6	0.0	2.0	InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/t14-,15+/m0/s1	DWGVRYKQVZGSIB-LSDHHAIUSA-N	CC(=C1C[C@H]2[C@@](C)(CCC=C(C)CC1=O)O2)C
NPC124636	HYPFBWXPSYPBCL-UHFFFAOYSA-N	n.a.	CHEMBL127939	10025716	430.15	-3.782	3.725	4.291	6.0	4.0	94.06	4.0	5.0	InChI=1S/C24H22N4O2S/c1-13(2)11-18(29)25-9-8-16-21-20-15(14-5-3-4-6-17(14)27-21)7-10-26-22(20)23-24(16)31-12-19(30)28-23/h3-7,10-11,27H,8-9,12H2,1-2H3,(H,25,29)(H,28,30)	HYPFBWXPSYPBCL-UHFFFAOYSA-N	CC(=CC(=NCCc1c2SCC(=Nc2c2c3c1[nH]c1ccccc1c3ccn2)O)O)C
NPC124638	KQSAUOPDQAYSSQ-UHFFFAOYSA-N	n.a.	n.a.	358828	586.17	-4.239	2.113	1.379	13.0	4.0	179.67	10.0	5.0	InChI=1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3	KQSAUOPDQAYSSQ-UHFFFAOYSA-N	CC(=O)OCc1cc2cc(c(cc2c(c2ccc3c(c2)OCO3)c1C(=O)OC1C(C(C(C(CO)O1)O)O)O)OC)OC
NPC124639	MACFXELYCBWKGT-VFTFQOQOSA-N	n.a.	n.a.	5322038	636.1	-2.175	0.436	1.103	18.0	11.0	310.66	10.0	4.0	InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1	MACFXELYCBWKGT-VFTFQOQOSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O
NPC12465	DLRAPJNZWMSBAN-SLPHXCNMSA-N	n.a.	n.a.	102427309	352.22	-2.568	1.17	2.256	5.0	2.0	75.99	0.0	4.0	InChI=1S/C20H32O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12-13,15-16,21,23H,5-11H2,1-4H3/t12-,13?,15-,16+,18+,19-,20-/m1/s1	DLRAPJNZWMSBAN-SLPHXCNMSA-N	C[C@@H]1C(=O)[C@H]([C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC[C@]1(CC(O)OC1)O2)O
NPC124657	Oripavine	(4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol	CHEMBL437602	5462306	297.14	-2.091	1.793	2.483	4.0	1.0	41.93	1.0	5.0	InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1	ZKLXUUYLEHCAMF-UUWFMWQGSA-N	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
NPC124658	Aristoloterpenate-Iii	[(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate	CHEMBL508460	10507017	557.2	-7.673	4.699	6.499	9.0	0.0	114.2	6.0	5.0	InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14+/t22-/m1/s1	CNCKKGCRDGSHDH-RKTZXBDWSA-N	O=C/C/1=C/[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O
NPC124660	IOWYJOAVWWYTFW-PAWSAOMLSA-N	n.a.	n.a.	n.a.	421.21	-3.105	2.093	2.67	8.0	3.0	120.44	2.0	4.0	InChI=1S/C22H31NO7/c1-4-13-18-17(12(3)20(26)30-18)15(24)10-14(16-9-11(2)19(25)29-16)23-8-6-5-7-22(13,28)21(23)27/h11-14,16-18,28H,4-10H2,1-3H3/t11-,12-,13-,14-,16-,17-,18-,22+/m0/s1	IOWYJOAVWWYTFW-PAWSAOMLSA-N	CC[C@H]1[C@H]2[C@@H]([C@H](C)C(=O)O2)C(=O)C[C@@H]([C@@H]2C[C@H](C)C(=O)O2)N2CCCC[C@@]1(C2=O)O
NPC124673	RWMXKBUPLSNIJL-JLXMPPGHSA-N	n.a.	n.a.	24177537	406.15	-1.426	-0.981	-0.983	11.0	6.0	175.37	5.0	3.0	InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15?,16+,17+/m1/s1	RWMXKBUPLSNIJL-JLXMPPGHSA-N	C[C@@]1(CC[C@@]2(C(=COC([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)O)O
NPC124676	CUEBPOLGBRSPMP-WIVYDGDASA-N	n.a.	CHEMBL2375791	73354873	654.45	-4.403	4.682	7.584	7.0	2.0	110.13	20.0	4.0	InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h14-15,23,25,28,31-33,36-37,44-45H,7-13,16-22,24,26H2,1-6H3/b15-14-/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1	CUEBPOLGBRSPMP-WIVYDGDASA-N	CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@@]3([C@@H]([C@@H](C)[C@@]2([C@@H]2C=C(C)C(=O)[C@@H]2C1)O)O)OC(=O)C
NPC124682	JOUCMZSFDFFLDB-SJORKVTESA-N	n.a.	n.a.	n.a.	348.16	-2.507	1.546	1.508	6.0	2.0	93.06	6.0	2.0	InChI=1S/C19H24O6/c1-12(9-20)18(22)24-11-14-4-3-5-15(10-21)8-17-16(7-6-14)13(2)19(23)25-17/h5-6,16-17,20-21H,1-4,7-11H2/t16-,17+/m1/s1	JOUCMZSFDFFLDB-SJORKVTESA-N	C=C(CO)C(=O)OCC1=CC[C@@H]2C(=C)C(=O)O[C@H]2CC(=CCC1)CO
NPC12469	IUBMQGHIJKYGTC-YSNNSWNFSA-N	n.a.	n.a.	10928543	454.34	-5.941	4.618	5.733	3.0	0.0	43.37	0.0	7.0	InChI=1S/C30H46O3/c1-18-19(31)8-9-20-26(18,4)11-10-21-27(20,5)14-15-30-22-16-25(2,3)12-13-28(22,6)23(33-24(30)32)17-29(21,30)7/h18,20-23H,8-17H2,1-7H3/t18-,20+,21-,22+,23+,26+,27-,28-,29+,30-/m0/s1	IUBMQGHIJKYGTC-YSNNSWNFSA-N	C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@]23[C@@H]4CC(C)(C)CC[C@]4(C)[C@@H](C[C@]13C)OC2=O
NPC124690	DHJXZSFKLJCHLH-KYSNEVMMSA-N	n.a.	CHEMBL2062825	20055771	603.3	-3.846	1.435	1.431	11.0	4.0	147.38	9.0	7.0	InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1	DHJXZSFKLJCHLH-KYSNEVMMSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)O)OC(=O)c1ccccc1)O)OC)O
NPC124691	QXENAONMUSFVCF-QQWBOOKQSA-N	n.a.	n.a.	n.a.	658.33	-3.519	2.765	2.348	10.0	6.0	176.25	4.0	6.0	InChI=1S/C38H46N2O8/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)37(24,29)27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)38(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20+,24-,25-,29-,30+,31+,32-,33-,34-,37+,38+/m0/s1	QXENAONMUSFVCF-QQWBOOKQSA-N	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)N=C([C@@]23C(=O)/C=C\C2=C(C(=O)CCC1)[C@@H]([C@H]1[C@@H]([C@@H]([C@@]21C(=N)O)O)O)OC)O)O
NPC124714	7-Hydroxy-5,6-Dimethoxy-3-(4-Methoxyphenyl)Chromen-4-One	7-hydroxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one	CHEMBL457449	10782482	328.09	-3.513	2.707	3.027	6.0	1.0	78.13	4.0	3.0	InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-14-8-13(19)17(22-2)18(23-3)15(14)16(12)20/h4-9,19H,1-3H3	CHDLFAIVPUPGAT-UHFFFAOYSA-N	COc1ccc(cc1)c1coc2c(c1=O)c(OC)c(c(c2)O)OC
NPC124746	WLWAYPFRKDSFCL-LDMHTXDHSA-N	n.a.	n.a.	10349304	652.24	-2.921	0.378	1.283	15.0	7.0	223.29	13.0	4.0	InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6-/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1	WLWAYPFRKDSFCL-LDMHTXDHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)OC)O[C@H](CO)[C@H]1OC(=O)/C=C\c1ccc(c(c1)OC)O)O)O)O)O
NPC124747	Catiguanin B	methyl 2-[(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate	CHEMBL437966	24762916	482.12	-4.263	1.838	2.749	10.0	6.0	166.14	4.0	5.0	InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19+,24+/m0/s1	XECJBJHITROSPL-WSONZKGWSA-N	COC(=O)C[C@@H]1c2c(cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)Oc2c1cc(O)c(c2)O
NPC124751	AEYSUFUZZXZLEV-GDDZAWJESA-N	n.a.	n.a.	10055626	713.41	-3.437	3.088	1.992	15.0	7.0	222.12	8.0	3.0	InChI=1S/C36H55N7O8/c1-7-22(6)31-36(51)41-25(15-20(2)3)32(47)37-18-29(45)39-27(17-23-10-12-24(44)13-11-23)33(48)38-19-30(46)43-14-8-9-28(43)35(50)40-26(16-21(4)5)34(49)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,50)(H,41,51)(H,42,49)/t22-,25-,26-,27-,28-,31-/m0/s1	AEYSUFUZZXZLEV-GDDZAWJESA-N	CC[C@H](C)[C@H]1C(=N[C@@H](CC(C)C)C(=NCC(=N[C@@H](Cc2ccc(cc2)O)C(=NCC(=O)N2CCC[C@H]2C(=N[C@@H](CC(C)C)C(=N1)O)O)O)O)O)O
NPC124752	RKHQLCNACMCZQU-GWPISODLSA-N	n.a.	n.a.	23265189	346.25	-3.904	3.645	3.161	3.0	2.0	57.53	0.0	4.0	InChI=1S/C31H28O14/c1-41-20-10-14(2-8-18(20)34)3-9-23(36)42-13-22-25(37)27(39)28(40)31(44-22)45-30-26(38)24-19(35)11-17(33)12-21(24)43-29(30)15-4-6-16(32)7-5-15/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3/b9-3+/t22-,25-,27+,28-,31+/m1/s1	RKHQLCNACMCZQU-GWPISODLSA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O
NPC124764	ZZTYPLSBNNGEIS-BXULORFCSA-N	n.a.	n.a.	9956482	472.36	-4.481	4.593	5.18	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22-,23?,26+,27-,28-,29-,30+/m1/s1	ZZTYPLSBNNGEIS-BXULORFCSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)C2[C@]1(C)O)C(=O)O
NPC124780	(2S)-5,7-Dimethoxy-8-(2S-Hydroxy-3-Methyl-3-Butenyl)-Flavanone	(2S)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL509185	11046839	368.16	-4.573	3.219	3.429	5.0	1.0	64.99	6.0	3.0	InChI=1S/C22H24O5/c1-13(2)16(23)10-15-19(25-3)12-20(26-4)21-17(24)11-18(27-22(15)21)14-8-6-5-7-9-14/h5-9,12,16,18,23H,1,10-11H2,2-4H3/t16-,18-/m0/s1	RKAXZSIBGORDGB-WMZOPIPTSA-N	C=C(C)[C@H](Cc1c(cc(c2C(=O)C[C@@H](c3ccccc3)Oc12)OC)OC)O
NPC124784	Artocarpetin	2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one	CHEMBL460552	12308618	300.06	-3.614	2.802	3.501	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-7,17-19H,1H3	VOCATNAJXJSCLN-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1O)O
NPC124799	OPVAJFQBSDUNQA-UHFFFAOYSA-N	n.a.	n.a.	12073	516.35	-4.475	3.042	3.566	6.0	3.0	104.06	3.0	5.0	InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)	OPVAJFQBSDUNQA-UHFFFAOYSA-N	Cc1ccc(cc1C)C(=O)O
NPC124800	CXBGSWYZVZJURE-IOHJPFMUSA-N	n.a.	n.a.	5320534	458.12	-5.196	3.11	2.857	10.0	0.0	100.14	6.0	6.0	InChI=1S/C23H22O10/c1-12(24)33-23-9-27-21(14-6-19-20(31-11-30-19)7-17(14)25-2)15(23)8-26-22(23)32-13-3-4-16-18(5-13)29-10-28-16/h3-7,15,21-22H,8-11H2,1-2H3/t15?,21?,22-,23?/m1/s1	CXBGSWYZVZJURE-IOHJPFMUSA-N	CC(=O)OC12COC(c3cc4c(cc3OC)OCO4)C1CO[C@@H]2Oc1ccc2c(c1)OCO2
NPC124802	Levallorphan	n.a.	CHEMBL1254682	5359371	283.19	-3.669	3.19	3.775	2.0	1.0	23.47	2.0	4.0	InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1	OZYUPQUCAUTOBP-QXAKKESOSA-N	C=CCN1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2
NPC124822	MXUPLQRDHTZMSF-LJQANCHMSA-N	n.a.	n.a.	n.a.	278.15	-3.03	3.349	3.281	4.0	1.0	55.76	6.0	1.0	InChI=1S/C22H26O4/c1-12(2)14-10-15-16(21(26-6)20(14)25-5)9-13-7-8-19(24)22(3,4)17(13)11-18(15)23/h7-12,19,24H,1-6H3/t19-/m1/s1	MXUPLQRDHTZMSF-LJQANCHMSA-N	CC(C)c1cc2c(cc3C=C[C@H](C(C)(C)c3cc2=O)O)c(c1OC)OC
NPC124828	Jenisseensoside C/D	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-[(2S,3R,4S,5R,6R)-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid	CHEMBL509232	44576216	1276.59	-3.532	1.533	2.642	26.0	12.0	403.34	17.0	10.0	InChI=1S/C64H92O26/c1-28-40(69)42(71)46(75)54(82-28)89-52-48(77)49(86-39(68)17-12-30-10-13-31(81-9)14-11-30)29(2)83-56(52)90-58(80)64-23-22-59(3,4)24-33(64)32-15-16-36-60(5)20-19-38(61(6,27-66)35(60)18-21-62(36,7)63(32,8)25-37(64)67)85-57-51(45(74)44(73)50(87-57)53(78)79)88-55-47(76)43(72)41(70)34(26-65)84-55/h10-15,17,27-29,33-38,40-52,54-57,65,67,69-77H,16,18-26H2,1-9H3,(H,78,79)/b17-12+/t28-,29+,33-,34+,35+,36+,37+,38-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,54-,55-,56-,57+,60-,61-,62+,63+,64+/m0/s1	OZOKLZWUTXESGO-BBHDCDGUSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OC(=O)/C=C/c2ccc(cc2)OC)O)C)C)[C@@H]([C@H]([C@H]1O)O)O
NPC124830	YRCWQPVGYLYSOX-SECBINFHSA-N	n.a.	n.a.	667452	1312.58	-2.814	1.168	1.813	29.0	11.0	420.03	20.0	10.0	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1	YRCWQPVGYLYSOX-SECBINFHSA-N	CNC[C@H](c1ccc(cc1)O)O
NPC124834	UQYNGSPDPASNLN-BLAIOOKWSA-N	n.a.	n.a.	134279	1122.55	-2.773	0.41	0.018	25.0	14.0	392.59	17.0	9.0	InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14-,17-,18+,19-,20-/m1/s1	UQYNGSPDPASNLN-BLAIOOKWSA-N	Cc1cc2C[C@@H](C)C(=O)c2c(C)c1CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC124837	BEDSGEULUAVXQH-UEMFYZCUSA-N	n.a.	n.a.	6450024	560.15	-3.069	1.304	2.068	13.0	6.0	209.51	11.0	3.0	InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18-,21-,25-,27-/m0/s1	BEDSGEULUAVXQH-UEMFYZCUSA-N	COc1cc(/C=C/C(=O)O[C@H]2[C@H](C[C@](C[C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)(C(=O)O)O)O)cc(c1O)OC
NPC124841	ZCKYIMVVSFEAIM-UHFFFAOYSA-N	n.a.	n.a.	5317244	487.4	-7.133	5.003	10.457	4.0	1.0	55.4	25.0	1.0	InChI=1S/C31H53NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30(33)32-29-26-24-23-25-28(29)31(34)35-4-2/h23-26H,3-22,27H2,1-2H3,(H,32,33)	ZCKYIMVVSFEAIM-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCC(=Nc1ccccc1C(=O)OCC)O
NPC124853	BYGRZBWUKYXRHL-UHFFFAOYSA-N	n.a.	n.a.	156993	330.07	-3.665	2.329	3.311	7.0	3.0	109.36	3.0	3.0	InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3	BYGRZBWUKYXRHL-UHFFFAOYSA-N	COc1c(c2c(=O)cc(c3ccccc3O)oc2c(c1OC)O)O
NPC124862	ACTRLDZRLKIJEH-FXOMATFNSA-N	n.a.	n.a.	6437618	284.18	-5.382	4.179	4.812	2.0	0.0	26.3	4.0	3.0	InChI=1S/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/b10-9+/t15-,16+,19+/m0/s1	ACTRLDZRLKIJEH-FXOMATFNSA-N	CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)/C=C/c1ccccc1
NPC124863	YDCNFZXDPQSPKG-LNSITVRQSA-N	n.a.	n.a.	134715066	236.18	-3.212	2.117	3.181	2.0	0.0	34.14	4.0	1.0	InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13,15,17H,5,7,9H2,1-4H3/t11-,13+,15-/m0/s1	YDCNFZXDPQSPKG-LNSITVRQSA-N	CC(=CCC[C@H](C)[C@H]1CC(=O)C(=C[C@@H]1O)C)C
NPC124864	IUYKIVNLDUNOSW-NSCUHMNNSA-N	n.a.	n.a.	12362491	164.08	-1.256	1.804	1.799	2.0	1.0	29.46	3.0	1.0	InChI=1S/C10H12O2/c1-12-8-2-3-9-4-6-10(11)7-5-9/h2-7,11H,8H2,1H3/b3-2+	IUYKIVNLDUNOSW-NSCUHMNNSA-N	COC/C=C/c1ccc(cc1)O
NPC124872	ZWUWJJHLJNLVDD-UHFFFAOYSA-N	n.a.	n.a.	578221	374.1	-4.351	2.414	2.899	8.0	2.0	107.59	5.0	3.0	InChI=1S/C10H16O/c1-9(5-11)6-3-7-8(4-6)10(7,9)2/h6-8,11H,3-5H2,1-2H3	ZWUWJJHLJNLVDD-UHFFFAOYSA-N	CC1(CO)C2CC3C(C2)C13C
NPC124875	ZOTIODGSKVLBQV-NUNLBYKESA-N	n.a.	n.a.	10323214	488.15	-4.084	2.011	3.389	8.0	3.0	130.36	5.0	5.0	InChI=1S/C28H24O8/c29-17-11-12-22(32)36-28(17)27(34)23(16-9-5-2-6-10-16)25-19(31)14-21-24(26(25)33)18(30)13-20(35-21)15-7-3-1-4-8-15/h1-12,14,17,20,23,27-29,31,33-34H,13H2/t17-,20-,23-,27+,28+/m0/s1	ZOTIODGSKVLBQV-NUNLBYKESA-N	c1ccc(cc1)[C@@H]1CC(=O)c2c(cc(c([C@H](c3ccccc3)[C@H]([C@H]3[C@H](C=CC(=O)O3)O)O)c2O)O)O1
NPC124876	FSRZGYRCMPZNJF-UHFFFAOYSA-N	n.a.	n.a.	518814	524.33	-2.857	0.262	1.23	8.0	7.0	158.68	6.0	4.0	InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3	FSRZGYRCMPZNJF-UHFFFAOYSA-N	CC(C)C1CCC(C)C23CCC(=C)C2C13
NPC124877	RMDHRYWEFJLSJF-AVJAUVGNSA-N	n.a.	n.a.	6442696	238.08	-2.26	0.507	0.512	5.0	2.0	79.9	1.0	2.0	InChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10-11,13-14H,1-2H3/b4-3+/t6-,10-,11-/m0/s1	RMDHRYWEFJLSJF-AVJAUVGNSA-N	C/C=C/c1cc2c([C@@H]([C@H]([C@H](C)O2)O)O)c(=O)o1
NPC124882	YXWWHNCQZBVZPV-UHFFFAOYSA-N	n.a.	n.a.	11340	134.07	-1.902	2.013	2.123	1.0	0.0	17.07	1.0	1.0	InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3	YXWWHNCQZBVZPV-UHFFFAOYSA-N	Cc1ccccc1C(=O)C
NPC124885	QMAYBMKBYCGXDH-SOUVJXGZSA-N	n.a.	n.a.	12306052	204.19	-5.634	5.057	6.149	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1	QMAYBMKBYCGXDH-SOUVJXGZSA-N	CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(=C[C@H]12)C
NPC124893	ARYTXMNEANMLMU-ATEDBJNTSA-N	n.a.	n.a.	119394	402.39	-6.88	7.154	8.333	1.0	1.0	20.23	5.0	4.0	InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1	ARYTXMNEANMLMU-ATEDBJNTSA-N	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC124897	OSZZBMLGHKRVIR-RNYZBBNUSA-N	n.a.	n.a.	11057050	344.13	-3.488	1.935	1.619	6.0	4.0	99.38	5.0	3.0	InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m1/s1	OSZZBMLGHKRVIR-RNYZBBNUSA-N	COc1cc(ccc1O)[C@H]1[C@H](CO)c2cc(/C=C/CO)cc(c2O1)O
NPC1249	1,8-Dimethoxy-3-Methyl-Anthraquinone	1,8-dimethoxy-3-methylanthracene-9,10-dione	CHEMBL289530	189763	282.09	-5.712	3.045	3.387	4.0	0.0	52.6	2.0	3.0	InChI=1S/C17H14O4/c1-9-7-11-15(13(8-9)21-3)17(19)14-10(16(11)18)5-4-6-12(14)20-2/h4-8H,1-3H3	LODCICIWBUFMMY-UHFFFAOYSA-N	COc1cc(C)cc2c1C(=O)c1c(C2=O)cccc1OC
NPC12491	GTAFWCGUENLFRZ-HUKYAWAZSA-N	n.a.	n.a.	71593549	590.25	-3.971	3.337	4.191	9.0	3.0	127.21	6.0	8.0	InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(39-28(36)21-11-7-5-8-12-21)32(23,38)29(37)31(17-35)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26+,27-,29+,30+,31-,32+,33-,34?/m0/s1	GTAFWCGUENLFRZ-HUKYAWAZSA-N	C=C(C)[C@]12C[C@@H](C)[C@]34[C@@H]5C[C@H](C)[C@@H]([C@]5([C@@H]([C@]5(CO)[C@H]([C@H]3[C@H]1OC(c1ccccc1)(O2)O4)O5)O)O)OC(=O)c1ccccc1
NPC124916	(E)-3-(4-Acetoxy-3-Methoxy-Phenyl)-Acrylic Acid	(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid	CHEMBL33539	5354677	236.07	-3.218	1.044	1.412	5.0	1.0	72.83	5.0	1.0	InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+	IHKNVZISLLDMOR-GQCTYLIASA-N	CC(=O)Oc1ccc(/C=C/C(=O)O)cc1OC
NPC124948	YJTPAUDBSKEZCC-YBBRQPSQSA-N	n.a.	n.a.	23427016	422.01	-4.863	3.278	4.615	3.0	0.0	35.53	6.0	1.0	InChI=1S/C17H21BrCl2O3/c1-4-6-7-14(20)17(22-11(3)21)16-9-8-12(19)10-13(18)15(5-2)23-16/h1,6-8,13-17H,5,9-10H2,2-3H3/b7-6-,12-8+/t13-,14-,15+,16+,17+/m0/s1	YJTPAUDBSKEZCC-YBBRQPSQSA-N	C#C/C=C\[C@@H]([C@H]([C@H]1CC=C(C[C@@H]([C@@H](CC)O1)Br)Cl)OC(=O)C)Cl
NPC124956	SOGWLSYPOCAMCB-VJUVLCEFSA-N	n.a.	n.a.	n.a.	606.49	-3.87	4.913	8.9	6.0	4.0	103.29	27.0	2.0	InChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33+,34+,35+,36+/m0/s1	SOGWLSYPOCAMCB-VJUVLCEFSA-N	CCCCC/C=C\CC[C@H]([C@@H](CCCC[C@H]([C@H]1CC[C@H](CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1)O)O)O
NPC124963	Ethyl Alpha-D-Glucoside	(2S,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL2059297	9815668	208.09	0.055	-1.64	-1.432	6.0	4.0	99.38	3.0	1.0	InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1	WYUFTYLVLQZQNH-CBQIKETKSA-N	CCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC124969	MERMDWYLTGRJPN-UHFFFAOYSA-N	n.a.	n.a.	517803	148.09	-3.226	2.95	3.054	1.0	0.0	9.23	2.0	1.0	InChI=1S/C10H12O/c1-8(2)9-6-4-5-7-10(9)11-3/h4-7H,1H2,2-3H3	MERMDWYLTGRJPN-UHFFFAOYSA-N	C=C(C)c1ccccc1OC
NPC12498	QWCKQJZIFLGMSD-SRQSVDBESA-N	n.a.	n.a.	11966099	106.08	-1.15	-0.131	-1.985	3.0	3.0	63.32	3.0	0.0	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/i1D3	QWCKQJZIFLGMSD-SRQSVDBESA-N	C(C[C@@H](C(=O)O)N)([2H])([2H])[2H]
NPC12499	OVXLNQAYPUEDSI-ZAWREGRRSA-N	n.a.	n.a.	92854548	343.25	-4.037	2.947	2.554	3.0	2.0	43.7	1.0	7.0	InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/p+1/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1	OVXLNQAYPUEDSI-ZAWREGRRSA-N	CC[NH+]1C[C@]2(C)CCC[C@]34[C@@H]2C[C@@H]([C@@H]14)[C@@]12CC[C@H](C(=C)[C@H]2O)[C@@H]([C@@H]31)O
NPC12501	UGOZEFNSEBBVGY-JWFIUXRNSA-N	n.a.	n.a.	101621993	392.31	-6.541	5.08	6.258	1.0	0.0	17.07	5.0	4.0	InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,17-18,20,24,26H,3,7-8,11-16H2,1-2,4-6H3/t20-,24-,26+,27+,28-/m1/s1	UGOZEFNSEBBVGY-JWFIUXRNSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
NPC125017	WMOPMQRJLLIEJV-DOMZBBRYSA-N	n.a.	n.a.	6430754	222.2	-2.476	3.462	4.105	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1	WMOPMQRJLLIEJV-DOMZBBRYSA-N	CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O
NPC125029	ZEQWNCCUXZWGMJ-OBENPHAASA-N	n.a.	n.a.	11827149	496.27	-3.991	0.643	-0.466	9.0	6.0	156.91	4.0	5.0	InChI=1S/C26H40O9/c1-12-9-26-7-4-16-24(2,17(26)8-14(28)13(12)10-26)6-5-18(29)25(16,3)23(33)35-22-21(32)20(31)19(30)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25+,26-/m1/s1	ZEQWNCCUXZWGMJ-OBENPHAASA-N	C=C1C[C@]23CC[C@H]4[C@@](C)(CC[C@H]([C@@]4(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)[C@@H]3C[C@H]([C@@H]1C2)O
NPC125031	TYENNYKSWLABCA-ACFCAKGTSA-N	n.a.	n.a.	n.a.	910.67	-5.08	5.454	10.076	7.0	1.0	102.43	29.0	3.0	InChI=1S/C59H90O7/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-54(62)65-51-41-56(9,10)59(58(12,43-51)66-59)44-52(61)48(5)36-30-35-46(3)32-28-27-31-45(2)33-29-34-47(4)38-39-53-55(7,8)40-50(64-49(6)60)42-57(53,11)63/h27-36,38,50-51,63H,13-26,37,40-44H2,1-12H3/b28-27+,33-29+,35-30+,45-31+,46-32+,47-34+,48-36+/t39-,50-,51-,57+,58+,59-/m0/s1	TYENNYKSWLABCA-ACFCAKGTSA-N	CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)[C@@]2(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(=O)C)/C)/C)[C@@](C)(C1)O2
NPC125033	XCYFSKKZKGHHRG-BZCIOZDJSA-N	n.a.	CHEMBL1927847	10652058	670.3	-4.635	2.968	4.341	12.0	1.0	168.8	13.0	5.0	InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1	XCYFSKKZKGHHRG-BZCIOZDJSA-N	CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H]([C@]1(COC(=O)C)[C@@H](C[C@H]3[C@@H]([C@H]1[C@@](C)(C2=O)OC(=O)C)C3(C)C)OC(=O)C)OC(=O)c1ccccc1)O
NPC125034	PSZBPDGPFVFTSW-VOTSOKGWSA-N	n.a.	n.a.	5352486	136.13	-3.688	3.483	3.365	0.0	0.0	0.0	3.0	0.0	InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3/b7-6+	PSZBPDGPFVFTSW-VOTSOKGWSA-N	C=C(C)/C=C/C(C)C(=C)C
NPC125036	BZNWOOPEAHPLQV-HITXLQCSSA-N	n.a.	n.a.	n.a.	1190.61	-3.524	1.478	2.017	25.0	14.0	392.59	13.0	10.0	InChI=1S/C58H94O25/c1-24-34(62)39(67)42(70)47(77-24)81-45-36(64)28(60)20-74-50(45)76-22-30-38(66)41(69)44(72)49(79-30)83-52(73)58-17-15-53(3,4)19-27(58)26-9-10-32-54(5)13-12-33(55(6,23-59)31(54)11-14-57(32,8)56(26,7)16-18-58)80-51-46(37(65)29(61)21-75-51)82-48-43(71)40(68)35(63)25(2)78-48/h9,24-25,27-51,59-72H,10-23H2,1-8H3/t24-,25-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54-,55-,56+,57+,58-/m0/s1	BZNWOOPEAHPLQV-HITXLQCSSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)O)O)O)O)O
NPC125039	Silibinin	3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one	CHEMBL1401508	5213	482.12	-4.792	2.524	2.015	10.0	5.0	155.14	4.0	5.0	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3	SEBFKMXJBCUCAI-UHFFFAOYSA-N	OCC1Oc2ccc(cc2OC1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)C1O)O
NPC125041	YFVZKLQNMNKWSB-VFNWGFHPSA-N	n.a.	n.a.	443025	165.08	-1.577	0.497	0.478	3.0	2.0	49.33	3.0	1.0	InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21+/m1/s1	YFVZKLQNMNKWSB-VFNWGFHPSA-N	COc1ccc(C[C@@H]2COC(=O)[C@@]2(Cc2ccc(c(c2)OC)O)O)cc1OC
NPC125044	NEEBXCYCZYWRJT-KPCHNIOPSA-N	n.a.	n.a.	10893376	346.25	-4.596	4.313	5.068	3.0	1.0	46.53	5.0	2.0	InChI=1S/C22H34O3/c1-8-14(2)9-11-17-15(3)10-12-19-21(5,6)20(24)18(25-16(4)23)13-22(17,19)7/h8-9,17-20,24H,1,3,10-13H2,2,4-7H3/b14-9-/t17-,18+,19-,20-,22+/m1/s1	NEEBXCYCZYWRJT-KPCHNIOPSA-N	C=C/C(=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H]([C@H](C[C@@]12C)OC(=O)C)O)/C
NPC125053	ASAWUXMEXFAFMU-DBDULZNHSA-N	n.a.	CHEMBL1976475	161314	362.1	-3.696	1.413	1.749	8.0	0.0	103.96	8.0	4.0	InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3/t12-,13-,14-,15+,16-,18+/m1/s1	ASAWUXMEXFAFMU-DBDULZNHSA-N	CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2O[C@H]2[C@@H]2[C@@]1(COC(=O)c1ccccc1)O2
NPC125062	Isorhamnetin	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one	CHEMBL379064	5281654	316.06	-3.748	2.262	2.541	7.0	4.0	120.36	2.0	3.0	InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O
NPC125066	VGVDLJNNDOFWKT-UHFFFAOYSA-N	n.a.	n.a.	250398	332.07	-1.192	-0.094	-1.532	10.0	7.0	177.14	4.0	2.0	InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2	VGVDLJNNDOFWKT-UHFFFAOYSA-N	c1c(cc(c(c1O)O)O)C(=O)OCC1C(C(C(C(O)O1)O)O)O
NPC125072	KAVBYCJSGNMGIX-AGTRHXBTSA-N	n.a.	n.a.	n.a.	320.2	-3.403	2.316	2.803	4.0	0.0	52.6	10.0	0.0	InChI=1S/C50H72O21/c1-19-17-62-50(44(60)39(19)69-45-38(59)37(58)35(56)21(3)63-45)20(2)34-32(71-50)16-30-28-11-10-26-14-27(54)15-33(49(26,9)29(28)12-13-48(30,34)8)68-46-41(36(57)31(55)18-61-46)70-47-43(67-25(7)53)42(66-24(6)52)40(22(4)64-47)65-23(5)51/h10,20-22,27-34,36-47,54-55,57-60H,1,11-18H2,2-9H3/t20-,21+,22-,27-,28+,29-,30-,31-,32-,33+,34-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-/m0/s1	KAVBYCJSGNMGIX-AGTRHXBTSA-N	C=C1CO[C@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)OC(=O)C)OC(=O)C)OC(=O)C)O)O2)[C@H]([C@H]1O[C@H]1[C@@H]([C@H](C(=O)[C@@H](C)O1)O)O)O
NPC125076	Thiamine Chloride	2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride	CHEMBL1588	23423984;6042	265.11	-1.172	-0.044	-1.681	5.0	3.0	76.64	4.0	2.0	InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1	MYVIATVLJGTBFV-UHFFFAOYSA-M	Cc1c(CCO)sc[n+]1Cc1cnc(C)[nH]c1=N.[Cl-]
NPC12508	VBYGVAYPZKNUEG-URUADFBUSA-N	n.a.	n.a.	101239336	452.33	-5.757	4.418	5.756	3.0	0.0	43.37	2.0	6.0	InChI=1S/C30H44O3/c1-18-7-8-21(33-25(18)32)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(31)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-23H,8-17H2,1-6H3/t19-,20?,21+,22-,23-,27+,28-,29+,30-/m0/s1	VBYGVAYPZKNUEG-URUADFBUSA-N	CC1=CC[C@H]([C@@H](C)C2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@]65C[C@@]46CC[C@]23C)OC1=O
NPC125085	AZOCECCLWFDTAP-IUCAKERBSA-N	n.a.	n.a.	443183	152.12	-1.991	1.633	2.275	1.0	0.0	17.07	1.0	1.0	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1	AZOCECCLWFDTAP-IUCAKERBSA-N	C=C(C)[C@H]1CC[C@H](C)C(=O)C1
NPC125087	HJVIUZHNRJYUTG-UHFFFAOYSA-N	n.a.	n.a.	179485	224.09	-3.193	2.903	2.985	3.0	1.0	37.91	2.0	3.0	InChI=1S/C14H12N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h3-8,16H,1H2,2H3/p+1	HJVIUZHNRJYUTG-UHFFFAOYSA-N	C=Cc1c2c(c3ccccc3[nH]2)c(c[nH+]1)OC
NPC125088	OWDQPILTDJLGCN-VPZZIHKRSA-N	n.a.	n.a.	15976471	329.16	-2.552	1.188	1.114	5.0	1.0	59.0	2.0	4.0	InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13-,19+/m1/s1	OWDQPILTDJLGCN-VPZZIHKRSA-N	CN1CC[C@]23C=C(C(=O)C[C@@H]2[C@H]1Cc1ccc(c(c31)O)OC)OC
NPC12509	HMNKPIJMXBZMJF-VJMDVDLKSA-N	n.a.	n.a.	n.a.	462.19	-4.132	1.183	1.583	9.0	2.0	135.8	5.0	5.0	InChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14-,15+,17+,18+,19-,21+,22+,23+,24-/m1/s1	HMNKPIJMXBZMJF-VJMDVDLKSA-N	C[C@@]1(CC(=O)[C@@H]([C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](c3ccoc3)OC(=O)[C@@H]3[C@]21O3)O)[C@H](CC(=O)OC)O
NPC125090	VADUDTKCGJKNDY-UHFFFAOYSA-N	n.a.	n.a.	19543	98.07	-0.616	0.818	1.007	1.0	0.0	17.07	1.0	0.0	InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3	VADUDTKCGJKNDY-UHFFFAOYSA-N	C=C(C)CC(=O)C
NPC125105	UFFRBCKYXMEITK-ZANRTBCKSA-N	n.a.	n.a.	n.a.	996.23	-4.414	1.207	2.171	22.0	16.0	379.06	6.0	11.0	InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21-,22-,23+,24-,26+/m1/s1	UFFRBCKYXMEITK-ZANRTBCKSA-N	COc1cc(ccc1O)C[C@H](CO)c1cc(/C=C/CO)cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC125106	OVQQPOHQLNLSCP-HHATXKITSA-N	n.a.	CHEMBL499498	25016918	620.26	-4.48	2.935	4.322	10.0	1.0	134.66	11.0	5.0	InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17+/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1	OVQQPOHQLNLSCP-HHATXKITSA-N	CC(=O)O[C@H]1CC[C@@](C)([C@@]23[C@@H]([C@@H]([C@@H]([C@@H]([C@]12C)OC(=O)c1ccccc1)OC(=O)/C=C/c1ccccc1)C(C)(C)O3)OC(=O)C)O
NPC125108	HPJGZAXOFFZALE-VZUCSPMQSA-N	n.a.	n.a.	18778791	296.07	-4.725	3.247	2.977	5.0	1.0	64.99	1.0	4.0	InChI=1S/C17H12O5/c18-12-2-3-13-15(7-12)20-8-11(17(13)19)5-10-1-4-14-16(6-10)22-9-21-14/h1-7,18H,8-9H2/b11-5+	HPJGZAXOFFZALE-VZUCSPMQSA-N	c1cc2c(cc1/C=C/1\COc3cc(ccc3C1=O)O)OCO2
NPC125131	BBZCPUCZKLTAJQ-LURJTMIESA-N	n.a.	n.a.	640571	147.07	-2.139	2.211	2.318	2.0	2.0	36.02	0.0	2.0	InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/t6-/m0/s1	BBZCPUCZKLTAJQ-LURJTMIESA-N	C[C@H]1c2ccccc2N=C1O
NPC125136	TXPZOUVETLGUPE-WKYFHWKMSA-N	n.a.	n.a.	n.a.	634.08	-3.266	-0.231	0.004	18.0	13.0	328.73	6.0	6.0	InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17+,21+,23-,24+/m0/s1	TXPZOUVETLGUPE-WKYFHWKMSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@@H](CO)[C@H]([C@H]1[C@H]2[C@@H](c3c(c(-c4c(cc(c(c4O)O)O)C(=O)O1)c(c(c3O)O)O)C(=O)O2)O)O
NPC125139	MDVUKNMSVMUESC-WOVGKCMYSA-N	n.a.	n.a.	n.a.	618.36	-4.65	3.459	4.261	12.0	4.0	170.44	8.0	3.0	InChI=1S/C31H54O12/c1-6-14-21-15-12-10-8-7-9-11-13-16-22(33)41-28-27(43-30-25(36)24(35)23(34)19(4)38-30)26(20(5)39-31(28)40-21)42-29(37)17(2)18(3)32/h17-21,23-28,30-32,34-36H,6-16H2,1-5H3/t17-,18+,19+,20+,21+,23+,24-,25-,26+,27-,28-,30+,31+/m1/s1	MDVUKNMSVMUESC-WOVGKCMYSA-N	CCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@H](C)O[C@H]2O1)OC(=O)[C@H](C)[C@H](C)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC12514	7-Epi-Australine	(1R,2R,3R,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol	CHEMBL469429	72360	189.1	-0.309	-1.639	-1.622	5.0	4.0	84.16	1.0	2.0	InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m1/s1	AIQMLBKBQCVDEY-FMDGEEDCSA-N	C1CN2[C@H](CO)[C@H]([C@@H]([C@H]2[C@@H]1O)O)O
NPC125144	Syn-Benzaldoxime	(NZ)-N-benzylidenehydroxylamine	CHEMBL265435	5324470	121.05	-1.784	1.157	1.735	2.0	1.0	32.59	1.0	1.0	InChI=1S/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H/b8-6-	VTWKXBJHBHYJBI-VURMDHGXSA-N	c1ccc(cc1)/C=N\O
NPC125153	(1S,3R)-3-(4-Methoxybenzoyl)-1,2,2-Trimethylcyclopentane-1-Carboxylic Acid	(1S,3R)-3-(4-methoxybenzoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid	CHEMBL1553259	196225	290.15	-4.12	3.006	3.387	4.0	1.0	63.6	4.0	2.0	InChI=1S/C17H22O4/c1-16(2)13(9-10-17(16,3)15(19)20)14(18)11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,19,20)/t13-,17+/m0/s1	JZMUCLZEZUFWDA-SUMWQHHRSA-N	COc1ccc(cc1)C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)O
NPC125159	DUGJJSWZRHBJJK-IFSNGKJOSA-N	n.a.	n.a.	72551426	544.19	-4.271	-0.243	1.479	11.0	3.0	165.89	0.0	8.0	InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1	DUGJJSWZRHBJJK-IFSNGKJOSA-N	C[C@@]12C[C@@H]3[C@@]4(C)[C@@]56[C@H]2C(=O)[C@]([C@@H]2C[C@H]([C@]7(CC=CC(=O)[C@]7(C)[C@H]2CC[C@]5(C(=O)O4)O)O)O)(OC[C@H]1C(=O)O3)O6
NPC125164	Lappaceolide B	(3R,3aS,6aR)-6a-(hydroxymethyl)spiro[3a,6-dihydro-2H-furo[3,2-b]furan-3,4'-oxolane]-2',5-dione	CHEMBL445862	11572139	228.06	-2.509	-0.333	-0.261	6.0	1.0	82.06	1.0	3.0	InChI=1S/C10H12O6/c11-3-10-2-7(13)16-8(10)9(5-15-10)1-6(12)14-4-9/h8,11H,1-5H2/t8-,9-,10+/m0/s1	TVSNWZPMYISSOD-LPEHRKFASA-N	C1C(=O)OC[C@@]21CO[C@]1(CC(=O)O[C@@H]21)CO
NPC125168	SZDQMJNXOGFLAJ-UHFFFAOYSA-N	n.a.	n.a.	331548	355.14	-3.701	2.795	3.978	6.0	3.0	91.92	3.0	3.0	InChI=1S/C15H12O5/c1-8-10(7-19-15(8)17)13-11(18-2)5-3-9-4-6-12(16)20-14(9)13/h3-6H,7H2,1-2H3	SZDQMJNXOGFLAJ-UHFFFAOYSA-N	CC1=C(COC1=O)c1c(ccc2ccc(=O)oc12)OC
NPC125169	WCEIQUQVIOGRBF-DUSHTSICSA-N	n.a.	n.a.	16217633	204.19	-5.805	4.355	5.015	0.0	0.0	0.0	0.0	5.0	InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9?,10?,11?,12?,14-,15-/m0/s1	WCEIQUQVIOGRBF-DUSHTSICSA-N	CC1(C)CCC[C@@]2(C)C3CC4C(C13)[C@@]24C
NPC125174	TVRDYVMRUJAIJL-UHFFFAOYSA-N	n.a.	n.a.	44258686	334.25	-4.482	3.627	3.658	3.0	1.0	46.53	6.0	2.0	InChI=1S/C26H26O6/c1-14(2)6-8-17-22-16(10-11-26(3,4)32-22)12-18-21(29)25(30-5)23(31-24(17)18)15-7-9-19(27)20(28)13-15/h6-7,9-13,27-28H,8H2,1-5H3	TVRDYVMRUJAIJL-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)cc2c(=O)c(c(c3ccc(c(c3)O)O)oc12)OC)C
NPC125175	DESCMBTYIJAXJU-OPFYKBPPSA-N	n.a.	n.a.	11972310	506.14	-3.526	0.964	1.603	12.0	5.0	177.51	7.0	4.0	InChI=1S/C24H26O12/c1-31-14-6-10(4-5-12(14)35-24-22(30)21(29)19(27)17(9-25)36-24)13-7-11(26)18-15(34-13)8-16(32-2)23(33-3)20(18)28/h4-8,17,19,21-22,24-25,27-30H,9H2,1-3H3/t17-,19-,21+,22-,24-/m0/s1	DESCMBTYIJAXJU-OPFYKBPPSA-N	COc1cc(ccc1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)c1cc(=O)c2c(cc(c(c2O)OC)OC)o1
NPC125182	(5S,6S,7R,8R,9R,10S)-7Beta-Acetoxy-15,16-Epoxylabda-13(16),14-Diene-6Beta,9Alpha-Diol	[(1S,2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate	CHEMBL3234607	90670468	378.24	-4.535	3.757	3.656	5.0	2.0	79.9	5.0	3.0	InChI=1S/C22H34O5/c1-14-18(27-15(2)23)17(24)19-20(3,4)9-6-10-21(19,5)22(14,25)11-7-16-8-12-26-13-16/h8,12-14,17-19,24-25H,6-7,9-11H2,1-5H3/t14-,17-,18-,19+,21+,22-/m1/s1	OHKZHNNMXGIQQN-PHCOHBDUSA-N	CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CCC[C@@]2([C@@]([C@@H]1C)(O)CCc1cocc1)C
NPC125191	FMMOOAYVCKXGMF-MVKOLZDDSA-N	n.a.	n.a.	5365672	308.27	-6.071	4.927	6.678	2.0	0.0	26.3	16.0	0.0	InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+	FMMOOAYVCKXGMF-MVKOLZDDSA-N	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC
NPC1252	MTZXUCKPMYWPMM-PGZFGGCVSA-N	n.a.	n.a.	15894665	458.38	-5.155	4.455	5.739	3.0	3.0	60.69	5.0	4.0	InChI=1S/C30H50O3/c1-19(2)16-21(32)17-20(3)22-10-14-30(7)24-8-9-25-27(4,23(24)11-15-29(22,30)6)13-12-26(33)28(25,5)18-31/h8,16,20-23,25-26,31-33H,9-15,17-18H2,1-7H3/t20-,21-,22-,23-,25+,26+,27+,28+,29-,30+/m0/s1	MTZXUCKPMYWPMM-PGZFGGCVSA-N	CC(=C[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CC[C@H]([C@]4(C)CO)O)[C@H]3CC[C@@]12C)O)C
NPC125226	Dehydroabietinal	(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde	CHEMBL1080038	11694869	284.21	-6.225	4.286	5.056	1.0	0.0	17.07	2.0	3.0	InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1	YCLCHPWRGSDZKL-SLFFLAALSA-N	O=C[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
NPC125244	VQFMHXZXFACJNN-UHZSHAGYSA-N	n.a.	n.a.	24882586	958.55	-3.667	2.909	3.703	18.0	10.0	283.98	13.0	8.0	InChI=1S/C49H82O18/c1-21(11-12-29(52)45(7,8)67-41-37(58)34(55)25(51)19-61-41)31-27(64-24(4)50)18-47(10)28-17-26(65-42-38(59)35(56)32(53)22(2)62-42)40-44(5,6)30(66-43-39(60)36(57)33(54)23(3)63-43)13-14-49(40)20-48(28,49)16-15-46(31,47)9/h21-23,25-43,51-60H,11-20H2,1-10H3/t21-,22+,23+,25-,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46-,47+,48+,49-/m1/s1	VQFMHXZXFACJNN-UHZSHAGYSA-N	C[C@H](CC[C@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)[C@H]1[C@H](C[C@@]2(C)[C@@H]3C[C@@H]([C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)OC(=O)C
NPC125252	6-Methylsalicylic Acid	2-hydroxy-6-methylbenzoic acid	CHEMBL510026	11279	152.05	-2.192	1.156	2.255	3.0	2.0	57.53	1.0	1.0	InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)	HCJMNOSIAGSZBM-UHFFFAOYSA-N	Cc1cccc(c1C(=O)O)O
NPC125257	JBQLRZGPTDOWQA-UHFFFAOYSA-N	n.a.	n.a.	4063835	392.2	-4.502	4.257	6.198	4.0	2.0	66.76	5.0	3.0	InChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3	JBQLRZGPTDOWQA-UHFFFAOYSA-N	CC(=CCc1cc(cc(CC=C(C)C)c1O)C1CC(=O)c2ccc(cc2O1)O)C
NPC125266	LTMKWDWWHXRNMO-UHFFFAOYSA-N	n.a.	n.a.	595133	204.19	-5.068	4.186	4.599	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h12H,1,5-10H2,2-4H3	LTMKWDWWHXRNMO-UHFFFAOYSA-N	C=C1CCCC2(C)CCC3C(C)(C)CC123
NPC125269	7-Methoxy-3-(4-Methoxybenzylidene)Chroman-4-One	(3E)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one	CHEMBL250405	6507117	296.1	-5.609	3.452	3.504	4.0	0.0	44.76	3.0	3.0	InChI=1S/C18H16O4/c1-20-14-5-3-12(4-6-14)9-13-11-22-17-10-15(21-2)7-8-16(17)18(13)19/h3-10H,11H2,1-2H3/b13-9+	JSIHERQFDBWWJU-UKTHLTGXSA-N	COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)OC
NPC125275	FFDULTAFAQRACT-MDXYHMFDSA-N	n.a.	n.a.	24720994	742.27	-3.1	0.033	-0.201	18.0	8.0	254.14	12.0	6.0	InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21+,22-,23+,24-,25-,26+,27+,28-,29-,30+,33-,34+	FFDULTAFAQRACT-MDXYHMFDSA-N	COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)[C@H]1[C@H]2CO[C@H](c3cc(c(c(c3)OC)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)OC)[C@@H]2CO1
NPC125283	MZFRAECTACNRKE-BGKDQWDQSA-N	n.a.	n.a.	n.a.	872.54	-4.933	5.66	11.447	10.0	2.0	133.28	27.0	7.0	InChI=1S/C53H76O10/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-42(54)59-36-49-46(60-49)43-47-52(37(3)4)45(58-35-40-30-26-25-27-31-40)39(6)53(43,41-34-38(5)44(55)51(41,57)48(49)56)63-50(61-47,62-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,39,41,43,45-48,56-57H,3,7-21,23,28,32,35-36H2,1-2,4-6H3/t39-,41-,43+,45-,46+,47-,48-,49+,50-,51-,52+,53+/m1/s1	MZFRAECTACNRKE-BGKDQWDQSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@]12[C@H]([C@H]3[C@@H]4[C@]5(C(=C)C)[C@@H]([C@@H](C)[C@@]3([C@@H]3C=C(C)C(=O)[C@]3([C@@H]1O)O)O[C@](C=CC=CCCCCC)(O4)O5)OCc1ccccc1)O2
NPC125286	ZALRIXVWAYTYQJ-MUGBGTHKSA-N	n.a.	n.a.	12148008	478.17	-0.732	-1.537	-1.841	13.0	9.0	218.99	8.0	3.0	InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m1/s1	ZALRIXVWAYTYQJ-MUGBGTHKSA-N	C=C1[C@H]2C[C@H]3[C@@](C)(CCC[C@]3(C)O)C[C@H]2OC1=O
NPC12529	RLHPCSSGTQNSJN-QMPNBSENSA-N	n.a.	n.a.	54607887	250.16	-2.806	2.422	2.401	3.0	1.0	46.53	0.0	2.0	InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12+,13-,14-/m1/s1	RLHPCSSGTQNSJN-QMPNBSENSA-N	C/C/1=C\C[C@H](/C(=C/[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2)/C)O
NPC125300	2-(3,5-Dihydroxyphenyl)-1-Benzofuran-5,6-Diol	2-(3,5-dihydroxyphenyl)-1-benzofuran-5,6-diol	CHEMBL3422850	90703276	258.05	-3.37	2.833	3.158	5.0	4.0	94.06	1.0	3.0	InChI=1S/C14H10O5/c15-9-1-7(2-10(16)5-9)13-4-8-3-11(17)12(18)6-14(8)19-13/h1-6,15-18H	FDARKUSEVNCTHK-UHFFFAOYSA-N	Oc1cc(O)cc(c1)c1oc2c(c1)cc(c(c2)O)O
NPC125304	XSAFLFYGYGKUKQ-QGTQAJIUSA-N	n.a.	n.a.	11801844	608.17	-3.555	-0.179	-0.041	15.0	9.0	249.2	7.0	5.0	InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,22+,23+,24-,26+,27-,28+/m1/s1	XSAFLFYGYGKUKQ-QGTQAJIUSA-N	COc1cc(c2c(=O)cc(c3ccc(cc3)O)oc2c1[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC125306	Diphenylether	phenoxybenzene	CHEMBL38934	7583	170.07	-4.108	3.46	3.598	1.0	0.0	9.23	2.0	2.0	InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H	USIUVYZYUHIAEV-UHFFFAOYSA-N	c1ccc(cc1)Oc1ccccc1
NPC125325	TXPRZPDVUZCNLB-OPFKWUSQSA-N	n.a.	n.a.	10382498	338.17	-2.922	1.266	2.592	6.0	2.0	93.06	6.0	1.0	InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14+,15-,17-/m1/s1	TXPRZPDVUZCNLB-OPFKWUSQSA-N	C/C=C/C=C/C(=O)O[C@@H]1CC/C=C/[C@H]([C@H]([C@H](CCC)OC1=O)O)O
NPC125327	SBMSLRMNBSMKQC-UHFFFAOYSA-N	n.a.	n.a.	27946	470.27	-3.397	4.174	4.445	6.0	3.0	83.12	14.0	2.0	InChI=1S/C4H10N2/c5-6-3-1-2-4-6/h1-5H2	SBMSLRMNBSMKQC-UHFFFAOYSA-N	C1CCN(C1)N
NPC125347	CKPWNMFJQJVNER-DVITTYBWSA-N	n.a.	n.a.	636584	456.21	-4.291	3.259	3.503	7.0	2.0	106.2	5.0	4.0	InChI=1S/C26H32O7/c1-14-18(13-31-17-8-6-16-7-9-21(28)33-19(16)12-17)26(5)11-10-20(32-15(2)27)25(3,4)24(26)23(30)22(14)29/h6-9,12,18,20,22-24,29-30H,1,10-11,13H2,2-5H3/t18-,20-,22-,23+,24+,26-/m0/s1	CKPWNMFJQJVNER-DVITTYBWSA-N	C=C1[C@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](C(C)(C)[C@H]2[C@@H]([C@H]1O)O)OC(=O)C
NPC125352	Punicacortein C	n.a.	CHEMBL505828	44567110	1084.07	-8.101	-0.048	0.734	30.0	17.0	526.6	1.0	12.0	InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34-,38-,41-,42-/m1/s1	FESAEKUFXJFTFG-SMFQJOPGSA-N	O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@H]1OC(=O)c6cc(O)c(c(c6c6c7C(=O)O[C@@H]1[C@H](O)c7c(O)c(c6O)O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O
NPC125359	IAEFGPNTEIJHNJ-FTEUULCCSA-N	n.a.	n.a.	23424689	234.16	-3.419	1.891	2.086	2.0	2.0	40.46	8.0	0.0	InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6-,11-9-/t14-,15+/m1/s1	IAEFGPNTEIJHNJ-FTEUULCCSA-N	CC/C=C/C/C=C\C[C@@H]([C@@H](C/C=C\C#C)O)O
NPC125364	AXYVMSATLCNYCX-AAXAUXRISA-N	n.a.	n.a.	n.a.	242.12	-2.641	-0.349	0.904	5.0	2.0	75.99	2.0	2.0	InChI=1S/C12H18O5/c1-8(13)4-5-12(15)10(2)6-9(14)7-11(12,3)17-16-10/h4-5,8,13,15H,6-7H2,1-3H3/b5-4+/t8-,10-,11+,12-/m1/s1	AXYVMSATLCNYCX-AAXAUXRISA-N	C[C@H](/C=C/[C@]1([C@@]2(C)CC(=O)C[C@]1(C)OO2)O)O
NPC125365	Isomahubannolide-23	(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one	CHEMBL1080352	46237230	364.3	-5.277	4.16	7.78	3.0	1.0	46.53	16.0	1.0	InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1	SQZLNCJQWPKOOM-KGAYOUTBSA-N	CCCCCCCCCCCCCCCCC/C=C/1\[C@H](C(=C)OC1=O)O
NPC125372	HXAKMRKMIMKHHX-XQISGVCRSA-N	n.a.	n.a.	n.a.	350.25	-1.682	2.27	2.817	4.0	2.0	66.76	6.0	2.0	InChI=1S/C21H34O4/c1-14(11-18(24)25-5)7-8-16-15(2)12-17(23)19-20(3,13-22)9-6-10-21(16,19)4/h11-12,16-17,19,22-23H,6-10,13H2,1-5H3/b14-11+/t16-,17-,19-,20-,21+/m1/s1	HXAKMRKMIMKHHX-XQISGVCRSA-N	C/C(=C\C(=O)OC)/CC[C@@H]1C(=C[C@H]([C@@H]2[C@](C)(CCC[C@@]12C)CO)O)C
NPC125386	AYXPYQRXGNDJFU-BXCDGJFSSA-N	n.a.	n.a.	n.a.	222.2	-3.956	4.627	4.942	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,15-/m0/s1	AYXPYQRXGNDJFU-BXCDGJFSSA-N	C[C@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C
NPC12539	NOLWRMQDWRAODO-SLTAFYQDSA-N	n.a.	n.a.	5315590	254.22	-6.175	4.204	6.198	2.0	0.0	26.3	14.0	0.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3/t13?,14-,15?/m0/s1	NOLWRMQDWRAODO-SLTAFYQDSA-N	CC(C)C1CCC(=C)[C@@H]2CCC(=C)CC12
NPC125410	MSTLSCNJAHAQNU-UHFFFAOYSA-N	n.a.	n.a.	21832	182.2	-6.583	4.513	6.698	0.0	0.0	0.0	6.0	1.0	InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3	MSTLSCNJAHAQNU-UHFFFAOYSA-N	CCCCCCCC1CCCCC1
NPC125411	BHDLXHMEKRLJOV-FDUYOZAUSA-N	n.a.	n.a.	101608819	1140.59	-2.434	1.572	0.304	25.0	16.0	406.75	17.0	8.0	InChI=1S/C54H92O25/c1-49(2,79-70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+/t23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1	BHDLXHMEKRLJOV-FDUYOZAUSA-N	CC(C)(/C=C/C[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)OO
NPC125416	Chlorhexidine	2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine	CHEMBL790	88536661;5360566;2713;9552079;5353524	504.2	-3.442	2.987	2.683	10.0	10.0	175.08	14.0	2.0	InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)	GHXZTYHSJHQHIJ-UHFFFAOYSA-N	C(CCCNC(=N)NC(=N)Nc1ccc(cc1)Cl)CCNC(=N)NC(=N)Nc1ccc(cc1)Cl
NPC125417	3-Hydroxy-4,5-Dimethoxybenzoic Acid	3-hydroxy-4,5-dimethoxybenzoic acid	CHEMBL85234	74709	198.05	-1.711	3.974	1.351	5.0	2.0	75.99	3.0	1.0	InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)	WFIBQVFJXGQICQ-UHFFFAOYSA-N	COc1cc(cc(c1OC)O)C(=O)O
NPC125423	Caseamembrin C	[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate	CHEMBL475879	11203809	562.31	-4.473	3.373	4.11	9.0	2.0	128.59	14.0	3.0	InChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1	BOVQULZBTRBINP-SFNDVPNUSA-N	CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H]([C@H]([C@H]2O)O)C)(C)CCC(=C)C=C)OC(=O)C
NPC125445	KCQFLGUEZXYOER-IPKUFKRGSA-N	n.a.	n.a.	124024	636.1	-2.79	0.68	1.425	18.0	11.0	310.66	11.0	4.0	InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18?,22?,26-,27?/m1/s1	KCQFLGUEZXYOER-IPKUFKRGSA-N	c1c(cc(c(c1O)O)O)C(=O)OCC1C(C(COC(=O)c2cc(c(c(c2)O)O)O)([C@H](O)O1)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC125449	4',7,8-Trihydroxyisoflavone	7,8-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one	CHEMBL242739	5466139	270.05	-3.623	2.219	2.247	5.0	3.0	90.9	1.0	3.0	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H	BMZFZTMWBCFKSS-UHFFFAOYSA-N	Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)O
NPC125457	OZMXBCBIDYFYHY-AEHOCZSMSA-N	n.a.	n.a.	n.a.	974.51	-2.716	1.338	1.98	20.0	12.0	324.44	10.0	8.0	InChI=1S/C48H78O20/c1-19(20(2)62-40-36(59)33(56)30(53)25(17-49)64-40)24-16-48(43(61)66-24)14-13-46(7)22(38(48)60)9-10-28-45(6)15-23(51)39(44(4,5)27(45)11-12-47(28,46)8)68-42-37(34(57)31(54)26(18-50)65-42)67-41-35(58)32(55)29(52)21(3)63-41/h9,19-21,23-42,49-60H,10-18H2,1-8H3/t19-,20+,21-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41-,42-,45-,46+,47+,48+/m0/s1	OZMXBCBIDYFYHY-AEHOCZSMSA-N	C[C@@H]([C@@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1C[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)[C@@H]2O)C(=O)O1
NPC125467	XCVOCJFOQNDTNC-SWYWMWBNSA-N	n.a.	n.a.	16077447	340.08	-3.127	0.529	0.053	9.0	5.0	149.82	2.0	3.0	InChI=1S/C15H16O9/c1-5-11(18)13(20)14(21)15(23-5)24-9-4-22-8-3-6(16)2-7(17)10(8)12(9)19/h2-5,11,13-18,20-21H,1H3/t5-,11-,13+,14+,15+/m1/s1	XCVOCJFOQNDTNC-SWYWMWBNSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc1coc2cc(cc(c2c1=O)O)O)O)O)O
NPC125506	Docusate	1,4-bis(2-ethylhexoxy)-1-oxo-4-oxoniumylidenebutane-2-sulfonate	CHEMBL1477036	60110176;11339	422.23	-3.307	3.566	4.334	7.0	1.0	106.97	18.0	0.0	InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)	HNSDLXPSAYFUHK-UHFFFAOYSA-N	CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC
NPC125508	YKOPWPOFWMYZJZ-FUZDDVCJSA-N	n.a.	n.a.	45358126	472.36	-3.761	4.551	5.504	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,23-,27?,28?,29-,30?/m1/s1	YKOPWPOFWMYZJZ-FUZDDVCJSA-N	CC1(C)CCC2(C(C1)C1=CCC3C4(C)CCC(C(C)(C)C4CCC3(C)[C@]1(C)C[C@H]2O)O)C(=O)O
NPC125518	DZMZTNAKFQHZDC-BQYBMECYSA-N	n.a.	n.a.	11204697	682.25	-3.033	0.192	0.621	16.0	7.0	232.52	12.0	5.0	InChI=1S/C32H42O16/c1-14-29(47-22(35)7-5-15-4-6-18(41-2)20(10-15)42-3)26(38)28(40)31(44-14)45-19-11-16(12-33)23-17(19)8-9-43-30(23)48-32-27(39)25(37)24(36)21(13-34)46-32/h4-11,14,17,19,21,23-34,36-40H,12-13H2,1-3H3/b7-5+/t14-,17-,19+,21+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32-/m0/s1	DZMZTNAKFQHZDC-BQYBMECYSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1C=C(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)OC
NPC125519	UDTUCCXZNVRBEJ-JCILWVLBSA-N	n.a.	n.a.	n.a.	354.1	-1.421	-0.506	-0.424	9.0	6.0	160.82	2.0	3.0	InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3/t9-,12-,13+,14-,16-/m1/s1	UDTUCCXZNVRBEJ-JCILWVLBSA-N	Cc1cc(=O)c2c(cc(c(c2o1)[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC12553	XJUPOHKZSDZNBE-FLIBITNWSA-N	n.a.	n.a.	5780645	348.16	-2.746	1.606	1.464	6.0	1.0	82.06	3.0	3.0	InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-	XJUPOHKZSDZNBE-FLIBITNWSA-N	CC(C)C(=O)OC1CC2(C)C=CC(/C(=C\C3C1C(=C)C(=O)O3)/C)(O)O2
NPC125538	WPBGCPZWNLNRGV-PJANPJHBSA-N	n.a.	n.a.	n.a.	456.36	-5.897	5.43	6.228	3.0	1.0	46.53	0.0	6.0	InChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22+,23-,24+,27-,28-,29+,30+/m0/s1	WPBGCPZWNLNRGV-PJANPJHBSA-N	C[C@H]1CC[C@@]23CC[C@]4(C)[C@H]([C@@H](C[C@@H]5[C@@]6(C)CC[C@H](C(C)(C)[C@H]6CC[C@]45C)O)OC3=O)[C@@H]2[C@@H]1C
NPC125545	NUWZVUKAGIYNSQ-VGBCUWDCSA-N	n.a.	n.a.	21626528	768.5	-3.836	4.143	4.07	12.0	8.0	198.76	9.0	6.0	InChI=1S/C42H72O12/c1-21(2)11-10-15-42(9,54-37-35(50)33(48)31(46)25(53-37)20-51-36-34(49)32(47)30(45)22(3)52-36)23-12-17-41(8)29(23)24(43)19-27-39(6)16-14-28(44)38(4,5)26(39)13-18-40(27,41)7/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1	NUWZVUKAGIYNSQ-VGBCUWDCSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC125546	RNKMOGIPOMVCHO-UHFFFAOYSA-N	n.a.	n.a.	250395	636.1	-2.508	0.817	0.842	18.0	11.0	310.66	10.0	4.0	InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2	RNKMOGIPOMVCHO-UHFFFAOYSA-N	c1c(cc(c(c1O)O)O)C(=O)OCC1C(C(C(C(O1)OC(=O)c1cc(c(c(c1)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O
NPC125551	Labda-7,14-Dien-13(R)-Ol-4-O-Acetyl-Alpha-L-Rhamnopyranoside	[(2S,3R,4S,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate	CHEMBL484457	44575999	478.33	-5.032	4.073	5.17	6.0	2.0	85.22	8.0	3.0	InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22-,23+,24-,25-,27-,28+/m0/s1	MOOCYTZVPSLJPZ-IDYXLRCJSA-N	C=C[C@@](C)(CC[C@H]1C(=CC[C@H]2C(C)(C)CCC[C@]12C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O)O
NPC125554	CCMWYZQSEJEAEY-UHFFFAOYSA-N	n.a.	n.a.	534931	222.2	-4.412	3.707	4.069	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-12(2)7-5-8-15(16)13(3,4)11-6-9-14(12,15)10-11/h11,16H,5-10H2,1-4H3	CCMWYZQSEJEAEY-UHFFFAOYSA-N	CC1(C)CCCC2(C(C)(C)C3CCC12C3)O
NPC125564	LXPKORXZVZPYLY-HNBPDAIUSA-N	n.a.	n.a.	n.a.	342.13	-3.579	-0.15	0.649	8.0	3.0	122.52	2.0	4.0	InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3/t8-,9-,10+,13+,14+,15+,16-/m0/s1	LXPKORXZVZPYLY-HNBPDAIUSA-N	C[C@H]1CC[C@@]2([C@@]31C[C@@H]([C@](COC)([C@@]12COC1=O)O)OC(=O)[C@H]3O)O
NPC12557	IZUDZNKPPXKFJY-MCCGTYTDSA-N	n.a.	n.a.	9987097	684.26	-2.986	-0.109	0.682	16.0	7.0	248.2	8.0	6.0	InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+,23+,24+,25+,26-,28+,30-,31+,32+/m0/s1	IZUDZNKPPXKFJY-MCCGTYTDSA-N	CC(=CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@]2([C@H]([C@@H]([C@@H]4[C@]2(C)[C@@H](C[C@H]3OC1=O)C(=C[C@@H]([C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C)O)O)C(=O)OC)C
NPC125570	Graminone B	(3R,3aR,6R,6aS)-6-(3-hydroxy-4,5-dimethoxyphenyl)-3-(3-hydroxy-5-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one	CHEMBL460859	10001150	402.13	-3.236	2.61	2.662	8.0	2.0	103.68	5.0	4.0	InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1	JTDVCRMQMDJLOR-OAOYMFHYSA-N	COc1cc(cc(c1)O)[C@H]1[C@H]2[C@@H](CO1)[C@H](c1cc(c(c(c1)OC)OC)O)OC2=O
NPC125574	NBJRNHOFHFJPDJ-GSFKWRMWSA-N	n.a.	n.a.	9983046	490.24	-2.707	4.414	7.095	6.0	4.0	107.22	8.0	3.0	InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3/b14-11+,19-9+	NBJRNHOFHFJPDJ-GSFKWRMWSA-N	CC(=CCC/C(=C/Cc1c(c2C=CC(C)(C)Oc2c(C(=O)/C=C/c2ccc(c(c2)O)O)c1O)O)/C)C
NPC125575	Glutarate	hydron;pentanedioate	CHEMBL1162495	23322899;743	132.04	0.044	1.474	-0.118	4.0	2.0	74.6	4.0	0.0	InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)	JFCQEDHGNNZCLN-UHFFFAOYSA-N	OC(=O)CCCC(=O)O
NPC125578	2-Hydroxy-5-Methoxy-3-Hexadecyl-1,4-Benzoquinone	3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione	CHEMBL3416175	5318477	378.28	-4.298	4.318	7.58	4.0	3.0	69.92	15.0	1.0	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3	WQIANGZKDMBPFV-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC
NPC125579	Resveratrol (E)-Dehydrodimer	5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol	CHEMBL518935	10095474	454.14	-3.971	3.565	4.335	6.0	5.0	110.38	4.0	5.0	InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1	LILPTCHQLRKZNG-LPGNHZEISA-N	C(=C\c1cc(cc(c1)O)O)/c1ccc2c(c1)[C@H](c1cc(cc(c1)O)O)[C@@H](c1ccc(cc1)O)O2
NPC125589	WYLTZJOLSYIXGZ-XQENYEMHSA-N	n.a.	n.a.	n.a.	776.43	-4.751	3.507	4.165	13.0	2.0	153.74	10.0	7.0	InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22-,23-,24-,26+,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,41+,42-/m1/s1	WYLTZJOLSYIXGZ-XQENYEMHSA-N	Cc1c(cco1)[C@]1(C)CC[C@H]2[C@H](CC=C3C[C@@H]([C@@H](C[C@@]23C)O)O[C@@H]2C[C@H]([C@H]([C@@H](C)O2)O[C@@H]2C[C@@H]([C@H]([C@@H](C)O2)O[C@@H]2C[C@@H]([C@H]([C@@H](C)O2)O)OC)OC)OC)C1=O
NPC125600	VPOYXIYUORUTSW-NJYYNEDISA-N	n.a.	n.a.	10408835	402.36	-2.409	3.743	4.324	3.0	0.0	23.55	4.0	4.0	InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17?,19?,20-,21?,22+,23?,24?,25-,26+/m0/s1	VPOYXIYUORUTSW-NJYYNEDISA-N	CC([C@H]1CCC2C3CCC4C[C@H](CC[C@]4(C)C3CC[C@]12C)N(C)C)N(C)C(=O)C
NPC125604	DXZREYMSIRCHNS-UHFFFAOYSA-N	n.a.	n.a.	12961683	465.15	-4.935	2.113	2.345	10.0	2.0	125.08	11.0	3.0	InChI=1S/C24H23N3O7/c1-31-18-12-16(24(30)34-4)19(21(33-3)20(18)32-2)27-23(29)15-9-5-6-10-17(15)26-22(28)14-8-7-11-25-13-14/h5-13H,1-4H3,(H,26,28)(H,27,29)	DXZREYMSIRCHNS-UHFFFAOYSA-N	COc1cc(c(c(c1OC)OC)N=C(c1ccccc1N=C(c1cccnc1)O)O)C(=O)OC
NPC125611	OJOIREGWGDMNGQ-HRWDTOBOSA-N	n.a.	n.a.	11812629	464.31	-4.007	3.066	3.141	6.0	4.0	99.38	0.0	6.0	InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25-,26-,27+/m0/s1	OJOIREGWGDMNGQ-HRWDTOBOSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@]6(C[C@H]([C@H]([C@H]([C@]6(C)[C@H]5CC[C@]34C)O)O)O)O)O2)OC1
NPC125613	QXAZGXBDPJWAEF-ORDFZIBCSA-N	n.a.	n.a.	101960622	466.24	-4.961	3.733	3.354	6.0	0.0	82.2	1.0	7.0	InChI=1S/C18H26O5/c1-10-6-7-16(20)18(4)9-15(23-12(3)19)13(8-14(10)18)11(2)17(21)22-5/h13-16,20H,1-2,6-9H2,3-5H3/t13-,14+,15-,16-,18-/m1/s1	QXAZGXBDPJWAEF-ORDFZIBCSA-N	C=C1CC[C@H]([C@]2(C)C[C@H]([C@H](C[C@@H]12)C(=C)C(=O)OC)OC(=O)C)O
NPC125641	GPHSJPVUEZFIDE-YVPLJZHISA-N	n.a.	n.a.	13962857	398.19	-1.395	-0.405	0.321	8.0	5.0	136.68	3.0	4.0	InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1	GPHSJPVUEZFIDE-YVPLJZHISA-N	C[C@@H]1C[C@]2(C=C(C)C3(CC3)[C@](C)([C@H]2C1=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC125645	VWBXKUAVNIEMKH-KBXIAJHMSA-N	n.a.	n.a.	n.a.	308.13	-2.98	2.014	1.978	6.0	3.0	88.38	3.0	3.0	InChI=1S/C16H20O6/c1-16(2)6-5-9-7-10(3-4-11(9)22-16)20-15-14(19)13(18)12(8-17)21-15/h3-7,12-15,17-19H,8H2,1-2H3/t12-,13-,14+,15+/m1/s1	VWBXKUAVNIEMKH-KBXIAJHMSA-N	CC1(C)C=Cc2cc(ccc2O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O1)O)O
NPC125649	3,5-Dimethoxy-9,10-Dihydrophenanthrene-2,7-Diol	3,5-dimethoxy-9,10-dihydrophenanthrene-2,7-diol	CHEMBL562498	45267920	272.1	-3.953	3.224	3.019	4.0	2.0	58.92	2.0	3.0	InChI=1S/C16H16O4/c1-19-14-8-12-9(6-13(14)18)3-4-10-5-11(17)7-15(20-2)16(10)12/h5-8,17-18H,3-4H2,1-2H3	BHEGXSNCDUBUFA-UHFFFAOYSA-N	COc1cc(O)cc2c1c1cc(OC)c(cc1CC2)O
NPC125665	OSRRTXLTZZRDIP-YHQKWXBGSA-N	n.a.	n.a.	n.a.	482.11	-1.43	-0.674	-0.942	13.0	9.0	226.83	4.0	4.0	InChI=1S/C21H22O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17-27,29-31H,5H2/t12-,15-,17+,18+,19-,20+,21-/m1/s1	OSRRTXLTZZRDIP-YHQKWXBGSA-N	c1c(cc(c(c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O
NPC125666	ZKYNLPLNNYOIPE-QSJFSLAZSA-N	n.a.	n.a.	15487242	320.13	-1.749	0.683	0.131	6.0	2.0	93.06	2.0	3.0	InChI=1S/C17H24O4/c1-11(20)21-14-8-12(9-18)13(10-19)17(4)7-5-6-16(2,3)15(14)17/h8-10,13-15H,5-7H2,1-4H3/t13-,14+,15-,17+/m0/s1	ZKYNLPLNNYOIPE-QSJFSLAZSA-N	CC(=O)O[C@@H]1C=C(C=O)[C@H](C=O)[C@@]2(C)CCCC(C)(C)[C@H]12
NPC125674	Epoxynobilin	n.a.	CHEMBL483867	9998730	362.17	-2.291	1.056	1.256	6.0	1.0	85.36	3.0	3.0	InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1	DZTWAOVNNLDWNH-AUWKULLQSA-N	C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
NPC125675	DFJCTWMNTSWCRI-SECBINFHSA-N	n.a.	n.a.	46849741	236.1	-5.939	3.486	4.037	1.0	0.0	17.07	2.0	2.0	InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3/t9-/m1/s1	DFJCTWMNTSWCRI-SECBINFHSA-N	Cc1cc2C[C@@H](C)C(=O)c2c(C)c1CCCl
NPC125676	BWNPCKQTNZCVMH-ZLCPORPESA-N	n.a.	n.a.	n.a.	516.21	-0.577	-2.105	-1.947	15.0	8.0	226.45	8.0	3.0	InChI=1S/C20H36O15/c1-6-14(10(24)11(25)18(28)31-6)34-20-13(27)17(30-3)15(8(5-22)33-20)35-19-12(26)16(29-2)9(23)7(4-21)32-19/h6-28H,4-5H2,1-3H3/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+/m0/s1	BWNPCKQTNZCVMH-ZLCPORPESA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)OC)O)OC)O
NPC12568	MHOWDNRHZPJFFZ-JCUBBWBISA-N	n.a.	n.a.	101937999	538.17	-3.557	0.184	0.467	13.0	6.0	197.13	9.0	5.0	InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)27)3-5-16(28)35-10-25-17-12(18(29)22(25)38-25)6-7-34-23(17)37-24-21(32)20(31)19(30)15(9-26)36-24/h2-8,12,15,17-24,26-27,29-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1	MHOWDNRHZPJFFZ-JCUBBWBISA-N	COc1ccc(/C=C/C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)[C@@H]([C@@H]2O3)O)cc1O
NPC125683	YYTOQVPOKBYUID-HFHCNABISA-N	n.a.	n.a.	n.a.	582.16	-3.42	-0.091	0.102	15.0	8.0	238.2	6.0	5.0	InChI=1S/C26H30O15/c1-8-18(30)21(33)23(35)25(37-8)41-24-22(34)20(32)16(7-27)40-26(24)39-14-6-12-10(5-13(14)36-2)19(31)17-11(29)3-9(28)4-15(17)38-12/h3-6,8,16,18,20-30,32-35H,7H2,1-2H3/t8-,16-,18+,20-,21-,22+,23-,24-,25+,26-/m1/s1	YYTOQVPOKBYUID-HFHCNABISA-N	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc2c(cc1OC)c(=O)c1c(cc(cc1o2)O)O)O)O)O)O)O
NPC125687	SATHPVQTSSUFFW-UHFFFAOYSA-N	n.a.	n.a.	24847856	500.21	-0.036	-2.035	-2.833	14.0	7.0	206.22	8.0	3.0	InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3	SATHPVQTSSUFFW-UHFFFAOYSA-N	CC1C(C(C(C(CO)O1)O)OC1C(C(C(C(COC2C(C(C(CO2)O)OC)O)O1)O)OC)O)O
NPC125690	QZIJCWACYJJCEN-WNHSNXHDSA-N	n.a.	n.a.	132516656	488.35	-3.705	3.836	4.171	5.0	4.0	97.99	1.0	5.0	InChI=1S/C22H34O4/c1-7-20(5)10-11-22(25)15(13-20)12-16(26-14(2)23)18-19(3,4)9-8-17(24)21(18,22)6/h7,13,16-18,24-25H,1,8-12H2,2-6H3/t16-,17+,18+,20+,21+,22-/m1/s1	QZIJCWACYJJCEN-WNHSNXHDSA-N	C=C[C@@]1(C)CC[C@]2(C(=C1)C[C@H]([C@H]1C(C)(C)CC[C@@H]([C@]21C)O)OC(=O)C)O
NPC125705	UPNVKIZABMRHNR-ZUYWJZQFSA-N	n.a.	n.a.	6436774	290.15	-3.015	1.74	1.566	4.0	0.0	52.6	2.0	2.0	InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6-,11-9-	UPNVKIZABMRHNR-ZUYWJZQFSA-N	C/C/1=C/CC/C(=C\C2C(C(=C)C(=O)O2)C(C1)OC(=O)C)/C
NPC125713	Aristolic Acid Methyl Ester	methyl 8,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate	CHEMBL1684820	182432	340.09	-6.991	3.779	4.542	6.0	0.0	63.22	4.0	4.0	InChI=1S/C19H16O6/c1-21-10-6-13-11(15(7-10)22-2)4-5-12-14(19(20)23-3)8-16-18(17(12)13)25-9-24-16/h4-8H,9H2,1-3H3	PPYZEJGRAGTFLG-UHFFFAOYSA-N	COc1cc2c(ccc3c(cc4c(c23)OCO4)C(=O)OC)c(c1)OC
NPC125715	HPWMABTYJYZFLK-FHEQDPKSSA-N	n.a.	n.a.	71463992	462.19	-2.544	1.046	0.765	9.0	0.0	122.27	10.0	2.0	InChI=1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6-/t19-,20+,21+,22-/m0/s1	HPWMABTYJYZFLK-FHEQDPKSSA-N	C/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/COC(=O)C
NPC125731	DZGWFCGJZKJUFP-UHFFFAOYSA-O	n.a.	n.a.	5249538	137.08	-0.616	0.424	0.311	2.0	3.0	46.25	2.0	1.0	InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1	DZGWFCGJZKJUFP-UHFFFAOYSA-O	c1cc(ccc1CC[NH3+])O
NPC125732	Tyramine	4-(2-aminoethyl)phenol	CHEMBL11608	5610	137.08	-0.616	0.424	0.311	2.0	3.0	46.25	2.0	1.0	InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2	DZGWFCGJZKJUFP-UHFFFAOYSA-N	c1cc(ccc1CCN)O
NPC125733	YZMBEUQMDLBCDY-ZBEGNZNMSA-N	n.a.	n.a.	n.a.	320.09	-3.032	1.268	1.903	7.0	3.0	117.2	2.0	3.0	InChI=1S/C16H16O7/c1-7-5-8(17)12-10(6-7)23-9-3-4-11(18)16(21,15(20)22-2)13(9)14(12)19/h5-6,11,17-18,21H,3-4H2,1-2H3/t11-,16-/m0/s1	YZMBEUQMDLBCDY-ZBEGNZNMSA-N	Cc1cc(c2c(c1)oc1CC[C@@H]([C@](c1c2=O)(C(=O)OC)O)O)O
NPC125736	Dl-Homocystine	2-amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid	CHEMBL212056	10010;4868168	268.06	-2.879	-0.022	-4.194	6.0	6.0	126.64	9.0	0.0	InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)	ZTVZLYBCZNMWCF-UHFFFAOYSA-N	C(CSSCCC(C(=O)O)N)C(C(=O)O)N
NPC125755	Peonidin 3-Glucoside	(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1784263	443654	463.12	-3.443	1.231	0.996	11.0	7.0	180.6	5.0	4.0	InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1	ZZWPMFROUHHAKY-OUUKCGNVSA-O	COc1cc(ccc1O)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC125767	OHBJTDOFSZKDPA-KGNKMYHKSA-N	n.a.	CHEMBL3426504	n.a.	304.24	-4.718	4.361	4.062	2.0	1.0	37.3	0.0	4.0	InChI=1S/C20H32O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h12-16,21H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,19-,20-/m1/s1	OHBJTDOFSZKDPA-KGNKMYHKSA-N	C[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)C1=O)O
NPC12577	CCLVDKKYLMUFFL-WCBMZHEXSA-N	n.a.	n.a.	n.a.	248.14	-2.669	1.846	2.117	3.0	2.0	57.53	1.0	2.0	InChI=1S/C15H20O3/c1-7(2)10-6-5-8(3)11-12(10)13(16)9(4)14(17)15(11)18/h7-8,10,16H,5-6H2,1-4H3/t8-,10+/m0/s1	CCLVDKKYLMUFFL-WCBMZHEXSA-N	CC(C)[C@H]1CC[C@H](C)C2=C1C(=C(C)C(=O)C2=O)O
NPC12578	ZUKZAQFFEBCYLE-CMWHORQMSA-N	n.a.	n.a.	n.a.	358.33	-4.258	4.582	5.266	2.0	0.0	6.48	1.0	5.0	InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21-,22-,23-,24-/m0/s1	ZUKZAQFFEBCYLE-CMWHORQMSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
NPC125784	BLHQCBJSTMDZQA-LBPRGKRZSA-N	n.a.	n.a.	15689652	150.1	-3.133	1.781	2.192	1.0	0.0	17.07	1.0	2.0	InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3/t12-/m0/s1	BLHQCBJSTMDZQA-LBPRGKRZSA-N	COc1ccc2C[C@@H](COc2c1)c1ccc(c(c1O)OC)OC
NPC12579	IQARPTKBUIEURR-CSKARUKUSA-N	n.a.	n.a.	71313841	284.1	-4.205	3.709	3.04	4.0	1.0	55.76	6.0	2.0	InChI=1S/C17H16O4/c1-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+	IQARPTKBUIEURR-CSKARUKUSA-N	COC(=O)/C=C/c1ccc(c(c1)O)OCc1ccccc1
NPC125791	QWSBJPJXYNNOKV-UHFFFAOYSA-N	n.a.	n.a.	n.a.	266.15	-3.161	1.165	1.695	4.0	2.0	66.76	0.0	3.0	InChI=1S/C17H12NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)(H,22,23)	QWSBJPJXYNNOKV-UHFFFAOYSA-N	COc1cc(cc2c1cc(c1c(cc3c(c21)OCO3)C(=O)O)[N](=O)O)O
NPC125792	JUOLTTLEQHQQED-MBXJOHMKSA-N	n.a.	n.a.	10879399	246.09	-2.299	1.408	1.173	4.0	2.0	70.67	3.0	2.0	InChI=1S/C14H14O4/c1-9(8-15)2-3-10-6-11-4-5-14(17)18-13(11)7-12(10)16/h2,4-7,15-16H,3,8H2,1H3/b9-2-	JUOLTTLEQHQQED-MBXJOHMKSA-N	C/C(=C/Cc1cc2ccc(=O)oc2cc1O)/CO
NPC125793	IVXMRCQSVUIHRC-YAPQMYKGSA-N	n.a.	n.a.	102317275	484.36	-5.384	4.968	6.456	4.0	1.0	63.6	10.0	4.0	InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-/t21-,23+,24-,25+,28-,29+,30-,31+/m1/s1	IVXMRCQSVUIHRC-YAPQMYKGSA-N	C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@H](C)CC/C=C(/C)\C(=O)OC)[C@@]3(C)CC[C@@]32C[C@]13CCC(=O)O
NPC125794	UPBUGICUKQIKTJ-KABTZXSUSA-N	n.a.	n.a.	73621	502.26	-4.288	1.017	1.845	8.0	3.0	133.66	2.0	6.0	InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1	UPBUGICUKQIKTJ-KABTZXSUSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3C[C@@H]4[C@@]5([C@H](C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)O)O4)O)O)O
NPC125801	2-Carboxy-5-Hydroxy-3-Methoxy-4-Geranylbibenzyl	3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-methoxy-6-(2-phenylethyl)benzoic acid	CHEMBL490809	25135698	408.23	-3.549	4.905	6.567	4.0	2.0	66.76	10.0	2.0	InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(27)17-21(24(26(28)29)25(22)30-4)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+	FWWXZTJGBMXIDI-CPNJWEJPSA-N	COc1c(C/C=C(/CCC=C(C)C)\C)c(O)cc(c1C(=O)O)CCc1ccccc1
NPC125812	VUEPOIYXKZTLMD-QVVVLQFPSA-N	n.a.	n.a.	11968631	512.26	-2.444	0.363	0.824	10.0	6.0	166.14	6.0	4.0	InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26?/m1/s1	VUEPOIYXKZTLMD-QVVVLQFPSA-N	C=C1CC[C@H]2[C@@](C)(CC[C@H](C2(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)[C@@H]1C/C=C/1\[C@@H](COC1=O)O
NPC125828	Buxamine A	n.a.	CHEMBL1651047	5468622	412.38	-5.057	4.46	5.986	2.0	0.0	6.48	3.0	4.0	InChI=1S/C28H48N2/c1-19(29(6)7)22-15-17-28(5)24-12-11-23-20(18-21(24)14-16-27(22,28)4)10-13-25(30(8)9)26(23,2)3/h14,18-19,22-25H,10-13,15-17H2,1-9H3/t19-,22+,23+,24+,25-,27+,28-/m0/s1	ZUILVKYUNYJWMV-JTRBZCFYSA-N	C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H](C4(C)C)N(C)C)N(C)C
NPC125829	RDIMTXDFGHNINN-YESZJQIVSA-N	n.a.	n.a.	124524875	398.14	-3.409	2.907	4.671	7.0	3.0	109.36	5.0	3.0	InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17+/m0/s1	RDIMTXDFGHNINN-YESZJQIVSA-N	CCCCCCC[C@@H]([C@@H](CC#CC#C[C@H](C=C)O)O)O
NPC125832	ZZZDGYZKGIPSPD-MGNHCAFKSA-N	n.a.	n.a.	5320805	292.17	-4.086	2.874	2.857	4.0	0.0	52.6	2.0	3.0	InChI=1S/C17H24O4/c1-10-6-5-7-13-14(21-12(3)18)17(9-16(10,13)4)11(2)8-20-15(17)19/h10,13-14H,2,5-9H2,1,3-4H3/t10-,13+,14+,16+,17+/m0/s1	ZZZDGYZKGIPSPD-MGNHCAFKSA-N	C[C@H]1CCC[C@@H]2[C@H]([C@@]3(C[C@]12C)C(=C)COC3=O)OC(=O)C
NPC125851	DBLVGADGVDUSHJ-RJYBRNOOSA-N	n.a.	n.a.	101673678	362.16	-0.933	-0.636	-0.739	9.0	5.0	145.91	3.0	3.0	InChI=1S/C16H26O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-13,15,17-21H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,15-,16-/m0/s1	DBLVGADGVDUSHJ-RJYBRNOOSA-N	C[C@H]1[C@H]2C[C@@H]([C@](C)([C@H]2COC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC125852	(+/-)-Trolline	8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one	CHEMBL2160181	21574476	219.09	-2.076	0.892	0.177	4.0	2.0	60.77	0.0	3.0	InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2	LJIDRFNRDLYHNC-UHFFFAOYSA-N	O=C1CCC2N1CCc1c2cc(c(c1)O)O
NPC125855	Macarangaflavanone B	(2S)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL471799	14309760	408.19	-3.37	3.878	6.543	5.0	3.0	86.99	5.0	3.0	InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-12,22,26-27,29H,7,9,13H2,1-4H3/t22-/m0/s1	WNEAAJKGMLICIY-QFIPXVFZSA-N	CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C
NPC125856	PRZXEPJJHQYOGF-UHFFFAOYSA-N	n.a.	n.a.	18529172	208.12	-0.939	0.849	0.878	4.0	0.0	44.12	3.0	2.0	InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)	PRZXEPJJHQYOGF-UHFFFAOYSA-N	CCC1C(Cc2cncn2C)COC1=O.N(=O)(=O)O
NPC125865	OIPHRISUKOUZRO-IVYORAKTSA-N	n.a.	n.a.	5321728	610.26	-4.348	1.185	1.811	13.0	2.0	184.49	10.0	4.0	InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,25(42-17(5)34)23(36)22(13)27(30,7)8)20(40-15(3)32)10-21(41-16(4)33)29(24)12-38-29/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1	OIPHRISUKOUZRO-IVYORAKTSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@](C[C@@H]1OC(=O)C)(C2(C)C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
NPC12588	QQIOPZFVTIHASB-WUYCRTRWSA-N	n.a.	n.a.	14537343	398.35	-6.217	6.764	7.64	1.0	0.0	17.07	5.0	4.0	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1	QQIOPZFVTIHASB-WUYCRTRWSA-N	CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
NPC125881	WBWUKXBPKMFLHV-CXLVWPLDSA-N	n.a.	n.a.	101630630	658.36	-2.816	0.327	0.186	13.0	8.0	215.83	7.0	6.0	InChI=1S/C33H54O13/c1-15(35)18-8-11-33(42)20-5-4-16-12-17(6-9-31(16,2)19(20)7-10-32(18,33)3)44-30-28(41)26(39)24(37)22(46-30)14-43-29-27(40)25(38)23(36)21(13-34)45-29/h16-30,34,36-42H,4-14H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-/m0/s1	WBWUKXBPKMFLHV-CXLVWPLDSA-N	CC(=O)[C@H]1CC[C@@]2([C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O
NPC125882	IKDVXNASCSGIHM-SZBOGCPYSA-N	n.a.	CHEMBL340846	15433131	672.28	-4.822	1.864	2.477	13.0	2.0	181.19	12.0	5.0	InChI=1S/C35H44O13/c1-17-23(40)15-34(32(6,7)42)26(17)27(47-31(41)22-12-10-9-11-13-22)29(45-19(3)37)33(8)24(44-18(2)36)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1	IKDVXNASCSGIHM-SZBOGCPYSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1
NPC125886	NSSALFVIQPAIQK-FPLPWBNLSA-N	n.a.	n.a.	5365027	142.14	-2.75	2.513	2.399	1.0	1.0	20.23	6.0	0.0	InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7-	NSSALFVIQPAIQK-FPLPWBNLSA-N	CCCCCC/C=C\CO
NPC125892	GPXZSMWAUIUEIU-MWPGUUKDSA-N	n.a.	n.a.	n.a.	1042.53	-3.746	1.937	2.167	21.0	10.0	319.51	18.0	8.0	InChI=1S/C52H82O21/c1-9-23(3)37(56)46(63)69-34-21-66-49(45(44(34)68-26(6)54)72-48-43(62)40(59)38(57)25(5)67-48)71-35-17-28(55)16-27-10-11-29-30(51(27,35)8)13-14-50(7)31(29)18-32-36(50)24(4)52(64,73-32)15-12-22(2)20-65-47-42(61)41(60)39(58)33(19-53)70-47/h10,23-25,28-45,47-49,53,55-62,64H,2,9,11-21H2,1,3-8H3/t23-,24-,25-,28+,29+,30-,31-,32-,33+,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-,45+,47+,48-,49-,50-,51-,52+/m0/s1	GPXZSMWAUIUEIU-MWPGUUKDSA-N	CC[C@H](C)[C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@@H]1C[C@@H](CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]3[C@@H]4[C@H](C)[C@](CCC(=C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)(O)O3)[C@@]12C)O)O
NPC125894	Exiguaflavone B	(2S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one	CHEMBL465402	15735862	438.2	-3.659	3.999	6.367	6.0	3.0	96.22	7.0	3.0	InChI=1S/C26H30O6/c1-14(2)9-10-16(15(3)4)11-17-22(31-5)12-20(29)25-21(30)13-23(32-26(17)25)24-18(27)7-6-8-19(24)28/h6-9,12,16,23,27-29H,3,10-11,13H2,1-2,4-5H3/t16-,23+/m1/s1	COKUCRXLRIRZQM-MWTRTKDXSA-N	CC(=CC[C@H](Cc1c(cc(c2C(=O)C[C@@H](c3c(cccc3O)O)Oc12)O)OC)C(=C)C)C
NPC125898	VRQZMIUIBOFVBQ-ZDUSSCGKSA-N	n.a.	n.a.	n.a.	200.08	-2.806	1.806	2.887	2.0	2.0	40.46	3.0	0.0	InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h13-15H,10-12H2,1H3/t13-/m0/s1	VRQZMIUIBOFVBQ-ZDUSSCGKSA-N	CC#CC#CC#CC#CCC[C@@H](CO)O
NPC125908	DQGZGGZXMOFHLB-UHFFFAOYSA-N	n.a.	n.a.	122371	152.12	-2.236	2.528	2.623	1.0	0.0	12.53	4.0	1.0	InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5,9H,1-2,6-7H2,3-4H3	DQGZGGZXMOFHLB-UHFFFAOYSA-N	C=CC(=C)CCC1C(C)(C)O1
NPC125911	XSBHGNOXKXRKGQ-UHFFFAOYSA-N	n.a.	n.a.	5316855	452.16	-4.557	3.064	4.756	5.0	1.0	76.74	1.0	8.0	InChI=1S/C16H10O8/c1-21-13-5(17)3-7-9-10-8(23-7)4-6(18)14(22-2)12(10)16(20)24-15(19)11(9)13/h3-4,17-18H,1-2H3	XSBHGNOXKXRKGQ-UHFFFAOYSA-N	COc1c(cc2c3c4c(cc(c(c4c(=O)oc(=O)c13)OC)O)o2)O
NPC125920	Eugenitin	5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one	CHEMBL3104955	3083581	220.07	-2.563	1.906	2.443	4.0	1.0	59.67	1.0	2.0	InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3	RGTSAUBIQAKKLC-UHFFFAOYSA-N	COc1cc2oc(C)cc(=O)c2c(c1C)O
NPC125921	KRZGCHYWKCSEMT-RYLXDPBVSA-N	n.a.	n.a.	14757787	264.14	-2.855	1.728	1.418	4.0	1.0	63.6	1.0	2.0	InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,8,10,12-14,17H,3-4,7H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m0/s1	KRZGCHYWKCSEMT-RYLXDPBVSA-N	C/C/1=C\[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](C/C(=C\CC1)/C=O)O
NPC125924	Coryternatine A	5-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid	CHEMBL1209457	46911013	355.11	-2.769	1.255	0.486	7.0	2.0	86.25	3.0	5.0	InChI=1S/C19H17NO6/c21-19(22)17-11(1-2-14-18(17)26-9-23-14)5-13-12-7-16-15(24-8-25-16)6-10(12)3-4-20-13/h1-2,6-7,13,20H,3-5,8-9H2,(H,21,22)/t13-/m0/s1	UZOSDBREZDOHGU-ZDUSSCGKSA-N	c1cc2c(c(c1C[C@H]1c3cc4c(cc3CCN1)OCO4)C(=O)O)OCO2
NPC125935	RJAKLUPHSBOQNU-KYJZBGRDSA-N	n.a.	n.a.	5319977	306.22	-4.439	3.272	3.028	3.0	2.0	49.69	0.0	4.0	InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20?,21?,23?,24-,27-,28?,29?,30?/m0/s1	RJAKLUPHSBOQNU-KYJZBGRDSA-N	CC1(C)CCC2(CC=C3C4(C)CCC5C(C)(C)[C@H](CC[C@]5(C)C4CCC3(C)C2C1)O)CO
NPC125945	WWNYBNQWIHBNIE-UHFFFAOYSA-N	n.a.	n.a.	5315669	580.14	-3.891	-0.286	-0.126	15.0	9.0	249.2	6.0	5.0	InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11,13H,7,10H2,1H3	WWNYBNQWIHBNIE-UHFFFAOYSA-N	CC(CC#CCc1ccccc1)O
NPC125962	YKYJNGIGJFWUTD-HHQWLOFLSA-N	n.a.	n.a.	n.a.	474.41	-4.617	5.047	6.952	3.0	2.0	49.69	6.0	4.0	InChI=1S/C31H54O3/c1-20(10-13-25(32)28(4,5)33)21-14-18-31(8)23-11-12-24-27(2,3)26(34-9)16-17-29(24,6)22(23)15-19-30(21,31)7/h15,20-21,23-26,32-33H,10-14,16-19H2,1-9H3/t20-,21+,23-,24+,25+,26+,29-,30-,31+/m1/s1	YKYJNGIGJFWUTD-HHQWLOFLSA-N	C[C@H](CC[C@@H](C(C)(C)O)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC
NPC125963	LOCVFDBBZXICKW-YTQUADARSA-N	n.a.	n.a.	102283820	310.17	-1.556	2.247	1.915	4.0	1.0	45.47	1.0	5.0	InChI=1S/C19H22N2O2/c1-12(22)19-8-4-9-20-10-7-14-13-5-2-3-6-15(13)21(16(23)11-19)17(14)18(19)20/h2-3,5-6,16,18,23H,4,7-11H2,1H3/t16-,18-,19+/m0/s1	LOCVFDBBZXICKW-YTQUADARSA-N	CC(=O)[C@@]12CCCN3CCc4c5ccccc5n([C@H](C1)O)c4[C@@H]23
NPC125969	ZBTGBOZTIJWBIP-ICPLQIHGSA-N	n.a.	CHEMBL491618	25135580	426.13	-3.981	2.883	3.341	8.0	1.0	100.52	2.0	5.0	InChI=1S/C23H22O8/c1-22(2)6-5-11-13(31-22)7-12(24)18-20(26)19-16(30-21(11)18)10-29-23(19)9-15(28-4)14(27-3)8-17(23)25/h5-9,16,19,24H,10H2,1-4H3/t16-,19+,23+/m1/s1	ZBTGBOZTIJWBIP-ICPLQIHGSA-N	CC1(C)C=Cc2c(cc(c3C(=O)[C@@H]4[C@@H](CO[C@@]54C=C(C(=CC5=O)OC)OC)Oc23)O)O1
NPC125972	YTILFWGKUNLJMX-YMILTQATSA-N	n.a.	n.a.	n.a.	358.13	-1.407	-0.294	-0.317	9.0	4.0	134.91	6.0	2.0	InChI=1S/C16H22O9/c1-7(18)12-9(23-3)4-8(22-2)5-10(12)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3/t11-,13-,14+,15-,16-/m1/s1	YTILFWGKUNLJMX-YMILTQATSA-N	CC(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)OC
NPC125979	HYBIDSYXKTYHCM-BXLXJPJESA-N	n.a.	n.a.	3082428	264.14	-3.399	2.893	2.444	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h8,11,18H,4-7H2,1-3H3/t8-,11+,14+,15+/m1/s1	HYBIDSYXKTYHCM-BXLXJPJESA-N	C[C@@H]1CCC(=O)[C@@H]2C[C@]3(C(=C(C)C(=O)O3)C[C@@]12C)O
NPC125984	NDYYYPQYFPZVNE-PZNKHSRWSA-N	n.a.	n.a.	54676084	954.13	-3.191	0.561	1.037	26.0	17.0	458.34	9.0	7.0	InChI=1S/C42H34O26/c43-16(10-1-17(44)27(50)18(45)2-10)7-15-36(67-39(60)11-3-19(46)28(51)20(47)4-11)37-24(66-42(15)63)9-64-40(61)13-8-23(65-35-14(38(58)59)6-22(49)30(53)34(35)57)31(54)33(56)26(13)25-12(41(62)68-37)5-21(48)29(52)32(25)55/h1-4,6,8,12,15,24,36-37,42,44-57,63H,5,7,9H2,(H,58,59)/t12-,15-,24-,36-,37-,42?/m1/s1	NDYYYPQYFPZVNE-PZNKHSRWSA-N	c1c(cc(c(c1O)O)O)C(=O)C[C@@H]1[C@H]([C@H]2[C@@H](COC(=O)c3cc(c(c(c3C3=C(C(=C(C[C@H]3C(=O)O2)O)O)O)O)O)Oc2c(cc(c(c2O)O)O)C(=O)O)OC1O)OC(=O)c1cc(c(c(c1)O)O)O
NPC125991	(2S)-5,7-Dimethoxy-8-(2S-Hydroxy-3-Methyl-3-Butenyl)-3',4'-Methylenedioxyflavanone	(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one	CHEMBL509889	10905721	412.15	-5.119	3.203	3.39	7.0	1.0	83.45	6.0	4.0	InChI=1S/C23H24O7/c1-12(2)15(24)8-14-19(26-3)10-21(27-4)22-16(25)9-18(30-23(14)22)13-5-6-17-20(7-13)29-11-28-17/h5-7,10,15,18,24H,1,8-9,11H2,2-4H3/t15-,18-/m0/s1	HEQLSVWMTJXPGS-YJBOKZPZSA-N	C=C(C)[C@H](Cc1c(cc(c2C(=O)C[C@@H](c3ccc4c(c3)OCO4)Oc12)OC)OC)O
NPC126002	Ferrugieudesmol	(4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol	CHEMBL508557	11994700	506.41	-5.897	5.933	8.604	2.0	2.0	40.46	3.0	5.0	InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3/t23-,26+,27+,28+,31+,34+,35-/m1/s1	QJDFWYBXQNDEJQ-RPABJFINSA-N	C=C1CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C
NPC126004	IZQSVPBOUDKVDZ-UHFFFAOYSA-M	n.a.	n.a.	25202413	316.06	-3.748	2.262	2.541	7.0	4.0	120.36	2.0	3.0	InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1	IZQSVPBOUDKVDZ-UHFFFAOYSA-M	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)[O-])O)O
NPC12601	QIGJYVCQYDKYDW-CYVWTRJNSA-N	n.a.	n.a.	n.a.	342.12	-0.25	-2.685	-2.571	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12+/m0/s1	QIGJYVCQYDKYDW-CYVWTRJNSA-N	C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]1[C@H]([C@H](CO)O[C@@H]([C@H]1O)O)O)O)O)O)O
NPC126024	LJCYZJMRTBBISC-OOYIDZMOSA-N	n.a.	n.a.	102425914	388.26	-5.33	3.969	5.168	4.0	0.0	52.6	6.0	4.0	InChI=1S/C24H36O4/c1-16-12-23-11-8-21-22(4,20(23)7-6-19(16)13-23)9-5-10-24(21,14-27-17(2)25)15-28-18(3)26/h19-21H,1,5-15H2,2-4H3/t19-,20+,21+,22+,23-/m1/s1	LJCYZJMRTBBISC-OOYIDZMOSA-N	C=C1C[C@]23CC[C@H]4[C@@](C)(CCCC4(COC(=O)C)COC(=O)C)[C@@H]3CC[C@@H]1C2
NPC126027	JYIJIIVLEOETIQ-MQYQWHSLSA-N	n.a.	n.a.	638233	248.19	-1.493	1.977	1.847	3.0	0.0	23.55	0.0	4.0	InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m1/s1	JYIJIIVLEOETIQ-MQYQWHSLSA-N	C1CCN2C[C@H]3C[C@H](CN4[C@H]3CCCC4=O)[C@@H]2C1
NPC126029	(-)-Epicatechin	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	CHEMBL583912	72276	290.08	-2.72	1.243	1.213	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1	PFTAWBLQPZVEMU-UKRRQHHQSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O)O)O
NPC126030	ILQADYOJXHFMOW-IRXDYDNUSA-N	n.a.	n.a.	n.a.	301.13	-3.455	1.004	1.059	5.0	0.0	55.84	4.0	3.0	InChI=1S/C17H19NO4/c1-21-14-4-3-12(9-15(14)22-2)17-6-5-13(20)10-16(17)18(11-19)8-7-17/h3-6,9,11,16H,7-8,10H2,1-2H3/t16-,17-/m0/s1	ILQADYOJXHFMOW-IRXDYDNUSA-N	COc1ccc(cc1OC)[C@]12C=CC(=O)C[C@@H]2N(CC1)C=O
NPC126032	DDZFDKVXEAOLQA-HQSISCBMSA-N	n.a.	n.a.	n.a.	496.25	-4.574	2.792	3.344	7.0	1.0	106.97	5.0	3.0	InChI=1S/C29H36O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-12,14,19,22-23,25,31H,13,15-16H2,1-6H3/b17-12+,18-14+/t19-,22+,23-,25+,29-/m1/s1	DDZFDKVXEAOLQA-HQSISCBMSA-N	C/C/1=C\CC(C)(C)C(=O)C[C@H](/C(=C/[C@H]2[C@H]([C@H](C)C[C@@]2(C1=O)OC(=O)C)OC(=O)c1ccccc1)/C)O
NPC126050	FNSAKXLEFPFZOM-UHFFFAOYSA-N	n.a.	n.a.	84271	183.09	-2.156	1.7	1.406	4.0	2.0	53.71	3.0	1.0	InChI=1S/C9H13NO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,10H2,1-3H3	FNSAKXLEFPFZOM-UHFFFAOYSA-N	COc1cc(c(c(c1)OC)N)OC
NPC126052	YUUBATVWRQNEAM-VVJJFGEOSA-N	n.a.	n.a.	n.a.	568.17	-5.45	3.339	5.3	9.0	4.0	142.75	5.0	6.0	InChI=1S/C33H28O9/c1-40-21-7-3-16(4-8-21)23-12-18-11-19(34)13-24(36)27(18)31(38)28(23)30-32(39)29-25(37)14-20(35)15-26(29)42-33(30)17-5-9-22(41-2)10-6-17/h3-11,13-15,23,28,30,33-37H,12H2,1-2H3/t23-,28-,30+,33+/m1/s1	YUUBATVWRQNEAM-VVJJFGEOSA-N	COc1ccc(cc1)[C@H]1Cc2cc(cc(c2C(=O)[C@H]1[C@H]1C(=O)c2c(cc(cc2O[C@H]1c1ccc(cc1)OC)O)O)O)O
NPC126059	VSDQPXFTDJVJID-BCPVGGSJSA-N	n.a.	n.a.	6441254	423.19	-1.782	0.834	0.888	9.0	1.0	119.44	3.0	2.0	InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5-/t13-,17-,21-/m1/s1	VSDQPXFTDJVJID-BCPVGGSJSA-N	C[C@@H]1C/C(=C\COC(=O)C)/C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@]1(C)O)C2=O
NPC12607	CAGHPRDTHLKFCW-FQEVSTJZSA-N	n.a.	n.a.	92170520	453.03	-6.988	4.06	5.612	5.0	0.0	40.16	3.0	5.0	InChI=1S/C21H18Cl3NO4/c1-26-15-4-3-12-7-14-13-9-17-16(28-10-29-17)8-11(13)5-6-25(14)20(21(22,23)24)18(12)19(15)27-2/h3-4,7-9,20H,5-6,10H2,1-2H3/t20-/m0/s1	CAGHPRDTHLKFCW-FQEVSTJZSA-N	COc1ccc2C=C3c4cc5c(cc4CCN3[C@@H](c2c1OC)C(Cl)(Cl)Cl)OCO5
NPC126081	CWUVZQMWRPJSFS-XZCWTHNNSA-N	n.a.	n.a.	n.a.	312.23	-5.089	4.367	4.824	4.0	0.0	44.76	9.0	1.0	InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b10-9+/t14-,15-,16-,18+/m0/s1	CWUVZQMWRPJSFS-XZCWTHNNSA-N	CC/C=C/[C@H](CC)C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1
NPC12609	XNODZYPOIPVPRF-GWWACGLNSA-N	n.a.	n.a.	11028369	596.47	-4.941	4.602	7.878	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29?,30+,31-,32+,33-,34-/m0/s1	XNODZYPOIPVPRF-GWWACGLNSA-N	CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H]([C@@H](CCCCC(CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O)O1)O
NPC126101	Ferruginene B	(5aS,6S,9R,9aR)-9-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol	CHEMBL1775032	52951887	358.21	-3.667	3.034	3.742	4.0	3.0	69.92	4.0	3.0	InChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/b9-6+/t15-,18+,20-,22-/m0/s1	ZOCFYPAYCMVCQS-QOACGZPJSA-N	Cc1cc(c2c(c1)O[C@H]1[C@@H]2[C@@H](CC[C@]1(C)O)C(=C)C/C=C/C(C)(C)O)O
NPC126102	HAXXAUGQIKCLFE-YOVANRTCSA-N	n.a.	n.a.	50908029	790.45	-3.884	3.03	3.649	13.0	6.0	209.51	10.0	6.0	InChI=1S/C29H38O7/c1-25-14-15-28(17-24(32)34-19-28)36-26(25,2)16-22(27(3)21(25)10-7-13-29(27,33)18-30)35-23(31)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,21-22,30,33H,7,10,13-19H2,1-3H3/b12-11+/t21-,22+,25-,26+,27+,28+,29+/m1/s1	HAXXAUGQIKCLFE-YOVANRTCSA-N	C[C@@]12CC[C@@]3(CC(=O)OC3)O[C@@]2(C)C[C@@H]([C@]2(C)[C@@H]1CCC[C@@]2(CO)O)OC(=O)/C=C/c1ccccc1
NPC126106	XAUWJGQEHRUDEM-IEKHAQANSA-O	n.a.	n.a.	101930173	681.17	-3.072	-0.302	-0.17	18.0	10.0	293.89	11.0	5.0	InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1/t18-,19-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1	XAUWJGQEHRUDEM-IEKHAQANSA-O	c1cc(ccc1c1c(cc2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O2)O)O)O)O)[o+]1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC12611	DUIOKRXOKLLURE-UHFFFAOYSA-N	n.a.	n.a.	13700	206.17	-4.418	4.248	5.376	1.0	1.0	20.23	7.0	1.0	InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3	DUIOKRXOKLLURE-UHFFFAOYSA-N	CCCCCCCCc1ccccc1O
NPC126131	SUGCCWKDSPUMMB-RMKNXTFCSA-N	n.a.	n.a.	11220169	220.11	-2.558	1.106	1.288	3.0	2.0	57.53	3.0	2.0	InChI=1S/C18H16O4/c1-2-3-12-4-7-16(19)14(10-12)15-11-13(5-8-17(15)20)6-9-18(21)22/h2,4-11,19-20H,1,3H2,(H,21,22)/p-1/b9-6+	SUGCCWKDSPUMMB-RMKNXTFCSA-N	C=CCc1ccc(c(c1)c1cc(ccc1O)/C=C/C(=O)O)[O-]
NPC126134	USNPULRDBDVJAO-NXPCSQLISA-O	n.a.	n.a.	44256716	595.17	-2.84	0.396	-0.263	15.0	10.0	250.52	6.0	5.0	InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m0/s1	USNPULRDBDVJAO-NXPCSQLISA-O	CC1[C@@H]([C@@H](C([C@H](OCC2[C@H](C(C([C@H](Oc3cc4c(cc(cc4[o+]c3c3ccc(c(c3)O)O)O)O)O2)O)O)O)O1)O)O)O
NPC126136	GHZVTIKGATYJRL-WZRMTEHQSA-N	n.a.	n.a.	60200847	398.19	-2.43	0.77	0.649	8.0	4.0	133.52	0.0	3.0	InChI=1S/C20H30O8/c1-9-11-5-7-19(3,25)16(22)14-12(10(2)18(24)28-14)6-8-20(4,26)15(21)13(11)27-17(9)23/h10-16,21-22,25-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15-,16-,19+,20+/m1/s1	GHZVTIKGATYJRL-WZRMTEHQSA-N	C=C1[C@H]2CC[C@@](C)([C@@H]([C@@H]3[C@H](CC[C@@](C)([C@@H]([C@H]2OC1=O)O)O)[C@@H](C)C(=O)O3)O)O
NPC126140	LGMGIUVWEZJWJS-OHLVZGNVSA-N	n.a.	n.a.	52937892	349.13	-3.905	2.541	2.58	5.0	1.0	59.0	2.0	5.0	InChI=1S/C21H19NO4/c1-2-5-16(23)22-9-8-12-10-15-21(26-11-25-15)18-13-6-3-4-7-14(13)20(24)19(22)17(12)18/h2-7,10,19-20,24H,8-9,11H2,1H3/b5-2+/t19-,20-/m1/s1	LGMGIUVWEZJWJS-OHLVZGNVSA-N	C/C=C/C(=O)N1CCc2cc3c(c4-c5ccccc5[C@H]([C@H]1c24)O)OCO3
NPC126142	AJUXWMBUYRRTJS-YFAMFGMBSA-N	n.a.	n.a.	101620741	756.43	-2.966	2.094	1.505	14.0	9.0	236.06	11.0	6.0	InChI=1S/C39H64O14/c1-17(2)10-20(42)11-18(3)29-25(51-37-35(49)33(47)31(45)27(16-41)53-37)14-23-28-22(7-9-39(23,29)5)38(4)8-6-21(12-19(38)13-24(28)43)50-36-34(48)32(46)30(44)26(15-40)52-36/h13,17-18,21-37,40-41,43-49H,6-12,14-16H2,1-5H3/t18-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+/m1/s1	AJUXWMBUYRRTJS-YFAMFGMBSA-N	CC(C)CC(=O)C[C@@H](C)[C@H]1[C@H](C[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@@H]3O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC126146	CDLANTQZSUXRAX-UHFFFAOYSA-N	n.a.	n.a.	101863726	376.15	-2.995	2.138	1.6	7.0	5.0	119.61	5.0	3.0	InChI=1S/C20H24O7/c1-26-19-8-12(7-17(24)20(19)25)18-10-13(21)9-14(27-18)4-2-11-3-5-15(22)16(23)6-11/h3,5-8,13-14,18,21-25H,2,4,9-10H2,1H3	CDLANTQZSUXRAX-UHFFFAOYSA-N	COc1cc(cc(c1O)O)C1CC(CC(CCc2ccc(c(c2)O)O)O1)O
NPC126147	Mimengoside C	(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL525972	44566639	1088.58	-3.308	1.087	1.063	22.0	14.0	357.06	12.0	9.0	InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,27-48,55-68H,11-22H2,1-8H3/t23-,24+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1	NGKWNCMSRYLUCM-YFQSRCFUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H]([C@@H](C)O[C@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC2=C4CC(C)(C)CC[C@]4(CO)[C@H](C[C@@]32C)O)[C@]1(C)CO)O)O)O)O
NPC126156	11Alpha,13-Dihydroarnifolin	[(1S,3aR,5R,5aS,6S,8aR,9S,9aR)-6-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate	CHEMBL509147	44559335	364.19	-2.678	1.799	1.484	6.0	1.0	89.9	3.0	3.0	InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-15-11(4)19(24)25-13(15)7-10(3)16-12(21)8-14(22)20(16,17)5/h6,10-13,15-17,21H,7-8H2,1-5H3/b9-6+/t10-,11+,12+,13-,15-,16-,17+,20-/m1/s1	GLHMGBSDKSSHQL-KQCUBUPESA-N	C/C=C(/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C[C@@H]3O)C)OC(=O)[C@H]2C)\C
NPC126173	MZPDTOMKQCMETI-BJMVGYQFSA-N	n.a.	n.a.	5365898	138.14	-4.449	4.22	4.647	0.0	0.0	0.0	3.0	0.0	InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+	MZPDTOMKQCMETI-BJMVGYQFSA-N	C/C=C(\C)/CCC=C(C)C
NPC126191	MWWKPIIWLZOHJI-UYJJNELGSA-N	n.a.	n.a.	15628134	430.22	-1.844	1.117	0.434	9.0	5.0	145.91	4.0	4.0	InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1	MWWKPIIWLZOHJI-UYJJNELGSA-N	C[C@H]1[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)[C@@H]3[C@H]2OC1=O)O
NPC126194	VMNHMZPQGFCPAY-LSJKOJEGSA-N	n.a.	n.a.	n.a.	694.32	-4.124	1.202	1.472	14.0	6.0	214.2	18.0	4.0	InChI=1S/C35H50O14/c1-19(11-14-36)7-5-9-21(3)31(42)44-15-12-20(2)8-6-10-22(4)32(43)46-18-35-25-23(26(38)30(35)49-35)13-16-45-33(25)48-34-29(41)28(40)27(39)24(17-37)47-34/h9-13,16,23-30,33-34,36-41H,5-8,14-15,17-18H2,1-4H3/b19-11-,20-12+,21-9+,22-10+/t23-,24+,25-,26-,27+,28-,29+,30-,33-,34-,35+/m0/s1	VMNHMZPQGFCPAY-LSJKOJEGSA-N	C/C(=C/CO)/CC/C=C(\C)/C(=O)OC/C=C(\C)/CC/C=C(\C)/C(=O)OC[C@@]12[C@H]3[C@H](C=CO[C@H]3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]([C@@H]1O2)O
NPC126200	QMPHZIPNNJOWQI-GDDAOPKQSA-N	n.a.	n.a.	5281762	336.08	-1.221	0.507	0.661	8.0	4.0	141.36	5.0	2.0	InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1	QMPHZIPNNJOWQI-GDDAOPKQSA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)O)[O-]
NPC126206	Arteminorin D	(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoic acid	CHEMBL3088129	44178673	358.11	-4.11	1.789	2.08	7.0	3.0	105.45	5.0	3.0	InChI=1S/C19H18O7/c1-24-15-9-12(4-5-13(15)21)19-17(10-20)25-16-8-11(3-7-18(22)23)2-6-14(16)26-19/h2-9,17,19-21H,10H2,1H3,(H,22,23)/b7-3+/t17-,19-/m1/s1	MDAPOPYYLXOSPU-GHAAFOEMSA-N	OC[C@H]1Oc2cc(/C=C/C(=O)O)ccc2O[C@@H]1c1ccc(c(c1)OC)O
NPC126211	Normorphine	(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol	CHEMBL1227	5462508	271.12	-2.882	0.469	-0.247	4.0	3.0	61.72	0.0	5.0	InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1	ONBWJWYUHXVEJS-ZTYRTETDSA-N	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O
NPC126220	KRXLVSZOLMEYHF-SUOLFYLESA-N	n.a.	n.a.	10066093	344.16	-3.638	3.783	3.197	5.0	0.0	61.83	10.0	1.0	InChI=1S/C20H24O5/c1-5-15(3)19(21)25-14-17(6-2)20(22)24-13-7-8-16-9-11-18(23-4)12-10-16/h5-12H,13-14H2,1-4H3/b8-7+,15-5-,17-6-	KRXLVSZOLMEYHF-SUOLFYLESA-N	C/C=C(/C)\C(=O)OC/C(=C/C)/C(=O)OC/C=C/c1ccc(cc1)OC
NPC126224	UNCDMWKTFLUPHZ-UHFFFAOYSA-N	n.a.	n.a.	373677	400.26	-2.704	0.814	5.896	4.0	0.0	68.28	8.0	1.0	InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3	UNCDMWKTFLUPHZ-UHFFFAOYSA-N	CC(=CCC1=C(C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C1O)C(=O)C(C)C)O)C
NPC126234	LPFQFJKAHSGCFJ-LJIKAXRCSA-N	n.a.	n.a.	45359937	210.16	-4.476	3.926	4.021	2.0	0.0	26.3	9.0	0.0	InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16-,18+,19+,20+,21+,22-/m1/s1	LPFQFJKAHSGCFJ-LJIKAXRCSA-N	COc1cc(/C=C/CO)cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)OC
NPC126240	KGEKLUUHTZCSIP-WFCWDVHWSA-N	n.a.	n.a.	44630108	196.15	-3.62	3.501	3.607	2.0	0.0	26.3	2.0	2.0	InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12?/m1/s1	KGEKLUUHTZCSIP-WFCWDVHWSA-N	CC(=O)O[C@H]1C[C@H]2CCC1(C)C2(C)C
NPC126243	LNCSXXRCEFAYFK-XNTDXEJSSA-N	n.a.	n.a.	6443896	400.19	-4.197	3.054	2.981	6.0	0.0	63.22	9.0	2.0	InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+	LNCSXXRCEFAYFK-XNTDXEJSSA-N	C=CCC1=CC(/C(=C/c2cc(c(c(c2)OC)OC)OC)/C)(C(=CC1=O)OC)OC
NPC126245	CXGTZEJDCYHXKR-UHFFFAOYSA-N	n.a.	n.a.	n.a.	218.06	-2.862	1.503	1.576	4.0	0.0	56.51	2.0	2.0	InChI=1S/C12H10O4/c1-7-10(15-8(2)13)5-3-9-4-6-11(14)16-12(7)9/h3-6H,1-2H3	CXGTZEJDCYHXKR-UHFFFAOYSA-N	Cc1c(ccc2ccc(=O)oc12)OC(=O)C
NPC126248	11Beta,13-Dihydro-3-Epizaluzanin C	(3S,3aS,6aR,8R,9aR,9bS)-8-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one	CHEMBL518008	44559655	248.14	-2.896	2.081	1.729	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-14,16H,1,3-6H2,2H3/t8-,10-,11-,12+,13-,14-/m0/s1	DOTNUPYMOWSLMW-WWTHEZKUSA-N	C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@H](C3=C)O)OC(=O)[C@H]2C
NPC126250	RCEJCSULJQNRQQ-YFKPBYRVSA-N	n.a.	n.a.	642159	83.07	-0.913	1.04	1.239	1.0	0.0	23.79	1.0	0.0	InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1	RCEJCSULJQNRQQ-YFKPBYRVSA-N	CC[C@H](C)C#N
NPC126261	MLUGBBQKDYWKOJ-QROIDDNHSA-N	n.a.	n.a.	21597411	548.41	-4.752	5.044	5.641	6.0	4.0	99.38	7.0	5.0	InChI=1S/C33H56O6/c1-19(7-8-20(2)31(3,4)37)24-11-12-25-23-10-9-21-17-22(39-30-29(36)28(35)27(34)18-38-30)13-15-32(21,5)26(23)14-16-33(24,25)6/h9,19-20,22-30,34-37H,7-8,10-18H2,1-6H3/t19-,20+,22+,23+,24-,25+,26+,27-,28-,29+,30+,32+,33-/m1/s1	MLUGBBQKDYWKOJ-QROIDDNHSA-N	C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O
NPC126271	RYQABBMOWVCVPW-GWDYSJTMSA-N	n.a.	n.a.	n.a.	654.27	-3.452	1.926	6.433	12.0	7.0	211.28	12.0	3.0	InChI=1S/C15H20O3/c1-9-5-4-6-15(3)13(18-15)8-11-10(2)14(16)17-12(11)7-9/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15-/m1/s1	RYQABBMOWVCVPW-GWDYSJTMSA-N	C/C/1=C\CC[C@]2(C)[C@H](C[C@@H]3C(=C)C(=O)O[C@@H]3C1)O2
NPC126284	Oliveroline	n.a.	CHEMBL221034	12444634	295.12	-3.087	2.516	2.19	4.0	1.0	41.93	0.0	5.0	InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17-/m0/s1	NVMGTUCOAQKLLO-IRXDYDNUSA-N	CN1CCc2c3[C@H]1[C@@H](O)c1ccccc1c3c1c(c2)OCO1
NPC126291	PHYSWDUDIPIMOO-UHFFFAOYSA-N	n.a.	CHEMBL3581376	n.a.	538.16	-6.612	3.746	6.831	8.0	4.0	117.84	5.0	6.0	InChI=1S/C32H26O8/c1-37-25-13-23(35)29(19-7-5-17-15(27(19)25)9-11-21(33)31(17)39-3)30-20-8-6-18-16(10-12-22(34)32(18)40-4)28(20)26(38-2)14-24(30)36/h5-14,33-36H,1-4H3	PHYSWDUDIPIMOO-UHFFFAOYSA-N	COc1cc(O)c(c2c1c1ccc(c(c1cc2)OC)O)c1c(O)cc(c2c1ccc1c2ccc(c1OC)O)OC
NPC126293	L-Mimosine	(2S)-2-azaniumyl-3-(3-hydroxy-4-oxopyridin-1-yl)propanoate	CHEMBL245416	6971294;440473	198.06	-1.395	-1.001	-3.026	6.0	4.0	105.55	3.0	1.0	InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1	WZNJWVWKTVETCG-YFKPBYRVSA-N	c1cn(C[C@@H](C(=O)O)N)cc(c1=O)O
NPC12633	ILVCMPNWTZNQMO-NSCUHMNNSA-N	n.a.	n.a.	5471110	254.09	-5.185	3.876	3.737	3.0	0.0	27.69	3.0	3.0	InChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3/b3-2+	ILVCMPNWTZNQMO-NSCUHMNNSA-N	COc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
NPC126346	NACBYUYHTLUWAI-UHFFFAOYSA-N	n.a.	n.a.	5320118	370.11	-3.591	1.93	3.797	7.0	5.0	131.36	3.0	3.0	InChI=1S/C20H18O7/c1-9(2)3-4-10-11(5-6-13(21)17(10)24)20-19(26)18(25)12-7-14(22)15(23)8-16(12)27-20/h3,5-8,21-24,26H,4H2,1-2H3	NACBYUYHTLUWAI-UHFFFAOYSA-N	CC(=CCc1c(ccc(c1O)O)c1c(c(=O)c2cc(c(cc2o1)O)O)O)C
NPC126354	ACEINLBBVANKBR-YJPIXGPWSA-N	n.a.	n.a.	10792035	720.21	-9.567	4.308	7.652	11.0	0.0	97.39	4.0	12.0	InChI=1S/C28H38O9/c1-13-18-9-19(34-14(2)29)23-27(8)11-21(36-16(4)31)25(37-17(5)32)26(6,7)22(27)20(35-15(3)30)12-28(23,10-18)24(13)33/h18-23,25H,1,9-12H2,2-8H3/t18-,19+,20+,21+,22-,23+,25+,27-,28+/m1/s1	ACEINLBBVANKBR-YJPIXGPWSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)C[C@@H]([C@@H](C(C)(C)[C@H]4[C@H](C[C@]3(C2)C1=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC126365	QPSJLGLIEYKXFK-UHFFFAOYSA-N	n.a.	n.a.	n.a.	312.09	-7.487	3.476	4.021	4.0	0.0	51.96	1.0	5.0	InChI=1S/C20H12N2O2/c23-11-13-5-3-6-15-16(13)9-18-19-14(10-22(18)20(15)24)8-12-4-1-2-7-17(12)21-19/h1-9,11H,10H2	QPSJLGLIEYKXFK-UHFFFAOYSA-N	c1ccc2c(c1)cc1Cn3c(-c1n2)cc1c(cccc1c3=O)C=O
NPC126368	YAQHBZWQFWXJOL-CORIIIEPSA-N	n.a.	n.a.	n.a.	222.2	-3.419	3.956	3.93	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3/t11-,13-,15+/m0/s1	YAQHBZWQFWXJOL-CORIIIEPSA-N	C[C@H]1CCC[C@]2(C)CCC(=C[C@@H]12)C(C)(C)O
NPC126393	OPXQVWKPFYXUQZ-QXPOBEJSSA-N	n.a.	n.a.	n.a.	638.3	-3.318	3.497	4.859	9.0	0.0	81.68	4.0	8.0	InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40+/m0/s1	OPXQVWKPFYXUQZ-QXPOBEJSSA-N	CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CC[N@]1(=O)C)cc(c(c2O3)OC)OC)OC
NPC126395	VEFQDSXSELSHMX-HFZONFCBSA-N	n.a.	n.a.	101136463	350.21	-3.525	2.336	2.182	5.0	3.0	90.29	0.0	4.0	InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7+/t11-,12?,13?,14?,15-,17+,19?,20+/m0/s1	VEFQDSXSELSHMX-HFZONFCBSA-N	C/C/1=C\C2C(CCC3(CO3)[C@@H](C3[C@H]([C@@H](C)C[C@@]3(C1=O)O)O)O)C2(C)C
NPC126396	VRSGYUIZSVSWIY-UHFFFAOYSA-N	n.a.	n.a.	563197	358.11	-4.061	2.826	3.017	7.0	1.0	87.36	5.0	3.0	InChI=1S/C15H24/c1-12(2)6-5-7-14-11-8-10(13(14,3)4)9-15(11,12)14/h10-11H,5-9H2,1-4H3	VRSGYUIZSVSWIY-UHFFFAOYSA-N	CC1(C)CCCC23C4CC(CC134)C2(C)C
NPC12640	Grifolin	5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol	CHEMBL487804	5372312	328.24	-4.079	5.039	6.676	2.0	2.0	40.46	8.0	1.0	InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+	PZHNKNRPGLTZPO-VZRGJMDUSA-N	CC(=CCC/C(=C/CC/C(=C/Cc1c(cc(C)cc1O)O)/C)/C)C
NPC126405	Schisantherin B	n.a.	CHEMBL490308	6438572	514.22	-4.801	3.312	4.041	9.0	1.0	101.91	7.0	4.0	InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1	BKGUPIVDQHHVMV-RZGKOBFOSA-N	C/C=C(/C)\C(=O)O[C@H]1c2cc(c(c(c2-c2c(C[C@H](C)[C@]1(C)O)cc1c(c2OC)OCO1)OC)OC)OC
NPC126409	(+)-Medioresinol	4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol	CHEMBL376507	181681	388.15	-4.106	2.704	2.555	7.0	2.0	86.61	5.0	4.0	InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1	VJOBNGRIBLNUKN-BMHXQBNDSA-N	COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O
NPC12641	Lespeflorin G8	(6aR,11aR)-3,9-dimethoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol	CHEMBL550774	25242997	368.16	-4.298	3.943	5.683	5.0	1.0	57.15	4.0	4.0	InChI=1S/C22H24O5/c1-12(2)5-7-15-21-16(10-18(23)22(15)25-4)17-11-26-19-9-13(24-3)6-8-14(19)20(17)27-21/h5-6,8-10,17,20,23H,7,11H2,1-4H3/t17-,20-/m0/s1	KSFWNDOCIUMRTJ-PXNSSMCTSA-N	COc1c(O)cc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1ccc(c2)OC
NPC126410	OSYJLXUUZYSFTC-OTFYASLDSA-N	n.a.	n.a.	442019	628.16	-2.445	-0.341	-1.339	17.0	11.0	285.75	7.0	5.0	InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1	OSYJLXUUZYSFTC-OTFYASLDSA-N	C=C1C[C@]23C[C@H]1[C@H](C[C@H]2[C@]1(C)CCC[C@]2(C)[C@H]1[C@H]([C@@H]3O)OC2=O)O
NPC126424	NRJVOXUCVMTVSZ-DYXWJJEUSA-N	n.a.	n.a.	n.a.	385.15	-2.757	2.679	1.732	7.0	1.0	69.62	2.0	5.0	InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1	NRJVOXUCVMTVSZ-DYXWJJEUSA-N	CN1CCc2cc(c(cc2[C@H]2[C@H]1c1ccc3c(c1[C@@H](OC)O2)OCO3)O)OC
NPC126442	UDCRDQXRAIZJAO-WPCMGHOJSA-N	n.a.	n.a.	n.a.	377.22	-3.963	2.923	3.397	6.0	2.0	88.16	11.0	3.0	InChI=1S/C21H31NO5/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-15-14-21(27-20(15)25)17(23)13-12-16-19(21)26-16/h10-13,15-16,19-20,25H,2-9,14H2,1H3,(H,22,24)/t15-,16-,19-,20+,21+/m0/s1	UDCRDQXRAIZJAO-WPCMGHOJSA-N	CCCCCCCCCC=CC(=N[C@H]1C[C@]2(C(=O)C=C[C@H]3[C@@H]2O3)O[C@H]1O)O
NPC126446	RWAKIPFJHIOZAN-LRDNONRASA-N	n.a.	n.a.	n.a.	374.14	-3.95	1.778	1.705	7.0	3.0	105.45	6.0	3.0	InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14+,20+/m0/s1	RWAKIPFJHIOZAN-LRDNONRASA-N	COc1cc(ccc1O)C(=O)[C@@H]1CO[C@H](c2ccc(c(c2)OC)O)[C@H]1CO
NPC126449	YYGZDEFJEWISCO-HDTSTAKGSA-N	n.a.	n.a.	5321616	313.2	-4.469	1.818	1.955	3.0	2.0	52.82	0.0	7.0	InChI=1S/C20H27NO2/c1-11-12-8-13-15-19-6-3-5-17(2,10-21-15)14(19)4-7-18(13,16(11)22)20(19,23)9-12/h10,12-16,22-23H,1,3-9H2,2H3/t12?,13?,14?,15?,16-,17+,18?,19?,20+/m1/s1	YYGZDEFJEWISCO-HDTSTAKGSA-N	C=C1C2CC3C4C56CCC[C@@](C)(C=N4)C5CCC3([C@@H]1O)[C@]6(C2)O
NPC126458	Hookerianamide I	N-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide	CHEMBL503323	44587245	450.36	-4.589	4.79	6.419	3.0	1.0	32.34	5.0	5.0	InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1	NISGMKNSSUMSSN-IBWRYCSWSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C(=O)c1ccccc1)NC
NPC126462	PIBYCTCUYUVYMR-YWSVLGKHSA-N	n.a.	n.a.	101084558	958.51	-2.618	1.928	1.522	19.0	12.0	315.21	12.0	8.0	InChI=1S/C48H78O19/c1-21(2)22-9-14-48(43(61)67-42-39(60)36(57)33(54)26(65-42)19-62-40-37(58)34(55)31(52)24(17-49)63-40)16-15-46(5)23(30(22)48)7-8-28-44(3)12-11-29(45(4,20-51)27(44)10-13-47(28,46)6)66-41-38(59)35(56)32(53)25(18-50)64-41/h22-42,49-60H,1,7-20H2,2-6H3/t22-,23+,24+,25+,26+,27+,28+,29?,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,44-,45-,46+,47+,48-/m0/s1	PIBYCTCUYUVYMR-YWSVLGKHSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]12)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC126471	VCEBYLMAPKBSMV-WDXVEXMESA-N	n.a.	n.a.	n.a.	395.23	-3.234	2.721	2.653	7.0	1.0	85.3	10.0	2.0	InChI=1S/C21H33NO6/c1-7-14(4)19(23)28-17-9-11-22-10-8-16(18(17)22)12-27-20(24)21(25,13(2)3)15(5)26-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15-,17+,18-,21-/m1/s1	VCEBYLMAPKBSMV-WDXVEXMESA-N	C/C=C(/C)\C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](C(C)C)([C@@H](C)OC)O)[C@H]12
NPC126475	KAGMDUVDNXNTNK-UHFFFAOYSA-N	n.a.	n.a.	5317658	326.12	-3.616	2.937	4.508	5.0	2.0	79.9	3.0	3.0	InChI=1S/C19H18O5/c1-10(2)7-8-11-9-12-17(22)15-13(20)5-4-6-14(15)24-18(12)19(23-3)16(11)21/h4-7,9,20-21H,8H2,1-3H3	KAGMDUVDNXNTNK-UHFFFAOYSA-N	CC(=CCc1cc2c(=O)c3c(cccc3oc2c(c1O)OC)O)C
NPC126481	Lycoparin C	n.a.	CHEMBL455781	44586221	258.14	-2.381	0.361	-0.172	4.0	4.0	79.11	2.0	3.0	InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19)/t10-,11+,15+/m0/s1	KKOQTAOXNQUZKU-FIXISWKDSA-N	C=C[C@@H]1[C@H]2C=C(C[C@]1(N)c1c(C2)nc(cc1)O)CO
NPC126482	POOYEBUPLHDWHD-PMCWLVPMSA-N	n.a.	n.a.	n.a.	484.39	-6.075	5.175	6.352	3.0	1.0	46.53	7.0	4.0	InChI=1S/C32H52O3/c1-21(2)11-10-12-22(3)32(34)20-19-31(9)26(32)14-13-25-29(7)17-16-27(35-23(4)33)28(5,6)24(29)15-18-30(25,31)8/h24-27,34H,1,3,10-20H2,2,4-9H3/t24-,25+,26-,27-,29-,30+,31+,32-/m0/s1	POOYEBUPLHDWHD-PMCWLVPMSA-N	C=C(C)CCCC(=C)[C@]1(CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)OC(=O)C)O
NPC12649	5-Methoxycanthinone	n.a.	CHEMBL508649	259218	250.07	-3.789	3.07	2.369	4.0	0.0	43.6	1.0	4.0	InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3	TXEFUSAHPIYZHD-UHFFFAOYSA-N	COc1cc2nccc3c2n(c1=O)c1ccccc31
NPC126492	DRMMGUOJBQDCMO-LJDQNPOQSA-N	n.a.	CHEMBL1083629	46891355	379.25	-6.489	4.611	5.704	3.0	0.0	31.23	2.0	5.0	InChI=1S/C25H33NO2/c1-16(27)28-22-11-12-24(4)20(23(22,2)3)10-13-25(5)21(24)15-18-14-17-8-6-7-9-19(17)26(18)25/h6-9,14,20-22H,10-13,15H2,1-5H3/t20-,21+,22-,24-,25+/m0/s1	DRMMGUOJBQDCMO-LJDQNPOQSA-N	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2Cc2cc4ccccc4n32)C1(C)C
NPC126496	DTDBCOVIELLDPH-YBZJWKORSA-N	n.a.	n.a.	11131140	324.12	-1.399	-0.497	-0.11	7.0	5.0	119.61	5.0	1.0	InChI=1S/C16H20O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5-8,12-21H,9-11H2/b7-5+,8-6+/t12-,13-,14+,15-,16-/m1/s1	DTDBCOVIELLDPH-YBZJWKORSA-N	C(#C/C=C/CO)C#C/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC126503	UMVIJKMALQMIIB-MPDWGWIWSA-N	n.a.	n.a.	11392987	318.22	-3.402	2.163	1.896	3.0	1.0	54.37	2.0	4.0	InChI=1S/C20H30O3/c1-17(12-21)6-3-7-18(2)14(17)4-8-19-10-16(23)20(11-19,13-22)9-5-15(18)19/h12,14-15,22H,3-11,13H2,1-2H3/t14-,15+,17+,18-,19+,20+/m1/s1	UMVIJKMALQMIIB-MPDWGWIWSA-N	C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@]13CC(=O)[C@@](CC[C@@H]23)(C1)CO)C=O
NPC126509	SFIQHFBITUEIBP-UHFFFAOYSA-N	n.a.	n.a.	96291	158.17	-3.059	3.759	3.515	1.0	1.0	20.23	5.0	0.0	InChI=1S/C10H22O/c1-8(2)5-6-10(7-11)9(3)4/h8-11H,5-7H2,1-4H3	SFIQHFBITUEIBP-UHFFFAOYSA-N	CC(C)CCC(CO)C(C)C
NPC126516	Scopadulciol	n.a.	CHEMBL508227	44559641	424.26	-5.023	3.834	4.706	4.0	1.0	63.6	4.0	5.0	InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24+,25-,26-,27-/m0/s1	CFPMRJFTBKYCRR-FHEPDVDLSA-N	C[C@@]12CC[C@]3(C1)[C@@H](C[C@H]([C@H]1[C@@](C)(CCC[C@]31C)CO)OC(=O)c1ccccc1)CC2=O
NPC126519	Nornuciferine	1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline	CHEMBL36496	624491	281.14	-1.808	2.799	2.757	3.0	1.0	30.49	2.0	4.0	InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3	QQKAHDMMPBQDAC-UHFFFAOYSA-N	COc1cc2CCNC3Cc4ccccc4-c(c23)c1OC
NPC126523	HUIKFGYKROOMLM-LZYBPNLTSA-N	n.a.	n.a.	5317258	382.18	-5.574	4.354	5.443	5.0	0.0	61.81	8.0	3.0	InChI=1S/C23H26O5/c1-5-25-17(12-15(2)3)13-16(4)8-10-27-23-18-6-7-22(24)28-21(18)14-20-19(23)9-11-26-20/h6-9,11-12,14,17H,5,10,13H2,1-4H3/b16-8+	HUIKFGYKROOMLM-LZYBPNLTSA-N	CCOC(C=C(C)C)C/C(=C/COc1c2ccc(=O)oc2cc2c1cco2)/C
NPC126525	NOPJKUNZSJEAIR-UWVLIZAUSA-N	n.a.	n.a.	n.a.	516.27	-4.268	2.774	3.535	8.0	3.0	121.89	3.0	7.0	InChI=1S/C29H40O8/c1-14-10-17(34-24(14)32)23(31)15(2)16-11-21-29(36-21)19-7-6-18-25(3,4)35-20-12-22(30)37-28(18,20)13-27(19,33)9-8-26(16,29)5/h10,15-21,23,31,33H,6-9,11-13H2,1-5H3/t15-,16+,17-,18-,19-,20+,21-,23-,26+,27-,28+,29-/m0/s1	NOPJKUNZSJEAIR-UWVLIZAUSA-N	CC1=C[C@@H]([C@H]([C@@H](C)[C@H]2C[C@H]3[C@]4([C@H]5CC[C@H]6C(C)(C)O[C@@H]7CC(=O)O[C@]67C[C@]5(CC[C@]24C)O)O3)O)OC1=O
NPC126533	QHMVDJGMBDTIEY-DHMWGJHJSA-N	n.a.	n.a.	189528	266.15	-2.351	0.584	0.458	4.0	2.0	74.6	3.0	2.0	InChI=1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/p-1/t11-,12+,14+,15+/m1/s1	QHMVDJGMBDTIEY-DHMWGJHJSA-N	C=C([C@@H]1CC[C@@]2(C)CC[C@@H]([C@]2(C1)C(=O)C)O)C(=O)[O-]
NPC126534	Panduratin A	(2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone	CHEMBL379110	6483648	406.21	-3.788	4.459	7.12	4.0	2.0	66.76	6.0	3.0	InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1	LYDZCXVWCFJAKQ-ZFGGDYGUSA-N	COc1cc(O)c(c(c1)O)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C
NPC126536	ZWZOJVXHAOTSDM-RCUQFMMVSA-N	n.a.	n.a.	102354850	340.13	-4.687	2.256	3.371	5.0	0.0	65.74	1.0	5.0	InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17-,18+,19-/m0/s1	ZWZOJVXHAOTSDM-RCUQFMMVSA-N	C=CC[C@@]12CC=CC(=O)[C@]2(O)O[C@@H]([C@@H]1C)c1ccc2c(c1)OCO2
NPC126548	ZSECDNBADLTTJC-ROUUACIJSA-N	n.a.	n.a.	13939342	400.15	-4.93	3.185	3.455	7.0	1.0	83.45	9.0	4.0	InChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3/t17-,18-/m0/s1	ZSECDNBADLTTJC-ROUUACIJSA-N	CC(=O)OC[C@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)CO
NPC126551	ZRHARBKDIUSDGP-WAFYAVBRSA-N	n.a.	n.a.	n.a.	644.28	-4.683	2.154	3.345	12.0	2.0	168.03	8.0	6.0	InChI=1S/C34H44O12/c1-8-16(2)27(38)30(39)45-29-28-26(32(6)21-12-24(36)42-15-31(21,5)46-25(37)13-22(32)44-28)17(3)34(40)23(43-18(4)35)11-20(33(29,34)7)19-9-10-41-14-19/h9-10,14,16,20-23,26-29,38,40H,3,8,11-13,15H2,1-2,4-7H3/t16-,20-,21+,22+,23+,26-,27-,28-,29+,31-,32-,33-,34-/m1/s1	ZRHARBKDIUSDGP-WAFYAVBRSA-N	CC[C@@H](C)[C@H](C(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@]3([C@H](C[C@H](c4ccoc4)[C@]13C)OC(=O)C)O)[C@]1(C)[C@H]3CC(=O)OC[C@@]3(C)OC(=O)C[C@@H]1O2)O
NPC126556	Jerantinine C	n.a.	CHEMBL524639	25058084	396.17	-3.477	1.565	1.472	7.0	1.0	88.43	4.0	5.0	InChI=1S/C22H24N2O5/c1-4-21-6-5-17(26)24-8-7-22(20(21)24)13-9-15(25)16(28-2)10-14(13)23-18(22)12(11-21)19(27)29-3/h5-6,9-10,20,23,25H,4,7-8,11H2,1-3H3/t20-,21-,22-/m0/s1	AMYRFECRZHSHRT-FKBYEOEOSA-N	CC[C@]12C=CC(=O)N3CC[C@@]4(c5cc(c(cc5NC4=C(C1)C(=O)OC)OC)O)[C@H]23
NPC12656	Strebluslignanol	(1R,2R)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol	CHEMBL2346747	71717736	300.14	-3.151	2.543	3.404	4.0	4.0	80.92	5.0	2.0	InChI=1S/C18H20O4/c1-3-4-12-5-7-16(20)14(9-12)15-10-13(6-8-17(15)21)18(22)11(2)19/h3,5-11,18-22H,1,4H2,2H3/t11-,18+/m1/s1	PCEGAFMZBXEUGY-ZMZPIMSZSA-N	C=CCc1ccc(c(c1)c1cc(ccc1O)[C@H]([C@H](O)C)O)O
NPC12657	DNRFNICCPHGYAX-UHFFFAOYSA-N	n.a.	n.a.	n.a.	464.1	-3.561	0.204	1.316	12.0	8.0	210.51	3.0	4.0	InChI=1S/C12H10O7/c1-2-3-6(13)4-5(8(15)7(3)14)10(17)12(19)11(18)9(4)16/h13-15,18-19H,2H2,1H3	DNRFNICCPHGYAX-UHFFFAOYSA-N	CCc1c(c2c(c(c1O)O)C(=O)C(=C(C2=O)O)O)O
NPC126571	DSCFFEYYQKSRSV-MAFUWASYSA-N	n.a.	n.a.	n.a.	194.08	-0.061	-1.939	-2.061	6.0	5.0	110.38	1.0	1.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7+/m1/s1	DSCFFEYYQKSRSV-MAFUWASYSA-N	CO[C@H]1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O)O)O)O)O
NPC126574	YYLFLRIUDMIWTD-VEVYEIKRSA-N	n.a.	n.a.	5283643	412.37	-6.532	6.328	7.705	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1	YYLFLRIUDMIWTD-VEVYEIKRSA-N	CCC(=C(C)C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC126580	LAIUFBWHERIJIH-QMMMGPOBSA-N	n.a.	n.a.	12263095	114.14	-4.073	4.488	4.362	0.0	0.0	0.0	4.0	0.0	InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m0/s1	LAIUFBWHERIJIH-QMMMGPOBSA-N	CCCC[C@@H](C)CC
NPC126582	OTZAFYKTECUBAV-CHELDCNLSA-N	n.a.	n.a.	n.a.	412.3	-5.117	4.909	5.928	3.0	1.0	50.44	1.0	5.0	InChI=1S/C27H40O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-20H,7-15H2,1-6H3/t16-,18+,19+,20+,24-,25-,26-,27+/m0/s1	OTZAFYKTECUBAV-CHELDCNLSA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CCC4=C(C(=O)O[C@H]4C)[C@@]3(C)C(=O)C[C@H]21
NPC126585	XRVVDCNBQPJWQV-PAWMKAGNSA-N	n.a.	n.a.	21576240	1236.61	-2.84	1.396	1.603	27.0	15.0	429.89	17.0	9.0	InChI=1S/C59H96O27/c1-23(2)49(76)86-47-48(79-24(3)63)59(22-62)26(17-54(47,4)5)25-11-12-32-56(8)15-14-33(55(6,7)31(56)13-16-57(32,9)58(25,10)45(74)46(59)75)83-53-44(85-52-41(72)38(69)36(67)29(19-61)81-52)42(73)43(84-51-40(71)37(68)35(66)28(18-60)80-51)30(82-53)21-78-50-39(70)34(65)27(64)20-77-50/h11,23,26-48,50-53,60-62,64-75H,12-22H2,1-10H3/t26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46+,47-,48-,50-,51-,52-,53-,56-,57+,58-,59-/m0/s1	XRVVDCNBQPJWQV-PAWMKAGNSA-N	CC(C)C(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@H]([C@H]2O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C
NPC126586	RTIJWSVGYWRMRS-GEBDEUFFSA-N	n.a.	n.a.	21581581	616.3	-5.327	3.308	4.078	8.0	2.0	115.43	7.0	7.0	InChI=1S/C37H44O8/c1-21(38)44-28-17-26-36(4,25-13-12-24(35(25,28)3)23-15-16-42-19-23)33(41)31-32-34(2,20-43-31)27(39)18-29(37(26,32)5)45-30(40)14-11-22-9-7-6-8-10-22/h6-11,13-16,19,24,26-29,31-33,39,41H,12,17-18,20H2,1-5H3/b14-11+/t24-,26-,27+,28-,29-,31+,32-,33+,34+,35-,36-,37-/m0/s1	RTIJWSVGYWRMRS-GEBDEUFFSA-N	CC(=O)O[C@H]1C[C@H]2[C@](C)(C3=CC[C@@H](c4ccoc4)[C@]13C)[C@@H]([C@H]1[C@H]3[C@](C)(CO1)[C@@H](C[C@@H]([C@]23C)OC(=O)/C=C/c1ccccc1)O)O
NPC126614	KYPWIZMAJMNPMJ-VANKVMQKSA-N	n.a.	n.a.	448819	148.07	0.453	-0.744	-1.117	4.0	3.0	69.92	0.0	1.0	InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1	KYPWIZMAJMNPMJ-VANKVMQKSA-N	C[C@@H]1[C@H](C[C@@H]([C@@H](O)O1)O)O
NPC126615	LTSBAPIBOQOBOR-WAYWQWQTSA-N	n.a.	n.a.	5320690	342.15	-3.272	2.958	3.188	5.0	0.0	65.74	4.0	3.0	InChI=1S/C20H22O5/c1-5-6-7-14-19(23-12(2)21)17-15(25-20(14,3)4)10-8-13-9-11-16(22)24-18(13)17/h5-6,8-11,14,19H,7H2,1-4H3/b6-5-	LTSBAPIBOQOBOR-WAYWQWQTSA-N	C/C=C\CC1C(c2c(ccc3ccc(=O)oc23)OC1(C)C)OC(=O)C
NPC12664	IBVJWOMJGCHRRW-BDAKNGLRSA-N	n.a.	n.a.	78249	136.13	-4.272	4.325	4.421	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1	IBVJWOMJGCHRRW-BDAKNGLRSA-N	CC1=C[C@H]2[C@@H](CC1)C2(C)C
NPC126664	Castanospermine	(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol	CHEMBL311226	54445	189.1	-0.069	-1.224	-1.663	5.0	4.0	84.16	0.0	2.0	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1	JDVVGAQPNNXQDW-TVNFTVLESA-N	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
NPC126675	DGCSFZBBNZMTAQ-AZUAARDMSA-N	n.a.	n.a.	10402561	319.19	-6.99	4.853	6.089	2.0	1.0	25.02	1.0	5.0	InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,18H,5-7,9-10,12H2,1-4H3/t18-,20+/m0/s1	DGCSFZBBNZMTAQ-AZUAARDMSA-N	CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
NPC126681	Glycine	2-aminoacetic acid	CHEMBL773	750;5257127	75.03	0.434	-1.294	-2.931	3.0	3.0	63.32	1.0	0.0	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	DHMQDGOQFOQNFH-UHFFFAOYSA-N	C(C(=O)O)N
NPC126682	Fraxinol	6-hydroxy-5,7-dimethoxychromen-2-one	CHEMBL611349	3047739	222.05	-2.311	1.233	1.181	5.0	1.0	68.9	2.0	2.0	InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3	PBPNOAHYDPHKFH-UHFFFAOYSA-N	COc1cc2oc(=O)ccc2c(c1O)OC
NPC126702	KYWSCMDFVARMPN-VEIYWVLQSA-N	n.a.	n.a.	45358148	320.24	-3.953	2.148	2.159	3.0	3.0	60.69	1.0	3.0	InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22+,23-,24?,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35+,37+,38+,39-,40+,41-,42?/m1/s1	KYWSCMDFVARMPN-VEIYWVLQSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)C2C=CC24[C@@H]5CC(C)(C)CC[C@]5(CO4)[C@H](C[C@@]32C)O)[C@]1(C)CO)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O
NPC126704	DPJKHFICSGCNIR-HRENORGGSA-N	n.a.	n.a.	165130	537.08	0.196	-2.911	-4.122	18.0	8.0	288.22	12.0	2.0	InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1	DPJKHFICSGCNIR-HRENORGGSA-N	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O2)O)O)c(nc1=N)O
NPC126706	IKMKRVIHSCZYGK-SKUUSRGCSA-N	n.a.	n.a.	52936862	366.2	-4.466	2.009	2.72	6.0	2.0	96.36	4.0	3.0	InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12-,13+,14+,18-,19-,20+/m1/s1	IKMKRVIHSCZYGK-SKUUSRGCSA-N	CC(C)[C@@H]1C[C@@H]([C@](C)([C@@]2(CCC(=C2C1=O)C)O)O)OC(=O)[C@@]1(C)[C@@H](C)O1
NPC126707	Rosmanol	n.a.	CHEMBL507166	13966122	346.18	-3.61	2.624	3.456	5.0	3.0	86.99	1.0	4.0	InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1	LCAZOMIGFDQMNC-FORWCCJISA-N	O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c([C@@H]2O)cc(c(c1O)O)C(C)C
NPC126708	UFMHUKPYQLJSOB-ILEFKYORSA-N	n.a.	n.a.	71768077	530.28	-4.42	3.545	3.619	7.0	3.0	116.33	2.0	5.0	InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28,30,33,35,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,26-,28-,30+,32+/m0/s1	UFMHUKPYQLJSOB-ILEFKYORSA-N	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N=C([C@@]23C(=O)CC[C@@H](C(=O)/C(=C/1)/C)O)O)O
NPC126709	Abrine (L)	3-(1H-indol-3-yl)-2-(methylamino)propanoic acid	CHEMBL2360657	914;25200727	218.11	-1.936	0.459	-0.859	4.0	3.0	65.12	4.0	2.0	InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)	CZCIKBSVHDNIDH-UHFFFAOYSA-N	CNC(Cc1c[nH]c2ccccc12)C(=O)O
NPC126714	QGVUYZAEBBWPRU-JAXOGOFFSA-N	n.a.	n.a.	n.a.	718.25	-3.748	1.764	2.904	16.0	7.0	244.27	11.0	5.0	InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-26(42)32(29(49-30(19)23)17-7-9-18(45-5)10-8-17)50-35-33(31(47-16(4)37)24(40)15(3)46-35)51-34-28(44)27(43)25(41)22(13-36)48-34/h6-10,12,15,22,24-25,27-28,31,33-36,38-41,43-44H,11,13H2,1-5H3/t15-,22+,24-,25+,27-,28+,31+,33+,34-,35+/m0/s1	QGVUYZAEBBWPRU-JAXOGOFFSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC126717	FCLYKYQBTSMTJB-ICFOKQHNSA-N	n.a.	n.a.	10448019	308.24	-3.559	3.899	5.69	3.0	1.0	46.53	12.0	1.0	InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-	FCLYKYQBTSMTJB-ICFOKQHNSA-N	CCCCCCCCCCCCC/C=C\1/C(C(=C)OC1=O)O
NPC126723	VGEVFODMPBFOHX-OLMYNIEVSA-N	n.a.	CHEMBL1928575	57390140	498.23	-4.626	2.581	4.169	8.0	0.0	104.57	3.0	6.0	InChI=1S/C28H34O8/c1-15(29)33-19-13-18-24(2,3)35-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-19,21-22H,7,11,13H2,1-6H3/t17-,18+,19-,21+,22-,25-,26+,27+,28-/m1/s1	VGEVFODMPBFOHX-OLMYNIEVSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C
NPC12673	LQXDPFOVHUBZHG-XLFAGTIMSA-N	n.a.	n.a.	5315330	392.22	-2.94	1.806	1.703	6.0	3.0	104.06	2.0	4.0	InChI=1S/C22H32O6/c1-10-12-8-22(19(10)27)9-13(24)17-20(3,4)14(25)6-7-21(17,5)18(22)16(15(12)26)28-11(2)23/h12-18,24-26H,1,6-9H2,2-5H3/t12-,13+,14+,15-,16-,17-,18+,21?,22+/m1/s1	LQXDPFOVHUBZHG-XLFAGTIMSA-N	C=C1[C@H]2C[C@@]3(C[C@@H]([C@@H]4C(C)(C)[C@H](CCC4(C)[C@@H]3[C@@H]([C@@H]2O)OC(=O)C)O)O)C1=O
NPC126737	SJURZXHCGJQOET-FYYLOGMGSA-N	n.a.	n.a.	n.a.	478.13	-5.329	2.847	4.0	9.0	1.0	113.66	6.0	5.0	InChI=1S/C26H22O9/c1-13(27)32-12-21-23(14-8-15(28)10-16(9-14)30-2)35-25-20(31-3)11-18-22(29)17-6-4-5-7-19(17)33-24(18)26(25)34-21/h4-11,21,23,28H,12H2,1-3H3/t21-,23-/m1/s1	SJURZXHCGJQOET-FYYLOGMGSA-N	CC(=O)OC[C@@H]1[C@@H](c2cc(cc(c2)OC)O)Oc2c(cc3c(=O)c4ccccc4oc3c2O1)OC
NPC126739	STSOHAOGZMLWFR-SSDLBLMSSA-N	n.a.	CHEMBL3577241	n.a.	194.06	-2.357	0.999	1.257	4.0	2.0	66.76	0.0	2.0	InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9+/m0/s1	STSOHAOGZMLWFR-SSDLBLMSSA-N	C[C@@H]1OC(=O)c2c([C@@H]1O)cccc2O
NPC126741	RAGZUCNPTLULOL-KQJPBSFVSA-N	n.a.	n.a.	10133609	368.11	-1.375	-0.116	0.632	9.0	5.0	153.75	6.0	2.0	InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,13-,15+,17-/m1/s1	RAGZUCNPTLULOL-KQJPBSFVSA-N	COc1cc(ccc1[O-])/C=C/C(=O)O[C@@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O
NPC126746	CLHSJKAIBATYFJ-WGKKAQPQSA-N	n.a.	n.a.	n.a.	432.14	-3.512	2.087	2.158	9.0	4.0	142.75	8.0	3.0	InChI=1S/C22H24O9/c1-11(23)29-9-15-16(10-30-12(2)24)22(14-4-6-18(26)20(28)8-14)31-21(15)13-3-5-17(25)19(27)7-13/h3-8,15-16,21-22,25-28H,9-10H2,1-2H3/t15-,16+,21+,22-	CLHSJKAIBATYFJ-WGKKAQPQSA-N	CC(=O)OC[C@H]1[C@@H](COC(=O)C)[C@H](c2ccc(c(c2)O)O)O[C@@H]1c1ccc(c(c1)O)O
NPC126750	QSBYPNXLFMSGKH-UHFFFAOYSA-N	n.a.	n.a.	3014063	268.24	-5.194	3.442	6.725	2.0	1.0	37.3	14.0	0.0	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)	QSBYPNXLFMSGKH-UHFFFAOYSA-N	CCCCCCCC=CCCCCCCCC(=O)O
NPC126753	Ardisiamamilloside F	n.a.	CHEMBL267882	44419566	1090.56	-3.285	1.161	0.451	23.0	13.0	363.13	11.0	10.0	InChI=1S/C53H86O23/c1-22-31(57)35(61)38(64)42(70-22)76-41-37(63)33(59)24(19-55)72-45(41)73-25-20-68-44(40(34(25)60)75-43-39(65)36(62)32(58)23(18-54)71-43)74-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,46(66)67)14-15-52(28,21-69-53)29(56)17-51(50,53)7/h22-45,54-65H,8-21H2,1-7H3,(H,66,67)/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51-,52+,53-/m0/s1	GBIVVEOMDGPTFX-KORAFSQNSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24[C@@H]5C[C@](C)(CC[C@]5(CO4)[C@@H](C[C@@]32C)O)C(=O)O)C1(C)C)O)O)O)O)O
NPC126759	Alpha-Tochopherol	2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol	CHEMBL49563	2116	430.38	-6.5	6.351	9.624	2.0	1.0	29.46	12.0	2.0	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3	GVJHHUAWPYXKBD-UHFFFAOYSA-N	CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C
NPC12676	AIBPYVNEBSHOCZ-UHFFFAOYSA-N	n.a.	n.a.	11537710	356.13	-4.141	3.145	4.294	6.0	2.0	89.13	4.0	3.0	InChI=1S/C20H20O6/c1-10(2)8-9-11-14-16(22)15-12(21)6-5-7-13(15)26-19(14)20(25-4)17(23)18(11)24-3/h5-8,21,23H,9H2,1-4H3	AIBPYVNEBSHOCZ-UHFFFAOYSA-N	CC(=CCc1c2c(=O)c3c(cccc3oc2c(c(c1OC)O)OC)O)C
NPC126767	Macrosporin	1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione	CHEMBL463054	159926	284.07	-5.477	2.855	3.793	5.0	2.0	83.83	1.0	3.0	InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3	FKTPLNFTYJEAAB-UHFFFAOYSA-N	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc(c(c1)C)O
NPC12678	NEVFABBVOIJXHE-VOTSOKGWSA-N	n.a.	n.a.	5367380	232.15	-3.703	1.448	1.937	2.0	1.0	37.3	1.0	3.0	InChI=1S/C7H10/c1-4-6-7(3)5-2/h4-6H,1-2H2,3H3/b7-6+	NEVFABBVOIJXHE-VOTSOKGWSA-N	C=C/C=C(\C)/C=C
NPC126782	RPMNUQRUHXIGHK-FLPYCHHVSA-N	n.a.	n.a.	n.a.	578.16	-3.589	0.283	0.951	14.0	8.0	228.97	6.0	5.0	InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1	RPMNUQRUHXIGHK-FLPYCHHVSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2c(=O)cc(c3ccc(cc3)O)oc2c1)O)O)O)O)O)O
NPC126788	WRAUDVDTGAVOQI-ZGNDFTJDSA-N	n.a.	n.a.	100955929	536.26	-4.398	1.938	2.306	10.0	2.0	145.66	8.0	4.0	InChI=1S/C28H40O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(37-15(4)31)25(38-16(5)32)28(22,11-17)24(12)34/h17-25,33-34H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,24-,25+,27+,28+/m1/s1	WRAUDVDTGAVOQI-ZGNDFTJDSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)[C@H](C[C@@H](C(C)(C)[C@H]4[C@H]([C@@H]([C@]3(C2)[C@@H]1O)OC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)C
NPC126792	JQICWKRTHOPTEO-SSDMNJCBSA-N	n.a.	n.a.	5319039	230.13	-2.992	3.327	3.81	2.0	1.0	33.37	0.0	3.0	InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,12-13H,1,5,7-8H2,2-3H3/t12?,13?,15-/m1/s1	JQICWKRTHOPTEO-SSDMNJCBSA-N	C=C1CC=C[C@]2(C)CC3C(=C(C)C(=O)O3)CC12
NPC126797	WPFUJZSUCOTGBP-OGCDIQTHSA-N	n.a.	n.a.	n.a.	594.23	-3.705	1.724	1.224	13.0	4.0	163.99	10.0	5.0	InChI=1S/C29H38O13/c1-34-17-6-13(7-18(35-2)27(17)38-5)25-15-11-40-26(16(15)12-39-25)14-8-19(36-3)28(20(9-14)37-4)42-29-24(33)23(32)22(31)21(10-30)41-29/h6-9,15-16,21-26,29-33H,10-12H2,1-5H3/t15-,16-,21+,22+,23-,24+,25+,26+,29+/m0/s1	WPFUJZSUCOTGBP-OGCDIQTHSA-N	COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2CO[C@H](c3cc(c(c(c3)OC)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)OC)[C@H]2CO1
NPC1268	1-Methylchrysophanol	8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione	CHEMBL454477	13412789	268.07	-5.746	2.996	3.738	4.0	1.0	63.6	1.0	3.0	InChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3	KVRUANCWPQJDMF-UHFFFAOYSA-N	Cc1cc2c(c(c1)OC)C(=O)c1c(cccc1O)C2=O
NPC126803	KZJWDPNRJALLNS-PYYRWUFESA-N	n.a.	n.a.	1738061	414.39	-6.655	6.193	7.733	1.0	1.0	20.23	6.0	4.0	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25+,26+,27+,28+,29-/m1/s1	KZJWDPNRJALLNS-PYYRWUFESA-N	CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC126809	FBSKJMQYURKNSU-MQWQWCHISA-N	n.a.	n.a.	n.a.	624.21	-2.222	-0.075	0.731	15.0	9.0	245.29	11.0	4.0	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29-/m0/s1	FBSKJMQYURKNSU-MQWQWCHISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](CO)[C@@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O)O)O)O
NPC126815	25-Methoxy-3Beta,7Beta-Dihydroxycucurbita-5,23(E)-Dien-19-Al	(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde	CHEMBL469044	44577836	486.37	-4.756	4.637	5.153	4.0	2.0	66.76	6.0	4.0	InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+/t20-,21-,22-,24+,25+,26+,29-,30+,31-/m1/s1	AEUOCNAZOMRXEC-CLUCEYDQSA-N	COC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1CC[C@@H](C2(C)C)O)C=O)C)C)(C)C
NPC126817	IZLYIEOSKVYJIP-UHFFFAOYSA-N	n.a.	n.a.	5318177	312.12	-1.651	0.458	0.263	7.0	3.0	112.05	1.0	5.0	InChI=1S/C15H20O7/c1-12(2,18)5-6-11(17)21-7(5)8(16)13(3)14(4-20-14)9-10(22-9)15(6,13)19/h5-10,16,18-19H,4H2,1-3H3	IZLYIEOSKVYJIP-UHFFFAOYSA-N	CC(C)(C1C2C(=O)OC1C(C1(C)C3(CO3)C3C(C21O)O3)O)O
NPC126819	HUZJLWLCLJEXEL-UHFFFAOYSA-N	n.a.	n.a.	14632994	234.16	-3.49	2.848	2.182	2.0	0.0	34.14	3.0	2.0	InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3	HUZJLWLCLJEXEL-UHFFFAOYSA-N	CC(=C1CC2C(CCC(=O)C)C2(C)CC1=O)C
NPC126825	ZVLUSCHAEWICMZ-UHFFFAOYSA-N	n.a.	n.a.	16729375	296.1	-3.492	2.154	3.708	4.0	3.0	77.76	2.0	3.0	InChI=1S/C15H18O3/c1-4-5-12-8-14-15(18-10-17-14)9-13(12)16-7-6-11(2)3/h4,6,8-9H,1,5,7,10H2,2-3H3	ZVLUSCHAEWICMZ-UHFFFAOYSA-N	C=CCc1cc2c(cc1OCC=C(C)C)OCO2
NPC126836	Stilbostemin F	3-[2-(3-hydroxy-2-methoxyphenyl)ethyl]-5-methoxy-2-methylphenol	CHEMBL464292	636713	288.14	-3.404	3.604	3.663	4.0	2.0	58.92	5.0	2.0	InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3	XCEKLBSFNZXDES-UHFFFAOYSA-N	COc1cc(CCc2cccc(c2OC)O)c(c(c1)O)C
NPC126852	OJEFBZMKKJTKKK-ZVHGMHCTSA-N	n.a.	n.a.	12299867	218.17	-4.563	3.548	4.294	1.0	0.0	17.07	3.0	1.0	InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-/t14-/m0/s1	OJEFBZMKKJTKKK-ZVHGMHCTSA-N	CC(=CC(=O)/C=C(/C)\[C@H]1CC=C(C)CC1)C
NPC126853	YJRODKCOICMRBO-BQYQJAHWSA-N	n.a.	n.a.	6431122	194.17	-4.268	3.395	3.581	1.0	0.0	17.07	2.0	1.0	InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3/b8-7+	YJRODKCOICMRBO-BQYQJAHWSA-N	CC1CCCC(C)(C)C1/C=C/C(=O)C
NPC126859	ZQHYKVKNPWDQSL-KNXBSLHKSA-N	n.a.	CHEMBL316632	443405	321.21	-4.598	3.948	4.571	2.0	1.0	23.47	3.0	4.0	InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1	ZQHYKVKNPWDQSL-KNXBSLHKSA-N	C[C@H]1[C@H]2Cc3ccc(cc3[C@]1(C)CCN2CCc1ccccc1)O
NPC126861	WXQUELGXSBNBPD-UFFVCSGVSA-N	n.a.	n.a.	42607698	478.27	-2.517	4.742	7.594	5.0	4.0	97.99	11.0	2.0	InChI=1S/C30H38O5/c1-19(2)7-6-8-21(5)10-13-24-16-22(15-23(30(24)35)12-9-20(3)4)11-14-26(32)29-27(33)17-25(31)18-28(29)34/h7,9-10,15-18,31,33-35H,6,8,11-14H2,1-5H3/b21-10+	WXQUELGXSBNBPD-UFFVCSGVSA-N	CC(=CCC/C(=C/Cc1cc(CCC(=O)c2c(cc(cc2O)O)O)cc(CC=C(C)C)c1O)/C)C
NPC126870	OYXZMSRRJOYLLO-JNYJZVOVSA-N	n.a.	n.a.	15571096	402.35	-5.547	5.386	6.195	2.0	2.0	40.46	5.0	4.0	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20-,21+,22-,23-,24+,25-,26-,27+/m0/s1	OYXZMSRRJOYLLO-JNYJZVOVSA-N	CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O
NPC126874	NGFFRJBGMSPDMS-ZJJHUPNDSA-N	n.a.	n.a.	12305110	426.39	-6.463	6.027	7.528	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1	NGFFRJBGMSPDMS-ZJJHUPNDSA-N	CC1=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2[C@@H]1C
NPC126878	SLBKZWFCXYMLKC-CYBMUJFWSA-N	n.a.	n.a.	n.a.	264.14	-2.005	1.459	1.783	4.0	1.0	63.6	5.0	1.0	InChI=1S/C15H20O4/c1-5-11(8-16)14(18)19-13-6-12(9-17)15(3,4)7-10(13)2/h5-7,9,13,16H,8H2,1-4H3/t13-/m1/s1	SLBKZWFCXYMLKC-CYBMUJFWSA-N	CC=C(CO)C(=O)O[C@@H]1C=C(C=O)C(C)(C)C=C1C
NPC126880	VTOWUOQFKDTRKI-UHFFFAOYSA-N	n.a.	n.a.	589742	336.13	-4.49	3.223	3.459	5.0	0.0	46.15	2.0	5.0	InChI=1S/C18H18B2O5/c1-12-15-16(23-19(22-15)13-8-4-2-5-9-13)17-18(21-12)25-20(24-17)14-10-6-3-7-11-14/h2-12,15-18H,1H3	VTOWUOQFKDTRKI-UHFFFAOYSA-N	CC1C2C(C3C(O1)OB(c1ccccc1)O3)OB(c1ccccc1)O2
NPC126884	RQYNNIWGGJJGDH-IRXDYDNUSA-N	n.a.	n.a.	40457819	264.21	-4.555	4.183	5.845	2.0	0.0	26.3	6.0	1.0	InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17-/m0/s1	RQYNNIWGGJJGDH-IRXDYDNUSA-N	CC(=CCC[C@@](C)([C@H]1CC=C(C)CC1)OC(=O)C)C
NPC126888	IRAQOCYXUMOFCW-GUIRCDHDSA-N	n.a.	n.a.	6552024	204.19	-5.017	4.362	5.519	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1	IRAQOCYXUMOFCW-GUIRCDHDSA-N	CC1=CC[C@@]23C[C@H]1C(C)(C)[C@@H]3CC[C@H]2C
NPC126899	Methyl Jasmonate	methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate	CHEMBL461150	5319693	224.14	-2.96	0.697	1.482	3.0	0.0	43.37	6.0	1.0	InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-	GEWDNTWNSAZUDX-PLNGDYQASA-N	CC/C=C\CC1C(CCC1=O)CC(=O)OC
NPC12690	OKXFATZWVGIXEE-SBQXOHPDSA-N	n.a.	n.a.	10498169	352.12	-1.745	1.107	1.391	8.0	3.0	122.52	6.0	2.0	InChI=1S/C17H20O8/c1-9-14(21)15(24-10(2)18)16(17(22)23-9)25-13(20)8-5-11-3-6-12(19)7-4-11/h3-9,14-17,19,21-22H,1-2H3/b8-5+/t9-,14-,15+,16+,17+/m0/s1	OKXFATZWVGIXEE-SBQXOHPDSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O)O1)OC(=O)/C=C/c1ccc(cc1)O)OC(=O)C)O
NPC126909	OFDLBJAQGFWTKC-GXFMFHEASA-N	n.a.	n.a.	10406174	359.21	-3.951	3.999	4.094	5.0	1.0	59.0	5.0	3.0	InChI=1S/C21H29NO4/c1-13-11-22(3)12-17-14(2)19(10-16(13)17)26-21(24)8-6-15-5-7-18(23)20(9-15)25-4/h5-9,13-14,16-17,19,23H,10-12H2,1-4H3/b8-6+/t13-,14-,16-,17-,19+/m1/s1	OFDLBJAQGFWTKC-GXFMFHEASA-N	C[C@@H]1CN(C)C[C@@H]2[C@@H](C)[C@H](C[C@H]12)OC(=O)/C=C/c1ccc(c(c1)OC)O
NPC126915	Pentadecan-1-Ol	pentadecan-1-ol	CHEMBL26561	12397	228.25	-6.236	3.9	6.298	1.0	1.0	20.23	13.0	0.0	InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3	REIUXOLGHVXAEO-UHFFFAOYSA-N	CCCCCCCCCCCCCCCO
NPC126918	AAJHVVLGKCKBSH-HSZGLWAXSA-N	n.a.	n.a.	11968931	1062.52	-3.099	0.823	0.491	23.0	13.0	355.29	12.0	10.0	InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23?,24+,25-,26-,27-,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1	AAJHVVLGKCKBSH-HSZGLWAXSA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5CC(CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](C)O2)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@@]21CC[C@@](C)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O2
NPC12692	BGWQRWREUZVRGI-GVUNPQSCSA-N	n.a.	n.a.	102191387	210.07	-0.122	-2.455	-2.19	7.0	6.0	130.61	2.0	1.0	InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4-,5-,6-,7+/m1/s1	BGWQRWREUZVRGI-GVUNPQSCSA-N	C([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O)O1)O)O)O)O)O
NPC126925	Valine	(2S)-2-azaniumyl-3-methylbutanoate	CHEMBL43068	6971018;6287;88733505	117.08	-0.306	-0.757	-2.211	3.0	3.0	63.32	2.0	0.0	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1	KZSNJWFQEVHDMF-BYPYZUCNSA-N	CC(C)[C@@H](C(=O)O)N
NPC126935	Galgravin	(2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane	CHEMBL418309	101749	372.19	-5.257	3.961	4.54	5.0	0.0	46.15	6.0	3.0	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+	JLJAVUZBHSLLJL-DQEHQXCCSA-N	COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)OC
NPC126936	JCAVDWHQNFTFBW-UHBLESBASA-N	n.a.	n.a.	n.a.	286.23	-5.4	3.978	4.211	1.0	0.0	17.07	1.0	4.0	InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16+,17+,18+,19-,20-/m1/s1	JCAVDWHQNFTFBW-UHBLESBASA-N	C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)[C@@H]3CC[C@@H]1C2)C=O
NPC12694	Benzyl 2-Hydroxy-6-Methoxybenzoate	benzyl 2-hydroxy-6-methoxybenzoate	CHEMBL451295	6430728	258.09	-3.35	3.62	3.261	4.0	1.0	55.76	5.0	2.0	InChI=1S/C15H14O4/c1-18-13-9-5-8-12(16)14(13)15(17)19-10-11-6-3-2-4-7-11/h2-9,16H,10H2,1H3	CGNJMCLXIMWKDY-UHFFFAOYSA-N	COc1cccc(c1C(=O)OCc1ccccc1)O
NPC126940	NVECILAMICWAEO-VYJAJWGXSA-N	n.a.	n.a.	11267184	320.24	-5.053	3.345	4.198	3.0	1.0	38.69	2.0	5.0	InChI=1S/C20H32O3/c1-14(2)19-10-11-20(23-22-19)15(12-19)6-7-16-17(3,13-21)8-5-9-18(16,20)4/h12,14,16,21H,5-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1	NVECILAMICWAEO-VYJAJWGXSA-N	CC(C)[C@]12CC[C@]3(C(=C1)CC[C@H]1[C@@](C)(CCC[C@]31C)CO)OO2
NPC126952	HGPKWDODEHXJLS-JATQWMGASA-N	n.a.	n.a.	n.a.	512.26	-3.144	1.052	2.172	10.0	3.0	140.98	15.0	1.0	InChI=1S/C26H40O10/c1-9-16(6)23(29)33-21-19(14-27)32-25(20(28)22(21)34-24(30)17(7)10-2)35-26(8,11-3)13-12-18(36-31)15(4)5/h9-11,18-22,25,27-28,31H,3-4,12-14H2,1-2,5-8H3/b16-9-,17-10-/t18-,19+,20+,21+,22+,25-,26+/m0/s1	HGPKWDODEHXJLS-JATQWMGASA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@](C)(C=C)CC[C@@H](C(=C)C)OO
NPC126958	DHWHIUKSBPWEHK-QPBLYYNVSA-N	n.a.	n.a.	101615131	664.42	-4.098	3.569	3.573	10.0	6.0	166.14	5.0	6.0	InChI=1S/C37H60O10/c1-19-11-14-37(31(43)47-30-27(41)26(40)25(39)22(46-30)18-45-8)16-15-34(5)20(28(37)36(19,7)44)9-10-24-33(4)17-21(38)29(42)32(2,3)23(33)12-13-35(24,34)6/h9,19,21-30,38-42,44H,10-18H2,1-8H3/t19-,21-,22-,23+,24-,25-,26+,27-,28-,29+,30+,33+,34-,35-,36-,37+/m1/s1	DHWHIUKSBPWEHK-QPBLYYNVSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@]1(C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC)O1)O)O)O
NPC126968	QJTYCCFDQWFJHU-YGXKTJSJSA-N	n.a.	n.a.	n.a.	464.1	-3.284	-0.087	0.398	12.0	8.0	210.51	4.0	4.0	InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m0/s1	QJTYCCFDQWFJHU-YGXKTJSJSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)o1)O)O)O
NPC126984	1-O-Deacetyl-1-O-Benzoylohchinolide B	n.a.	CHEMBL506953	11433925	686.31	-5.191	3.961	4.863	10.0	0.0	127.57	9.0	7.0	InChI=1S/C40H46O10/c1-8-21(2)36(43)50-35-33-34-38(5,20-46-33)29(47-23(4)41)18-30(49-37(44)24-12-10-9-11-13-24)39(34,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,35)7/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/m1/s1	XAZZMXXFVRTLFW-MSEKIEPGSA-N	C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]3OC(=O)C)C)\C
NPC126993	Gypensapogenin C	2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-propan-2-ylidenecyclopent-2-en-1-one	CHEMBL1951709	57395175	438.35	-6.077	5.236	5.838	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H46O2/c1-18(2)19-8-9-21(26(19)32)20-12-16-29(6)22(20)10-11-24-28(5)15-14-25(31)27(3,4)23(28)13-17-30(24,29)7/h9,20,22-25,31H,8,10-17H2,1-7H3/t20-,22-,23+,24-,25+,28+,29-,30-/m1/s1	PTTPQVVXFQBCKP-WDKNXSKUSA-N	CC(=C1CC=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]32C)O)C1=O)C
NPC126998	FCQZRAVPZFRUNA-AVALRIAPSA-N	n.a.	n.a.	n.a.	204.08	-2.956	2.145	2.188	3.0	1.0	38.69	0.0	3.0	InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3-/t7-/m0/s1	FCQZRAVPZFRUNA-AVALRIAPSA-N	C/C=C\S[S@](=O)C
NPC127016	LKXBGSZMRNJAST-LDZBLPKXSA-N	n.a.	n.a.	100998068	478.11	-3.854	0.448	1.002	12.0	7.0	199.51	5.0	4.0	InChI=1S/C22H22O12/c1-31-21-17(28)15-12(26)5-9(32-22-19(30)18(29)16(27)14(7-23)34-22)6-13(15)33-20(21)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22-/m1/s1	LKXBGSZMRNJAST-LDZBLPKXSA-N	COc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
NPC127019	Inuchinenolide B	[(3aR,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate	CHEMBL1911142	57399053	306.15	-2.939	1.347	1.35	5.0	1.0	72.83	2.0	3.0	InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h11-14,20H,2,5-7H2,1,3-4H3/t11-,12-,13-,14+,17-/m1/s1	PHMCCYUSORUPSX-MNLSVMLLSA-N	CC(=O)O[C@H]1C[C@@]([C@H]2C1=C(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)(C)O
NPC127020	PNCLYQNEJBMPJC-QZOMQFMOSA-N	n.a.	n.a.	n.a.	586.24	-4.042	0.996	1.423	11.0	4.0	172.96	5.0	6.0	InChI=1S/C31H38O11/c1-7-14(2)24(36)41-23-20-21-27(3,13-39-20)9-8-17(33)29(21,5)22-26(38)42-31(30(22,23)6)18(34)11-16(28(31,4)12-32)15-10-19(35)40-25(15)37/h7-10,12,16,18-23,26,34-35,38H,11,13H2,1-6H3/b14-7+/t16-,18-,19-,20+,21-,22-,23+,26-,27-,28-,29-,30-,31+/m0/s1	PNCLYQNEJBMPJC-QZOMQFMOSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@@](C)(C=CC(=O)[C@]3(C)[C@@H]3[C@@H](O)O[C@@]4([C@H](C[C@@H](C5=C[C@@H](O)OC5=O)[C@]4(C)C=O)O)[C@]13C)CO2
NPC127026	BILLVHCBRMUWHZ-SAIWUOSISA-N	n.a.	CHEMBL1076611	10919621	715.26	-3.628	2.588	4.348	13.0	1.0	173.85	13.0	6.0	InChI=1S/C39H41NO12/c1-22(41)47-29-31(50-34(44)25-16-11-8-12-17-25)37(5)28(49-33(43)24-14-9-7-10-15-24)20-27-30(48-23(2)42)39(37,52-36(27,3)4)38(6,46)32(29)51-35(45)26-18-13-19-40-21-26/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28+,29+,30-,31+,32+,37-,38+,39-/m1/s1	BILLVHCBRMUWHZ-SAIWUOSISA-N	CC(=O)O[C@H]1[C@@H]([C@@]2(C)[C@H](C[C@@H]3[C@H]([C@@]2([C@](C)([C@H]1OC(=O)c1cccnc1)O)OC3(C)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
NPC127042	BCOCYZFBZDJHOV-MDDGVCOVSA-N	n.a.	n.a.	n.a.	464.31	-3.155	3.556	3.268	6.0	5.0	118.22	5.0	4.0	InChI=1S/C27H44O6/c1-15(11-23(31)32)5-6-16(2)20-13-21(29)24-18-12-22(30)27(33)14-17(28)7-10-26(27,4)19(18)8-9-25(20,24)3/h5-6,15-22,24,28-30,33H,7-14H2,1-4H3,(H,31,32)/b6-5+/t15-,16-,17+,18-,19+,20-,21+,22-,24+,25-,26-,27+/m1/s1	BCOCYZFBZDJHOV-MDDGVCOVSA-N	C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@@H]3C[C@H]([C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)CC(=O)O
NPC127045	VZFRNCSOCOPNDB-PQKHEMERSA-N	n.a.	n.a.	6442551	311.14	-1.679	4.791	-0.347	7.0	4.0	123.93	7.0	1.0	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3-,8-4-/t9-,10+,11-,13+/m1/s1	VZFRNCSOCOPNDB-PQKHEMERSA-N	C/C(=C/C=C\[C@@H](C)C(=O)[O-])/[C@H]1CN[C@@H]([C@H]1CC(=O)[O-])C(=O)O
NPC127046	Isorosmanol	n.a.	CHEMBL494659	13820511	346.18	-3.618	2.348	3.476	5.0	3.0	86.99	1.0	5.0	InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1	UXVPWKDITRJELA-CLWJZODNSA-N	O[C@H]1[C@@H]2OC(=O)[C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O
NPC127056	3Beta-[(O-Beta-D-Glucopyranosyl-(1->2)-Alpha-L-Arabinopyranosyl)Oxy]Olean-12-En-28-Oic Acid	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL540220	13878145	750.46	-3.957	3.938	4.014	12.0	7.0	195.6	6.0	7.0	InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1	GXWUEMSASMVWKO-LFGJQLCQSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC127059	Kurarinol	(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one	CHEMBL455667	44563198	456.21	-4.097	3.134	3.954	7.0	4.0	116.45	8.0	3.0	InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1	XMUPAAIHKAIUSU-QRQCRPRQSA-N	COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C
NPC127065	JJCVXDDMIRXVJA-YNOBPPCASA-N	n.a.	n.a.	5318088	454.14	-3.881	3.502	4.921	6.0	5.0	110.38	2.0	6.0	InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,11-13,21,27-33H,10H2/t21-,27-,28+/m0/s1	JJCVXDDMIRXVJA-YNOBPPCASA-N	c1cc(ccc1[C@@H]1Cc2cc(cc3c2[C@H](c2cc(cc(c12)O)O)[C@@H](c1ccc(cc1)O)O3)O)O
NPC127074	Arabitol(D)	(2R,4R)-pentane-1,2,3,4,5-pentol	CHEMBL3186162	94154	152.07	0.004	-2.5	-2.147	5.0	5.0	101.15	4.0	0.0	InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1	HEBKCHPVOIAQTA-QWWZWVQMSA-N	OC[C@H](C([C@@H](CO)O)O)O
NPC12708	VDBGJJJPTIZFHD-NRZGWQFVSA-N	n.a.	n.a.	10033610	877.51	-3.725	2.677	1.864	18.0	6.0	242.51	7.0	5.0	InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13,16-25H2,1-6H3,(H,46,57)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,51,61)/t28-,30-,31-,32-,33-,34-,37-,38-/m0/s1	VDBGJJJPTIZFHD-NRZGWQFVSA-N	CC[C@H](C)[C@H]1C(=N[C@@H](Cc2ccccc2)C(=NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=N[C@@H](CC(C)C)C(=NCC(=O)N2CCC[C@H]2C(=N[C@@H](C(C)C)C(=N1)O)O)O)O)O)O
NPC127085	3-(3,4,5-Trimethoxyphenyl)Propanoylpyrrole	1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one	CHEMBL1669583	50994067	289.13	-2.468	2.278	2.093	5.0	0.0	49.69	7.0	2.0	InChI=1S/C16H19NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h4-5,8-11H,6-7H2,1-3H3	OEPMYHLWGJDONN-UHFFFAOYSA-N	COc1cc(CCC(=O)n2cccc2)cc(c1OC)OC
NPC127091	Glyceryl Monolinoleate	[(2S)-2,3-dihydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate	CHEMBL188361	6436630	354.28	-3.56	3.648	3.906	4.0	2.0	66.76	18.0	0.0	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1	WECGLUPZRHILCT-GSNKCQISSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)O
NPC12710	VXOZCESVZIRHCJ-HZOFBQMOSA-N	n.a.	n.a.	n.a.	428.33	-5.236	4.888	5.485	3.0	1.0	38.69	4.0	6.0	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25+,26+,27-,28+/m0/s1	VXOZCESVZIRHCJ-HZOFBQMOSA-N	CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@]43C=C[C@@]21OO4)O
NPC127113	JGGJQFOWZXXRKT-WVTAVEGASA-N	n.a.	n.a.	n.a.	1079.67	-4.065	0.345	1.944	15.0	6.0	225.67	12.0	5.0	InChI=1S/C29H26Br6N4O11/c30-13-1-10(18(41)8-37-26(46)12-7-38-50-29(12)4-16(33)22(43)20(35)25(29)45)2-14(31)23(13)48-9-11(40)6-36-27(47)17-5-28(49-39-17)3-15(32)21(42)19(34)24(28)44/h1-4,7,11-12,18-20,24-25,40-41,44-45H,5-6,8-9H2,(H,36,47)(H,37,46)/t11-,12-,18+,19-,20-,24+,25+,28-,29-/m1/s1	JGGJQFOWZXXRKT-WVTAVEGASA-N	c1c(cc(c(c1Br)OC[C@@H](CNC(=O)C1=NO[C@]2(C=C(C(=O)[C@H]([C@@H]2O)Br)Br)C1)O)Br)[C@H](CN=C([C@H]1C=NO[C@@]21C=C(C(=O)[C@H]([C@@H]2O)Br)Br)O)O
NPC127114	HKLBEHRJWPWLOB-QCNOEVLYSA-N	n.a.	n.a.	11084199	250.16	-3.222	3.46	4.293	3.0	2.0	53.6	0.0	3.0	InChI=1S/C12H18/c1-11-6-3-7-12(11,2)10-5-4-9(11)8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/t9-,10+,11+,12-/m0/s1	HKLBEHRJWPWLOB-QCNOEVLYSA-N	C[C@@]12C=CC[C@@]2(C)[C@@H]2CC[C@H]1C2
NPC127118	Obtusilactone	(3Z,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-one	CHEMBL510713	6442495	278.19	-3.502	3.507	4.683	3.0	1.0	46.53	10.0	1.0	InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13-/t16-/m1/s1	OFUXNQJZVMQBJO-UGEDRFTOSA-N	C=CCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O
NPC127122	LQERIDTXQFOHKA-UHFFFAOYSA-N	n.a.	n.a.	12401	268.31	-7.327	4.777	9.64	0.0	0.0	0.0	16.0	0.0	InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3	LQERIDTXQFOHKA-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCC
NPC127129	YIRAHEODBQONHI-CQYKSGMSSA-N	n.a.	n.a.	6432514	204.19	-4.863	4.206	4.596	0.0	0.0	0.0	1.0	3.0	InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15-/m0/s1	YIRAHEODBQONHI-CQYKSGMSSA-N	CC(C)[C@@H]1CC[C@@]2(C)C3CCC(=C)C3C12
NPC127137	SEBLWMWBTMFYAH-USPMZCCWSA-N	n.a.	n.a.	5315570	598.28	-4.271	2.598	3.054	10.0	2.0	145.66	10.0	4.0	InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1	SEBLWMWBTMFYAH-USPMZCCWSA-N	C=C1[C@H]2C[C@@]3(C[C@@H](C(=C3[C@H]([C@@H]([C@]2(C)[C@H](C[C@@H]1O)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C)C(C)(C)O
NPC12714	1,2-Dimethoxy-4-Methylbenzene	1,2-dimethoxy-4-methylbenzene	CHEMBL273904	68126	152.08	-2.299	2.385	2.135	2.0	0.0	18.46	2.0	1.0	InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3	GYPMBQZAVBFUIZ-UHFFFAOYSA-N	Cc1ccc(c(c1)OC)OC
NPC127143	YRNZUSFZAMIXBD-UHFFFAOYSA-N	n.a.	n.a.	101601460	365.09	-7.009	3.382	4.567	7.0	2.0	78.41	1.0	6.0	InChI=1S/C20H15NO6/c1-23-20-15-9(5-14-19(20)27-8-25-14)4-12(22)16-10-2-3-13-18(26-7-24-13)11(10)6-21-17(15)16/h2-5,21-22H,6-8H2,1H3	YRNZUSFZAMIXBD-UHFFFAOYSA-N	COc1c2c(cc(c3-c4ccc5c(c4CNc23)OCO5)O)cc2c1OCO2
NPC127153	KBZJWPGSJWUHPT-DSFNJXJWSA-N	n.a.	CHEMBL507772	44584779	520.27	-4.543	1.814	2.859	9.0	2.0	112.91	3.0	6.0	InChI=1S/C28H40O9/c1-14-22(29)24(32-4)23(30)26(35-14)36-17-9-10-27(2)16(11-17)6-7-18-19(27)8-5-15-12-33-28(3)21(15)20(13-34-28)37-25(18)31/h6,12,14,17-24,26,29-30H,5,7-11,13H2,1-4H3/t14-,17+,18+,19+,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1	KBZJWPGSJWUHPT-DSFNJXJWSA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CCC2=CO[C@]4(C)[C@H]2[C@@H](CO4)OC3=O)C1)O)OC)O
NPC127157	DWLMDVRFGKXJCT-ULXAVAOSSA-N	n.a.	n.a.	10328048	812.44	-2.698	0.937	0.309	18.0	8.0	262.66	8.0	4.0	InChI=1S/C40H60N8O10/c1-22(2)17-26-34(52)41-20-32(51)46-33(24(5)50)38(56)44-28(18-23(3)4)39(57)47-15-9-14-31(47)37(55)45-29(21-49)40(58)48-16-10-13-30(48)36(54)43-27(35(53)42-26)19-25-11-7-6-8-12-25/h6-8,11-12,22-24,26-31,33,49-50H,9-10,13-21H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,51)/t24-,26+,27+,28+,29+,30+,31+,33+/m1/s1	DWLMDVRFGKXJCT-ULXAVAOSSA-N	CC(C)C[C@H]1C(=NCC(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=N[C@@H](CO)C(=O)N2CCC[C@H]2C(=N[C@@H](Cc2ccccc2)C(=N1)O)O)O)O)O)O
NPC127162	XXRCUYVCPSWGCC-BMSJAHLVSA-N	n.a.	n.a.	12247697	119.07	-1.57	0.314	1.044	3.0	0.0	43.37	4.0	0.0	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2D3	XXRCUYVCPSWGCC-BMSJAHLVSA-N	CCOC(=O)C(=O)C([2H])([2H])[2H]
NPC127169	QFXVMBHQFBMSEL-UHFFFAOYSA-N	n.a.	n.a.	5318271	286.05	-3.639	2.588	2.694	6.0	1.0	78.13	1.0	4.0	InChI=1S/C15H10O6/c1-18-15-12-10(5-11-14(15)20-6-19-11)21-9-3-2-7(16)4-8(9)13(12)17/h2-5,16H,6H2,1H3	QFXVMBHQFBMSEL-UHFFFAOYSA-N	COc1c2c(cc3c1OCO3)oc1ccc(cc1c2=O)O
NPC127172	GGNMTYGXUUGJFT-UHFFFAOYSA-N	n.a.	CHEMBL511693	n.a.	334.11	-3.022	1.817	2.918	7.0	5.0	127.45	5.0	2.0	InChI=1S/C17H18O7/c1-3-4-8(18)5-6-9-13(20)12-10(15(22)14(9)21)7-11(19)17(24-2)16(12)23/h7,19,21,23H,3-6H2,1-2H3	GGNMTYGXUUGJFT-UHFFFAOYSA-N	CCCC(=O)CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2)O)OC
NPC127178	Isobrucine	n.a.	CHEMBL2164629	56598205	394.19	-3.057	1.57	1.306	6.0	1.0	62.24	3.0	6.0	InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5-/t15-,20-,22-,23+/m0/s1	XTGYWZXUYFAABL-XZZOEZDBSA-N	OC/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cc(c(c1)OC)OC
NPC127180	XTDXBZMKUMZNMH-UHFFFAOYSA-N	n.a.	n.a.	171530	305.12	-3.191	2.414	2.85	5.0	1.0	67.34	3.0	4.0	InChI=1S/C10H18O/c1-3-5-6-7-8-9-10(11)4-2/h4H,2-3,5-9H2,1H3	XTDXBZMKUMZNMH-UHFFFAOYSA-N	CCCCCCCC(=O)C=C
NPC12719	RBQNDQOKFICJGL-DZYDYMCZSA-N	n.a.	n.a.	11001454	312.16	-1.2	0.426	0.99	6.0	0.0	86.74	0.0	1.0	InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-,13+,14+/m0/s1	RBQNDQOKFICJGL-DZYDYMCZSA-N	C[C@H]1CC[C@H](/C=C/C(=O)O[C@@H](C)CC[C@H](/C=C/C(=O)O1)O)O
NPC127197	(+)-7,7-Bis[(5R,7R,9R,10S)-2-Oxocadinan-3,6(11)-Dien-12,7-Olide]	(3aR,5R,5aS,9aR)-3a-[(3aR,5R,5aS,9aR)-1,5,8-trimethyl-2,7-dioxo-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-3a-yl]-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione	CHEMBL515955	25016667	490.24	-4.827	3.518	4.375	6.0	0.0	86.74	1.0	6.0	InChI=1S/C30H34O6/c1-13-7-21-19(9-23(13)31)15(3)11-29(25(21)17(5)27(33)35-29)30-12-16(4)20-10-24(32)14(2)8-22(20)26(30)18(6)28(34)36-30/h7-8,15-16,19-22H,9-12H2,1-6H3/t15-,16-,19+,20+,21+,22+,29-,30-/m1/s1	KFBJGXFXBDVQQJ-NIKNNLPWSA-N	C[C@@H]1C[C@]2(OC(=O)C(=C2[C@@H]2[C@H]1CC(=O)C(=C2)C)C)[C@]12C[C@@H](C)[C@H]3[C@@H](C2=C(C(=O)O1)C)C=C(C(=O)C3)C
NPC12720	PADHSFRQMFRWLS-VDDDUTQTSA-N	n.a.	n.a.	6711430	400.14	-0.837	0.29	-0.583	10.0	6.0	166.14	9.0	2.0	InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/t12-,13?,15?,16?,17?,18?/m1/s1	PADHSFRQMFRWLS-VDDDUTQTSA-N	c1cc(ccc1C=CC(=O)OC[C@H](COC1C(C(C(C(CO)O1)O)O)O)O)O
NPC127209	DOOHDGFTLGCFTC-JUVHOOAWSA-N	n.a.	n.a.	n.a.	536.15	-2.501	0.338	1.2	13.0	5.0	186.74	8.0	4.0	InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3/t16-,18+,19-,20-,25+/m1/s1	DOOHDGFTLGCFTC-JUVHOOAWSA-N	COc1cc(c2c(=O)cc(c3ccc(c(c3OC)OC)O)oc2c1OC)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)O
NPC12722	Perviridisinol A	n.a.	CHEMBL2331815	71658234	456.36	-5.855	4.758	5.744	3.0	1.0	54.37	5.0	5.0	InChI=1S/C30H48O3/c1-18(2)16-21(31)25(33)19(3)20-10-12-28(7)23-9-8-22-26(4,5)24(32)11-13-29(22)17-30(23,29)15-14-27(20,28)6/h16,19-20,22-25,32-33H,8-15,17H2,1-7H3/t19-,20+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1	VBULICPMWLGKQS-SCWKFBCUSA-N	CC(=CC(=O)[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O)C
NPC127223	GAFPJWXTPMGCFQ-BHYNMZESSA-N	n.a.	n.a.	5317987	376.22	-3.601	2.089	2.039	5.0	2.0	83.83	2.0	4.0	InChI=1S/C15H22O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(18)15(3,4)19-13/h5-6,9,12,14,16-18H,7H2,1-4H3/t9-,12+,14-/m0/s1	GAFPJWXTPMGCFQ-BHYNMZESSA-N	Cc1cc2c(cc1O)[C@H](C)[C@@H](C[C@@H](C(C)(C)O2)O)O
NPC127233	XEDYWOVSWKYCOS-IYMIQRSASA-N	n.a.	n.a.	n.a.	524.1	-3.803	4.421	6.258	5.0	2.0	83.83	5.0	3.0	InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3/t12-,13+,20+,21-/m0/s1	XEDYWOVSWKYCOS-IYMIQRSASA-N	C[C@H]1[C@@H](C)[C@@H](c2cc(c(c(c2)OC)OC)OC)O[C@H]1c1ccc(c(c1)OC)O
NPC127235	Shanzhiside	(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid	CHEMBL518392	11948668	392.13	-0.717	-0.459	-1.076	11.0	7.0	186.37	4.0	3.0	InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1	YSIFYNVXJOGADM-KDYWOABDSA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC127236	QETMYTMLGOYCEH-KWLWEVDOSA-N	n.a.	n.a.	n.a.	454.34	-4.836	4.303	4.971	3.0	1.0	54.37	6.0	4.0	InChI=1S/C21H26O8/c1-7-21(10-27-14(5)23)8-16(28-15(6)24)17-12(3)20(25)29-19(17)18(21)11(2)9-26-13(4)22/h7,16-19H,1-3,8-10H2,4-6H3/t16-,17+,18+,19-,21+/m0/s1	QETMYTMLGOYCEH-KWLWEVDOSA-N	C=C[C@@]1(C[C@@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)COC(=O)C)OC(=O)C)COC(=O)C
NPC127243	ATIJEYKWILXYJC-LJAQVGFWSA-N	n.a.	n.a.	n.a.	468.45	-7.242	4.874	10.736	3.0	1.0	46.53	28.0	0.0	InChI=1S/C30H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(31)26-23-21-24-28-33-30(32)27-6-4-2/h29,31H,3-28H2,1-2H3/t29-/m0/s1	ATIJEYKWILXYJC-LJAQVGFWSA-N	CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCOC(=O)CCCC)O
NPC12725	BNMGUJRJUUDLHW-JVOLWNJSSA-N	n.a.	n.a.	n.a.	974.51	-2.891	1.184	1.858	20.0	13.0	335.44	10.0	8.0	InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,44+,45-,46+,47+,48+/m0/s1	BNMGUJRJUUDLHW-JVOLWNJSSA-N	C[C@H]1CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5[C@H](C[C@@]34C)O)O)O)[C@@H]2[C@@H]1C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC127254	AEQPLRPDNSGKQU-IBUOUAFVSA-N	n.a.	n.a.	n.a.	552.16	-3.685	0.781	2.843	11.0	8.0	201.28	5.0	5.0	InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12-,19-,23-,26+,27-,29+/m1/s1	AEQPLRPDNSGKQU-IBUOUAFVSA-N	C[C@H](c1ccc(cc1)O)c1c(c(c(c2c(=O)cc(c3ccc(cc3)O)oc12)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC127265	HYVHAPROKWELKE-OWGXCHQZSA-N	n.a.	n.a.	n.a.	348.19	-4.248	2.92	3.098	5.0	1.0	72.83	4.0	2.0	InChI=1S/C20H28O5/c1-11(2)9-16(22)24-18-13(4)8-6-7-12(3)10-15(21)17-14(5)20(23)25-19(17)18/h8,10-11,15,17-19,21H,5-7,9H2,1-4H3/b12-10+,13-8+/t15-,17+,18+,19-/m1/s1	HYVHAPROKWELKE-OWGXCHQZSA-N	CC(C)CC(=O)O[C@H]1/C(=C/CC/C(=C/[C@H]([C@@H]2C(=C)C(=O)O[C@@H]12)O)/C)/C
NPC127267	CTGZTWRVWWXORU-CWBSQMFJSA-N	n.a.	n.a.	n.a.	348.19	-4.113	3.208	3.513	5.0	0.0	65.13	4.0	3.0	InChI=1S/C20H28O5/c1-6-12(3)18(21)23-14-10-11(2)8-7-9-20(5)17(25-20)16-15(14)13(4)19(22)24-16/h8,12,14-17H,4,6-7,9-10H2,1-3,5H3/b11-8+/t12-,14+,15-,16-,17+,20+/m1/s1	CTGZTWRVWWXORU-CWBSQMFJSA-N	CC[C@@H](C)C(=O)O[C@H]1C/C(=C/CC[C@@]2(C)[C@H]([C@H]3[C@@H]1C(=C)C(=O)O3)O2)/C
NPC127274	KUECBJOPWMRHEX-AWEZNQCLSA-N	n.a.	n.a.	793837	297.14	-1.432	2.531	1.672	4.0	2.0	50.72	2.0	4.0	InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m0/s1	KUECBJOPWMRHEX-AWEZNQCLSA-N	COc1cc2CCN[C@H]3Cc4ccc(cc4-c(c23)c1OC)O
NPC127276	DVUJULGIOINVNJ-ZXGBZNCISA-N	n.a.	n.a.	102110859	434.22	-4.273	1.676	1.992	6.0	0.0	59.08	0.0	9.0	InChI=1S/C26H30N2O4/c29-19-9-13-21-22-14-10-20(30)32-26(14)12-16(28-8-4-2-6-18(26)28)24(22)23(21)15-11-25(13,31-19)17-5-1-3-7-27(15)17/h9-10,15-18,21-24H,1-8,11-12H2/t15-,16-,17+,18+,21+,22+,23+,24+,25-,26-/m1/s1	DVUJULGIOINVNJ-ZXGBZNCISA-N	C1CCN2[C@@H]3C[C@@]4(C(=CC(=O)O4)[C@H]4[C@@H]5C6=CC(=O)O[C@@]76C[C@H]([C@@H]5[C@@H]34)N3CCCC[C@@H]73)[C@@H]2C1
NPC12728	(1S,2R,5S,6R)-2-(5-Methoxy-3,4-Methylenedioxyphenyl)-6-(3,4-Dihydroxy-5-Methoxyphenyl)-3,7-Dioxabicyclo[3.3.0]Octane	5-[(3R,3aS,6R,6aS)-6-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-methoxybenzene-1,2-diol	CHEMBL376820	16215160	402.13	-3.754	2.811	2.386	8.0	2.0	95.84	4.0	5.0	InChI=1S/C21H22O8/c1-24-15-4-10(3-14(22)18(15)23)19-12-7-27-20(13(12)8-26-19)11-5-16(25-2)21-17(6-11)28-9-29-21/h3-6,12-13,19-20,22-23H,7-9H2,1-2H3/t12-,13-,19+,20+/m1/s1	VVGTYCADBJEFMD-VLSDQLEDSA-N	COc1cc(cc(c1O)O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c2c(c1)OCO2
NPC127285	QLCCQRBUPHVRDT-JHTAHENJSA-N	n.a.	n.a.	n.a.	797.25	-4.385	0.711	1.628	18.0	8.0	277.35	7.0	8.0	InChI=1S/C17H18O5/c1-9-5-4-6-12-7-13(22-17(12)19)14-10(2)8-20-16(14)15(9)21-11(3)18/h5,7-8,13,15H,4,6H2,1-3H3/b9-5+/t13-,15+/m1/s1	QLCCQRBUPHVRDT-JHTAHENJSA-N	C/C/1=C\CCC2=C[C@H](c3c(C)coc3[C@H]1OC(=O)C)OC2=O
NPC127295	Cupacinoside	[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate	CHEMBL1775012	52951499	766.41	-4.131	3.746	4.664	14.0	2.0	182.58	23.0	2.0	InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33+,34-,35-,36+,37+,38+,39+,40-/m0/s1	WIVIEKSHGBRJOH-UZZLBKCXSA-N	C/C(=C\CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O)O)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
NPC127296	DAPUVWUGKNRLJU-UHFFFAOYSA-N	n.a.	n.a.	n.a.	260.03	-3.498	1.937	1.878	6.0	4.0	111.13	0.0	3.0	InChI=1S/C13H8O6.C7H14O4/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18;1-2-5-7(10)6(9)4(8)3-11-5/h1-4,14-17H;4-10H,2-3H2,1H3	DAPUVWUGKNRLJU-UHFFFAOYSA-N	c1c(cc2c(c1O)c(=O)c1cc(c(cc1o2)O)O)O.CCC1C(C(C(CO1)O)O)O
NPC127299	HLICNYYAPSKSMY-VLDYRDDYSA-N	n.a.	n.a.	n.a.	396.32	-5.724	4.084	7.717	4.0	0.0	60.44	21.0	0.0	InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3/b22-20+/t23-/m1/s1	HLICNYYAPSKSMY-VLDYRDDYSA-N	CCCCCCCCCCCCCCCCC/C=C(\[C@@H](C(=O)C)O)/C(=O)OC
NPC127302	VEBVPUXQAPLADL-WOVWOYSOSA-N	n.a.	n.a.	9975051	348.19	-3.041	2.048	1.897	5.0	4.0	97.99	1.0	4.0	InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1	VEBVPUXQAPLADL-WOVWOYSOSA-N	CC1=CC23[C@H](C)C[C@@H]4[C@H](C(C=C(CO)[C@H]([C@@]3([C@H]1O)O)O)C2=O)C4(C)C
NPC127326	Isosafrole	5-[(E)-prop-1-enyl]-1,3-benzodioxole	CHEMBL487603	637796	162.07	-3.165	2.629	2.41	2.0	0.0	18.46	1.0	2.0	InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+	VHVOLFRBFDOUSH-NSCUHMNNSA-N	C/C=C/c1ccc2c(c1)OCO2
NPC127332	OAKQXDBQNMCTKD-XCODYQFDSA-N	n.a.	n.a.	n.a.	202.12	-0.498	-0.857	-0.105	4.0	2.0	74.6	9.0	0.0	InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14)/b7-6+/t9-/m1/s1	OAKQXDBQNMCTKD-XCODYQFDSA-N	C(CCCO)CC[C@H](/C=C/C(=O)O)O
NPC127341	XMIIGOLPHOKFCH-UHFFFAOYSA-M	n.a.	n.a.	4740700	150.07	-1.58	2.237	1.786	2.0	1.0	37.3	3.0	1.0	InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1	XMIIGOLPHOKFCH-UHFFFAOYSA-M	c1ccc(cc1)CCC(=O)[O-]
NPC127343	Phenyl Propionic Acid	3-phenylpropanoic acid	CHEMBL851	107	150.07	-1.58	2.237	1.786	2.0	1.0	37.3	3.0	1.0	InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)	XMIIGOLPHOKFCH-UHFFFAOYSA-N	OC(=O)CCc1ccccc1
NPC127356	MRLXFQWCSNFUCF-FNORWQNLSA-N	n.a.	n.a.	11138782	224.04	-3.083	1.467	2.289	1.0	0.0	23.06	6.0	0.0	InChI=1S/C8H16OS3/c1-4-8(2)11-10-6-5-7-12(3)9/h5,7-8H,4,6H2,1-3H3/b7-5+	MRLXFQWCSNFUCF-FNORWQNLSA-N	CCC(C)SSC/C=C/S(=O)C
NPC127365	UDYKDZHZAKSYCO-BEPWVNQCSA-N	n.a.	n.a.	n.a.	934.07	-4.249	0.618	1.458	26.0	16.0	455.18	0.0	10.0	InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31-,34-,35-,36+/m1/s1	UDYKDZHZAKSYCO-BEPWVNQCSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC2=O)OC(=O)c2cc(c(c(c2-c2c4c(-c5c6c(c(c(c5O)O)O)[C@H]([C@H]([C@H]3OC4=O)OC6=O)O)c(c(c2O)O)O)O)O)O)c(c(c1O)O)O
NPC127385	XACDKHBZZCTLAX-LFHIGAQHSA-N	n.a.	n.a.	n.a.	494.22	-3.631	1.535	2.684	10.0	0.0	126.96	14.0	3.0	InChI=1S/C25H34O10/c1-7-14(4)8-20(28)35-24-21-18(9-19(33-15(5)26)25(21)12-32-25)17(11-31-24)10-30-23(29)22(13(2)3)34-16(6)27/h9,11,13-14,19,21-22,24H,7-8,10,12H2,1-6H3/t14-,19+,21-,22-,24+,25-/m1/s1	XACDKHBZZCTLAX-LFHIGAQHSA-N	CC[C@@H](C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@@]32CO3)OC(=O)C)C(=CO1)COC(=O)[C@@H](C(C)C)OC(=O)C
NPC127387	VJFUPGQZSXIULQ-VKTMSVCMSA-N	n.a.	n.a.	5371904	372.19	-4.586	2.999	3.384	5.0	0.0	69.67	10.0	2.0	InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+	VJFUPGQZSXIULQ-VKTMSVCMSA-N	C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(/C=C(\C)/C(=O)OC)C1(C)C
NPC127389	Acerogenin B	n.a.	CHEMBL462920	10913542	298.16	-4.644	3.674	4.339	3.0	2.0	49.69	0.0	4.0	InChI=1S/C19H22O3/c20-16-4-2-1-3-14-6-10-17(11-7-14)22-19-13-15(5-9-16)8-12-18(19)21/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m0/s1	BDTAPCJUUZRFKY-INIZCTEOSA-N	C1CC[C@@H](CCc2ccc(c(c2)Oc2ccc(C1)cc2)O)O
NPC127390	WSMKGRUZKFLEAE-ZOVWYONTSA-N	n.a.	n.a.	101574750	516.29	-2.224	0.477	-0.398	10.0	8.0	180.3	7.0	4.0	InChI=1S/C26H44O10/c1-24(12-29)8-15(30)9-25(2)16-5-6-26(19(31)11-28,7-14(16)3-4-18(24)25)13-35-23-22(34)21(33)20(32)17(10-27)36-23/h7,15-23,27-34H,3-6,8-13H2,1-2H3/t15-,16+,17-,18+,19-,20-,21+,22-,23-,24-,25-,26+/m1/s1	WSMKGRUZKFLEAE-ZOVWYONTSA-N	C[C@@]1(C[C@H](C[C@]2(C)[C@H]3CC[C@](C=C3CC[C@@H]12)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](CO)O)O)CO
NPC127394	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	n.a.	n.a.	442118	216.13	-1.401	1.815	1.488	3.0	2.0	37.05	1.0	3.0	InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C[C@@H]1c2c(CCN1)c1ccc(cc1[nH]2)OC
NPC127402	(E)-2-(4,5-Dihydroxy-2-{3-[(4-Hydroxyphenethyl)Amino]-3-Oxopropyl}Phenyl)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-N-(4-Acetamidobutyl)Acrylamide	(E)-N-(4-acetamidobutyl)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide	CHEMBL2337119	71524308	635.28	-3.953	2.136	1.45	12.0	7.0	186.68	19.0	3.0	InChI=1S/C34H41N3O9/c1-21(38)35-13-4-5-14-37-34(44)27(16-23-17-30(45-2)33(43)31(18-23)46-3)26-20-29(41)28(40)19-24(26)8-11-32(42)36-15-12-22-6-9-25(39)10-7-22/h6-7,9-10,16-20,39-41,43H,4-5,8,11-15H2,1-3H3,(H,35,38)(H,36,42)(H,37,44)/b27-16+	HJDHQNBCJWHUOS-JVWAILMASA-N	COc1cc(/C=C(\c2cc(O)c(cc2CCC(=NCCc2ccc(cc2)O)O)O)/C(=NCCCCN=C(O)C)O)cc(c1O)OC
NPC127406	2',4,6'-Trihydroxy-4'-Methoxydihydrochalcone 2'-O-Beta-D-Glucopyranoside 2''-Acetate	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl] acetate	CHEMBL520776	11431848	492.16	-3.859	1.636	1.533	11.0	5.0	172.21	10.0	3.0	InChI=1S/C24H28O11/c1-12(26)33-23-22(31)21(30)19(11-25)35-24(23)34-18-10-15(32-2)9-17(29)20(18)16(28)8-5-13-3-6-14(27)7-4-13/h3-4,6-7,9-10,19,21-25,27,29-31H,5,8,11H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1	MLDPUOQFWOXHRX-PFKOEMKTSA-N	OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C
NPC127408	Rabdoloxin B	n.a.	CHEMBL551178	25195035	350.21	-2.72	1.335	1.454	5.0	4.0	97.99	0.0	4.0	InChI=1S/C20H30O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1	KULWEPZCKNERAS-XZSSXRBVSA-N	C=C1[C@@H]2[C@H]([C@@H]([C@H]3[C@]4(C)CCCC(C)(C)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O)O)O
NPC127409	FHNDNKXNYNJSEZ-VBNZEHGJSA-N	n.a.	n.a.	n.a.	274.12	-3.972	2.488	2.999	4.0	0.0	51.97	0.0	4.0	InChI=1S/C16H18O4/c1-9-8-18-11-7-15(2)12(19-15)5-4-10-6-16(3,13(9)11)20-14(10)17/h6,8,12H,4-5,7H2,1-3H3/t12-,15-,16+/m0/s1	FHNDNKXNYNJSEZ-VBNZEHGJSA-N	Cc1coc2C[C@@]3(C)[C@H](CCC4=C[C@](C)(c12)OC4=O)O3
NPC127415	4-O-Beta-D-Glucopyranosyl-1,7-Dihydroxyxanthone	1,7-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one	CHEMBL2436933	72375429	406.09	-4.056	0.266	0.237	10.0	6.0	170.05	3.0	4.0	InChI=1S/C19H18O10/c20-6-12-15(24)16(25)17(26)19(29-12)28-11-4-2-9(22)13-14(23)8-5-7(21)1-3-10(8)27-18(11)13/h1-5,12,15-17,19-22,24-26H,6H2/t12-,15-,16+,17-,19-/m1/s1	PSDBZYXVXTYMAQ-PITHAFQJSA-N	c1cc2c(cc1O)c(=O)c1c(ccc(c1o2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC127416	NWJBWNIUGNXJGO-RPULLILYSA-N	n.a.	n.a.	11809635	400.17	-1.908	-0.347	-0.26	9.0	5.0	153.75	6.0	2.0	InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1	NWJBWNIUGNXJGO-RPULLILYSA-N	C[C@@H]1[C@H]([C@H]([C@H](n2cc(c(=N)nc2O)F)O1)OC(=O)C)OC(=O)C
NPC127423	LMEHVEUFNRJAAV-XNSMQBOTSA-N	n.a.	n.a.	24721483	424.14	-4.258	0.311	1.474	10.0	3.0	148.82	1.0	6.0	InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18+,19-,20-/m1/s1	LMEHVEUFNRJAAV-XNSMQBOTSA-N	C[C@@H]1C(=O)O[C@H]2CC34[C@H]5[C@@H]([C@@H](C(C)(C)C)[C@]63[C@H](C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O)O)O
NPC127426	DDLAIUOYTHJYGD-QLFBSQMISA-N	n.a.	n.a.	12011811	445.26	-2.294	5.861	8.644	4.0	1.0	43.48	4.0	5.0	InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,13-14H,1,3,7-10H2,2,4H3/t13-,14+,15-/m1/s1	DDLAIUOYTHJYGD-QLFBSQMISA-N	C=C(C)[C@@H]1CC[C@@]2(C)CC=CC(=C)[C@@H]2C1
NPC127429	LELFYNPFJFAEND-UHFFFAOYSA-N	n.a.	n.a.	16130312	1874.19	-1.076	1.7	2.88	52.0	29.0	877.36	20.0	14.0	InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2	LELFYNPFJFAEND-UHFFFAOYSA-N	c1c(cc(c(c1O)O)O)C(=O)OC1C2C(COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)Oc2c(cc(c(c2O)O)O)C(=O)OC2C(C(C3C(COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O2)OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2)O)O)O)OC(C1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC127430	Sophocarpine	n.a.	CHEMBL377725	115269	246.17	-1.709	2.143	1.858	3.0	0.0	23.55	0.0	4.0	InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1	AAGFPTSOPGCENQ-JLNYLFASSA-N	O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3
NPC127435	HEPHYCJJLAUKSB-UHFFFAOYSA-N	n.a.	n.a.	95593	690.33	-2.196	0.889	0.83	13.0	7.0	212.67	9.0	6.0	InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3	HEPHYCJJLAUKSB-UHFFFAOYSA-N	CC(Cc1ccccc1)C=O
NPC127446	FQLXILLXEWJGFO-AWEZNQCLSA-N	n.a.	n.a.	134714971	234.13	-2.784	1.645	1.775	3.0	2.0	57.53	2.0	2.0	InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3/t14-/m0/s1	FQLXILLXEWJGFO-AWEZNQCLSA-N	Cc1cc2C[C@@](C)(C(=O)c2c(C)c1CCO)O
NPC127447	Techtochrysin	5-hydroxy-7-methoxy-2-phenylchromen-4-one	CHEMBL164841	5281954	268.07	-4.002	3.072	3.929	4.0	1.0	59.67	2.0	3.0	InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3	IRZVHDLBAYNPCT-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3ccccc3)oc2c1)O
NPC127453	GRUFVOWENLTELM-HVUBWGAZSA-N	n.a.	n.a.	n.a.	444.37	-3.745	4.216	5.066	4.0	2.0	52.57	5.0	4.0	InChI=1S/C28H48N2O2/c1-17(2)14-25(32)29-20-12-13-27(4)19(15-20)8-9-21-23-11-10-22(18(3)30(6)7)28(23,5)16-24(31)26(21)27/h14,18-24,26,31H,8-13,15-16H2,1-7H3,(H,29,32)/t18-,19-,20-,21-,22+,23-,24+,26+,27-,28+/m0/s1	GRUFVOWENLTELM-HVUBWGAZSA-N	CC(=CC(=N[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)C[C@H]([C@H]23)O)C1)O)C
NPC127454	SAQBCDZRDUPHCG-UHFFFAOYSA-N	n.a.	n.a.	618065	303.15	-1.588	1.228	0.845	5.0	2.0	62.16	2.0	4.0	InChI=1S/C17H21NO4/c1-21-13-6-10-8-18-4-3-9-5-12(19)17(20)15(16(9)18)11(10)7-14(13)22-2/h5-7,12,15-17,19-20H,3-4,8H2,1-2H3	SAQBCDZRDUPHCG-UHFFFAOYSA-N	COc1cc2CN3CCC4=CC(C(C(c2cc1OC)C34)O)O
NPC127460	WEYUEBJEXMHHGK-KCLPQUSMSA-N	n.a.	n.a.	10431468	406.24	-3.651	2.9	2.637	6.0	2.0	77.38	12.0	1.0	InChI=1S/C23H34O6/c1-7-28-19(16-23(3,4)25)13-17(2)10-12-29-22-20(26-5)14-18(9-8-11-24)15-21(22)27-6/h8-10,14-16,24-25H,7,11-13H2,1-6H3/b9-8+,17-10+,19-16-	WEYUEBJEXMHHGK-KCLPQUSMSA-N	CCO/C(=C\C(C)(C)O)/C/C(=C/COc1c(cc(/C=C/CO)cc1OC)OC)/C
NPC127462	SERHXTVXHNVDKA-SCSAIBSYSA-N	n.a.	n.a.	736053	484.32	-3.757	2.954	3.716	5.0	4.0	97.99	2.0	5.0	InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1	SERHXTVXHNVDKA-SCSAIBSYSA-N	CC1(C)COC(=O)[C@H]1O
NPC127467	MYLXGCVCCZCOHU-LXTVHRRPSA-N	n.a.	n.a.	6429080	222.2	-3.879	3.789	4.005	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(14(13)16)8-7-11(3)9-15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1	MYLXGCVCCZCOHU-LXTVHRRPSA-N	CC(C)[C@@H]1CC[C@@H](C)[C@]2(CCC(=C2)C)[C@@H]1O
NPC127471	DCSNHDPBKWCHTF-VXZVTHBPSA-N	n.a.	n.a.	n.a.	698.57	-3.586	4.852	11.136	8.0	4.0	125.68	35.0	1.0	InChI=1S/C41H78O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(40(46)47-2)48-41-39(45)38(44)37(43)36(34-42)49-41/h28-29,35-39,41-45H,3-27,30-34H2,1-2H3/b29-28+/t35-,36-,37-,38+,39-,41-/m1/s1	DCSNHDPBKWCHTF-VXZVTHBPSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC127487	MOQQBSZILUXXBS-JAVALAMKSA-N	n.a.	n.a.	n.a.	741.58	-2.592	4.81	9.207	10.0	7.0	168.94	35.0	1.0	InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(45)34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)43-41(50)36(46)31-29-27-25-22-14-12-10-8-6-4-2/h16-17,28,30,34-40,42,44-49H,3-15,18-27,29,31-33H2,1-2H3,(H,43,50)/t34-,35-,36+,37+,38+,39-,40+,42+/m0/s1	MOQQBSZILUXXBS-JAVALAMKSA-N	CCCCCCCCC=CCCCCCCCC=C[C@@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)N=C([C@@H](CCCCCCCCCCCC)O)O)O
NPC127488	ZIIBNXKQZAUBRD-IVIOCOLCSA-N	n.a.	n.a.	n.a.	578.16	-3.995	-0.018	0.565	14.0	9.0	239.97	5.0	5.0	InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16-,19-,20-,21+,22+,23-,24+,26+,27+/m1/s1	ZIIBNXKQZAUBRD-IVIOCOLCSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O
NPC127491	Goniothalamin	(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one	CHEMBL464443	6440856	200.08	-3.247	2.137	2.652	2.0	0.0	26.3	2.0	2.0	InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1	RLGHFVLWYYVMQZ-BZYZDCJZSA-N	c1ccc(cc1)/C=C/[C@H]1CC=CC(=O)O1
NPC127495	PILNLZBGFDTUIN-UHFFFAOYSA-N	n.a.	n.a.	n.a.	622.09	-4.699	1.536	4.1	12.0	4.0	201.8	2.0	8.0	InChI=1S/C19H16N2O4/c1-25-16-9-12-17-13(6-7-15(23)19(17)24)21-18(12)14(20-16)8-10-2-4-11(22)5-3-10/h2-7,9,21-24H,8H2,1H3	PILNLZBGFDTUIN-UHFFFAOYSA-N	COc1cc2c3c(ccc(c3O)O)[nH]c2c(Cc2ccc(cc2)O)n1
NPC127508	BVZWTQCTAVYACS-YRCPJHLLSA-N	n.a.	n.a.	n.a.	841.5	-4.248	4.224	6.482	13.0	4.0	163.63	9.0	9.0	InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37-,38+,40-,41+,42+,43-,44+,45-,46-,47+/m0/s1	BVZWTQCTAVYACS-YRCPJHLLSA-N	C[C@H]1C[C@H]2[C@@H]3[C@@H](C[C@@]4([C@@H](C)C[C@@H](C)CN4)O3)O[C@](C1)(CC(=C)[C@@H]1[C@@H](C)C[C@@H](C)[C@@]([C@@H]([C@@H]3C[C@@H]4[C@@H](C[C@@H](C)[C@@]5(CC[C@]6(CC=C[C@@H](C=CCCC(=O)O)O6)O5)O4)O3)O)(O)O1)O2
NPC127524	ZKVZSBSZTMPBQR-OWOJBTEDSA-N	n.a.	n.a.	11334208	530.22	-4.964	0.526	1.051	10.0	3.0	160.57	3.0	6.0	InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1+	ZKVZSBSZTMPBQR-OWOJBTEDSA-N	C\1=C/CCCCCCCC(=O)CCCCCCC1
NPC127530	Picrasinoside D	n.a.	CHEMBL442875	44576018	598.3	-3.851	2.236	1.771	12.0	4.0	170.44	7.0	5.0	InChI=1S/C30H46O12/c1-12-8-17(37-6)27(36)30(5)15(12)9-19-29(4)16(13(2)24(38-7)25(26(29)30)39-14(3)32)10-20(41-19)42-28-23(35)22(34)21(33)18(11-31)40-28/h8,12-13,15-16,18-26,28,31,33-35H,9-11H2,1-7H3/t12-,13-,15+,16+,18-,19-,20+,21-,22+,23-,24+,25-,26+,28+,29-,30+/m1/s1	HEYCCSZPZMLAOR-IKZOBRIXSA-N	C[C@@H]1C=C(C(=O)[C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)[C@@H](C[C@@H](O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](C)[C@@H]([C@H]([C@H]23)OC(=O)C)OC)OC
NPC127544	FHNXNPZYUNFIQX-SFEDZAPPSA-N	n.a.	n.a.	101131110	509.23	-3.09	0.233	1.24	11.0	8.0	192.93	5.0	7.0	InChI=1S/C25H35NO10/c1-12(2)22(32)17(35-16(29)14-6-5-9-26-14)23(33)19(11-27)10-21(31)18(22,4)25(23,34)24(36-21)15(28)13(3)7-8-20(19,24)30/h5-6,9,12-13,15,17,26-28,30-34H,7-8,10-11H2,1-4H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1	FHNXNPZYUNFIQX-SFEDZAPPSA-N	CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@]1(C)[C@@]2([C@]1([C@@H]([C@@H](C)CC[C@]31O)O)O4)O)O)CO)O)OC(=O)c1ccc[nH]1)O
NPC127546	Quercetin-3-O-Rhamnoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	CHEMBL2262641	15939939	448.1	-4.024	0.861	1.438	11.0	7.0	190.28	3.0	4.0	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m1/s1	OXGUCUVFOIWWQJ-JHPRLSDPSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O
NPC127558	YLWJMUPPJKELEC-RSWURYEXSA-N	n.a.	n.a.	10643393	378.28	-4.197	2.884	3.644	4.0	1.0	63.6	18.0	0.0	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+/t23-/m1/s1	YLWJMUPPJKELEC-RSWURYEXSA-N	CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)C[C@H](COC(=O)C)O
NPC127570	YGYSWSPXSCQPRC-UHFFFAOYSA-N	n.a.	n.a.	522161	96.06	-0.851	0.92	1.092	1.0	0.0	17.07	0.0	1.0	InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,9,11H,1,5,7H2,2-3H3	YGYSWSPXSCQPRC-UHFFFAOYSA-N	C=C1C=CC(CC1)C(C)(C)O
NPC127581	ZPIIXVYSZMGSSR-ONSVJXGRSA-N	n.a.	n.a.	46938951	432.21	-2.875	0.241	0.897	7.0	4.0	128.2	1.0	5.0	InChI=1S/C24H32O7/c1-22-13(9-14(25)10-17(22)26)4-5-16-19(22)20(28)21(29)23(2)15(7-8-24(16,23)30)12-3-6-18(27)31-11-12/h3,6,11,13-17,19-20,25-26,28,30H,4-5,7-10H2,1-2H3/t13-,14-,15-,16-,17-,19-,20+,22-,23+,24+/m1/s1	ZPIIXVYSZMGSSR-ONSVJXGRSA-N	C[C@@]12[C@H](CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]2(C)[C@H](CC[C@]32O)c2ccc(=O)oc2)O)C[C@H](C[C@H]1O)O
NPC127582	Nootkatone	(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one	CHEMBL446299	1268142	218.17	-3.211	3.305	3.798	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1	WTOYNNBCKUYIKC-JMSVASOKSA-N	C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1
NPC127584	QOVVJMXNUMJWNT-AHMWTOSDSA-N	n.a.	n.a.	101493020	314.12	-3.492	2.381	3.13	5.0	4.0	94.06	1.0	4.0	InChI=1S/C18H18O5/c1-18(22)6-2-3-10-12(18)5-4-11-14(10)16(21)15(20)13-9(7-19)8-23-17(11)13/h4-5,9,19,22H,2-3,6-8H2,1H3/t9?,18-/m0/s1	QOVVJMXNUMJWNT-AHMWTOSDSA-N	C[C@@]1(CCCc2c1ccc1c2C(=O)C(=O)C2=C1OCC2CO)O
NPC127587	(+)-(8S,8'r)-3',4,4'-Trihydroxy-5,5'-Dimethoxylignan	5-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol	CHEMBL1812787	53344597	346.18	-4.169	3.736	3.736	5.0	3.0	79.15	7.0	2.0	InChI=1S/C20H26O5/c1-12(7-14-5-6-16(21)18(10-14)24-3)13(2)8-15-9-17(22)20(23)19(11-15)25-4/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13+/m0/s1	QGQBCKHIRCELEH-QWHCGFSZSA-N	COc1cc(ccc1O)C[C@@H]([C@@H](Cc1cc(O)c(c(c1)OC)O)C)C
NPC127588	OWDQPILTDJLGCN-WTOJCKNJSA-N	n.a.	n.a.	11667062	329.16	-2.264	1.086	1.493	5.0	1.0	59.0	2.0	4.0	InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13-,19+/m0/s1	OWDQPILTDJLGCN-WTOJCKNJSA-N	CN1CC[C@@]23C=C(C(=O)C[C@H]2[C@@H]1Cc1ccc(c(c31)O)OC)OC
NPC127590	BZMCHKXIXROMSY-UHFFFAOYSA-N	n.a.	n.a.	11127420	206.06	-2.452	2.257	2.351	4.0	1.0	59.67	1.0	2.0	InChI=1S/C11H10O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h3-5,12H,1-2H3	BZMCHKXIXROMSY-UHFFFAOYSA-N	Cc1cc2cc(cc(c2c(=O)o1)O)OC
NPC127594	JTTNQUCEWDQPMF-LEHBWIKQSA-N	n.a.	n.a.	6325147	430.24	-3.545	3.098	5.309	6.0	3.0	96.22	6.0	3.0	InChI=1S/C25H34O6/c1-13(2)8-9-15-19(26)18-16-12-25(7,11-10-17(16)24(5,6)29)31-22(18)20(27)21(15)30-23(28)14(3)4/h8,14,16-17,29H,9-12H2,1-7H3/t16-,17+,25-/m1/s1	JTTNQUCEWDQPMF-LEHBWIKQSA-N	CC(=CCC1=C(C(=O)C2=C([C@@H]3C[C@@](C)(CC[C@@H]3C(C)(C)O)O2)C1=O)OC(=O)C(C)C)C
NPC127601	HWOJCSDJGWOIAH-RTKZOOBDSA-N	n.a.	n.a.	n.a.	1090.52	-2.859	-0.595	0.284	24.0	13.0	380.2	14.0	9.0	InChI=1S/C52H82O24/c1-7-25(56)27-14-21(2)52(76-27)15-31(58)50(6)24-8-9-30-48(4,23(24)10-13-49(50,52)5)12-11-32(51(30,19-54)20-55)73-45-41(67)38(64)36(62)29(72-45)18-69-46-42(34(60)26(57)17-68-46)75-47-43(39(65)35(61)28(16-53)71-47)74-44-40(66)37(63)33(59)22(3)70-44/h21-22,26-30,32-47,53-55,57,59-67H,7-20H2,1-6H3/t21-,22+,26-,27+,28-,29-,30-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44+,45+,46-,47+,48-,49+,50-,52+/m1/s1	HWOJCSDJGWOIAH-RTKZOOBDSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC(=O)[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H](C(CO)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC127603	ARKWSSISMOPLRP-QHCPKHFHSA-N	n.a.	n.a.	n.a.	408.19	-3.161	3.732	6.311	5.0	3.0	86.99	5.0	3.0	InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(12-22(28)24(16)29)23-13-21(27)19-9-10-20(26)18(25(19)30-23)8-6-15(3)4/h5-6,9-12,23,26,28-29H,7-8,13H2,1-4H3/t23-/m0/s1	ARKWSSISMOPLRP-QHCPKHFHSA-N	CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2ccc(c(CC=C(C)C)c2O1)O)C
NPC127605	UBOCVBLWMPLUFQ-QMYPXSFVSA-N	n.a.	n.a.	n.a.	290.15	-3.569	2.252	2.549	4.0	0.0	56.51	2.0	3.0	InChI=1S/C17H22O4/c1-9-8-20-14-7-12-13(19)6-5-10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12,16H,5-7H2,1-4H3/t10-,12-,16+,17+/m0/s1	UBOCVBLWMPLUFQ-QMYPXSFVSA-N	Cc1coc2C[C@H]3C(=O)CC[C@H](C)[C@@]3(C)[C@@H](c12)OC(=O)C
NPC127607	YIZNZTLTBSCTAM-KYPDWISVSA-N	n.a.	n.a.	102230695	572.28	-4.857	3.624	4.42	7.0	2.0	110.13	13.0	3.0	InChI=1S/C35H40O7/c1-22(2)16-29(38)17-23(3)31-21-33(40)24(4)18-34(31)42-30-13-8-25(9-14-30)6-11-27(36)20-28(37)12-7-26-10-15-32(39)35(19-26)41-5/h6-16,18-20,23,31,33-34,37,39-40H,17,21H2,1-5H3/b11-6+,12-7+,28-20?	YIZNZTLTBSCTAM-KYPDWISVSA-N	CC(=CC(=O)CC(C)C1CC(C(=CC1Oc1ccc(/C=C/C(=O)C=C(/C=C/c2ccc(c(c2)OC)O)O)cc1)C)O)C
NPC127618	GXHNACXSPULBSI-UGTHUANNSA-N	n.a.	n.a.	6442692	480.16	-3.628	0.928	2.497	8.0	1.0	116.2	4.0	3.0	InChI=1S/C24H29ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,17-21,30H,1H2,2-6H3/b8-7-/t12-,13-,17-,18+,19-,20-,21-,23+,24+/m0/s1	GXHNACXSPULBSI-UGTHUANNSA-N	C=C1/C=C\[C@@H]([C@@]2(C)C=CC(=O)[C@H](C)[C@@H]2[C@@H]([C@@]2([C@@H](C)C(=O)O[C@H]2[C@H]1Cl)O)OC(=O)C)OC(=O)C
NPC127623	MIYYLDCMNHYDID-YZXWXWCESA-N	n.a.	n.a.	102339571	416.15	-0.529	-3.496	-2.786	13.0	9.0	218.99	10.0	2.0	InChI=1S/C15H28O13/c16-1-5(2-17)25-15-10(24)13(12(27-15)7(21)4-19)28-14-9(23)8(22)11(26-14)6(20)3-18/h5-24H,1-4H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15-/m1/s1	MIYYLDCMNHYDID-YZXWXWCESA-N	C(C(CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O)O1)O)O)O)O
NPC127624	Malvidin	2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol	CHEMBL255753	159287	331.08	-3.633	2.819	3.07	7.0	4.0	110.68	3.0	3.0	InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1	KZMACGJDUUWFCH-UHFFFAOYSA-O	COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O
NPC127630	NURPXYQPDMVKOY-UHFFFAOYSA-N	n.a.	n.a.	5315392	443.3	-4.012	2.434	2.34	5.0	3.0	78.79	0.0	6.0	InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3	NURPXYQPDMVKOY-UHFFFAOYSA-N	CC1CC2C(C(C)C3(CCC4C5CC(=O)C6CC(CCC6(C)C5C(C4=C3C)O)O)O2)NC1
NPC127632	HOXHKPYOQFWWTL-AATRIKPKSA-N	n.a.	n.a.	n.a.	258.09	-2.939	3.174	3.043	4.0	3.0	69.92	3.0	2.0	InChI=1S/C15H14O4/c1-19-15-11(7-8-13(17)14(15)18)6-5-10-3-2-4-12(16)9-10/h2-9,16-18H,1H3/b6-5+	HOXHKPYOQFWWTL-AATRIKPKSA-N	COc1c(/C=C/c2cccc(c2)O)ccc(c1O)O
NPC127635	UYEZJDNVWNIIKS-MRVPVSSYSA-N	n.a.	n.a.	148588	234.16	-3.201	2.549	3.41	2.0	1.0	37.3	2.0	2.0	InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m1/s1	UYEZJDNVWNIIKS-MRVPVSSYSA-N	Cc1cc2C[C@@H](C)C(=O)c2c(C)c1CC(=O)O
NPC127639	KOZSJSLASZUUFT-VJWFJHQPSA-N	n.a.	n.a.	6915840	478.15	-1.577	0.376	1.116	11.0	7.0	186.37	9.0	3.0	InChI=1S/C23H26O11/c24-11-18-20(30)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1	KOZSJSLASZUUFT-VJWFJHQPSA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1O)OCCc1ccc(c(c1)O)O)O)O)O
NPC127647	Lonijaposide P	(2S)-2-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate	CHEMBL3092663	76335389	521.19	-1.15	-0.811	-0.628	12.0	4.0	178.92	10.0	3.0	InChI=1S/C25H31NO11/c1-4-15-16(8-7-14-6-5-9-26(10-14)13(2)22(31)32)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4-10,12-13,15-16,18-21,24-25,27-30H,1,11H2,2-3H3/b8-7+/t13-,15+,16-,18+,19+,20-,21+,24-,25-/m0/s1	FWQZWKQALMIFIJ-ULVSZBDPSA-N	C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@H](C(=O)[O-])C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC127654	USXGDFAHMRCBBX-PFZXPCEQSA-N	n.a.	n.a.	11186287	320.24	-3.852	3.796	4.93	3.0	2.0	57.53	11.0	0.0	InChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/p-1/b17-9+,18-14+,19-13+	USXGDFAHMRCBBX-PFZXPCEQSA-N	CC(=CCC/C(=C\CC/C(=C/CC/C(=C/CO)/C)/C)/C(=O)[O-])C
NPC12766	KJIOQYGWTQBHNH-CBTSVUPCSA-N	n.a.	n.a.	11789713	174.2	-3.569	2.497	3.919	1.0	1.0	20.23	9.0	0.0	InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3/i2D2	KJIOQYGWTQBHNH-CBTSVUPCSA-N	CC(CCCCCCCCCO)([2H])[2H]
NPC127660	AVFIYMSJDDGDBQ-HERUPUMHSA-N	n.a.	n.a.	26183542	248.14	-2.704	2.475	2.401	3.0	0.0	43.37	3.0	2.0	InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13-,14-/m0/s1	AVFIYMSJDDGDBQ-HERUPUMHSA-N	C[C@H]1C[C@H]2[C@@H](CC=C1CCC(=O)C)C(=C)C(=O)O2
NPC127661	RXSYNUMMIWXLLC-UHFFFAOYSA-N	n.a.	n.a.	153441	314.08	-3.787	2.552	3.44	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-8,19-20H,1-2H3	RXSYNUMMIWXLLC-UHFFFAOYSA-N	COc1c(c2c(=O)cc(c3ccccc3)oc2c(c1OC)O)O
NPC127665	PIRMSMJKOZAZOF-QICXOPSUSA-N	n.a.	n.a.	10316592	362.21	-3.945	3.017	2.807	5.0	2.0	68.15	11.0	1.0	InChI=1S/C21H30O5/c1-15(2)11-18(23)12-16(3)8-10-26-21-19(24-4)13-17(7-6-9-22)14-20(21)25-5/h6-8,13-14,18,22-23H,1,9-12H2,2-5H3/b7-6+,16-8+	PIRMSMJKOZAZOF-QICXOPSUSA-N	C=C(C)CC(C/C(=C/COc1c(cc(/C=C/CO)cc1OC)OC)/C)O
NPC127672	SYDMVWLQJZBPIU-RHZCJSJSSA-N	n.a.	n.a.	n.a.	502.4	-5.192	5.135	6.449	4.0	1.0	55.76	3.0	5.0	InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26+,29+,30-,31+/m0/s1	SYDMVWLQJZBPIU-RHZCJSJSSA-N	CC1=C2[C@H](C(=O)[C@]3(CO)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@H]([C@](C[C@@H]1O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C
NPC127674	14-(R)-9-Hydroxyl-2,3,10-Trimethoxytetrahyrdooxyprotoberberine	(13aR)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol	CHEMBL2334884	11155278	341.16	-2.33	2.807	2.489	5.0	1.0	51.16	3.0	4.0	InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1	DKBYSDUFSXFXMP-MRXNPFEDSA-N	COc1ccc2C[C@@H]3c4cc(c(cc4CCN3Cc2c1O)OC)OC
NPC127676	4'-Hydroxydehydrokawain	6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-methoxypyran-2-one	CHEMBL464111	10243535	244.07	-2.48	2.966	2.698	4.0	1.0	59.67	3.0	2.0	InChI=1S/C14H12O4/c1-17-13-8-12(18-14(16)9-13)7-4-10-2-5-11(15)6-3-10/h2-9,15H,1H3/b7-4+	VWYHYOYHRIWSJU-QPJJXVBHSA-N	COc1cc(/C=C/c2ccc(cc2)O)oc(=O)c1
NPC127683	FKTQBZHKUPHHSC-SDUJRMPFSA-N	n.a.	n.a.	101756120	588.42	-5.828	5.849	7.668	4.0	2.0	66.76	6.0	6.0	InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10-/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1	FKTQBZHKUPHHSC-SDUJRMPFSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C\c3ccc(cc3)O)[C@@H]12)CO
NPC127684	LRRLFFLVWQTQGZ-CMJVQNDMSA-N	n.a.	n.a.	n.a.	484.09	-1.608	-0.123	-0.052	14.0	9.0	243.9	7.0	3.0	InChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17+,20-/m1/s1	LRRLFFLVWQTQGZ-CMJVQNDMSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@H]1OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC127689	Rhododendric Acid A	(1R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL2086414	70684863	470.34	-4.231	3.919	4.459	4.0	3.0	77.76	2.0	5.0	InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,19,21-24,31-32H,1,8-17H2,2-6H3,(H,33,34)/t19-,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1	VYCXQYVHRGJDEW-RXIXQDTDSA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@H]1C)C(=O)O
NPC127696	2-Methylpropyl 2-Methylpropanoate	2-methylpropyl 2-methylpropanoate	CHEMBL3188433	7351	144.12	-2.019	2.514	2.677	2.0	0.0	26.3	4.0	0.0	InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3	RXGUIWHIADMCFC-UHFFFAOYSA-N	CC(COC(=O)C(C)C)C
NPC12771	GFWRERVOFRPXKB-UHFFFAOYSA-N	n.a.	n.a.	816764	180.08	-2.393	1.988	2.48	3.0	1.0	46.53	2.0	1.0	InChI=1S/C10H12O3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5H,1-3H3,(H,11,12)	GFWRERVOFRPXKB-UHFFFAOYSA-N	Cc1cc(cc(C)c1C(=O)O)OC
NPC127720	Regelidine	n.a.	CHEMBL1951083	13968328	599.25	-3.699	3.516	4.912	9.0	1.0	121.25	9.0	6.0	InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1	MZSHQEJWMYSZEP-IMIUDZSCSA-N	O=C(c1ccccc1)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@]3(C)O)OC(=O)c1ccccc1)OC2(C)C)OC(=O)c1cccnc1
NPC127738	PKPPDYGHKDIKBH-UHFFFAOYSA-N	n.a.	n.a.	16833	214.19	-4.919	4.377	4.79	2.0	0.0	26.3	10.0	0.0	InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3	PKPPDYGHKDIKBH-UHFFFAOYSA-N	CCCCCCCCCC(=O)OC(C)C
NPC12774	Methyl Betulinate	methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate	CHEMBL295602	73493	470.38	-6.012	5.571	6.159	3.0	1.0	46.53	3.0	5.0	InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1	XNZIMRUZBOZIBC-JVRMVBBZSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]12)C(=O)OC
NPC127742	IKOBLAPERMAFGU-PHSLYXPUSA-N	n.a.	n.a.	n.a.	442.38	-5.536	4.996	5.254	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,5)11-10-23-28(22,6)15-17-30(19-31)24-18-25(2,3)12-13-26(24,4)14-16-29(23,30)7/h20,22-24,31H,8-19H2,1-7H3/t20-,22-,23+,24+,26+,27+,28-,29+,30+/m0/s1	IKOBLAPERMAFGU-PHSLYXPUSA-N	C[C@H]1C(=O)CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@]2(CO)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
NPC127743	RAUXIXDTPYPKTH-UHFFFAOYSA-N	n.a.	n.a.	579168	208.18	-4.724	3.77	4.045	1.0	0.0	17.07	3.0	1.0	InChI=1S/C14H24O/c1-10-7-6-8-14(4,5)13(10)11(2)9-12(3)15/h7,11,13H,6,8-9H2,1-5H3	RAUXIXDTPYPKTH-UHFFFAOYSA-N	CC1=CCCC(C)(C)C1C(C)CC(=O)C
NPC127749	FEOORLCKDHTOCS-SMCICNQZSA-N	n.a.	n.a.	101076550	421.28	-3.607	2.42	1.895	6.0	2.0	71.39	4.0	6.0	InChI=1S/C24H39NO5/c1-6-25-11-22(2)8-7-15(29-4)24-13-9-12-14(28-3)10-23(27,16(13)18(12)26)17(21(24)25)19(30-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1	FEOORLCKDHTOCS-SMCICNQZSA-N	CCN1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6O)([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)O)OC)OC
NPC12775	RYVZYACBVYKUHD-OUKQBFOZSA-N	n.a.	n.a.	11615704	574.42	-5.458	4.987	6.287	6.0	4.0	99.38	8.0	5.0	InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h12-13,15H,8-11,14H2,1-3H3,(H,17,18)/b13-12+	RYVZYACBVYKUHD-OUKQBFOZSA-N	CC#CC#CCCCC/C=C/C(=NCC(C)C)O
NPC127754	KYELXPJVGNZIGC-UHFFFAOYSA-N	n.a.	n.a.	5320448	524.11	-5.041	2.948	5.398	9.0	6.0	168.66	6.0	5.0	InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3	KYELXPJVGNZIGC-UHFFFAOYSA-N	CC1CC2C(C(C)C3(CCC4C(=C3C)CC3C4CC(=O)C4CC(CCC34C)O)O2)NC1
NPC127780	TVQLGEQCRYNUJZ-VBFLNORGSA-N	n.a.	n.a.	n.a.	358.21	-5.0	3.9	4.77	4.0	1.0	63.6	3.0	3.0	InChI=1S/C23H40N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21H,7-14,24H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1	TVQLGEQCRYNUJZ-VBFLNORGSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N)N(C)C
NPC127790	BITNKCGZAOAJNA-CTOJUNPXSA-N	n.a.	CHEMBL554944	44178847	494.3	-5.51	4.176	5.517	5.0	0.0	61.83	2.0	7.0	InChI=1S/C31H42O5/c1-18-15-31(35-24(18)33)16-19(25(34-6)36-31)20-9-11-28(5)22-8-7-21-26(2,3)23(32)10-12-29(21)17-30(22,29)14-13-27(20,28)4/h10,12,15,19-22,25H,7-9,11,13-14,16-17H2,1-6H3/t19-,20-,21+,22+,25+,27-,28+,29-,30+,31-/m1/s1	BITNKCGZAOAJNA-CTOJUNPXSA-N	CC1=C[C@@]2(C[C@H]([C@H]3CC[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)C(=O)C=C[C@]76C[C@@]57CC[C@]34C)[C@@H](OC)O2)OC1=O
NPC127798	Putranjivadione	(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,6-dione	CHEMBL460550	21596176	440.37	-6.244	5.333	5.749	2.0	0.0	34.14	0.0	5.0	InChI=1S/C30H48O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19,22-24H,9-18H2,1-8H3/t19-,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1	GPIWSGIAALYKPX-CITAGXGHSA-N	O=C1C[C@]2(C)[C@@H](C)C(=O)CC[C@H]2[C@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC(CC3)(C)C)C)C
NPC127801	20-O-Glucoginsenoside-Rf	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL525935	24721561	962.55	-2.702	2.505	2.025	19.0	13.0	318.37	13.0	7.0	InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1	FBFMBWCLBGQEBU-RXMALORBSA-N	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC127816	KUJRJLUCKWRGPV-MDZDMXLPSA-N	n.a.	n.a.	101652163	255.13	-4.89	3.529	3.141	3.0	0.0	31.23	3.0	2.0	InChI=1S/C16H17NO2/c1-11(2)9-10-13-15(19-4)12-7-5-6-8-14(12)17(3)16(13)18/h5-10H,1H2,2-4H3/b10-9+	KUJRJLUCKWRGPV-MDZDMXLPSA-N	C=C(C)/C=C/c1c(c2ccccc2n(C)c1=O)OC
NPC127824	(1E,3E,7R*,8R*,11E)-1-(2-Methoxypropan-2-Yl)-4,8,12-Trimethyloxabicyclo[12.1.0]-Pentadeca-1,3,11-Triene	(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene	CHEMBL1761952	54584323	318.26	-4.389	3.891	4.545	2.0	0.0	21.76	2.0	2.0	InChI=1S/C21H34O2/c1-16-8-7-15-21(5)19(23-21)14-11-17(2)10-13-18(12-9-16)20(3,4)22-6/h8,10,13,19H,7,9,11-12,14-15H2,1-6H3/b16-8+,17-10+,18-13+/t19-,21+/m1/s1	IVESFYBFQSGMDH-YMYVTDHFSA-N	COC(/C/1=C/C=C(\C)/CC[C@H]2O[C@]2(CC/C=C(/CC1)\C)C)(C)C
NPC127843	FCCQEOVLAZYVQV-FQGVJWJYSA-N	n.a.	n.a.	101630631	508.27	-3.237	0.036	0.85	9.0	5.0	153.75	5.0	5.0	InChI=1S/C27H40O9/c1-25-8-5-15(29)11-14(25)3-4-17-16(25)6-9-26(2)18(7-10-27(17,26)34)19(30)13-35-24-23(33)22(32)21(31)20(12-28)36-24/h11,16-18,20-24,28,31-34H,3-10,12-13H2,1-2H3/t16-,17+,18+,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1	FCCQEOVLAZYVQV-FQGVJWJYSA-N	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)C(=O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC127846	PJIAEESQHDEASQ-OUKQBFOZSA-N	n.a.	n.a.	6449791	339.26	-6.024	4.788	6.865	2.0	0.0	22.0	11.0	2.0	InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21-22(25)18-19-24(2)23(20)21/h12-14,16-19H,3-11,15H2,1-2H3/b13-12+	PJIAEESQHDEASQ-OUKQBFOZSA-N	CCCCCCCCCC/C=C/Cc1cccc2c(=O)ccn(C)c12
NPC127853	Phytolaccoside B	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL258392	441939	664.38	-3.624	2.096	2.609	11.0	6.0	183.21	6.0	6.0	InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1	SFZVDNKTWPZIJG-ACNZYQHGSA-N	C[C@@]1(CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)[C@@H]2C1)C(=O)O)C(=O)OC
NPC127857	Secoorthosiphol B	2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-6-ethenyl-4a-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid	CHEMBL510190	15548728	558.25	-4.557	1.469	3.468	10.0	2.0	153.5	11.0	3.0	InChI=1S/C30H38O10/c1-8-28(5)15-19(40-24(34)18-12-10-9-11-13-18)23-29(6,16-22(32)33)20(27(3,4)26(36)38-7)14-21(39-17(2)31)30(23,37)25(28)35/h8-13,19-21,23,37H,1,14-16H2,2-7H3,(H,32,33)/t19-,20+,21-,23-,28+,29+,30+/m1/s1	ZNOSNEAHXFOXRY-KKKLMDDUSA-N	COC(=O)C([C@@H]1C[C@@H](OC(=O)C)[C@@]2([C@@H]([C@@]1(C)CC(=O)O)[C@H](OC(=O)c1ccccc1)C[C@](C2=O)(C)C=C)O)(C)C
NPC127871	LOGJGKGBKZOEKZ-XWLWVQCSSA-N	n.a.	n.a.	10910221	184.15	-2.228	2.183	2.972	2.0	0.0	18.46	1.0	2.0	InChI=1S/C11H20O2/c1-5-11-8(2)6-10(4,13-11)7-9(3)12-11/h8-9H,5-7H2,1-4H3/t8-,9-,10-,11+/m0/s1	LOGJGKGBKZOEKZ-XWLWVQCSSA-N	CC[C@@]12[C@@H](C)C[C@@](C)(C[C@H](C)O1)O2
NPC127878	UFLHIIWVXFIJGU-UHFFFAOYSA-N	n.a.	n.a.	10993	100.09	-0.859	1.107	1.594	1.0	1.0	20.23	3.0	0.0	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3	UFLHIIWVXFIJGU-UHFFFAOYSA-N	CCC=CCCO
NPC127881	LDPBYJGDALCXJX-UCSFQTCVSA-N	n.a.	n.a.	11238460	541.32	-2.551	-1.82	-1.832	8.0	1.0	105.12	23.0	0.0	InChI=1S/C26H34O14/c1-9-3-11(37-25-23(35)21(33)19(31)15(7-27)39-25)5-13(17(9)29)14-6-12(4-10(2)18(14)30)38-26-24(36)22(34)20(32)16(8-28)40-26/h3-6,15-16,19-36H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1	LDPBYJGDALCXJX-UCSFQTCVSA-N	Cc1cc(cc(c2cc(cc(C)c2O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC127886	ADTIBIOIERBRIB-UHFFFAOYSA-N	n.a.	n.a.	554055	174.13	-1.353	1.234	1.442	3.0	1.0	46.53	8.0	0.0	InChI=1S/C9H18O3/c1-12-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3	ADTIBIOIERBRIB-UHFFFAOYSA-N	COC(=O)CCCCCCCO
NPC127888	Pteryxin	[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate	CHEMBL71876	5320509	386.14	-3.743	2.48	2.969	7.0	0.0	92.04	5.0	3.0	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1	LYUZYPKZQDYMEE-CCGSVPMNSA-N	C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)\C
NPC127895	LQLVWNVASQPJTG-VYOOLRBWSA-N	n.a.	n.a.	101062653	470.41	-6.872	6.025	8.033	2.0	1.0	29.46	2.0	5.0	InChI=1S/C32H54O2/c1-10-34-23-19-22-26-21(3)20(2)11-14-29(26,6)17-18-31(22,8)32(9)16-12-24-28(4,5)25(33)13-15-30(24,7)27(23)32/h19-21,23-27,33H,10-18H2,1-9H3/t20-,21+,23-,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1	LQLVWNVASQPJTG-VYOOLRBWSA-N	CCO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@H](CC[C@]3(C)[C@@H]12)O
NPC127907	ONVABDHFQKWOSV-NLPMXTIOSA-N	n.a.	n.a.	n.a.	272.25	-6.626	4.967	6.292	0.0	0.0	0.0	0.0	4.0	InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19+,20-/m1/s1	ONVABDHFQKWOSV-NLPMXTIOSA-N	C=C1C[C@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3CC[C@@H]1C2
NPC127933	Caseamembrin A	[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate	CHEMBL475676	11249785	546.32	-4.603	3.608	4.718	8.0	1.0	108.36	14.0	3.0	InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,28+,29-,30-,31-/m0/s1	TZJHOPZZDGIPGM-RKJNHNLOSA-N	CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H](C[C@H]2O)C)(C)CCC(=C)C=C)OC(=O)C
NPC127937	Tetrahydrocurcumin	1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione	CHEMBL318743	124072	372.16	-2.496	1.878	1.899	6.0	2.0	93.06	10.0	2.0	InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3	LBTVHXHERHESKG-UHFFFAOYSA-N	COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O)ccc1O
NPC12794	OZOCUXAXTUKUJV-RBFVVJNISA-N	n.a.	n.a.	n.a.	442.18	-1.444	-0.762	-0.925	10.0	7.0	177.14	6.0	3.0	InChI=1S/C21H30O10/c1-8-4-10-14(9(2)13(8)11(25)5-22)18(29)21(3,7-24)19(10)31-20-17(28)16(27)15(26)12(6-23)30-20/h4,11-12,15-17,19-20,22-28H,5-7H2,1-3H3/t11-,12+,15+,16-,17+,19+,20-,21-/m0/s1	OZOCUXAXTUKUJV-RBFVVJNISA-N	Cc1cc2c(c(C)c1[C@H](CO)O)C(=O)[C@](C)(CO)[C@@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC127944	Hop-22(29)-Ene	(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene	CHEMBL455613	92155	410.39	-7.338	5.951	8.368	0.0	0.0	0.0	1.0	5.0	InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1	HHXYJYBYNZMZKX-PYQRSULMSA-N	CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C
NPC127952	SSBZLMMXFQMHDP-WPNGSOMFSA-N	n.a.	n.a.	9904641	306.26	-4.788	4.2	4.535	2.0	1.0	29.46	1.0	2.0	InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+	SSBZLMMXFQMHDP-WPNGSOMFSA-N	CC(C)C12C/C=C(\C)/CC/C=C(\C)/CCC(C(C)(CC1)O2)O
NPC127963	GZTNBKQTTZSQNS-UHFFFAOYSA-N	n.a.	n.a.	16029	110.11	-3.3	3.19	3.249	0.0	0.0	0.0	2.0	0.0	InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3	GZTNBKQTTZSQNS-UHFFFAOYSA-N	CCCC#CCCC
NPC127975	Carpinontriols A	n.a.	CHEMBL484422	637439	344.13	-2.919	0.547	1.177	6.0	5.0	118.22	0.0	3.0	InChI=1S/C19H20O6/c20-14-3-1-10-5-12(14)13-6-11(2-4-15(13)21)8-17(23)19(25)9-18(24)16(22)7-10/h1-6,16-18,20-24H,7-9H2/t16-,17+,18+/m0/s1	QJFDNLWGPQQYCU-RCCFBDPRSA-N	c1cc(c2-c3cc(ccc3O)C[C@H](C(=O)C[C@H]([C@H](Cc1c2)O)O)O)O
NPC127979	WHYHXZBXVWMGED-UHFFFAOYSA-N	n.a.	n.a.	16072915	322.88	-3.576	0.819	2.038	4.0	4.0	83.55	2.0	1.0	InChI=1S/C8H7Br2NO3/c9-4-2-5(12)3(1-6(13)14)7(10)8(4)11/h2,12H,1,11H2,(H,13,14)	WHYHXZBXVWMGED-UHFFFAOYSA-N	C(c1c(cc(c(c1Br)N)Br)O)C(=O)O
NPC12798	HJUGFYREWKUQJT-UHFFFAOYSA-N	n.a.	n.a.	11205	327.67	-2.934	3.043	3.674	0.0	0.0	0.0	0.0	0.0	InChI=1S/CBr4/c2-1(3,4)5	HJUGFYREWKUQJT-UHFFFAOYSA-N	C(Br)(Br)(Br)Br
NPC127993	USTNWHUHFGWSGY-GNXJLENFSA-N	n.a.	n.a.	5315610	236.18	-2.565	2.565	2.821	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H24O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h7,10,13,16-17H,3,5-6,8-9H2,1-2,4H3/t13-,14+,15?/m1/s1	USTNWHUHFGWSGY-GNXJLENFSA-N	CC(C)C1=CC[C@@](C)([C@H]2CCC(=C)CC12O)O
NPC127996	CXBGOBGJHGGWIE-ACSXSLCXSA-N	n.a.	CHEMBL2001832	260535	456.23	-4.434	2.172	2.416	8.0	1.0	88.54	6.0	5.0	InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1	CXBGOBGJHGGWIE-ACSXSLCXSA-N	COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3
NPC127997	(-)-Epiglobulol	(1aR,4S,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol	CHEMBL2269082	11858788	222.2	-4.191	4.715	4.816	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15+/m1/s1	AYXPYQRXGNDJFU-RWXDJMAFSA-N	C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C
NPC128001	CCZHKEJGAJVDRC-UHFFFAOYSA-N	n.a.	n.a.	15290942	358.11	-3.937	2.546	2.663	7.0	1.0	87.36	5.0	3.0	InChI=1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-9-26-14-8-15(24-3)19(25-4)18(21)16(14)17(11)20/h5-9,21H,1-4H3	CCZHKEJGAJVDRC-UHFFFAOYSA-N	COc1ccc(cc1OC)c1coc2cc(c(c(c2c1=O)O)OC)OC
NPC128003	DPNNWDOFSGOYEK-KQASBSEXSA-N	n.a.	n.a.	21769896	428.37	-5.699	5.42	6.361	2.0	2.0	40.46	5.0	4.0	InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1	DPNNWDOFSGOYEK-KQASBSEXSA-N	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O)C(C)C
NPC128007	DXHNHQIKLTZOQX-UHFFFAOYSA-N	n.a.	n.a.	557866	169.11	-3.448	3.238	3.129	3.0	0.0	43.14	3.0	1.0	InChI=1S/C9H15NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h9H,1-7H2	DXHNHQIKLTZOQX-UHFFFAOYSA-N	C=C(CC1CCCCC1)N(=O)=O
NPC128017	DNULQWTYMFQUHB-UHFFFAOYSA-N	n.a.	n.a.	121658	414.37	-5.591	4.021	8.045	4.0	2.0	66.76	24.0	0.0	InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3	DNULQWTYMFQUHB-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
NPC128019	2,3,10,11-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline	2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline	CHEMBL2357282	10653	355.18	-2.659	3.139	2.738	5.0	0.0	40.16	4.0	4.0	InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3	YOAUKNYXWBTMMF-UHFFFAOYSA-N	COc1cc2CC3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC
NPC128027	PBWRFXQNNGSAQG-UTUOFQBUSA-N	n.a.	n.a.	135251	194.13	-2.739	2.046	2.238	2.0	0.0	26.3	3.0	2.0	InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1	PBWRFXQNNGSAQG-UTUOFQBUSA-N	CC(C)[C@]12C[C@@H]2C(=C)[C@@H](C1)OC(=O)C
NPC12804	WRFPTCIBJNYZDI-JLDCVVDUSA-N	n.a.	n.a.	n.a.	352.18	-3.274	1.409	1.677	5.0	1.0	74.37	0.0	6.0	InChI=1S/C38H61NO12/c1-8-19(4)32(44)50-31-26(41)25-20(16-39-15-18(3)10-11-22(39)35(25,7)46)21-14-36-30(37(21,31)47)28(43)27(42)29-33(36,5)13-12-24(38(29,48)51-36)49-17-23(40)34(6,45)9-2/h18-22,24-31,41-43,45-48H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,24+,25-,26-,27+,28-,29+,30+,31+,33+,34+,35-,36-,37+,38-/m1/s1	WRFPTCIBJNYZDI-JLDCVVDUSA-N	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](C)CC[C@@H]3[C@@]2(C)O)[C@H]2C[C@@]34[C@H]([C@@H]([C@@H]([C@H]5[C@]3(C)CC[C@@H]([C@@]5(O)O4)OCC(=O)[C@](C)(CC)O)O)O)[C@]12O)O
NPC128050	FLRGNOFPZHOVBJ-RZPRKSDASA-N	n.a.	n.a.	n.a.	390.13	-3.757	1.465	1.684	8.0	2.0	118.73	1.0	7.0	InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10-,11+,12-,13-,14-,15-,18-,19+,20+/m1/s1	FLRGNOFPZHOVBJ-RZPRKSDASA-N	C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@H]1C[C@@H]([C@@]1(C)[C@@H]2[C@H]2[C@@H]3[C@H]([C@@]1(C(=O)O2)O)O3)O
NPC128061	Ethyl Oleate	ethyl (Z)-octadec-9-enoate	CHEMBL2106289	5363269	310.29	-4.385	4.652	6.921	2.0	0.0	26.3	17.0	0.0	InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-	LVGKNOAMLMIIKO-QXMHVHEDSA-N	CCCCCCCC/C=C\CCCCCCCC(=O)OCC
NPC128062	2-[(4-Hydroxyphenyl)Methyl]Phenol	2-[(4-hydroxyphenyl)methyl]phenol	CHEMBL3187039	75576	200.08	-2.282	2.891	2.828	2.0	2.0	40.46	2.0	2.0	InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2	LVLNPXCISNPHLE-UHFFFAOYSA-N	Oc1ccc(cc1)Cc1ccccc1O
NPC128063	HYFWQORTIZQRLZ-OAHLLOKOSA-N	n.a.	n.a.	70697917	390.17	-4.166	2.961	3.496	7.0	1.0	91.27	9.0	3.0	InChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1	HYFWQORTIZQRLZ-OAHLLOKOSA-N	CCCCOC(C)(C)[C@@H](COc1c2c(cco2)c(c2ccc(=O)oc12)OC)O
NPC128074	DZRSDKGAWBBSFW-SCCKXXLRSA-N	n.a.	n.a.	102513752	458.34	-5.138	4.517	5.728	4.0	1.0	63.6	7.0	4.0	InChI=1S/C29H46O4/c1-18(2)7-12-26(33-19(3)30)29(6,32)25-11-10-23-22-9-8-20-17-21(31)13-15-27(20,4)24(22)14-16-28(23,25)5/h17-18,22-26,32H,7-16H2,1-6H3/t22-,23-,24-,25-,26+,27-,28-,29+/m0/s1	DZRSDKGAWBBSFW-SCCKXXLRSA-N	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)OC(=O)C
NPC128075	OAPHLAAOJMTMLY-UHFFFAOYSA-N	n.a.	n.a.	108343	128.08	-1.378	1.076	1.677	2.0	0.0	26.3	3.0	0.0	InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3	OAPHLAAOJMTMLY-UHFFFAOYSA-N	CC=C(C)C(=O)OCC
NPC12808	MCHKKYSPJGWAHQ-ZVSOPQOHSA-N	n.a.	n.a.	5321260	486.33	-3.74	3.144	4.243	5.0	3.0	94.83	2.0	5.0	InChI=1S/C30H46O5/c1-25(2)20-9-12-29(6)21(27(20,4)11-10-22(25)31)8-7-18-19-17-26(3,23(32)33)13-15-30(19,24(34)35)16-14-28(18,29)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19?,20?,21?,22-,26+,27-,28?,29+,30-/m0/s1	MCHKKYSPJGWAHQ-ZVSOPQOHSA-N	CC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(CC[C@@]5(CCC34C)C(=O)O)C(=O)O)[C@@]2(C)CC[C@@H]1O
NPC128083	KCKHUTZBJQTOQV-GUFUGUNKSA-N	n.a.	n.a.	5319584	498.1	-2.41	0.163	0.411	14.0	8.0	232.9	8.0	3.0	InChI=1S/C21H22O14/c1-32-21-18(29)17(28)16(27)13(35-21)6-33-19(30)8-4-11(24)15(26)12(5-8)34-20(31)7-2-9(22)14(25)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3/t13-,16-,17+,18-,21-/m1/s1	KCKHUTZBJQTOQV-GUFUGUNKSA-N	CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)OC(=O)c2cc(c(c(c2)O)O)O)O)O)O1)O)O)O
NPC128114	AMXZPWSPJAWQIP-LEXWSDAQSA-N	n.a.	n.a.	20056078	504.35	-3.715	3.141	3.114	6.0	5.0	118.22	2.0	5.0	InChI=1S/C30H48O6/c1-25-13-14-29(5)17(18(25)15-27(3,24(35)36)23(34)22(25)33)7-8-20-26(2)11-10-21(32)28(4,16-31)19(26)9-12-30(20,29)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21-,22+,23-,25+,26-,27-,28+,29+,30+/m0/s1	AMXZPWSPJAWQIP-LEXWSDAQSA-N	C[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]1C[C@@](C)([C@H]([C@H]2O)O)C(=O)O
NPC128115	XVMZDZFTCKLZTF-NRFANRHFSA-N	n.a.	CHEMBL522112	123617	378.12	-4.761	1.635	2.2	7.0	1.0	90.65	2.0	5.0	InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1	XVMZDZFTCKLZTF-NRFANRHFSA-N	CC[C@@]1(c2cc3-c4c(cc5c(cccc5OC)n4)Cn3c(=O)c2COC1=O)O
NPC128118	PKICXNXDFYYYGH-HDEXZQFDSA-N	n.a.	n.a.	n.a.	410.16	-3.7	-0.059	0.562	9.0	4.0	150.59	0.0	5.0	InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m1/s1	PKICXNXDFYYYGH-HDEXZQFDSA-N	CC1=CC(=O)[C@@H]([C@]2(C)[C@@H]1C[C@H]1[C@@]34CO[C@]([C@H]([C@@H](C)[C@]4([C@@H](C(=O)O1)O)O)O)([C@@H]23)O)O
NPC128123	Pseudoprototimosaponin Aiii	n.a.	CHEMBL500730	44575944	902.49	-3.4	2.569	1.522	18.0	11.0	287.14	13.0	8.0	InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21+,22-,23+,24-,25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1	ROHLIYKWVMBBFX-XNZAAYBPSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC128124	FZFOYVPJRYSIMY-UDOVHQHDSA-N	n.a.	n.a.	101306865	210.09	-1.388	0.749	0.773	4.0	2.0	70.06	1.0	2.0	InChI=1S/C11H14O4/c1-5(2)3-4-6-7(12)9(14)11-10(15-11)8(6)13/h3-4,7,9-12,14H,1-2H3/b6-4+/t7-,9-,10+,11-/m0/s1	FZFOYVPJRYSIMY-UDOVHQHDSA-N	CC(=C/C=C/1\[C@@H]([C@@H]([C@H]2[C@@H](C1=O)O2)O)O)C
NPC128143	AHWQTWBZNABQTO-UHFFFAOYSA-N	n.a.	n.a.	49771193	293.09	-1.786	-0.092	0.186	7.0	4.0	112.01	3.0	3.0	InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2	AHWQTWBZNABQTO-UHFFFAOYSA-N	c1ccc2c(c1)c(c[nH]2)OC1C(C(=O)C(C(CO)O1)O)O
NPC128152	KOJDHHJUQBZUHA-HMNPXLOQSA-N	n.a.	n.a.	n.a.	427.21	-4.102	2.815	3.75	6.0	3.0	95.86	11.0	2.0	InChI=1S/C22H34ClNO5/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16-15-22(28)18(25)14-13-17(23)21(22,2)29-20(16)27/h11-14,16-17,20,27-28H,3-10,15H2,1-2H3,(H,24,26)/t16-,17+,20+,21-,22+/m0/s1	KOJDHHJUQBZUHA-HMNPXLOQSA-N	CCCCCCCCCC=CC(=N[C@H]1C[C@]2(C(=O)C=C[C@H]([C@]2(C)O[C@H]1O)Cl)O)O
NPC128156	ASHBUMOFZXVPPC-KBASKEOJSA-N	n.a.	n.a.	54604526	710.28	-2.766	0.476	0.208	16.0	6.0	245.04	9.0	6.0	InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17?,18+,21?,22?,23?,24+,25+,26+,27+,28-,30?,32-,33+,34-/m0/s1	ASHBUMOFZXVPPC-KBASKEOJSA-N	CC(C)/C(=C/C(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)C=C(C(=O)[C@@H](C)[C@@H]2C[C@H]3OC1=O)OC1C(C(C(C(CO)O1)O)O)O)O)O)C(=O)OC)/C
NPC128174	WHGLQEZJYTZGDZ-AIEDFZFUSA-N	n.a.	n.a.	n.a.	202.17	-4.055	4.191	4.674	0.0	0.0	0.0	1.0	3.0	InChI=1S/C15H22/c1-9-5-6-15(4,11(9)3)14-8-12-10(2)7-13(12)14/h7,11-14H,1,5-6,8H2,2-4H3/t11-,12+,13-,14-,15+/m0/s1	WHGLQEZJYTZGDZ-AIEDFZFUSA-N	C=C1CC[C@](C)([C@H]1C)[C@H]1C[C@@H]2C(=C[C@H]12)C
NPC12818	Onitin	4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one	CHEMBL261243	3085044	248.14	-3.063	1.31	2.196	3.0	2.0	57.53	2.0	2.0	InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3	IWRJCMQFEMXOML-UHFFFAOYSA-N	Cc1c(CCO)c(C)c(c2CC(C)(C)C(=O)c12)O
NPC128183	YYIUHLPAZILPSG-SMILAEQMSA-N	n.a.	n.a.	49787007	198.14	-0.528	0.069	-0.828	4.0	2.0	55.56	2.0	2.0	InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1	YYIUHLPAZILPSG-SMILAEQMSA-N	CC(=O)O[C@H]1CCN2C[C@H](CCC12)N
NPC128186	VDGFKYPRROFDLY-TWMKSMIVSA-N	n.a.	n.a.	102226974	382.08	-3.302	1.513	1.147	7.0	4.0	120.36	4.0	3.0	InChI=1S/C18H19ClO7/c1-25-12-5-3-8(6-10(12)20)2-4-9-7-11(21)13-15(22)17(24)16(23)14(19)18(13)26-9/h3,5-7,14-17,20,22-24H,2,4H2,1H3/t14-,15+,16-,17+/m1/s1	VDGFKYPRROFDLY-TWMKSMIVSA-N	COc1ccc(CCc2cc(=O)c3[C@@H]([C@@H]([C@@H]([C@H](c3o2)Cl)O)O)O)cc1O
NPC128192	MOXIBUYRLMGMJE-QVHOUTHBSA-M	n.a.	n.a.	21672437	1138.1	-2.604	1.242	1.321	33.0	18.0	569.22	13.0	8.0	InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/p-1/b13-7-/t21-,26+,36-,38-,39+,40-,48+/m1/s1	MOXIBUYRLMGMJE-QVHOUTHBSA-M	c1c(cc(c(c1[O-])O)O)C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)Oc3c(cc(c(c3O)O)O)C(=O)O)C(=O)O2)O)O)O)O1)OC(=O)/C(=C\C(=O)O)/[C@H]1c2c(cc(c(c2O)O)O)C(=O)O[C@@H]1C(=O)O)O
NPC128208	Nectandrin B	4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol	CHEMBL228326	156517	344.16	-4.099	3.699	4.016	5.0	2.0	68.15	4.0	3.0	InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+	GMXMKSFJQLFOSO-JARDSOJUSA-N	C[C@H]1[C@@H](C)[C@H](c2ccc(c(c2)OC)O)O[C@@H]1c1ccc(c(c1)OC)O
NPC128209	SHANRXMTBMPTMY-UHFFFAOYSA-N	n.a.	n.a.	89022	236.14	-1.677	0.77	0.541	7.0	2.0	102.21	3.0	1.0	InChI=1S/C10H16N6O/c1-5-12-7-13-8(15-9(14-7)17-4)16-10(2,3)6-11/h5H2,1-4H3,(H2,12,13,14,15,16)	SHANRXMTBMPTMY-UHFFFAOYSA-N	CCN=c1nc([nH]c(n1)OC)NC(C)(C)C#N
NPC128216	3,5-Dihydroxy-2-Phenylchromen-4-One	3,5-dihydroxy-2-phenylchromen-4-one	CHEMBL239276	5393151	254.06	-3.581	2.562	3.541	4.0	2.0	70.67	1.0	3.0	InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H	QHYWQIVTVQAKQF-UHFFFAOYSA-N	Oc1cccc2c1c(=O)c(c(o2)c1ccccc1)O
NPC128225	VZBBAEQUQWNPFZ-ADFNFEQZSA-N	n.a.	n.a.	n.a.	460.39	-4.5	4.596	5.323	3.0	3.0	60.69	1.0	5.0	InChI=1S/C33H54O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-39H,6-15H2,1-4H3,(H,40,41,42)/t16-,17+,19-,20-,21+,22+,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+/m1/s1	VZBBAEQUQWNPFZ-ADFNFEQZSA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)OS(=O)(=O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC12823	Kamebacetal A	n.a.	CHEMBL1641883	53322744	362.21	-4.722	2.232	1.842	5.0	2.0	75.99	1.0	6.0	InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17+,18?,20+,21-/m0/s1	HZXIWBLGRBHNQF-WWXNXQHNSA-N	C=C1[C@@H]2CC[C@H]3[C@@]45[C@H](C[C@@H]([C@@]3(C1=O)[C@@H]2O)OC5OC)C(C)(C)CC[C@@H]4O
NPC128235	JOPWMIMUXCFDEM-XFYCUJTQSA-N	n.a.	n.a.	5322131	694.26	-4.193	2.418	3.524	13.0	2.0	181.19	14.0	5.0	InChI=1S/C37H42O13/c1-21(38)45-20-36-31(48-27(41)18-17-24-13-9-7-10-14-24)26(46-22(2)39)19-35(6,44)37(36)30(42)28(34(4,5)50-37)29(47-23(3)40)32(36)49-33(43)25-15-11-8-12-16-25/h7-18,26,28-32,42,44H,19-20H2,1-6H3/b18-17+/t26-,28?,29?,30?,31-,32+,35-,36?,37?/m0/s1	JOPWMIMUXCFDEM-XFYCUJTQSA-N	CC(=O)OCC12[C@H]([C@H](C[C@@](C)(C32C(C(C([C@H]1OC(=O)c1ccccc1)OC(=O)C)C(C)(C)O3)O)O)OC(=O)C)OC(=O)/C=C/c1ccccc1
NPC128238	IDZIDIXCOYCXIY-MVCVICQCSA-N	n.a.	n.a.	n.a.	383.32	-6.128	4.895	8.018	2.0	1.0	29.1	17.0	1.0	InChI=1S/C26H41NO/c1-24(2)23-27-26(28)22-18-13-11-9-7-5-3-4-6-8-10-12-15-19-25-20-16-14-17-21-25/h11,13-14,16-18,20-22,24H,3-10,12,15,19,23H2,1-2H3,(H,27,28)/b13-11+,22-18+	IDZIDIXCOYCXIY-MVCVICQCSA-N	CC(C)CN=C(/C=C/C=C/CCCCCCCCCCCc1ccccc1)O
NPC12824	Selaginellin A	4-[[6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-methylphenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one	CHEMBL1093144	46885723	480.17	-4.601	3.701	6.292	3.0	2.0	57.53	3.0	5.0	InChI=1S/C34H24O3/c1-23-7-21-32(25-11-17-29(36)18-12-25)34(31(23)22-10-24-8-15-28(35)16-9-24)33(26-5-3-2-4-6-26)27-13-19-30(37)20-14-27/h2-9,11-21,35-36H,1H3	HNNJWBQSRKGCFY-UHFFFAOYSA-N	Cc1ccc(c2ccc(cc2)O)c(c1C#Cc1ccc(cc1)O)C(=C1C=CC(=O)C=C1)c1ccccc1
NPC128246	11Beta,13-Dihydrodesacylcynaropicrin	(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one	CHEMBL464862	25103558	264.14	-1.978	1.42	0.846	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9+,10+,11+,12+,13-,14-/m1/s1	AEWOONBLAKEKSC-LZRJYULZSA-N	O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)[C@@H]([C@@H]1[C@H](CC2=C)O)C
NPC128248	Dehydroabietic Acid	(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid	CHEMBL12850	94391	300.21	-4.583	3.95	4.969	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1	NFWKVWVWBFBAOV-MISYRCLQSA-N	CC(C)c1ccc2c(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)c1
NPC128255	YUNIKDZHTDZEHX-RWCOBRMTSA-N	n.a.	n.a.	158277	540.2	-3.967	1.301	2.452	10.0	3.0	144.28	5.0	7.0	InChI=1S/C29H32O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-11,15,18-19,21-24,30,33-34H,1,12H2,2-5H3/t15-,18?,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-/m1/s1	YUNIKDZHTDZEHX-RWCOBRMTSA-N	C=C(C)[C@]12[C@@H]([C@@H](C)[C@]34C5C=C(C)C(=O)[C@]5([C@@H]([C@]5(CO)[C@H]([C@H]3[C@H]1O[C@](c1ccccc1)(O2)O4)O5)O)O)OC(=O)C
NPC128262	FIDOCHXHMJHKRW-UHFFFAOYSA-N	n.a.	n.a.	4526188	615.3	-3.941	1.873	1.592	11.0	2.0	133.22	10.0	7.0	InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3	FIDOCHXHMJHKRW-UHFFFAOYSA-N	CC(=O)OC12C3C(CC(C3OC(=O)c3ccccc3)(C(C2O)OC)O)C23C(CCC4(CN(C)C3C1C(C24)OC)COC)OC
NPC128263	QRMPRVXWPCLVNI-YYFQZIEXSA-N	n.a.	n.a.	14240392	236.18	-4.184	3.531	3.596	2.0	1.0	29.46	1.0	3.0	InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1	QRMPRVXWPCLVNI-YYFQZIEXSA-N	CC(C)[C@@H]1C[C@]23[C@@H](C)CC[C@H]2C(=C)C[C@@]1(O)O3
NPC128265	Rauniticine	n.a.	CHEMBL486933	72338	352.18	-3.18	3.541	3.812	5.0	1.0	54.56	2.0	5.0	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16+,19+/m1/s1	GRTOGORTSDXSFK-OYWVLEMYSA-N	COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C
NPC128275	SRBFZHDQGSBBOR-AIHAYLRMSA-N	n.a.	n.a.	6102353	150.05	-0.054	-2.137	-1.833	5.0	4.0	90.15	0.0	1.0	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1	SRBFZHDQGSBBOR-AIHAYLRMSA-N	C1[C@H]([C@H]([C@H]([C@@H](O)O1)O)O)O
NPC128280	Methyl (2E,6E)-3,7,11-Trimethyldodeca-2,6,10-Trienoate	methyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate	CHEMBL171329	5275508	250.19	-4.573	4.111	4.681	2.0	0.0	26.3	8.0	0.0	InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+	NWKXNIPBVLQYAB-VDQVFBMKSA-N	CC(=CCC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C
NPC128283	QRQZCZAAURIHIG-HXNDVIFYSA-N	n.a.	n.a.	101673969	552.17	-0.643	-0.5	-1.567	16.0	9.0	262.36	8.0	4.0	InChI=1S/C22H32O16/c23-3-9-12(25)14(27)16(29)21(35-9)37-19(33)8-5-34-20(11-6(8)1-2-7(11)18(31)32)38-22-17(30)15(28)13(26)10(4-24)36-22/h5-7,9-17,20-30H,1-4H2,(H,31,32)/t6-,7+,9-,10-,11+,12-,13-,14+,15+,16-,17-,20+,21+,22+/m1/s1	QRQZCZAAURIHIG-HXNDVIFYSA-N	C1C[C@@H]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC128287	MSIFWQXGXCPJTR-DIZROUMASA-N	n.a.	n.a.	101986490	280.17	-2.729	2.697	2.344	4.0	2.0	62.83	1.0	3.0	InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1	MSIFWQXGXCPJTR-DIZROUMASA-N	CC[NH+]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]7([C@H]5[C@H]6O)[C@@]([C@H]([C@H]23)OC)([C@@H]14)OCO7)OC)O)COC
NPC128288	PHHVCGYLKLDQTE-FOCLMDBBSA-N	n.a.	n.a.	6444241	962.52	-4.328	2.771	2.401	17.0	6.0	230.75	14.0	8.0	InChI=1S/C51H78O17/c1-27-41(54)45(61-9)42(55)46(64-27)68-44-29(3)63-40(25-35(44)60-8)67-43-28(2)62-39(24-34(43)59-7)65-33-18-19-47(5)32(23-33)17-20-50(57)36(47)26-37(66-38(53)16-15-31-13-11-10-12-14-31)48(6)49(56,30(4)52)21-22-51(48,50)58/h10-16,27-30,32-37,39-46,52,54-58H,17-26H2,1-9H3/b16-15+	PHHVCGYLKLDQTE-FOCLMDBBSA-N	CC1C(C(C(C(O1)OC1C(C)OC(CC1OC)OC1C(C)OC(CC1OC)OC1CCC2(C)C(CCC3(C2CC(C2(C)C(CCC32O)(C(C)O)O)OC(=O)/C=C/c2ccccc2)O)C1)O)OC)O
NPC128292	CSQMWQGLJKEASG-UHFFFAOYSA-N	n.a.	n.a.	n.a.	318.04	-3.55	1.411	1.915	8.0	2.0	131.11	2.0	3.0	InChI=1S/C15H10O8/c1-4(16)14-12(20)8-6(23-14)3-5-7(10(8)18)11(19)15(22-2)13(21)9(5)17/h3,18,20-21H,1-2H3	CSQMWQGLJKEASG-UHFFFAOYSA-N	CC(=O)c1c(c2c(cc3c(c2O)C(=O)C(=C(C3=O)O)OC)o1)O
NPC128293	Amorphigenin	n.a.	CHEMBL465552	92207	410.14	-4.692	2.837	3.069	7.0	1.0	83.45	4.0	5.0	InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1	ZJMLELXRQUXRIU-HBGVWJBISA-N	OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3C(=O)c1cc2)cc(c(c4)OC)OC
NPC128296	OYXZMSRRJOYLLO-AWBHSAGMSA-N	n.a.	n.a.	53477732	402.35	-5.498	5.768	6.26	2.0	2.0	40.46	5.0	4.0	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22-,23+,24-,25?,26+,27-/m1/s1	OYXZMSRRJOYLLO-AWBHSAGMSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O
NPC128298	JOLUNKOXJFOMSC-GECCHUQSSA-N	n.a.	n.a.	n.a.	371.14	-0.146	-2.494	-3.137	12.0	10.0	215.55	5.0	2.0	InChI=1S/C13H25NO11/c14-5-7(18)6(17)4(1-15)24-13(5)23-2-3(16)11-9(20)8(19)10(21)12(22)25-11/h3-13,15-22H,1-2,14H2/t3-,4+,5+,6+,7+,8-,9-,10-,11+,12-,13-/m0/s1	JOLUNKOXJFOMSC-GECCHUQSSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](OC[C@@H]([C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O)O2)O)O)O)O)O1)N)O)O)O
NPC128335	Butoxyethanol	2-butoxyethanol	CHEMBL284588	8133	118.1	0.0	0.813	0.85	2.0	1.0	29.46	5.0	0.0	InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3	POAOYUHQDCAZBD-UHFFFAOYSA-N	CCCCOCCO
NPC128345	SBVRPBAVNZNLKX-UHFFFAOYSA-N	n.a.	n.a.	440929	392.11	-8.302	3.514	5.163	7.0	0.0	59.26	2.0	6.0	InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1	SBVRPBAVNZNLKX-UHFFFAOYSA-N	C[n+]1cc2c(c3cc(c4cc5c(cc4c13)OCO5)OC)c(cc1c2OCO1)OC
NPC128346	Mooloolabene A	(1R,4aR,6aS,10aS,10bR,12aS)-7,7,10a,12a-tetramethyl-4,4a,6,6a,8,9,10,10b,11,12-decahydro-1H-chrysene-1,2-dicarbaldehyde	CHEMBL470045	11994055	354.26	-6.425	4.416	5.542	2.0	0.0	34.14	2.0	4.0	InChI=1S/C24H34O2/c1-22(2)11-5-12-24(4)19-10-13-23(3)18(17(19)7-9-21(22)24)8-6-16(14-25)20(23)15-26/h6-7,14-15,18-21H,5,8-13H2,1-4H3/t18-,19-,20-,21-,23-,24+/m0/s1	ZUQQZYOCHBYEJX-IFQWMDHTSA-N	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O
NPC128348	4,4'-Dihydroxy-2,6-Dimethoxydihydrochalcone	3-(4-hydroxy-2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one	CHEMBL400283	10424988	302.12	-3.522	2.94	2.66	5.0	2.0	75.99	6.0	2.0	InChI=1S/C17H18O5/c1-21-16-9-13(19)10-17(22-2)14(16)7-8-15(20)11-3-5-12(18)6-4-11/h3-6,9-10,18-19H,7-8H2,1-2H3	WRSUVSOOJHAIRI-UHFFFAOYSA-N	COc1cc(O)cc(c1CCC(=O)c1ccc(cc1)O)OC
NPC128350	Methylene Chloride	dichloromethane	CHEMBL45967	6344	83.95	-0.967	0.781	1.262	0.0	0.0	0.0	0.0	0.0	InChI=1S/CH2Cl2/c2-1-3/h1H2	YMWUJEATGCHHMB-UHFFFAOYSA-N	C(Cl)Cl
NPC128362	DRDZHMFYPWLHJH-SFTDATJTSA-N	n.a.	n.a.	643557	460.21	-4.084	3.221	3.223	8.0	2.0	111.52	14.0	2.0	InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3/t20-,21-/m0/s1	DRDZHMFYPWLHJH-SFTDATJTSA-N	CC(=O)O[C@@H](CCc1ccc(c(c1)OC)O)C[C@H](CCc1ccc(c(c1)OC)O)OC(=O)C
NPC128368	Menthyl Benzoate	[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate	CHEMBL3039111	170088	260.18	-5.217	4.868	4.914	2.0	0.0	26.3	4.0	2.0	InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1	TTYVYRHNIVBWCB-VNQPRFMTSA-N	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccccc1)C(C)C
NPC128373	LISPNEILPNWOAY-XUWHGSIVSA-N	n.a.	n.a.	11334620	266.15	-2.199	0.329	0.945	4.0	3.0	77.76	2.0	2.0	InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-11-13(17)6-12(16)9(2)15(11,3)7-10/h5,9-10,12-13,16-17H,1,4,6-7H2,2-3H3,(H,18,19)/p-1/t9-,10-,12-,13+,15-/m1/s1	LISPNEILPNWOAY-XUWHGSIVSA-N	C=C([C@@H]1CC=C2[C@H](C[C@H]([C@@H](C)[C@@]2(C)C1)O)O)C(=O)[O-]
NPC128381	NEQNPJRJYTVQSB-WZMSKDTASA-N	n.a.	n.a.	n.a.	348.23	-4.225	2.403	2.226	4.0	2.0	66.76	2.0	4.0	InChI=1S/C21H32O4/c1-13-14-6-11-21(24)19(3)9-5-8-18(2,17(23)25-4)15(19)7-10-20(21,12-14)16(13)22/h14-16,22,24H,1,5-12H2,2-4H3/t14-,15-,16+,18-,19-,20+,21-/m1/s1	NEQNPJRJYTVQSB-WZMSKDTASA-N	C=C1[C@@H]2CC[C@]3([C@]4(C)CCC[C@](C)([C@H]4CC[C@]3(C2)[C@H]1O)C(=O)OC)O
NPC128403	Viarumacids B	(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid	CHEMBL2208391	71452599	938.23	-1.604	-0.224	-0.025	25.0	13.0	420.79	19.0	5.0	InChI=1S/C41H46O25/c42-19-5-1-17(9-20(19)43)3-7-29(48)62-24-15-41(60,12-22(45)32(24)51)39(58)61-16-27-34(53)35(54)36(55)37(66-27)65-23-6-2-18(10-21(23)44)4-8-30(49)63-25-13-40(59,38(56)57)14-26(33(25)52)64-31(50)11-28(46)47/h1-10,22,24-27,32-37,42-45,51-55,59-60H,11-16H2,(H,46,47)(H,56,57)/b7-3+,8-4+/t22-,24-,25-,26-,27-,32-,33+,34-,35+,36-,37-,40-,41+/m1/s1	DHPNADKGHOWBIT-QDUJPEEKSA-N	O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)CC(=O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O[C@@H]1O[C@H](COC(=O)[C@]2(O)C[C@@H](O)[C@H]([C@@H](C2)OC(=O)/C=C/c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O
NPC128408	SLEYKBUTYBQPSN-UHFFFAOYSA-N	n.a.	n.a.	5319215	335.19	-6.072	4.111	4.808	3.0	2.0	45.25	3.0	4.0	InChI=1S/C22H25NO2/c1-14-5-7-18-17(13-14)15-6-8-19-16(20(15)23-18)9-10-22(4,25-19)12-11-21(2,3)24/h5-10,13,23-24H,11-12H2,1-4H3	SLEYKBUTYBQPSN-UHFFFAOYSA-N	Cc1ccc2c(c1)c1ccc3c(C=CC(C)(CCC(C)(C)O)O3)c1[nH]2
NPC128409	KEQVPNIOSICVBG-ZHDKVYCTSA-N	n.a.	n.a.	5316852	346.25	-4.992	4.329	5.58	3.0	1.0	38.69	3.0	3.0	InChI=1S/C22H34O3/c1-13(2)14-11-15-16(24-6)12-17-21(3,4)9-8-10-22(17,5)18(15)19(23)20(14)25-7/h11,13,16-17,23H,8-10,12H2,1-7H3/t16-,17?,22-/m0/s1	KEQVPNIOSICVBG-ZHDKVYCTSA-N	CC(C)c1cc2[C@H](CC3C(C)(C)CCC[C@]3(C)c2c(c1OC)O)OC
NPC12841	DIBOOPKUGMVTHI-UHFPORIQSA-O	n.a.	n.a.	101682251	322.18	-2.827	1.534	2.483	5.0	1.0	72.83	5.0	2.0	InChI=1S/C75H80O40/c76-26-45-55(86)60(91)65(96)71(111-45)105-36-13-3-32(4-14-36)8-19-52(83)101-27-46-56(87)61(92)66(97)72(112-46)106-37-15-5-33(6-16-37)9-20-53(84)103-29-48-58(89)63(94)68(99)74(114-48)109-43-21-34(10-17-40(43)78)70-44(110-75-69(100)64(95)59(90)49(115-75)30-104-54(85)25-50(80)81)24-39-41(79)22-38(23-42(39)108-70)107-73-67(98)62(93)57(88)47(113-73)28-102-51(82)18-7-31-1-11-35(77)12-2-31/h1-24,45-49,55-69,71-76,86-100H,25-30H2,(H3-,77,78,79,80,81,82)/p+1/b19-8+,20-9+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-/m1/s1	DIBOOPKUGMVTHI-UHFPORIQSA-O	C1=CC(=O)C=CC1=CC=C(O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H]([O+]=c2cc(c3-c(c2)oc(c2ccc(c(c2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c4ccc(cc4)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c5ccc(cc5)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O4)O)O)O)O2)O)O)O)O)c(c3)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O2)O)O)O)O)O1)O)O)O
NPC128410	WGVKWNUPNGFDFJ-DQCZWYHMSA-N	n.a.	n.a.	6857447	416.37	-7.151	6.992	9.624	2.0	1.0	29.46	12.0	2.0	InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1	WGVKWNUPNGFDFJ-DQCZWYHMSA-N	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(cc(C)c2O1)O
NPC128425	VDXRCMLFWSJMDV-PIQGRLPUSA-N	n.a.	n.a.	n.a.	974.51	-2.721	0.788	1.451	20.0	13.0	335.44	10.0	8.0	InChI=1S/C20H31BrO/c1-18(17(21)12-22)8-7-15-13(10-18)4-5-16-19(15,2)9-6-14-11-20(14,16)3/h4,14-17,22H,5-12H2,1-3H3/t14-,15+,16+,17+,18+,19+,20+/m0/s1	VDXRCMLFWSJMDV-PIQGRLPUSA-N	C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H]2C[C@@]32C)C1)[C@@H](CO)Br
NPC128428	1-(2,6-Dihydroxy-4-Methoxyphenyl)Ethanone	1-(2,6-dihydroxy-4-methoxyphenyl)ethanone	CHEMBL490514	24135	182.06	-1.957	1.684	2.015	4.0	2.0	66.76	2.0	1.0	InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3	GKSGTWUNURZTKD-UHFFFAOYSA-N	CC(=O)c1c(cc(cc1O)OC)O
NPC128443	AGOSNPVTDFUKSI-WUTQGBJGSA-N	n.a.	n.a.	n.a.	1190.62	-4.561	3.377	4.461	22.0	5.0	273.74	18.0	10.0	InChI=1S/C62H94O22/c1-31-52(65)41(70-9)26-48(74-31)82-54-34(4)77-50(28-43(54)72-11)84-56-35(5)78-51(29-44(56)73-12)83-55-33(3)76-49(27-42(55)71-10)81-53-32(2)75-47(25-40(53)64)79-39-19-20-58(7)38(24-39)18-21-61(68)45(58)30-46(80-57(66)37-16-14-13-15-17-37)59(8)60(67,36(6)63)22-23-62(59,61)69/h13-18,31-35,39-56,64-65,67-69H,19-30H2,1-12H3/t31-,32-,33-,34-,35-,39+,40+,41-,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,58+,59-,60-,61+,62-/m1/s1	AGOSNPVTDFUKSI-WUTQGBJGSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)c2ccccc2)O)C1)OC)O
NPC128448	YRDOREWIUUVFFE-HNNXBMFYSA-N	n.a.	n.a.	n.a.	362.14	-3.934	1.215	1.314	7.0	2.0	97.07	4.0	4.0	InChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22)/t15-/m0/s1	YRDOREWIUUVFFE-HNNXBMFYSA-N	COC(=O)c1ccccc1n1c([C@@H]2CCC(=N)N2)nc2ccccc2c1=O
NPC12845	LHYHMMRYTDARSZ-KBUPBQIOSA-N	n.a.	n.a.	51394521	222.2	-4.75	4.436	4.617	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1	LHYHMMRYTDARSZ-KBUPBQIOSA-N	CC(C)[C@H]1CC[C@](C)([C@@H]2CCC(=C[C@H]12)C)O
NPC128455	HQXKELRFXWJXNP-ZFIKGNFMSA-N	n.a.	n.a.	n.a.	960.49	-2.894	0.951	1.403	20.0	13.0	335.44	10.0	8.0	InChI=1S/C27H49N7O17/c1-6-27(45,5-37)21(24(46-6)50-20-10(34-26(30)31)13(39)9(33-25(28)29)14(40)17(20)43)51-22-11(32-2)15(41)19(8(4-36)48-22)49-23-18(44)16(42)12(38)7(3-35)47-23/h5-24,32,35-36,38-45H,3-4H2,1-2H3,(H4,28,29,33)(H4,30,31,34)/t6-,7+,8-,9-,10+,11-,12+,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24-,27+/m0/s1	HQXKELRFXWJXNP-ZFIKGNFMSA-N	C[C@H]1[C@](C=O)([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)NC(=N)N)O)NC(=N)N)O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)NC)O
NPC128457	JKKWXFYURXPBFN-CLRSYFRZSA-N	n.a.	n.a.	442837	504.32	-5.09	5.125	7.308	4.0	2.0	58.92	9.0	4.0	InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1	JKKWXFYURXPBFN-CLRSYFRZSA-N	C=CCc1ccc(cc1)Oc1cc(CC=C)cc(c1O)O[C@]1(C)CCC[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O
NPC12846	GQJDMLOYAFRRDZ-UHFFFAOYSA-N	n.a.	n.a.	5321340	428.29	-4.283	3.729	3.818	4.0	0.0	52.6	0.0	6.0	InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3	GQJDMLOYAFRRDZ-UHFFFAOYSA-N	CC1CCC2(C(C)C3C(CC4C5CCC6CC(=O)CCC6(C)C5CC(=O)C34C)O2)OC1
NPC12847	OVDSSAYYLGUVSO-UDILDNGLSA-N	n.a.	n.a.	n.a.	810.24	-4.278	0.512	1.189	18.0	13.0	309.14	10.0	7.0	InChI=1S/C40H42O18/c41-14-25-29(48)31(50)33(52)39(54-25)57-36-22(45)12-19(13-23(36)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)37(38(27)56-35(28)17-5-9-21(44)10-6-17)58-40-34(53)32(51)30(49)26(15-42)55-40/h1-13,25-26,28-35,39-53H,14-15H2/b4-1+/t25-,26-,28+,29-,30-,31+,32+,33-,34-,35-,39+,40+/m0/s1	OVDSSAYYLGUVSO-UDILDNGLSA-N	C(=C\c1cc(c(c2c1[C@@H](c1cc(c(c(c1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)[C@H](c1ccc(cc1)O)O2)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)/c1ccc(cc1)O
NPC128476	Jerantinine F	n.a.	CHEMBL524840	25112180	398.18	-3.229	1.518	1.206	7.0	1.0	80.59	3.0	6.0	InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1	LZVMXRSCSWSPDH-MVWVFHAYSA-N	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5CCN2CC4)cc(c(c3)OC)O
NPC128484	VLJUNXZPROHBEG-GATBSYMISA-N	n.a.	n.a.	n.a.	696.34	-2.742	0.566	1.0	14.0	8.0	228.97	7.0	7.0	InChI=1S/C35H52O14/c1-16-28(24(38)26(40)31(43)46-16)49-32-27(41)25(39)29(23(14-36)48-32)47-18-5-10-34(15-37)17(13-18)3-4-22-21(34)6-9-33(2)20(7-11-35(22,33)44)19-8-12-45-30(19)42/h8,15-18,20-29,31-32,36,38-41,43-44H,3-7,9-14H2,1-2H3/t16-,17+,18+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,31+,32-,33-,34-,35+/m1/s1	VLJUNXZPROHBEG-GATBSYMISA-N	C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O)O1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1CC[C@@]2(C=O)[C@@H](CC[C@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CCOC2=O)C1)O)O
NPC128491	ZPAJAUMVWJORSS-STQMWFEESA-N	n.a.	n.a.	n.a.	232.11	-2.725	2.505	2.642	3.0	0.0	35.53	3.0	2.0	InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3/t12-,13-/m0/s1	ZPAJAUMVWJORSS-STQMWFEESA-N	CO[C@H]1C[C@H](C=Cc2ccccc2)OC(=O)C1
NPC128494	MWBJDDYEYGDWCZ-DZBYKOEHSA-N	n.a.	n.a.	101687687	413.33	-4.719	4.863	5.11	3.0	1.0	40.54	0.0	6.0	InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16?,17+,18-,19-,20-,21+,22-,23+,24-,25+,27-/m1/s1	MWBJDDYEYGDWCZ-DZBYKOEHSA-N	C[C@@H]1CC[C@H]2C(C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](CC[C@]54C)O)[C@@H]3CN2C1
NPC128496	JCKMCGRZLQGGCS-IRUUMJFPSA-N	n.a.	CHEMBL39521	9846219	442.34	-4.886	4.938	6.719	3.0	2.0	57.53	8.0	4.0	InChI=1S/C29H46O3/c1-7-21-23(30)17-24-27(6)13-11-22(20(4)10-8-9-19(2)3)26(27,5)15-16-29(24)18-28(21,29)14-12-25(31)32/h7,9,20-24,30H,1,8,10-18H2,2-6H3,(H,31,32)/t20-,21-,22-,23+,24+,26-,27+,28-,29+/m1/s1	JCKMCGRZLQGGCS-IRUUMJFPSA-N	C=C[C@@H]1[C@H](C[C@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]3(C)CC[C@@]32C[C@]13CCC(=O)O)O
NPC1285	KWVISVAMQJWJSZ-SNCAVQOYSA-N	n.a.	n.a.	6710642	413.33	-4.815	4.022	5.024	3.0	2.0	41.49	0.0	6.0	InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20?,21?,22+,23+,24?,25+,26+,27-/m1/s1	KWVISVAMQJWJSZ-SNCAVQOYSA-N	C[C@@H]1CC[C@@]2([C@@H](C)C3[C@H](C[C@H]4C5CC=C6C[C@H](CC[C@]6(C)C5CC[C@]34C)O)O2)NC1
NPC128513	CCRPIWFQMLICCY-UHFFFAOYSA-N	n.a.	n.a.	5491637	330.07	-3.667	2.351	2.278	7.0	3.0	109.36	3.0	3.0	InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3	CCRPIWFQMLICCY-UHFFFAOYSA-N	COc1cc(ccc1O)c1coc2cc(c(c(c2c1=O)O)OC)O
NPC128515	YKTARPGVJCHEQJ-YMDJUAKCSA-N	n.a.	n.a.	n.a.	500.35	-5.218	4.442	6.0	5.0	2.0	79.9	5.0	5.0	InChI=1S/C31H48O5/c1-8-28(4)13-9-14-29(5)21(28)12-15-30(6)22-11-10-20-19(3)35-27(34)26(20)31(22,7)24(17-23(29)30)36-25(33)16-18(2)32/h18-19,21-24,32H,8-17H2,1-7H3/t18-,19-,21-,22-,23+,24-,28-,29-,30-,31+/m0/s1	YKTARPGVJCHEQJ-YMDJUAKCSA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)O[C@H]4C)[C@@]3(C)[C@H](C[C@H]21)OC(=O)C[C@H](C)O
NPC128529	Suksdorfin	[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate	CHEMBL68956	72414	388.15	-4.312	3.2	3.706	7.0	0.0	92.04	6.0	3.0	InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1	KLUTZDJBVDPOFE-WOJBJXKFSA-N	CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C
NPC12853	UBKIBKNWRDSTBV-AHRNSYHRSA-N	n.a.	n.a.	n.a.	318.22	-3.491	0.218	1.175	3.0	2.0	57.53	13.0	0.0	InChI=1S/C23H28O9/c1-7-11(2)21(26)32-20-16-13(4)22(27)31-19(16)17(25)12(3)9-8-10-15(23(28)29-6)18(20)30-14(5)24/h7,10,16-20,25H,3-4,8-9H2,1-2,5-6H3/b11-7-,15-10+/t16-,17-,18-,19-,20-/m0/s1	UBKIBKNWRDSTBV-AHRNSYHRSA-N	C/C=C(/C)\C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2[C@H](C(=C)CC/C=C(\[C@@H]1OC(=O)C)/C(=O)OC)O
NPC12854	Piperkadsin C	(1R,6S)-6-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-7-methoxy-6-methyl-3-prop-2-enylbicyclo[3.1.1]hepta-3,5(7)-dien-2-one	CHEMBL604682	46228396	340.13	-4.185	2.622	3.125	5.0	2.0	68.15	5.0	5.0	InChI=1S/C20H20O5/c1-4-5-11-8-13-18(23-3)16(17(11)21)20(13,2)19(22)12-6-7-14-15(9-12)25-10-24-14/h4,6-9,16,19,22H,1,5,10H2,2-3H3/t16-,19+,20+/m0/s1	NOXNHMNKQIHADP-PWIZWCRZSA-N	C=CCC1=CC2=C([C@H](C1=O)[C@]2(C)[C@@H](c1ccc2c(c1)OCO2)O)OC
NPC128543	YUTAFQVKXLDYFG-RCZWDNKTSA-N	n.a.	n.a.	102508931	314.17	-1.388	1.143	0.993	6.0	4.0	99.38	5.0	2.0	InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12+,13+,14-,15+,16+/m0/s1	YUTAFQVKXLDYFG-RCZWDNKTSA-N	C=C(C)[C@H]1CC=C(CC1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC128550	XHXUANMFYXWVNG-DLOVCJGASA-N	n.a.	n.a.	21630934	198.16	-3.075	3.855	3.686	2.0	0.0	26.3	3.0	1.0	InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m0/s1	XHXUANMFYXWVNG-DLOVCJGASA-N	CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C
NPC128560	JCAGCHGPDTYNCD-CYBMUJFWSA-N	n.a.	CHEMBL515639	12305138	325.13	-2.666	2.685	2.65	5.0	1.0	51.16	1.0	5.0	InChI=1S/C19H19NO4/c1-20-4-3-10-6-16-19(24-9-23-16)18-12-8-14(21)15(22-2)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m1/s1	JCAGCHGPDTYNCD-CYBMUJFWSA-N	COc1cc2C[C@H]3N(C)CCc4c3c(c2cc1O)c1OCOc1c4
NPC128563	IJXRVZWYGGTCEE-JRSUMJOSSA-N	n.a.	n.a.	10721917	578.16	-4.968	0.472	1.443	14.0	8.0	228.97	5.0	5.0	InChI=1S/C27H30O14/c1-9-17(31)20(34)22(36)26(37-9)41-25-21(35)18(32)10(2)38-27(25)40-24-19(33)16-14(30)7-13(29)8-15(16)39-23(24)11-3-5-12(28)6-4-11/h3-10,17-18,20-22,25-32,34-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,25+,26-,27-/m0/s1	IJXRVZWYGGTCEE-JRSUMJOSSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O)O)O
NPC128567	KDLDEZGLVXPNOJ-UHFFFAOYSA-N	n.a.	n.a.	53398641	1318.62	-2.085	1.441	-0.106	29.0	14.0	445.19	8.0	11.0	InChI=1S/C63H98O29/c1-26-38(71)46(88-51-44(77)39(72)30(66)22-81-51)45(78)52(85-26)89-48-41(74)32(68)24-83-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(65)50-60(6,34(59)11-12-62(35,8)61(27,7)14-16-63)25-84-36(69)19-58(4,80)20-37(70)87-47-40(73)31(67)23-82-53(47)90-49-43(76)42(75)33(21-64)86-55(49)91-50/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3	KDLDEZGLVXPNOJ-UHFFFAOYSA-N	CC1C(C(C(C(O1)OC1C(C(COC1OC(=O)C12CCC(C)(C)CC2C2=CCC3C4(C)CC(C5C(C)(COC(=O)CC(C)(CC(=O)OC6C(C(COC6OC6C(C(C(CO)OC6O5)O)O)O)O)O)C4CCC3(C)C2(C)CC1)O)O)O)O)OC1C(C(C(CO1)O)O)O)O
NPC12857	N-Methylbenzylamine	n.a.	n.a.	n.a.	121.09	0.386	1.012	1.534	1.0	1.0	12.03	2.0	1.0	InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3	RIWRFSMVIUAEBX-UHFFFAOYSA-N	CNCc1ccccc1
NPC128572	Asparacoside	n.a.	CHEMBL509187	21575006	1004.52	-3.293	2.457	1.162	21.0	11.0	314.83	10.0	10.0	InChI=1S/C49H80O21/c1-20-7-12-49(64-16-20)21(2)32-29(70-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)65-46-42(69-45-39(59)36(56)35(55)30(15-50)66-45)40(60)41(68-44-38(58)34(54)28(52)18-62-44)31(67-46)19-63-43-37(57)33(53)27(51)17-61-43/h20-46,50-60H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,39+,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+/m0/s1	GLLQBFOUGGRCKY-YDJQLIBBSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CC[C@@H](CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC128575	DWUYGFWOANEJRE-PUHLDHRLSA-N	n.a.	n.a.	6510283	220.18	-3.982	3.755	3.487	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14-/m1/s1	DWUYGFWOANEJRE-PUHLDHRLSA-N	C=C1CC[C@H](/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C)O
NPC128604	PYCWBHCVLPCBTJ-UNQGMJICSA-N	n.a.	n.a.	n.a.	204.19	-4.977	4.679	6.018	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,10-11,13-15H,8-9H2,1-4H3/t11-,13+,14+,15+/m1/s1	PYCWBHCVLPCBTJ-UNQGMJICSA-N	CC(C)[C@@H]1CC=C(C)[C@@H]2C=C[C@@H](C)C[C@@H]12
NPC128608	(1As,1Bs,3S,5As,6As)-3-(1-Hydroxy-1-Methyl-Ethyl)-1A,5A-Dimethyl-Octahydro-Cyclopropa[A]Inden-4-One	(1aS,1bS,3S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1b,2,3,5,6,6a-hexahydro-1H-cyclopropa[a]inden-4-one	CHEMBL1956945	57398335	236.18	-1.147	2.325	2.548	2.0	1.0	37.3	1.0	3.0	InChI=1S/C15H24O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10-,12+,14+,15+/m1/s1	ZUTBZJSJTAUXPB-SLFYDOTPSA-N	O=C1C[C@]2(C)C[C@H]3[C@@]([C@H]2C[C@H]1C(O)(C)C)(C3)C
NPC128609	FTPXPGRUNGQWDZ-NIYLKIKJSA-N	n.a.	n.a.	n.a.	232.15	-3.229	2.103	2.558	2.0	1.0	37.3	1.0	2.0	InChI=1S/C30H44O12/c1-16-11-19(14-29(3,4)30(16,37)10-9-17(2)31)41-28-27(36)26(35)25(34)22(42-28)15-40-23(32)8-7-18-12-20(38-5)24(33)21(13-18)39-6/h7-10,12-13,16-17,19,22,25-28,31,33-37H,11,14-15H2,1-6H3/b8-7?,10-9+/t16-,17-,19+,22-,25-,26+,27-,28-,30-/m1/s1	FTPXPGRUNGQWDZ-NIYLKIKJSA-N	C[C@@H]1C[C@@H](CC(C)(C)[C@]1(/C=C/[C@@H](C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C=Cc2cc(c(c(c2)OC)O)OC)O1)O)O)O
NPC128610	XCJSGXFVYBFHAN-MMMFZHIVSA-N	n.a.	n.a.	21604164	712.26	-3.411	0.135	-0.367	17.0	8.0	244.91	11.0	6.0	InChI=1S/C18H24O14/c19-4-18(28)5-30-17(14(18)25)29-3-9-11(22)12(23)13(24)16(32-9)31-8-2-6(15(26)27)1-7(20)10(8)21/h1-2,9,11-14,16-17,19-25,28H,3-5H2,(H,26,27)/p-1/t9-,11-,12+,13-,14+,16-,17-,18-/m1/s1	XCJSGXFVYBFHAN-MMMFZHIVSA-N	c1c(cc(c(c1[O-])O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O)C(=O)O
NPC128614	SAOLXGKDXTUSRH-CKUXUBMQSA-N	n.a.	n.a.	n.a.	454.38	-7.044	6.03	7.832	2.0	0.0	26.3	7.0	4.0	InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,19-21,31H,7-8,10-11H2,1-6H3/t13-,14+,16-,19+,20-,21-,24+,25-,26+,27-/m1/s1	SAOLXGKDXTUSRH-CKUXUBMQSA-N	CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@@H]5[C@]34O5)[C@@]2(C)[C@@H](CC(=O)OC)O1
NPC128617	QINXJSIKYUBGSE-INBXGFILSA-N	n.a.	n.a.	101602034	213.86	-2.093	1.038	1.372	1.0	0.0	17.07	1.0	0.0	InChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3/t11-,12-,13+,14+,16-,18-,19-/m1/s1	QINXJSIKYUBGSE-INBXGFILSA-N	C=C1[C@@H]2CC[C@H]3[C@@]4(C)[C@H](CC[C@]3(C2)[C@H]1O)C(C)(C)C(=O)O[C@H]4O
NPC128618	VGFJNJIGFHOBEJ-UHFFFAOYSA-N	n.a.	n.a.	13864714	144.12	-0.762	0.982	1.187	2.0	1.0	37.3	6.0	0.0	InChI=1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3	VGFJNJIGFHOBEJ-UHFFFAOYSA-N	CCCCCC(=O)CCO
NPC128622	YDLFOQAKBQDMDP-XBKFQHLESA-N	n.a.	n.a.	11123673	458.27	-2.609	2.792	5.7	6.0	2.0	100.9	20.0	0.0	InChI=1S/C24H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29)/b8-7-/t23-/m1/s1	YDLFOQAKBQDMDP-XBKFQHLESA-N	CCCCCC/C=C\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)O
NPC128626	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	n.a.	n.a.	11096	153.12	-0.707	-0.406	0.538	2.0	0.0	20.31	0.0	2.0	InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	CN1C2CCCC1CC(=O)C2
NPC128633	5-Methoxychromen-2-One	5-methoxychromen-2-one	CHEMBL502746	10899191	176.05	-2.342	1.683	1.728	3.0	0.0	39.44	1.0	2.0	InChI=1S/C10H8O3/c1-12-8-3-2-4-9-7(8)5-6-10(11)13-9/h2-6H,1H3	XYFXTIBDEAZMAH-UHFFFAOYSA-N	COc1cccc2c1ccc(=O)o2
NPC128634	RLMQWGSUQMGDGC-UHFFFAOYSA-N	n.a.	n.a.	590280	470.12	-4.338	2.517	2.421	10.0	0.0	115.82	8.0	5.0	InChI=1S/C14H20O/c1-10(2)12(11(3)4)6-8-14(5)9-7-13(14)15/h10H,7,9H2,1-5H3	RLMQWGSUQMGDGC-UHFFFAOYSA-N	CC(C)C(=C(C)C)C#CC1(C)CCC1=O
NPC128635	QRQNIQMEGHMTGW-MNMACOOLSA-N	n.a.	n.a.	44257882	608.17	-3.35	-0.204	-0.197	15.0	9.0	249.2	7.0	5.0	InChI=1S/C28H32O15/c1-39-11-4-2-10(3-5-11)13-6-12(31)18-14(40-13)7-15(42-28-26(38)24(36)21(33)17(9-30)43-28)19(22(18)34)27-25(37)23(35)20(32)16(8-29)41-27/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16?,17?,20-,21-,23+,24+,25?,26?,27+,28-/m1/s1	QRQNIQMEGHMTGW-MNMACOOLSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2O)[C@H]2C([C@H]([C@@H](C(CO)O2)O)O)O)O[C@H]2C([C@H]([C@@H](C(CO)O2)O)O)O)o1
NPC128643	UWNPJVFSZBPJQO-MRVPVSSYSA-O	n.a.	n.a.	11127337	414.31	-5.07	4.979	5.851	3.0	0.0	35.53	0.0	6.0	InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1/t8-/m1/s1	UWNPJVFSZBPJQO-MRVPVSSYSA-O	CC(=N[C@H](CC(=O)O)C[N+](C)(C)C)O
NPC128644	(20S,23E)-20,25-Dihydroxy-3,4-Secodammara-4(28),23-Dienoic Acid Methyl Ester	methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate	CHEMBL477755	44575599	488.39	-5.201	4.751	5.657	4.0	2.0	66.76	9.0	3.0	InChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/b16-10+/t22-,23+,24-,25+,28-,29+,30+,31-/m0/s1	LCXMNWRVOPYUAP-VMKFJFSKSA-N	COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](C/C=C/C(O)(C)C)(O)C)C)C(=C)C
NPC128653	HVYWMOMLDIMFJA-IAFPNTDASA-N	n.a.	n.a.	7055705	386.35	-6.802	6.548	7.579	1.0	1.0	20.23	5.0	4.0	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22-,23-,24-,25-,26+,27-/m1/s1	HVYWMOMLDIMFJA-IAFPNTDASA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O
NPC128665	ZFYXYRJUFCLSEA-NNZSUCFSSA-N	n.a.	n.a.	101243335	636.42	-4.161	3.802	3.734	9.0	7.0	160.07	5.0	6.0	InChI=1S/C36H60O9/c1-18(2)20-14-22(40)30-35(7)11-8-19-26(34(35,6)12-13-36(20,30)17-38)21(39)15-24-32(3,4)25(9-10-33(19,24)5)45-31-29(43)28(42)27(41)23(16-37)44-31/h8,18,20-31,37-43H,9-17H2,1-7H3/t20-,21-,22+,23+,24-,25-,26-,27+,28-,29+,30+,31-,33+,34-,35+,36+/m0/s1	ZFYXYRJUFCLSEA-NNZSUCFSSA-N	CC(C)[C@@H]1C[C@H]([C@@H]2[C@@]3(C)CC=C4[C@@H]([C@H](C[C@H]5C(C)(C)[C@H](CC[C@]45C)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)[C@]3(C)CC[C@@]12CO)O
NPC128668	WYZMMUAUJZZQCB-QGLHYGDASA-N	n.a.	n.a.	20055915	450.25	-1.43	-0.707	-1.678	10.0	8.0	180.3	5.0	3.0	InChI=1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20+,21+/m1/s1	WYZMMUAUJZZQCB-QGLHYGDASA-N	CC(C)([C@@H]1CC[C@]2(CO)[C@H](CC[C@@](C)([C@H]2[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC128683	Bis(Gorgiacerol)Amine	n.a.	CHEMBL538175	15720534	757.31	-4.65	3.738	6.557	13.0	5.0	198.11	10.0	6.0	InChI=1S/C42H47NO12/c1-17(2)21-11-27-23(39(46)50-9)13-29(52-27)33(19(5)6)31-15-25(41(48)54-31)35(37(21)44)43-36-26-16-32(55-42(26)49)34(20(7)8)30-14-24(40(47)51-10)28(53-30)12-22(18(3)4)38(36)45/h13-16,21-22,31-38,43-45H,1,3,5,7,11-12H2,2,4,6,8-10H3/t21-,22-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1	JNHYDXTWWOIVKJ-XSDNBSJSSA-N	COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)[C@H](C1=C[C@H]([C@H]2C(=C)C)OC1=O)N[C@@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C
NPC12869	KQYUGTYAOSWTGY-VAKMVNQMSA-N	n.a.	n.a.	n.a.	416.24	-1.554	0.933	0.424	8.0	6.0	139.84	4.0	3.0	InChI=1S/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,16+,17-,18-,19+,21-/m1/s1	KQYUGTYAOSWTGY-VAKMVNQMSA-N	C=C1CC[C@@H]([C@@]2(C)CC[C@H]([C@H]([C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(C)(C)O)O
NPC128690	ZNWIOJJMPZWSQO-XVRIXCNISA-N	n.a.	n.a.	n.a.	464.17	-3.951	1.595	1.251	10.0	5.0	147.3	6.0	4.0	InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19-,20-,21-,22-,23+/m0/s1	ZNWIOJJMPZWSQO-XVRIXCNISA-N	COc1ccc(cc1OC)[C@@H]1CCc2c(cc(cc2O[C@H]2[C@H]([C@H]([C@H]([C@H](CO)O2)O)O)O)O)O1
NPC12870	2-Methoxy-1-Methyl-4-Propan-2-Ylbenzene	2-methoxy-1-methyl-4-propan-2-ylbenzene	CHEMBL464709	80790	164.12	-4.249	3.806	3.979	1.0	0.0	9.23	2.0	1.0	InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3	YVLHTQPPMZOCOW-UHFFFAOYSA-N	CC(C)c1ccc(C)c(c1)OC
NPC128712	SGEYSJZTBIOROY-CZNWKUDKSA-N	n.a.	n.a.	101731297	374.14	-3.548	1.265	1.11	7.0	1.0	102.43	4.0	4.0	InChI=1S/C20H22O7/c1-9-14-13(25-18(23)20(4)10(2)27-20)7-11(8-21)12-5-6-19(3,24)15(12)16(14)26-17(9)22/h5-6,8,10,13-16,24H,1,7H2,2-4H3/t10?,13-,14-,15?,16+,19-,20?/m1/s1	SGEYSJZTBIOROY-CZNWKUDKSA-N	C=C1[C@@H]2[C@@H](CC(=C3C=C[C@](C)(C3[C@H]2OC1=O)O)C=O)OC(=O)C1(C)C(C)O1
NPC128713	Alpha-Ketoglutaric Acid	2-oxopentanedioic acid	CHEMBL1686	51	146.02	-0.291	-0.058	-0.74	5.0	2.0	91.67	4.0	0.0	InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C(CC(=O)O)C(=O)C(=O)O
NPC128714	PEFMJTAKJMUYNX-DBOKPBHPSA-N	n.a.	n.a.	101937509	1134.55	-2.896	0.729	0.982	25.0	14.0	400.43	14.0	9.0	InChI=1S/C54H86O25/c1-22-40(76-44-37(67)33(63)27(60)18-71-44)41(74-23(2)58)39(69)46(73-22)77-42-34(64)28(61)19-72-47(42)79-48(70)54-13-12-49(3,4)14-25(54)24-8-9-30-50(5)15-26(59)43(78-45-38(68)36(66)35(65)29(17-55)75-45)53(20-56,21-57)31(50)10-11-51(30,6)52(24,7)16-32(54)62/h8,22,25-47,55-57,59-69H,9-21H2,1-7H3/t22-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,50+,51+,52+,54+/m0/s1	PEFMJTAKJMUYNX-DBOKPBHPSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(CO)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC128716	RDSJBMMQOCZNLR-GOSISDBHSA-N	n.a.	n.a.	n.a.	368.16	-5.327	3.669	4.88	5.0	1.0	64.99	5.0	3.0	InChI=1S/C22H24O5/c1-13(2)5-6-14-9-17-21(11-20(14)26-4)27-12-18(22(17)24)16-8-7-15(25-3)10-19(16)23/h5,7-11,18,23H,6,12H2,1-4H3/t18-/m1/s1	RDSJBMMQOCZNLR-GOSISDBHSA-N	CC(=CCc1cc2c(cc1OC)OC[C@H](c1ccc(cc1O)OC)C2=O)C
NPC128719	PEFASEPMJYRQBW-HILJPYJDSA-N	n.a.	n.a.	n.a.	740.22	-3.986	-0.153	-0.085	19.0	11.0	308.12	8.0	6.0	InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11+,17+,19-,20+,21-,23+,24-,25-,26+,27-,28+,31+,32+,33-/m1/s1	PEFASEPMJYRQBW-HILJPYJDSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](OC[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O)O)O1)O)O)O
NPC12872	Desacetylconfertiflorin	(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione	CHEMBL248764	15599881	264.14	-2.385	1.557	0.838	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H20O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h7,9-10,12-13,16H,2,4-6H2,1,3H3/t7-,9-,10-,12+,13+,15-/m0/s1	XLRYOOUAAMONBB-RUGIBXIASA-N	O[C@H]1C[C@H](C)[C@H]2[C@@]([C@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)CC2
NPC128723	4-Hydroxy-3-(3-Methyl-2-Butenyl)Cinnamyl Alcohol	4-[(E)-3-hydroxyprop-1-enyl]-2-(3-methylbut-2-enyl)phenol	CHEMBL252311	6440309	218.13	-3.091	2.986	3.352	2.0	2.0	40.46	4.0	1.0	InChI=1S/C14H18O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h3-6,8,10,15-16H,7,9H2,1-2H3/b4-3+	UJHVAGVJXNRBBS-ONEGZZNKSA-N	OC/C=C/c1ccc(c(c1)CC=C(C)C)O
NPC128726	AYEOSGBMQHXVER-OKJYPTKPSA-N	n.a.	n.a.	21626089	170.13	-1.967	2.512	2.193	2.0	2.0	40.46	0.0	2.0	InChI=1S/C10H18O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m0/s1	AYEOSGBMQHXVER-OKJYPTKPSA-N	CC1(C)[C@H]2CC[C@]1(C)[C@@H]([C@@H]2O)O
NPC128731	OFFWLZVJUHOBDO-YGPPWILHSA-N	n.a.	n.a.	n.a.	348.16	-1.885	0.211	1.428	6.0	1.0	89.9	1.0	3.0	InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15+,16+,17-,19+/m1/s1	OFFWLZVJUHOBDO-YGPPWILHSA-N	C=C(C)[C@@H]1C/C=C\2/[C@H]([C@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)OC2=O)O
NPC128737	ASOODBVVZLZXTM-MHHZBQAMSA-N	n.a.	n.a.	13831071	746.15	-4.824	1.226	2.697	17.0	13.0	307.75	6.0	7.0	InChI=1S/C37H30O17/c38-15-8-20(42)28-27(9-15)52-34(13-4-22(44)31(49)23(45)5-13)36(54-37(51)14-6-24(46)32(50)25(47)7-14)30(28)29-21(43)11-18(40)16-10-26(48)33(53-35(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,26,30,33-34,36,38-50H,10H2/t26-,30+,33+,34+,36+/m0/s1	ASOODBVVZLZXTM-MHHZBQAMSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c([C@H]3c4c(cc(cc4O[C@H](c4cc(c(c(c4)O)O)O)[C@@H]3OC(=O)c3cc(c(c(c3)O)O)O)O)O)c2O1)O)O)O)O)O
NPC12875	Lespeflorin G5	(6aR,11aR)-8-methyl-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	CHEMBL563349	25227611	406.21	-2.778	4.338	7.571	4.0	2.0	58.92	4.0	4.0	InChI=1S/C26H30O4/c1-14(2)6-8-17-22(27)11-10-19-24(17)29-13-21-20-12-16(5)23(28)18(9-7-15(3)4)25(20)30-26(19)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3/t21-,26-/m0/s1	XQHLJEHHIHCILO-LVXARBLLSA-N	CC(=CCc1c(ccc2c1OC[C@H]1c3cc(C)c(c(CC=C(C)C)c3O[C@@H]21)O)O)C
NPC128766	OHUCUHDXLDDNMK-YQWNMZROSA-N	n.a.	n.a.	n.a.	579.23	-2.041	0.998	1.132	13.0	5.0	184.68	10.0	4.0	InChI=1S/C28H37NO12/c1-5-16-18(9-15-8-17-14(10-29(15)13(2)31)6-7-20(37-3)22(17)32)19(26(36)38-4)12-39-27(16)41-28-25(35)24(34)23(33)21(11-30)40-28/h5-7,12,15-16,18,21,23-25,27-28,30,32-35H,1,8-11H2,2-4H3/t15-,16+,18-,21-,23-,24+,25-,27-,28+/m0/s1	OHUCUHDXLDDNMK-YQWNMZROSA-N	C=C[C@@H]1[C@H](C[C@@H]2Cc3c(ccc(c3O)OC)CN2C(=O)C)C(=CO[C@H]1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C(=O)OC
NPC128770	IWHSXINBLNSAAY-KURKYZTESA-N	n.a.	n.a.	n.a.	301.17	-2.624	1.863	2.415	4.0	1.0	41.93	2.0	4.0	InChI=1S/C18H23NO3/c1-21-14-4-3-12-5-7-19-8-6-13-9-16(20)17(22-2)11-18(13,19)15(12)10-14/h3-4,9-10,16-17,20H,5-8,11H2,1-2H3/t16-,17-,18+/m1/s1	IWHSXINBLNSAAY-KURKYZTESA-N	COc1ccc2CCN3CCC4=C[C@H]([C@@H](C[C@]34c2c1)OC)O
NPC128779	VURRRCSZDGSKAF-HTQZYQBOSA-N	n.a.	n.a.	n.a.	1106.55	-2.749	1.554	0.664	24.0	13.0	372.36	13.0	10.0	InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m1/s1	VURRRCSZDGSKAF-HTQZYQBOSA-N	CC(C)[C@@H]1C(=N[C@H](C(=N1)O)C(C)(C)C)O
NPC128792	PDEQYQCQYAQJPN-LURJTMIESA-N	n.a.	n.a.	n.a.	244.06	-0.978	-0.091	-0.26	7.0	5.0	127.45	5.0	1.0	InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2/t6-/m0/s1	PDEQYQCQYAQJPN-LURJTMIESA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@H](CO)O
NPC128795	Caseamembrin O	[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate	CHEMBL464951	6326337	576.29	-4.455	2.883	3.676	10.0	1.0	134.66	14.0	3.0	InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10,14,16,18,22,24,26-29,36H,1,4,11-13,15H2,2-3,5-9H3/t18-,22+,24+,26+,27+,28+,29-,30-,31-/m0/s1	MXZZEEMZKQYYNV-PCCLTOHNSA-N	C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@H]([C@H]([C@]23C(=C[C@H](C[C@H]12)OC(=O)CC(C)C)[C@H](OC(=O)C)O[C@@H]3OC(=O)C)O)OC(=O)C
NPC12880	QXOPCHBTKAUURV-GVVMTSDMSA-N	n.a.	n.a.	n.a.	1398.67	-2.432	0.028	-0.407	32.0	19.0	512.2	18.0	11.0	InChI=1S/C65H106O32/c1-25-36(71)43(78)52(96-54-45(80)37(72)28(70)22-86-54)58(88-25)95-51-40(75)30(20-67)90-57(49(51)84)94-50-31(21-68)91-55(48(83)44(50)79)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)42(77)39(74)32(92-56)23-87-53-46(81)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,27?,28-,29+,30+,31+,32+,33?,34?,35?,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-,55-,56-,57-,58-,61?,62?,63?,64?,65?/m0/s1	QXOPCHBTKAUURV-GVVMTSDMSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)C1(C)CO)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O
NPC128800	JMKIZKOSXIDGGX-UHFFFAOYSA-N	n.a.	n.a.	5315437	220.18	-4.762	3.95	4.628	1.0	0.0	17.07	4.0	1.0	InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,13-14H,6-8,10H2,1-4H3	JMKIZKOSXIDGGX-UHFFFAOYSA-N	CC(=CC(=O)CC(C)C1CC=C(C)CC1)C
NPC128808	FCWYNTDTQPCVPG-UQWVPHONSA-N	n.a.	n.a.	7092581	382.21	-4.671	4.115	4.591	4.0	1.0	59.67	3.0	4.0	InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21-,24-/m0/s1	FCWYNTDTQPCVPG-UQWVPHONSA-N	C=C1CC[C@@H]2C(C)(C)[C@H](CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1)O
NPC128816	FIHJKUPKCHIPAT-HXMLZIBGSA-N	n.a.	CHEMBL3039774	156252	384.18	-4.047	2.114	3.066	8.0	1.0	100.52	5.0	5.0	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18+,19-/m1/s1	FIHJKUPKCHIPAT-HXMLZIBGSA-N	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@H]3[C@]42[C@H]1CC[C@@](C)(O3)OO4
NPC128823	Koenoline	(1-methoxy-9H-carbazol-3-yl)methanol	CHEMBL503498	375152	227.09	-3.402	2.794	2.664	3.0	2.0	45.25	2.0	3.0	InChI=1S/C14H13NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-7,15-16H,8H2,1H3	KNKVHLASDDREQS-UHFFFAOYSA-N	COc1cc(cc2c3ccccc3[nH]c12)CO
NPC128825	Methyl Salicylate	methyl 2-hydroxybenzoate	CHEMBL108545	4133	152.05	-2.008	1.844	2.338	3.0	1.0	46.53	2.0	1.0	InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3	OSWPMRLSEDHDFF-UHFFFAOYSA-N	COC(=O)c1ccccc1O
NPC128828	Halocynthiaxanthin	(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one	CHEMBL450953	11966451	598.4	-5.384	4.354	5.599	4.0	2.0	70.06	9.0	3.0	InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1	CNOIXMULOQWVGR-ABUIXNMTSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(\C)/C#CC1=C(C)C[C@H](CC1(C)C)O
NPC128833	XGOMWYMWTMHUAG-VYXKXMGRSA-N	n.a.	n.a.	11972397	448.14	-3.698	1.163	1.047	10.0	5.0	147.3	4.0	5.0	InChI=1S/C22H24O10/c1-28-10-3-5-13-15(6-10)31-20-12-4-2-11(7-14(12)29-9-22(13,20)27)30-21-19(26)18(25)17(24)16(8-23)32-21/h2-7,16-21,23-27H,8-9H2,1H3/t16-,17-,18+,19-,20?,21-,22?/m1/s1	XGOMWYMWTMHUAG-VYXKXMGRSA-N	COc1ccc2c(c1)OC1c3ccc(cc3OCC21O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC128842	IYZYKWQSJTULSG-WYGFDJJLSA-N	n.a.	n.a.	n.a.	573.33	-3.81	2.217	3.315	9.0	4.0	136.76	3.0	7.0	InChI=1S/C32H47NO8/c1-6-17(3)26(35)40-24-23-18(15-33-14-16(2)7-10-22(33)29(23,5)37)19-13-31-21(32(19,39)25(24)34)9-8-20-28(31,4)11-12-30(20,38)27(36)41-31/h6,16,18-25,34,37-39H,7-15H2,1-5H3/b17-6-/t16-,18-,19-,20-,21+,22-,23+,24+,25-,28-,29+,30-,31+,32-/m0/s1	IYZYKWQSJTULSG-WYGFDJJLSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34[C@@H](CC[C@H]5[C@]3(C)CC[C@]5(C(=O)O4)O)[C@@]2([C@H]1O)O
NPC128844	LBKDDPGYNQZCID-OBRUSBNWSA-N	n.a.	n.a.	636649	334.07	-5.243	4.132	4.537	1.0	0.0	9.23	0.0	3.0	InChI=1S/C15H24BrClO/c1-12(2)11-5-6-14(4,18-11)15(12)8-7-13(3,17)10(16)9-15/h10-11H,5-9H2,1-4H3/t10-,11+,13-,14-,15-/m1/s1	LBKDDPGYNQZCID-OBRUSBNWSA-N	CC1(C)[C@@H]2CC[C@](C)([C@]31CC[C@](C)([C@@H](C3)Br)Cl)O2
NPC128848	LDGAGXLAAMIOGV-UHFFFAOYSA-N	n.a.	n.a.	5316770	516.29	-2.665	0.131	-0.186	10.0	8.0	180.3	7.0	4.0	InChI=1S/C14H21NO4/c1-14(2)11-6-13(19)12(18)5-9(11)3-4-15(14)10(7-16)8-17/h5-6,10,16-19H,3-4,7-8H2,1-2H3/p+1	LDGAGXLAAMIOGV-UHFFFAOYSA-N	CC1(C)c2cc(c(cc2CC[NH+]1C(CO)CO)O)O
NPC128855	AOOCSKCGZYCEJX-KZVDOYCCSA-N	n.a.	n.a.	442943	260.15	-0.481	0.838	0.481	4.0	1.0	45.47	0.0	4.0	InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11+,12-,14+/m0/s1	AOOCSKCGZYCEJX-KZVDOYCCSA-N	c1cc2[C@H]3C[C@H](Cn2c(=O)c1)[C@H]1C[C@H](CCN1C3)O
NPC128863	5,6-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-7,8-Dimethoxychromen-4-One	5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxychromen-4-one	CHEMBL478416	442662	360.08	-3.804	2.216	2.771	8.0	3.0	118.59	4.0	3.0	InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3	BAIRXMVFPKLWSE-UHFFFAOYSA-N	COc1cc(ccc1O)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)O)O
NPC128882	OPSZVQDEAMFHOU-GOWYVUGUSA-N	n.a.	n.a.	9934518	472.36	-3.479	3.062	3.964	4.0	4.0	80.92	2.0	5.0	InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,20-21,23-24,31-34H,9-18H2,1-6H3/t20-,21+,23-,24-,26-,27-,28+,29+,30+/m0/s1	OPSZVQDEAMFHOU-GOWYVUGUSA-N	CC1(C)CC[C@@]2(CO)[C@@H](C1)C1=CC=C3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O)O
NPC12889	Phorone	2,6-dimethylhepta-2,5-dien-4-one	CHEMBL2766015	10438	138.1	-2.333	1.457	2.403	1.0	0.0	17.07	2.0	0.0	InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3	MTZWHHIREPJPTG-UHFFFAOYSA-N	CC(=CC(=O)C=C(C)C)C
NPC128897	GFWUCUVAEYBQOX-ACUDDUCFSA-N	n.a.	n.a.	n.a.	406.2	-3.839	2.152	2.225	7.0	1.0	94.59	3.0	3.0	InChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(24)27-20)11-18-22(5,28-18)10-9-17(12)29-25/h8,16-20,25H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17-,18+,19+,20-,22+/m1/s1	GFWUCUVAEYBQOX-ACUDDUCFSA-N	C=C1CC/C=C(\C)/[C@@H]([C@H]2[C@H](C[C@H]3[C@](C)(CC[C@H]1OO)O3)C(=C)C(=O)O2)OC(=O)C
NPC128899	COUDKMJLVVETJL-UHFFFAOYSA-N	n.a.	n.a.	15715950	180.08	-2.675	1.44	1.393	3.0	0.0	51.21	1.0	1.0	InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3	COUDKMJLVVETJL-UHFFFAOYSA-N	CC1=C(C=O)C(C)(C)C=C(C1=O)O
NPC128903	APPBPYQMDXDRJX-UHFFFAOYSA-N	n.a.	n.a.	5321909	355.18	-4.918	3.092	4.263	5.0	0.0	40.16	5.0	4.0	InChI=1S/C21H25NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h9-11H,5-8,12H2,1-4H3/p+1	APPBPYQMDXDRJX-UHFFFAOYSA-N	C[NH+](C)CCc1cc(c(c2-c3cc4c(cc3CCc12)OCO4)OC)OC
NPC128907	ABYPZHZWILXERF-OQGFTUNZSA-N	n.a.	n.a.	n.a.	550.17	-1.619	0.494	0.771	13.0	6.0	201.67	10.0	4.0	InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4+/t16-,17+,19-,20+,21-,22+,23-,25+,26-/m1/s1	ABYPZHZWILXERF-OQGFTUNZSA-N	COC(=O)C1=CO[C@H]([C@@H]2C(=C[C@H]([C@H]12)OC(=O)/C=C/c1ccc(cc1)O)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O
NPC128909	VCYYOBJSLQXFGK-ZRXMCPSASA-M	n.a.	n.a.	n.a.	585.33	-1.834	2.3	1.26	9.0	6.0	164.39	9.0	4.0	InChI=1S/C30H51NO8S/c1-17(19(3)27(35)31-12-13-40(37,38)39)6-7-18(2)23-15-24(33)26-21-14-25(34)30(36)16-20(32)8-11-29(30,5)22(21)9-10-28(23,26)4/h6-7,17-26,32-34,36H,8-16H2,1-5H3,(H,31,35)(H,37,38,39)/p-1/b7-6+/t17-,18-,19-,20+,21-,22+,23-,24+,25-,26-,28-,29-,30+/m1/s1	VCYYOBJSLQXFGK-ZRXMCPSASA-M	C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H]([C@H]2[C@@H]3C[C@H]([C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)[C@@H](C)C(=NCCS(=O)(=O)O)[O-]
NPC128915	VPHAQFZCRNMBDW-UUJOAVNFSA-N	n.a.	n.a.	n.a.	888.3	-3.906	1.203	2.041	19.0	2.0	259.57	13.0	7.0	InChI=1S/C45H48N2O17/c1-22-23(2)38(52)62-35-32(51)36(63-40(54)28-15-11-17-46-19-28)44(21-57-24(3)48)37(60-26(5)50)33(59-25(4)49)30-34(61-39(53)27-13-9-8-10-14-27)45(44,43(35,7)56)64-42(30,6)20-58-41(55)29-16-12-18-47-31(22)29/h8-19,22-23,30,32-37,51,56H,20-21H2,1-7H3/t22-,23-,30+,32-,33+,34+,35-,36-,37+,42-,43-,44-,45-/m0/s1	VPHAQFZCRNMBDW-UUJOAVNFSA-N	C[C@H]1[C@H](C)C(=O)O[C@H]2[C@@H]([C@@H]([C@@]3(COC(=O)C)[C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@@]4(C)COC(=O)c2cccnc12)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)c1cccnc1)O
NPC128925	Oblonganoside K	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL2253399	76311972	766.45	-4.18	3.574	3.445	13.0	8.0	215.83	6.0	7.0	InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,38+,39-,40-,41+/m1/s1	SLQHZBXUSQZYTB-UFKAPOGOSA-N	OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3[C@@H](C(CC2)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC128927	STBGDVFIIAVWSN-SAJREAPJSA-N	n.a.	n.a.	n.a.	706.38	-4.073	2.156	3.805	15.0	4.0	213.81	24.0	2.0	InChI=1S/C34H58O15/c1-8-12-13-14-15-24(37)45-27-26(46-31(41)20(6)10-3)23(17-43-30(40)19(5)9-2)44-33(28(27)47-32(42)21(7)11-4)49-34(18-36)29(39)25(38)22(16-35)48-34/h19-23,25-29,33,35-36,38-39H,8-18H2,1-7H3/t19-,20-,21-,22-,23-,25-,26-,27+,28-,29+,33-,34+/m1/s1	STBGDVFIIAVWSN-SAJREAPJSA-N	CCCCCCC(=O)O[C@H]1[C@@H]([C@@H](COC(=O)[C@H](C)CC)O[C@@H]([C@@H]1OC(=O)[C@H](C)CC)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)[C@H](C)CC
NPC12893	LSUXOKVMORWDLT-UHFFFAOYSA-N	n.a.	n.a.	14193398	374.21	-3.05	1.339	1.32	5.0	1.0	80.67	2.0	4.0	InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3	LSUXOKVMORWDLT-UHFFFAOYSA-N	C=C1C2CCC3C4(C)CCC(=O)C(C)(C)C4CC(C3(C1=O)C2OC(=O)C)O
NPC128936	OPAPNRSNRRMTSU-FAAHXZRKSA-N	n.a.	n.a.	11020886	236.18	-3.658	3.188	3.271	2.0	1.0	29.46	1.0	3.0	InChI=1S/C15H24O2/c1-9(2)15-8-7-14(4,17-15)11-6-5-10(3)12(11)13(15)16/h9,11,13,16H,5-8H2,1-4H3/t11-,13+,14-,15-/m1/s1	OPAPNRSNRRMTSU-FAAHXZRKSA-N	CC(C)[C@]12CC[C@](C)([C@@H]3CCC(=C3[C@@H]1O)C)O2
NPC12894	HADOFAISKHWILI-JSAYAKFRSA-N	n.a.	n.a.	n.a.	580.47	-6.282	4.859	9.41	6.0	4.0	103.29	26.0	2.0	InChI=1S/C43H85NO10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(47)42(52)44-35(33-53-43-41(51)40(50)39(49)38(32-45)54-43)37(48)31-34(46)29-27-25-23-21-19-14-12-10-8-6-4-2/h34-41,43,45-51H,3-33H2,1-2H3,(H,44,52)/t34-,35-,36-,37-,38-,39-,40+,41-,43-/m1/s1	HADOFAISKHWILI-JSAYAKFRSA-N	CCCCCCCCCCCCCCCCC[C@H](C(=N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](C[C@@H](CCCCCCCCCCCCC)O)O)O)O
NPC128940	JRLLKNNCOWNIBL-UAXWRAGISA-N	n.a.	n.a.	5320501	248.18	-4.716	4.659	4.416	2.0	0.0	22.37	1.0	3.0	InChI=1S/C16H24O2/c1-10-9-18-13-8-12-7-5-6-11(2)16(12,3)15(17-4)14(10)13/h9,11-12,15H,5-8H2,1-4H3/t11-,12+,15+,16+/m0/s1	JRLLKNNCOWNIBL-UAXWRAGISA-N	Cc1coc2C[C@H]3CCC[C@H](C)[C@@]3(C)[C@@H](c12)OC
NPC128948	TXNBTVSTYBKLBO-ACRUOGEOSA-N	n.a.	n.a.	n.a.	354.19	-3.1	2.135	2.074	5.0	1.0	62.13	3.0	5.0	InChI=1S/C21H26N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h5-6,11,19,22,24H,3-4,7-10,12H2,1-2H3/t19-,20-,21-/m0/s1	TXNBTVSTYBKLBO-ACRUOGEOSA-N	CC[C@]12CCCN3CC[C@@]4(c5ccc(cc5NC4=C(C1)C(=O)OC)O)[C@H]23
NPC128959	FCLRMHVOEFMMCX-CZEUNTCNSA-N	n.a.	n.a.	n.a.	558.11	-4.825	2.455	3.352	10.0	6.0	146.46	1.0	7.0	InChI=1S/C26H23BrN8O2/c1-34-22(37)26(35(2)24(34)29)19(16-11-30-17-6-4-3-5-13(16)17)25(21(36)32-23(28)33-25)10-15-14-8-7-12(27)9-18(14)31-20(15)26/h3-9,11,19,29-31H,10H2,1-2H3,(H3,28,32,33,36)/b29-24+/t19-,25-,26+/m1/s1	FCLRMHVOEFMMCX-CZEUNTCNSA-N	CN1C(=O)[C@@]2([C@H](c3c[nH]c4ccccc34)[C@]3(Cc4c5ccc(cc5[nH]c24)Br)C(=NC(=N)N3)O)N(C)/C/1=N
NPC128985	DAPAQENNNINUPW-YVOYMEIZSA-N	n.a.	n.a.	11562474	505.21	-4.601	3.228	3.272	8.0	2.0	97.69	7.0	5.0	InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26+,28-,29-/m0/s1	DAPAQENNNINUPW-YVOYMEIZSA-N	CN(C)C(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(c3ccc(cc3)OC)[C@](c3c(cc(cc3O2)OC)OC)([C@@H]1O)O
NPC128986	FOJJQYKXSZXXDL-UUHCRPJRSA-N	n.a.	n.a.	101937241	910.46	-4.306	2.029	1.806	18.0	8.0	261.98	9.0	9.0	InChI=1S/C46H70O18/c1-19-9-12-46(57-17-19)20(2)32-28(64-46)15-27-25-8-7-23-13-24(49)14-31(45(23,6)26(25)10-11-44(27,32)5)61-43-40(35(52)30(18-56-43)59-22(4)48)63-42-38(55)39(33(50)21(3)58-42)62-41-37(54)36(53)34(51)29(16-47)60-41/h7,20-21,24-43,47,49-55H,1,8-18H2,2-6H3/t20-,21-,24+,25+,26-,27-,28-,29+,30-,31+,32-,33-,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+/m0/s1	FOJJQYKXSZXXDL-UUHCRPJRSA-N	C=C1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)OC(=O)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC128987	FYGDTMLNYKFZSV-UHFFFAOYSA-N	n.a.	n.a.	871	504.17	0.411	-2.963	-4.064	16.0	11.0	268.68	7.0	3.0	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2	FYGDTMLNYKFZSV-UHFFFAOYSA-N	C(C1C(C(C(C(O1)OC1C(CO)OC(C(C1O)O)OC1C(CO)OC(C(C1O)O)O)O)O)O)O
NPC128988	PBBVWJQPAZYQDB-DBFWEQBMSA-N	n.a.	n.a.	5282153	638.11	-3.306	0.16	0.555	18.0	10.0	303.57	7.0	5.0	InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-2/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1	PBBVWJQPAZYQDB-DBFWEQBMSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)[O-])[O-]
NPC129	PCDQPRRSZKQHHS-GVYWOMJSSA-N	n.a.	n.a.	12358859	306.18	-3.448	2.287	1.954	4.0	0.0	52.6	4.0	2.0	InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m1/s1	PCDQPRRSZKQHHS-GVYWOMJSSA-N	c1cn([C@@H]2[C@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)O)O)c(nc1=N)O
NPC129004	Isoscoparin L	n.a.	CHEMBL560643	25195034	334.21	-2.995	2.203	1.978	4.0	3.0	77.76	0.0	4.0	InChI=1S/C20H30O4/c1-10-15-11(21)8-13-19(4)7-5-6-18(2,3)12(19)9-14(22)20(13,16(10)23)17(15)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15+,17+,19+,20-/m0/s1	UWJKFPFMTSZKRY-ANQHUWQMSA-N	C=C1[C@@H]2[C@H](C[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O)O
NPC129026	DVSQCSWGWGGAPQ-GPRNFGOXSA-N	n.a.	n.a.	5321889	422.08	-3.719	-0.131	0.04	11.0	7.0	190.28	3.0	4.0	InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(29-11)30-18-7(22)1-2-9-13(18)15(25)12-8(23)3-6(21)4-10(12)28-9/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19+/m1/s1	DVSQCSWGWGGAPQ-GPRNFGOXSA-N	c1cc2c(c(=O)c3c(cc(cc3o2)O)O)c(c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC129039	SWMFAAPTSMVULA-UHFFFAOYSA-N	n.a.	n.a.	520464	195.05	-2.421	1.696	1.838	5.0	0.0	69.44	4.0	1.0	InChI=1S/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3	SWMFAAPTSMVULA-UHFFFAOYSA-N	COC(=O)Cc1ccccc1N(=O)=O
NPC12904	Pentyl Butanoate	pentyl butanoate	CHEMBL3183048	10890	158.13	-3.267	2.977	3.352	2.0	0.0	26.3	7.0	0.0	InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3	CFNJLPHOBMVMNS-UHFFFAOYSA-N	CCCCCOC(=O)CCC
NPC129047	LCMVWZCQKTZBFZ-ZCFIWIBFSA-N	n.a.	n.a.	n.a.	150.03	-1.97	1.871	1.739	3.0	2.0	53.6	0.0	2.0	InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-3,6H,4H2/t6-/m1/s1	LCMVWZCQKTZBFZ-ZCFIWIBFSA-N	C1=CC[C@@H]2C(=C1)C(=O)OC2=O
NPC129053	Cyclomammeisin	(8S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one	CHEMBL196157	6483323	422.17	-3.849	3.45	5.279	6.0	2.0	96.97	5.0	4.0	InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3/t18-/m0/s1	PTQKDRQFGLKODH-SFHVURJKSA-N	CC(CC(=O)c1c(O)c2c(cc(=O)oc2c2c1O[C@@H](C2)C(O)(C)C)c1ccccc1)C
NPC129075	GXWUEMSASMVWKO-GNLHUFSQSA-N	n.a.	n.a.	6453932	750.46	-3.98	3.885	4.119	12.0	7.0	195.6	6.0	7.0	InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24-,25?,26-,27+,28+,29-,30+,31-,32-,33-,34+,38+,39-,40-,41+/m1/s1	GXWUEMSASMVWKO-GNLHUFSQSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@H]2C1)C(=O)O
NPC129078	NEKMEPXPGFZYIM-MXXSIUBSSA-N	n.a.	n.a.	n.a.	1090.56	-2.377	1.773	1.8	23.0	14.0	374.13	13.0	9.0	InChI=1S/C53H86O23/c1-21(2)22-10-15-53(48(68)76-46-39(64)34(59)32(57)26(72-46)20-69-44-41(66)36(61)42(25(19-55)71-44)74-47-40(65)35(60)37(62)43(67)75-47)17-16-51(6)23(30(22)53)8-9-28-50(5)13-12-29(49(3,4)27(50)11-14-52(28,51)7)73-45-38(63)33(58)31(56)24(18-54)70-45/h22-47,54-67H,1,8-20H2,2-7H3/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,50-,51+,52+,53-/m0/s1	NEKMEPXPGFZYIM-MXXSIUBSSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]12)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O)O2)O)O)O)O)O)O1)O)O)O
NPC129080	Lalibinone B	n.a.	CHEMBL519630	403770	344.2	-3.108	1.09	3.549	4.0	0.0	68.28	3.0	3.0	InChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,23H,1,8-9H2,2-7H3/t12-,13+,20+,21?/m1/s1	WBAVIIHCFULVRM-AZSXHDHRSA-N	CC(=C)[C@H]1CC23[C@H](C1(C)C)C[C@](C3=O)(C(=C(C2=O)C(=O)C(C)C)O)C
NPC129081	SBOBGRMLQLRGGQ-UHFFFAOYSA-N	n.a.	n.a.	102316583	456.19	-3.34	4.08	5.392	5.0	4.0	90.15	8.0	4.0	InChI=1S/C29H28O5/c1-34-29-26(16-20-6-11-23(30)12-7-20)22(10-5-19-3-2-4-25(32)15-19)18-28(33)27(29)17-21-8-13-24(31)14-9-21/h2-4,6-9,11-15,18,30-33H,5,10,16-17H2,1H3	SBOBGRMLQLRGGQ-UHFFFAOYSA-N	COc1c(Cc2ccc(cc2)O)c(CCc2cccc(c2)O)cc(c1Cc1ccc(cc1)O)O
NPC129082	WCYCUUGSIMSHLH-FBJGBLQDSA-N	n.a.	n.a.	100973317	576.42	-7.078	6.238	7.923	4.0	0.0	44.76	4.0	7.0	InChI=1S/C38H56O4/c1-23-14-19-38-21-20-37(7)31(30(38)24(23)2)26(41-33(38)40-8)22-28-35(5)17-16-29(42-32(39)25-12-10-9-11-13-25)34(3,4)27(35)15-18-36(28,37)6/h9-13,23-24,26-31,33H,14-22H2,1-8H3/t23-,24+,26-,27+,28-,29-,30+,31+,33-,35+,36-,37-,38+/m1/s1	WCYCUUGSIMSHLH-FBJGBLQDSA-N	C[C@@H]1CC[C@]23CC[C@]4(C)[C@@H]([C@@H](C[C@@H]5[C@@]6(C)CC[C@H](C(C)(C)[C@@H]6CC[C@@]45C)OC(=O)c4ccccc4)O[C@H]3OC)[C@@H]2[C@H]1C
NPC129085	IGIDLTISMCAULB-YFKPBYRVSA-N	n.a.	n.a.	642230	116.08	-0.761	0.801	1.718	2.0	1.0	37.3	3.0	0.0	InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1	IGIDLTISMCAULB-YFKPBYRVSA-N	CC[C@H](C)CC(=O)O
NPC129088	KRZBCHWVBQOTNZ-BBLPPJRLSA-N	n.a.	n.a.	n.a.	516.13	-1.952	0.443	1.896	12.0	7.0	211.28	9.0	3.0	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1	KRZBCHWVBQOTNZ-BBLPPJRLSA-N	c1cc(c(cc1C=CC(=O)O[C@@H]1C[C@](C[C@H]([C@@H]1O)OC(=O)C=Cc1ccc(c(c1)O)O)(C(=O)O)O)O)O
NPC129097	JEGUVXRNDRXUDN-CUDHKJQZSA-N	n.a.	n.a.	11278066	302.22	-4.314	3.946	4.531	2.0	1.0	37.3	5.0	2.0	InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,16-17H,1-3,7-13H2,4-5H3,(H,21,22)/t16-,17+,19+,20-/m0/s1	JEGUVXRNDRXUDN-CUDHKJQZSA-N	C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
NPC12910	PDWCKNXABYZQOJ-PQTBHURVSA-N	n.a.	n.a.	n.a.	1064.5	-2.606	0.309	-0.946	24.0	13.0	372.36	11.0	10.0	InChI=1S/C50H80O24/c1-18-7-8-50(66-16-18)19(2)32-27(74-50)10-23-21-6-5-20-9-26(24(54)12-48(20,3)22(21)11-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)25(55)17-65-44/h18-30,32-47,51-55,57-64H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,32-,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1	PDWCKNXABYZQOJ-PQTBHURVSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@H]([C@@H](C[C@]6(C)[C@@H]5CC(=O)[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC129105	SUAQMIMGKZVLBE-UHFFFAOYSA-N	n.a.	n.a.	5318479	246.14	-1.725	1.353	1.942	4.0	1.0	45.33	5.0	2.0	InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3/p-1	SUAQMIMGKZVLBE-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)[O-]
NPC129106	Erybraedin A	(6aR,11aR)-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	CHEMBL564141	21141346	392.2	-2.769	4.473	7.423	4.0	2.0	58.92	4.0	4.0	InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1	HOGHBEDTLGAJAS-CPJSRVTESA-N	CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)C
NPC129111	CNBHDDBNEKKMJH-UHFFFAOYSA-N	n.a.	n.a.	520214	360.16	-3.453	2.417	2.0	6.0	0.0	71.06	4.0	3.0	InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)	CNBHDDBNEKKMJH-UHFFFAOYSA-N	CC12CCN(C)OC2N(C)c2ccc(cc12)OC(=NC)O
NPC129132	Helichrysetin	(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL507998	6253344	286.08	-2.936	2.856	2.721	5.0	3.0	86.99	4.0	2.0	InChI=1S/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+	OWGUBYRKZATRIT-QPJJXVBHSA-N	COc1cc(cc(c1C(=O)/C=C/c1ccc(cc1)O)O)O
NPC129137	NKUZBSSFPNODMD-DNNVGZTLSA-N	n.a.	n.a.	5318928	464.13	-2.468	0.2	0.849	11.0	7.0	186.37	7.0	3.0	InChI=1S/C22H24O11/c1-31-21-15(32-22-20(30)19(29)18(28)16(9-23)33-22)7-4-11(17(21)27)12(24)5-2-10-3-6-13(25)14(26)8-10/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18-,19+,20-,22-/m1/s1	NKUZBSSFPNODMD-DNNVGZTLSA-N	COc1c(ccc(C(=O)/C=C/c2ccc(c(c2)O)O)c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC129144	VIULXZNWHKRQPB-UHFFFAOYSA-N	n.a.	n.a.	5316735	248.14	-3.983	3.54	3.029	3.0	1.0	50.44	1.0	3.0	InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,14,17H,4-5H2,1-3H3	VIULXZNWHKRQPB-UHFFFAOYSA-N	CC(C)C1CC(=O)c2coc3c2C1CC(C)C3O
NPC129155	ODDPRQJTYDIWJU-YTJFHSSISA-N	n.a.	n.a.	91850734	730.15	-4.939	1.658	3.645	16.0	12.0	287.52	6.0	7.0	InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16-,17+,18+/m1/s1	ODDPRQJTYDIWJU-YTJFHSSISA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O
NPC129159	PDCALJUWWJEWKR-JOGRUJQXSA-N	n.a.	n.a.	n.a.	562.28	-3.347	1.426	2.665	10.0	2.0	148.96	13.0	2.0	InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(30(46)29(45)24(19-42)51-34)53-33-31(47)28(44)23(43)20-50-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39-,40-,41-/m1/s1	PDCALJUWWJEWKR-JOGRUJQXSA-N	CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](C(C)(C)[C@H]5CC[C@@]34C)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O)[C@H]2C1)C(=O)O
NPC129165	Alpha-Spinasterol	(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL487783	5281331	412.37	-6.895	6.276	7.492	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1	JZVFJDZBLUFKCA-FXIAWGAOSA-N	CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C
NPC129170	GJDMPFGJASWYCV-WSXQUGQNSA-N	n.a.	n.a.	n.a.	316.2	-4.351	2.867	3.384	3.0	2.0	57.53	1.0	3.0	InChI=1S/C20H28O3/c1-18(2)10-13(21)11-20(5)15-7-6-12(19(3,4)23)8-14(15)16(22)9-17(18)20/h6-8,13,17,21,23H,9-11H2,1-5H3/t13-,17+,20+/m0/s1	GJDMPFGJASWYCV-WSXQUGQNSA-N	CC1(C)C[C@@H](C[C@]2(C)c3ccc(cc3C(=O)C[C@H]12)C(C)(C)O)O
NPC12918	VWNYHBABHBBFQC-KEBVZHCUSA-N	n.a.	n.a.	50993825	440.23	-4.071	2.977	2.65	7.0	1.0	84.94	7.0	4.0	InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14+/t16-,17+,21+,22+,25+/m1/s1	VWNYHBABHBBFQC-KEBVZHCUSA-N	CC[C@@H]1[C@H](C[C@H]2[C@]3(CCN2[C@H]1CC(=O)C)c1ccccc1N=C3O)/C(=C\OC)/C(=O)OC
NPC129180	FNFHDAUGLIPVPU-AEQHLJTPSA-O	n.a.	n.a.	44256897	479.21	-6.898	4.299	6.019	7.0	2.0	76.04	4.0	7.0	InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16?,20-,21?,22?,24-/m1/s1	FNFHDAUGLIPVPU-AEQHLJTPSA-O	c1c(cc(c(c1O)O)O)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1C(C([C@@H](C(COC(=O)CC(=O)O)O1)O)O)O
NPC129185	HHRPSKAYQPDDGQ-WIQAIWCDSA-N	n.a.	n.a.	101406316	594.16	-3.404	-0.365	-0.331	15.0	10.0	260.2	6.0	5.0	InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1	HHRPSKAYQPDDGQ-WIQAIWCDSA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC129206	GGGUGZHBAOMSFJ-ICBLDTAPSA-N	n.a.	n.a.	11876269	312.1	-4.487	2.906	4.16	5.0	1.0	68.9	3.0	3.0	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23-,24+,27+,28+,29+,30-/m1/s1	GGGUGZHBAOMSFJ-ICBLDTAPSA-N	CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1)O
NPC129208	ROBJEENLSUOGLU-WIOPSUGQSA-N	n.a.	n.a.	n.a.	422.17	-4.247	3.853	4.316	6.0	3.0	88.38	6.0	4.0	InChI=1S/C25H26O6/c1-29-19-11-16(7-6-15-4-3-5-18(26)10-15)20-14-22(28)25(31-23(20)13-19)17-8-9-21(27)24(12-17)30-2/h3-5,8-13,22,25-28H,6-7,14H2,1-2H3/t22-,25+/m0/s1	ROBJEENLSUOGLU-WIOPSUGQSA-N	COc1cc(CCc2cccc(c2)O)c2C[C@@H]([C@@H](c3ccc(c(c3)OC)O)Oc2c1)O
NPC129217	Kaempferol-3-O-2-O-Acetyl-Alpha-L-Rhamnopyranoside	[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate	CHEMBL470048	44559524	474.12	-4.495	1.778	2.103	11.0	5.0	176.12	5.0	4.0	InChI=1S/C23H22O11/c1-9-17(28)21(32-10(2)24)19(30)23(31-9)34-22-18(29)16-14(27)7-13(26)8-15(16)33-20(22)11-3-5-12(25)6-4-11/h3-9,17,19,21,23,25-28,30H,1-2H3/t9-,17-,19+,21+,23-/m0/s1	APRVHMRKRPHQLM-NDUFOHEISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)OC(=O)C)O
NPC129224	RDXUXGNXNWVHNI-OKYDWORPSA-N	n.a.	n.a.	100950786	458.23	-5.113	3.545	4.249	7.0	1.0	86.75	13.0	2.0	InChI=1S/C26H34O7/c1-18(2)12-13-31-22-11-10-19(14-23(22)32-17-24-26(3,4)33-24)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7+,20-9-,21-16+/t24-/m0/s1	RDXUXGNXNWVHNI-OKYDWORPSA-N	CC(=CCOc1ccc(/C=C/C=C(/CO)\C(=C/OC)\C(=O)OC)cc1OC[C@H]1C(C)(C)O1)C
NPC129226	WSLGBPCJDUQFND-BBPSKTQQSA-N	n.a.	n.a.	11365423	598.4	-5.509	4.421	5.321	4.0	2.0	74.6	10.0	2.0	InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1	WSLGBPCJDUQFND-BBPSKTQQSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\O)/C=C/C=C(\C)/C#CC1=C(C)C[C@H](CC1(C)C)O
NPC129228	DTLZVKJKMNBRJD-WHJZDFTQSA-N	n.a.	n.a.	n.a.	330.07	-3.735	2.441	2.817	7.0	3.0	109.36	3.0	3.0	InChI=1S/C21H30O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,13,15-18,22,25-28H,7-10H2,1-3H3/b5-4+,11-6-/t13-,15-,16+,17-,18+,19-,20-,21+/m1/s1	DTLZVKJKMNBRJD-WHJZDFTQSA-N	C/C(=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/C=C/[C@@]1([C@]2(C)CC(=O)C[C@@]1(C)OC2)O
NPC129238	BWRZDLYJNURUHS-CRWXNKLISA-N	n.a.	n.a.	n.a.	230.13	-3.494	3.239	3.05	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12+,13-,14-/m0/s1	BWRZDLYJNURUHS-CRWXNKLISA-N	CC1=CC[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12
NPC129239	QTXBUQHQOMWGJN-SNVBAGLBSA-N	n.a.	n.a.	10490645	246.13	-3.691	3.425	3.824	3.0	1.0	46.53	3.0	2.0	InChI=1S/C15H18O3/c1-9(2)10-4-5-11-6-12(16)8-14(13(11)7-10)15(17)18-3/h6,8,10,16H,1,4-5,7H2,2-3H3/t10-/m1/s1	QTXBUQHQOMWGJN-SNVBAGLBSA-N	C=C(C)[C@@H]1CCc2cc(cc(c2C1)C(=O)OC)O
NPC129241	NLVGXXWYWDSDAW-VHZNKUSHSA-N	n.a.	n.a.	52931385	426.39	-6.809	6.599	7.805	1.0	1.0	20.23	7.0	4.0	InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,21-22,24-28,31H,3,7-10,12-19H2,1-2,4-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1	NLVGXXWYWDSDAW-VHZNKUSHSA-N	CCC(=C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC12925	ZCRQCIPMKPVVBF-UHFFFAOYSA-N	n.a.	n.a.	n.a.	450.17	-2.732	3.512	5.899	7.0	3.0	109.36	4.0	4.0	InChI=1S/C26H26O7/c1-13(2)6-7-15-24(30)22-21(12-20-14(23(22)29)8-9-26(3,4)33-20)32-25(15)16-10-17(27)18(28)11-19(16)31-5/h6,8-12,27-29H,7H2,1-5H3	ZCRQCIPMKPVVBF-UHFFFAOYSA-N	CC(=CCc1c(=O)c2c(cc3c(C=CC(C)(C)O3)c2O)oc1c1cc(c(cc1OC)O)O)C
NPC129253	RFENQHCDYDELRG-FSSGBPHASA-N	n.a.	n.a.	21573757	445.32	-3.688	2.883	2.928	5.0	4.0	81.95	1.0	6.0	InChI=1S/C27H43NO4/c1-15-24-22(32-27(15)9-6-16(14-29)13-28-27)11-21-19-5-4-17-10-18(30)7-8-25(17,2)20(19)12-23(31)26(21,24)3/h4,15-16,18-24,28-31H,5-14H2,1-3H3/t15-,16+,18-,19+,20-,21-,22-,23+,24-,25-,26+,27+/m0/s1	RFENQHCDYDELRG-FSSGBPHASA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4C[C@H]([C@]23C)O)O)O[C@@]21CC[C@H](CN2)CO
NPC129257	YLUSVJDFTAATNS-GGKKVOMYSA-N	n.a.	n.a.	101306691	600.42	-4.813	3.532	5.208	4.0	2.0	58.92	8.0	4.0	InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19-,30-20-	YLUSVJDFTAATNS-GGKKVOMYSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C1C=C2C(C)(C)CC(CC2(C)O1)O)/C=C/C=C(/C)\C1C=C2C(C)(C)CC(CC2(C)O1)O
NPC129263	(2Z,9Z)-Octadecadiene-4,6-Diyne-1,18-Diol	(2Z,9Z)-octadeca-2,9-dien-4,6-diyne-1,18-diol	CHEMBL1077009	44613552	274.19	-3.637	2.736	3.365	2.0	2.0	40.46	10.0	0.0	InChI=1S/C18H26O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,14,16,19-20H,3-5,7,9,11,13,15,17-18H2/b2-1-,16-14-	LETMGPQSRWMBMO-FBOKGXLDSA-N	C(=C\CC#CC#C/C=C\CO)\CCCCCCCCO
NPC129264	Rugosaflavonoid C	[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate	CHEMBL2431345	15409015	568.12	-4.736	1.654	2.607	13.0	7.0	216.58	7.0	5.0	InChI=1S/C28H24O13/c29-14-5-1-12(2-6-14)25-26(22(34)20-17(32)9-16(31)10-18(20)39-25)41-28-24(36)23(35)21(33)19(40-28)11-38-27(37)13-3-7-15(30)8-4-13/h1-10,19,21,23-24,28-33,35-36H,11H2/t19-,21-,23+,24-,28+/m1/s1	NCBKJJUGNHXLCL-WTKNUQOISA-N	Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC129276	MFVOGDBQZRUXSR-UHFFFAOYSA-N	n.a.	n.a.	5315814	231.05	-3.102	1.0	0.972	5.0	3.0	89.62	1.0	3.0	InChI=1S/C12H9NO4/c1-5(14)12(13)9-10(16)8-6(11(9)17-12)3-2-4-7(8)15/h2-4,15H,13H2,1H3	MFVOGDBQZRUXSR-UHFFFAOYSA-N	CC(=O)C1(C2=C(c3cccc(c3C2=O)O)O1)N
NPC129284	HMIMYYCYXSOXED-NWNKUTDPSA-N	n.a.	n.a.	n.a.	398.25	-4.423	5.169	6.34	4.0	1.0	59.67	10.0	2.0	InChI=1S/C25H34O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h9-10,13-15,23H,5-8,11-12,16-17H2,1-4H3/b19-10+,20-9+,22-13+/t23-/m1/s1	HMIMYYCYXSOXED-NWNKUTDPSA-N	CC(=C[C@@H]1C/C(=C\CC/C(=C/CC/C(=C/CCC2=CC(=O)OC2)/C)/C)/C(=O)O1)C
NPC129294	OWVFKLIUBOKWCT-LJQANCHMSA-N	n.a.	n.a.	n.a.	438.2	-3.899	3.385	6.386	6.0	3.0	96.22	6.0	3.0	InChI=1S/C26H30O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1	OWVFKLIUBOKWCT-LJQANCHMSA-N	CC(=CCc1c(ccc([C@H]2COc3cc(c(CC=C(C)C)c(c3C2=O)O)OC)c1O)O)C
NPC129297	ZYYJHXKSQKLEBL-KVDBUYEQSA-N	n.a.	n.a.	n.a.	640.16	-4.138	-0.386	-0.314	17.0	10.0	278.66	8.0	5.0	InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21-,22+,23-,24-,27-,28-/m0/s1	ZYYJHXKSQKLEBL-KVDBUYEQSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O[C@@H]1[C@H]([C@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC1293	RWWAXPUDHDKOBQ-INIZCTEOSA-N	n.a.	n.a.	n.a.	362.21	-3.489	3.154	5.488	5.0	3.0	86.99	6.0	2.0	InChI=1S/C21H30O5/c1-11(2)7-8-13-18(23)14-10-16(21(5,6)25)26-20(14)17(19(13)24)15(22)9-12(3)4/h7,12,16,23-25H,8-10H2,1-6H3/t16-/m0/s1	RWWAXPUDHDKOBQ-INIZCTEOSA-N	CC(=CCc1c(c2C[C@@H](C(C)(C)O)Oc2c(C(=O)CC(C)C)c1O)O)C
NPC129301	YZXSILAXXNXXDW-XZDIEOJOSA-N	n.a.	n.a.	n.a.	446.23	-4.09	3.671	3.67	7.0	0.0	92.04	6.0	4.0	InChI=1S/C25H34O7/c1-13(26)31-20-19-16(12-17-15(8-11-30-17)18(19)23(28)29-6)25(5)10-7-9-24(3,4)22(25)21(20)32-14(2)27/h8,11,16,18-22H,7,9-10,12H2,1-6H3/t16-,18-,19-,20-,21+,22+,25-/m1/s1	YZXSILAXXNXXDW-XZDIEOJOSA-N	CC(=O)O[C@@H]1[C@@H]2[C@@H](Cc3c(cco3)[C@H]2C(=O)OC)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H]1OC(=O)C
NPC12931	2-Octaprenylhydroquinone	2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol	CHEMBL502595	5960433	654.54	-3.378	7.759	11.771	2.0	2.0	40.46	23.0	1.0	InChI=1S/C46H70O2/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,47-48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+	RFUXBANISHMTPU-LQOKPSQISA-N	C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)ccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
NPC129310	YETWOCQNUTWSQA-LBPRGKRZSA-N	n.a.	n.a.	92467611	214.19	-3.619	3.114	4.819	2.0	1.0	37.3	10.0	0.0	InChI=1S/C13H26O2/c1-3-12(2)10-8-6-4-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m0/s1	YETWOCQNUTWSQA-LBPRGKRZSA-N	CC[C@H](C)CCCCCCCCC(=O)O
NPC129325	YNDHZDUJGUCLCV-UCWKZMIHSA-N	n.a.	n.a.	10585784	234.16	-3.164	2.228	2.707	2.0	1.0	37.3	5.0	1.0	InChI=1S/C15H22O2/c1-5-15(4)8-6-7-13(9-12(3)17)14(15)11(2)10-16/h5,7,10,12,14,17H,1-2,6,8-9H2,3-4H3/t12?,14-,15+/m1/s1	YNDHZDUJGUCLCV-UCWKZMIHSA-N	C=C[C@@]1(C)CCC=C(CC(C)O)[C@H]1C(=C)C=O
NPC129341	CCTFMNIEFHGTDU-UHFFFAOYSA-N	n.a.	n.a.	536841	558.19	-3.057	3.551	5.848	9.0	5.0	153.75	10.0	4.0	InChI=1S/C6H12O3/c1-6(7)9-5-3-4-8-2/h3-5H2,1-2H3	CCTFMNIEFHGTDU-UHFFFAOYSA-N	CC(=O)OCCCOC
NPC129346	VRIIDCOLNSFSHH-BETJSBSCSA-N	n.a.	n.a.	n.a.	638.44	-3.977	3.975	3.8	9.0	7.0	160.07	7.0	5.0	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,33-,34+,35+,36-/m0/s1	VRIIDCOLNSFSHH-BETJSBSCSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@H]3CC[C@@]21C)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O)C
NPC129349	RGZSSKBTFGNUCG-VGYPXJCJSA-N	n.a.	n.a.	11487911	456.36	-5.416	5.308	5.843	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19?,21?,22-,23-,27+,28-,29-,30+/m1/s1	RGZSSKBTFGNUCG-VGYPXJCJSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)C5CC[C@@]34C)O)C2=C1)C(=O)O
NPC129353	OTWLSQPCSOEBAY-XOBRGWDASA-N	n.a.	n.a.	11079164	382.14	-3.243	3.139	4.606	6.0	2.0	89.13	5.0	3.0	InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1	OTWLSQPCSOEBAY-XOBRGWDASA-N	c1cc2c(cc1C[C@H]1COC(=O)[C@@]1(Cc1ccc3c(c1)OCO3)O)OCO2
NPC12936	1,3-Diphenylpropan-1-One	1,3-diphenylpropan-1-one	CHEMBL490512	64802	210.1	-4.081	3.597	3.415	1.0	0.0	17.07	4.0	2.0	InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2	QGGZBXOADPVUPN-UHFFFAOYSA-N	c1ccc(cc1)CCC(=O)c1ccccc1
NPC129372	Ginsenoside 20(R)-Rh1	(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL3594353	21599923	638.44	-3.832	4.118	3.893	9.0	7.0	160.07	7.0	5.0	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36+/m0/s1	RAQNTCRNSXYLAH-PQYWRUIPSA-N	CC(=CCC[C@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)C
NPC129375	HAHRYXGQWSJKPI-UHFFFAOYSA-N	n.a.	n.a.	10389717	464.22	-2.378	3.478	7.459	6.0	4.0	111.13	6.0	3.0	InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3	HAHRYXGQWSJKPI-UHFFFAOYSA-N	CC(=CCc1c(CC=C(C)C)c(c(c2c1c(=O)c1c(cc(c(CC=C(C)C)c1o2)O)O)O)O)C
NPC129383	NSISJFFVIMQBRN-SCSAIBSYSA-N	n.a.	n.a.	6950353	116.05	0.77	-0.009	-0.314	3.0	1.0	46.53	1.0	1.0	InChI=1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m1/s1	NSISJFFVIMQBRN-SCSAIBSYSA-N	C1CC(=O)O[C@H]1CO
NPC129396	IKEKCZRHLOUEEH-LURQLKTLSA-N	n.a.	n.a.	14021430	168.12	-1.798	1.175	1.279	2.0	2.0	40.46	0.0	3.0	InChI=1S/C10H16O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-9,11-12H,1,4H2,2-3H3/t6-,7-,8+,9-/m1/s1	IKEKCZRHLOUEEH-LURQLKTLSA-N	C=C1[C@@H](C[C@@H]2[C@H]([C@H]1C2(C)C)O)O
NPC1294	KRXZPYDOSGHFEM-UHFFFAOYSA-N	n.a.	n.a.	5316551	302.19	-4.64	3.676	5.277	3.0	2.0	57.53	7.0	1.0	InChI=1S/C19H26O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-6,11-12,22H,7-10H2,1-4H3,(H,20,21)/p-1	KRXZPYDOSGHFEM-UHFFFAOYSA-N	CC(=CCc1cc(CCC(=O)[O-])cc(CC=C(C)C)c1O)C
NPC129417	Olivil 4''-O-Beta-D-Glucopyranoside	(2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1911056	57395552	538.21	-3.164	0.077	-0.184	12.0	7.0	187.76	9.0	4.0	InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20+,21+,22-,23+,24-,25+,26-/m0/s1	SXGSYHDLSPXCMU-QMFIMPQNSA-N	OC[C@H]1[C@@H](OC[C@@]1(O)Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O
NPC129419	Lactucin	(3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione	CHEMBL521177	821383	276.1	-2.747	0.852	0.619	5.0	3.0	90.9	1.0	3.0	InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12-,13+,14+/m1/s1	VJQAFLAZRVKAKM-QQUHWDOBSA-N	OCC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O
NPC129428	XYDCQTVQGVBJLE-IUNZUYDSSA-N	n.a.	n.a.	n.a.	354.2	-2.302	1.094	1.253	6.0	2.0	93.06	13.0	0.0	InChI=1S/C19H30O6/c1-13(2)19(23)7-6-14(3)10-18(22)11-17(12-25-16(5)21)8-9-24-15(4)20/h8,10,18-19,22-23H,1,6-7,9,11-12H2,2-5H3/b14-10+,17-8-/t18-,19+/m0/s1	XYDCQTVQGVBJLE-IUNZUYDSSA-N	C=C(C)[C@@H](CC/C(=C/[C@@H](C/C(=C/COC(=O)C)/COC(=O)C)O)/C)O
NPC129430	JIOSDVCHTHNSAY-DDLBMNSQSA-N	n.a.	n.a.	101453901	532.16	-4.479	2.195	3.056	12.0	5.0	185.35	9.0	4.0	InChI=1S/C26H28O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h5-10,20,23-28,31-33H,3-4,11H2,1-2H3/t20-,23-,24+,25-,26-/m1/s1	JIOSDVCHTHNSAY-DDLBMNSQSA-N	CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(c3c(=O)cc(c4ccc(c(c4)OC)O)oc3c2)O)O1)O)O)O
NPC129434	Withalongolide L	(2R)-2-[(1S)-1-[(3R,6S,8S,9S,13S,14S,17R)-3,6-dihydroxy-13-methyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one	CHEMBL1934464	56926208	620.32	-3.258	1.362	1.472	11.0	5.0	180.05	6.0	6.0	InChI=1S/C33H48O11/c1-14-16(13-42-32-30(40)29(39)28(38)26(12-34)44-32)8-25(43-31(14)41)15(2)21-4-5-22-19-11-23(36)20-9-17(35)10-24(37)27(20)18(19)6-7-33(21,22)3/h15,17-19,21-23,25-26,28-30,32,34-36,38-40H,4-13H2,1-3H3/t15-,17+,18-,19+,21+,22-,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1	DKRAEDZNHJHJAB-YJKJOOOHSA-N	OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H](C3=C2C(=O)C[C@@H](C3)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC129439	UCNWFQSIKSARTF-LZIGFEGRSA-N	n.a.	n.a.	n.a.	360.16	-3.152	2.001	1.939	6.0	1.0	82.06	3.0	3.0	InChI=1S/C20H24O6/c1-6-11(3)18(21)24-14-7-10(2)8-20(23)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h6,14-17,23H,2,4-5,7-9H2,1,3H3/b11-6+/t14-,15+,16-,17-,20-/m0/s1	UCNWFQSIKSARTF-LZIGFEGRSA-N	C/C=C(\C)/C(=O)O[C@H]1CC(=C)C[C@]2(CC(=C)[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)O
NPC12944	Lonijaposide T	(2S,3R,4S)-4-[(E)-2-[5-carboxy-1-[(1S)-1-carboxy-3-methylbutyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate	CHEMBL3092667	76309957	593.21	-1.303	-0.495	0.212	14.0	6.0	227.22	12.0	3.0	InChI=1S/C28H35NO13/c1-4-16-17(6-5-14-8-15(24(34)35)10-29(9-14)19(26(38)39)7-13(2)3)18(25(36)37)12-40-27(16)42-28-23(33)22(32)21(31)20(11-30)41-28/h4-6,8-10,12-13,16-17,19-23,27-28,30-33H,1,7,11H2,2-3H3,(H2-,34,35,36,37,38,39)/b6-5+/t16-,17+,19+,20-,21-,22+,23-,27+,28+/m1/s1	NRCYLHJBIBALDE-TUXMONONSA-N	C=C[C@@H]1[C@H](/C=C/c2cc(c[n+](c2)[C@@H](CC(C)C)C(=O)[O-])C(=O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC12947	SCIUCADXFKAPEB-INIZCTEOSA-N	n.a.	n.a.	157629	344.13	-3.139	2.973	4.121	6.0	3.0	96.22	5.0	2.0	InChI=1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1	SCIUCADXFKAPEB-INIZCTEOSA-N	CC(=CC[C@@H](c1cc(c2C(=O)C=CC(=O)c2c1OC)O)OC(=O)C)C
NPC129472	VEIYJWQZNGASMA-ZETCQYMHSA-N	n.a.	n.a.	12299190	112.09	-0.837	1.207	1.65	1.0	1.0	20.23	1.0	1.0	InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2/t7-/m0/s1	VEIYJWQZNGASMA-ZETCQYMHSA-N	C1=CC[C@@H](CC1)CO
NPC129478	YETBVMVJLDSXHU-LHYDXMHHSA-N	n.a.	n.a.	22213147	406.2	-3.329	1.601	1.59	7.0	2.0	109.5	6.0	4.0	InChI=1S/C21H32O5/c1-12(22)15-6-9-21(26)19(15,3)17(24)11-16-18(2)7-5-14(23)10-13(18)4-8-20(16,21)25/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15+,16+,17+,18-,19-,20-,21+/m0/s1	YETBVMVJLDSXHU-LHYDXMHHSA-N	CC(=O)[C@H]1CC[C@]2([C@]1(C)[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](CC3=CC[C@@]21O)O)O)O
NPC129488	KBZHBWNGYVPFTP-SSWVEASGSA-N	n.a.	n.a.	24205117	406.2	-3.462	1.389	2.291	7.0	3.0	117.2	3.0	4.0	InChI=1S/C22H30O7/c1-11(23)29-16-5-7-20(2,3)22(27)10-14(24)18-13(21(16,22)4)9-15-12(6-8-28-15)17(18)19(25)26/h6,8,13-14,16-18,24,27H,5,7,9-10H2,1-4H3,(H,25,26)/t13-,14-,16-,17+,18-,21-,22+/m0/s1	KBZHBWNGYVPFTP-SSWVEASGSA-N	CC(=O)O[C@H]1CCC(C)(C)[C@@]2(C[C@@H]([C@@H]3[C@H](Cc4c(cco4)[C@H]3C(=O)O)[C@@]12C)O)O
NPC129489	VJKUPQSHOVKBCO-ZTYBEOBUSA-N	n.a.	n.a.	31304	310.11	-3.493	0.009	0.612	7.0	2.0	105.59	1.0	5.0	InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7?,8?,9-,13-,14-,15+;6?,7-,8?,9?,10+,13+,14+,15-/m10/s1	VJKUPQSHOVKBCO-ZTYBEOBUSA-N	CC(C)([C@H]1C2C(=O)OC1[C@@H]1[C@]3(C)[C@]2(C[C@@H]2[C@@]3(C(=O)O1)O2)O)O.C=C(C)[C@H]1C2C(=O)OC1[C@@H]1[C@]3(C)[C@]2(CC2[C@@]3(C(=O)O1)O2)O
NPC129503	QSTRBHATEJGVOL-VQNZKERUSA-N	n.a.	n.a.	71448955	694.34	-2.453	0.021	-0.551	16.0	10.0	257.68	10.0	5.0	InChI=1S/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,31+,32-/m1/s1	QSTRBHATEJGVOL-VQNZKERUSA-N	C=C1C[C@@H](C[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O
NPC129518	ZBDGREIBILVVBE-NSOVKSMOSA-N	n.a.	CHEMBL508384	10769503	576.26	-7.822	3.9	6.905	7.0	0.0	52.63	2.0	9.0	InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-21-5-8-25(9-6-21)41-30-17-22(7-10-29(30)39-3)16-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1	ZBDGREIBILVVBE-NSOVKSMOSA-N	CN1CCc2cc3c4cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CCN1C)cc(c(c2O4)O3)OC
NPC129530	MNDRREBOYDUWDG-JGCGQSQUSA-N	n.a.	n.a.	n.a.	570.39	-2.603	5.511	10.16	6.0	4.0	107.22	23.0	2.0	InChI=1S/C35H54O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h22-26,32,36-39H,3-21H2,1-2H3/t32-/m1/s1	MNDRREBOYDUWDG-JGCGQSQUSA-N	CCCCCCCCCCCc1cc(cc(c1C(=O)O[C@H](CCC)CCCCCCCc1cc(cc(c1)O)O)O)O
NPC129533	IQHIEHIKNWLKFB-UHFFFAOYSA-N	n.a.	CHEMBL416615	5388496	782.06	-6.36	-0.241	-0.763	22.0	12.0	382.08	0.0	8.0	InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2	IQHIEHIKNWLKFB-UHFFFAOYSA-N	OC1OC2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)OC2C(C1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O
NPC129538	NTZQQDZXDGOJFE-HLGCXJDMSA-N	n.a.	n.a.	101949804	546.26	-3.981	3.375	6.534	7.0	2.0	110.13	7.0	6.0	InChI=1S/C33H38O7/c1-17(2)8-10-21-26(35)22(11-9-18(3)4)29-25(27(21)36)28(37)23-14-20-15-24-31(6,7)40-32(30(20)38,33(23,24)39-29)13-12-19(5)16-34/h8-9,12,14,16,20,24,35-36H,10-11,13,15H2,1-7H3/b19-12+/t20-,24+,32+,33?/m0/s1	NTZQQDZXDGOJFE-HLGCXJDMSA-N	CC(=CCc1c(c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@H]3C[C@@H]4C(C)(C)O[C@](C/C=C(\C)/C=O)(C3=O)C14O2)O)C
NPC129546	PQXGERVTTWCROY-DOLKAYCPSA-N	n.a.	n.a.	15548710	544.23	-3.806	1.195	3.015	10.0	3.0	164.5	10.0	3.0	InChI=1S/C29H36O10/c1-7-27(5)14-18(39-23(33)17-11-9-8-10-12-17)22-28(6,15-21(31)32)19(26(3,4)25(35)36)13-20(38-16(2)30)29(22,37)24(27)34/h7-12,18-20,22,37H,1,13-15H2,2-6H3,(H,31,32)(H,35,36)/t18-,19+,20-,22-,27+,28+,29+/m1/s1	PQXGERVTTWCROY-DOLKAYCPSA-N	C=C[C@@]1(C)C[C@H]([C@@H]2[C@@](C)(CC(=O)O)[C@@H](C[C@H]([C@]2(C1=O)O)OC(=O)C)C(C)(C)C(=O)O)OC(=O)c1ccccc1
NPC129551	UROCNXFJCGEDGU-LDWUYJKYSA-N	n.a.	n.a.	n.a.	312.17	-4.78	3.983	4.298	3.0	0.0	35.53	9.0	1.0	InChI=1S/C20H24O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h5-6,8-14H,1,7,15H2,2-4H3/b6-5+,13-10-,17-14+	UROCNXFJCGEDGU-LDWUYJKYSA-N	C=C(C)/C=C/C/C(=C/COc1ccc(cc1)/C=C\C(=O)OC)/C
NPC129552	ZHDYUIWBYAYXJQ-WTGUMLROSA-N	n.a.	n.a.	14890520	384.34	-6.706	5.947	7.273	1.0	1.0	20.23	4.0	4.0	InChI=1S/C20H32O2/c1-13(2)15-8-10-18(4)12-20(22)14(3)6-7-17(21)19(20,5)11-9-16(15)18/h13,17,21-22H,3,6-12H2,1-2,4-5H3/t17-,18-,19-,20+/m1/s1	ZHDYUIWBYAYXJQ-WTGUMLROSA-N	CC(C)C1=C2CC[C@]3(C)[C@@H](CCC(=C)[C@]3(C[C@@]2(C)CC1)O)O
NPC129560	DZVIFFMYEULLBY-CABPEOBRSA-N	n.a.	n.a.	102005082	666.4	-3.749	1.79	2.111	11.0	8.0	197.37	5.0	6.0	InChI=1S/C36H58O11/c1-31(2)9-11-36(30(45)47-29-26(43)25(42)24(41)22(16-37)46-29)12-10-34(5)18(19(36)13-31)7-8-23-32(3)14-21(40)28(44)33(4,17-38)27(32)20(39)15-35(23,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20+,21+,22+,23+,24+,25-,26+,27+,28-,29-,32+,33+,34+,35+,36-/m0/s1	DZVIFFMYEULLBY-CABPEOBRSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@](C)(CO)[C@@H]5[C@@H](C[C@@]34C)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC129569	MJFISQBJCXASCG-KUBLUVNXSA-N	n.a.	CHEMBL414246	5321759	654.29	-4.015	1.636	2.061	14.0	2.0	198.26	13.0	3.0	InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(40)28(39)26-21(13-41-15(2)33)22(42-16(3)34)11-24(44-18(5)36)31(26,10)29(46-20(7)38)27(45-19(6)37)25(14)30(32,8)9/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32-/m1/s1	MJFISQBJCXASCG-KUBLUVNXSA-N	CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](O)[C@]1(O)C[C@H](OC(=O)C)C(=C(C1(C)C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)C)OC(=O)C
NPC129570	(+)-Fragransin A2	4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol	CHEMBL3609611	13870571	344.16	-3.713	3.682	3.911	5.0	2.0	68.15	4.0	3.0	InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1	GMXMKSFJQLFOSO-HIGYNYDNSA-N	COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O
NPC129572	WQQMKMAPSKCSDK-MOPGFXCFSA-N	n.a.	n.a.	n.a.	360.16	-4.07	2.754	2.622	6.0	1.0	85.97	8.0	2.0	InChI=1S/C20H24O6/c1-11(2)10-16(22)26-19(12(3)4)18(23)17-14(24-5)8-6-13-7-9-15(21)25-20(13)17/h6-9,11,18-19,23H,3,10H2,1-2,4-5H3/t18-,19+/m1/s1	WQQMKMAPSKCSDK-MOPGFXCFSA-N	CC(C)CC(=O)O[C@@H](C(=C)C)[C@@H](c1c(ccc2ccc(=O)oc12)OC)O
NPC129578	Rohitukine	5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-methylchromen-4-one	CHEMBL1077604	13422573	305.13	-2.491	0.613	0.187	6.0	3.0	94.14	1.0	3.0	InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1	MOCVYVBNJQIVOV-TVQRCGJNSA-N	Cc1cc(=O)c2c(cc(c([C@H]3CCN(C)C[C@H]3O)c2o1)O)O
NPC129588	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	n.a.	n.a.	68490	368.13	-4.38	2.241	1.921	6.0	3.0	96.22	5.0	3.0	InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,8,10H/t8-/m0/s1	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	c1ccc(cc1)[C@H](C=O)O
NPC129600	HZIPPZZEKIZPCY-QLSIPOLOSA-N	n.a.	n.a.	n.a.	538.29	-4.816	3.13	3.893	7.0	2.0	110.13	10.0	4.0	InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31-,32-/m1/s1	HZIPPZZEKIZPCY-QLSIPOLOSA-N	CCC/C=C/C=C/C=C\C(=O)O[C@]12[C@H]([C@@H]3C=C(C[C@H]4[C@@H](C=C(C)C4=O)[C@@]3([C@H](C)[C@H]1OC(=O)C)O)CO)C2(C)C
NPC129603	Lycoramine	n.a.	CHEMBL2146605	12312560	289.17	-1.558	1.221	1.651	4.0	1.0	41.93	1.0	4.0	InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17+/m0/s1	GJRMHIXYLGOZSE-RVSPLBMKSA-N	CN1CC[C@]23CC[C@@H](C[C@@H]2Oc2c(ccc(C1)c32)OC)O
NPC129614	XLFLUEOTDUTLCF-UHFFFAOYSA-N	n.a.	n.a.	12444404	310.08	-3.81	3.144	4.332	5.0	2.0	79.9	0.0	4.0	InChI=1S/C18H14O5/c1-18(2)7-6-9-14-13(8-11(20)17(9)23-18)22-12-5-3-4-10(19)15(12)16(14)21/h3-8,19-20H,1-2H3	XLFLUEOTDUTLCF-UHFFFAOYSA-N	CC1(C)C=Cc2c3c(cc(c2O1)O)oc1cccc(c1c3=O)O
NPC12962	QDJKYPXSGCCOCT-LWZURRPWSA-N	n.a.	n.a.	5321783	490.17	-1.293	-1.319	-1.253	13.0	7.0	204.83	8.0	3.0	InChI=1S/C21H30O13/c1-8(23)9-3-4-10(11(5-9)30-2)32-21-19(29)17(27)15(25)13(34-21)7-31-20-18(28)16(26)14(24)12(6-22)33-20/h3-5,12-22,24-29H,6-7H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1	QDJKYPXSGCCOCT-LWZURRPWSA-N	CC(=O)c1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC129624	Bruceolline N	(3R)-3-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one	CHEMBL1922995	56833961	413.17	-1.904	-0.467	-0.443	10.0	7.0	171.15	5.0	3.0	InChI=1S/C19H27NO9/c1-18(2,27)12(22)7-19(28)9-5-3-4-6-10(9)20(17(19)26)16-15(25)14(24)13(23)11(8-21)29-16/h3-6,11-16,21-25,27-28H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,16-,19-/m1/s1	QKHYSKWZRQYVRE-JYHHGOMKSA-N	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1c2ccccc2[C@](C1=O)(O)C[C@@H](C(O)(C)C)O
NPC129645	MVNPPYIHSWFQDL-MIPCKEDXSA-N	n.a.	n.a.	53248580	588.42	-6.602	5.794	8.01	4.0	2.0	66.76	4.0	6.0	InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26,30-32,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,30+,31-,32+,36-,37+,38-,39-/m1/s1	MVNPPYIHSWFQDL-MIPCKEDXSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C/c3ccc(c(c3)O)O)C2=C1
NPC129650	Perforatic Acid	5-methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid	CHEMBL2164949	125232	302.08	-3.388	1.903	3.281	6.0	1.0	85.97	2.0	3.0	InChI=1S/C16H14O6/c1-16(2)5-4-8-10(22-16)7-11(20-3)13-9(17)6-12(15(18)19)21-14(8)13/h4-7H,1-3H3,(H,18,19)	CYENPHRRKQQAOP-UHFFFAOYSA-N	COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C(=O)O
NPC129654	JCHUCLMYSKXMOY-DDFWLLCISA-N	n.a.	n.a.	n.a.	972.49	-4.167	0.657	0.992	20.0	12.0	332.28	10.0	8.0	InChI=1S/C48H76O20/c1-20-28(52)30(54)34(58)39(63-20)67-36-31(55)29(53)23(18-49)64-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-41,49-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)/t20-,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,39+,40+,41-,43-,44-,45+,46-,47+,48-/m0/s1	JCHUCLMYSKXMOY-DDFWLLCISA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O[C@@H]1O[C@H]1[C@@H]([C@H]([C@H](C(=O)O)O[C@@H]1O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@@H]2CC=C2[C@@H]4C[C@@](C)(C[C@H]([C@@]4(C)CC[C@@]32C)O)C(=O)O)[C@]1(C)CO)O)O)O)O)O)O)O
NPC129655	XCGJCRKHWHYKIE-UHFFFAOYSA-N	n.a.	n.a.	138348	150.03	-1.97	1.871	1.739	3.0	2.0	53.6	0.0	2.0	InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2	XCGJCRKHWHYKIE-UHFFFAOYSA-N	C1=CCC2=C(C1)C(=O)OC2=O
NPC129665	Dihydro Costunolide	(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one	CHEMBL499003	6917068	234.16	-4.661	3.744	4.203	2.0	0.0	26.3	0.0	2.0	InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,12-14H,4,6-8H2,1-3H3/b10-5+,11-9+/t12-,13-,14+/m0/s1	OVDMFKGCVWVONO-BSTGVKIKSA-N	C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2CC/C(=C/CC1)/C)C
NPC129681	BRNLPJIEDLXFLS-UHFFFAOYSA-N	n.a.	n.a.	n.a.	350.21	-2.365	0.774	0.148	5.0	4.0	97.99	0.0	4.0	InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)6-5-13(22)18(2,3)11(19)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3	BRNLPJIEDLXFLS-UHFFFAOYSA-N	C=C1C2C(CC3C4(C)CCC(C(C)(C)C4CC(C3(C1=O)C2O)O)O)O
NPC129682	VELZKDSZBXLYDR-UHFFFAOYSA-N	n.a.	n.a.	n.a.	398.35	-6.477	6.024	7.167	1.0	1.0	20.23	5.0	4.0	InChI=1S/C12H18NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7,14H,8-9H2,1-3H3	VELZKDSZBXLYDR-UHFFFAOYSA-N	C[N](C)(C)CCOC(=O)c1ccc(cc1)O
NPC129683	BJNQXJIQCPPOHN-UTUJDVCLSA-N	n.a.	n.a.	n.a.	1034.53	-2.931	1.505	0.331	22.0	12.0	335.06	11.0	10.0	InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21+,22+,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1	BJNQXJIQCPPOHN-UTUJDVCLSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC129684	(3S)-Violanone	(3S)-7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL254526	44446884	316.09	-3.976	2.149	2.328	6.0	2.0	85.22	3.0	3.0	InChI=1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3/t12-/m1/s1	ILOKNKKFXJKHMB-GFCCVEGCSA-N	COc1c(ccc(c1O)OC)[C@H]1COc2c(C1=O)ccc(c2)O
NPC129687	Asarinin	5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole	CHEMBL43469	101612	354.11	-6.206	3.193	3.84	6.0	0.0	55.38	2.0	6.0	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1	PEYUIKBAABKQKQ-WZBLMQSHSA-N	c1cc2c(cc1[C@H]1[C@H]3CO[C@H](c4ccc5c(c4)OCO5)[C@H]3CO1)OCO2
NPC1297	ICXWWEDNOSYVIP-FOACAYPJSA-N	n.a.	n.a.	101937091	472.36	-4.664	4.146	4.799	4.0	2.0	70.06	1.0	6.0	InChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,25+,26+,27-,28+,29-,30-/m0/s1	ICXWWEDNOSYVIP-FOACAYPJSA-N	CC1(C)[C@H](CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]4(C)[C@H]3C[C@@H]3[C@]12O3)C(=O)O)O
NPC129701	RDIMTXDFGHNINN-IKGGRYGDSA-N	n.a.	n.a.	11108666	278.19	-3.8	3.215	3.775	3.0	3.0	60.69	9.0	0.0	InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m1/s1	RDIMTXDFGHNINN-IKGGRYGDSA-N	CCCCCCC[C@@H]([C@H](CC#CC#C[C@@H](C=C)O)O)O
NPC129707	FGYKUFVNYVMTAM-WAZJVIJMSA-N	n.a.	n.a.	5282348	410.32	-5.83	5.72	8.446	2.0	1.0	29.46	9.0	2.0	InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1	FGYKUFVNYVMTAM-WAZJVIJMSA-N	CC(=CCC/C(=C/CC/C(=C/CC[C@]1(C)CCc2c(C)c(cc(C)c2O1)O)/C)/C)C
NPC129710	2,3,5-Trimethoxy-6-(1-Propenyl)-2,5-Cyclohexadiene-1,4-Dione	2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione	CHEMBL454996	10868332	238.08	-3.035	1.598	1.555	5.0	0.0	61.83	4.0	1.0	InChI=1S/C12H14O5/c1-5-6-7-8(13)11(16-3)12(17-4)9(14)10(7)15-2/h5-6H,1-4H3/b6-5+	RTBKABKNDSZTIA-AATRIKPKSA-N	C/C=C/C1=C(C(=O)C(=C(C1=O)OC)OC)OC
NPC129717	AQLHQIPWEIVGRR-IPGIDAFISA-N	n.a.	n.a.	10699331	640.26	-5.535	3.644	4.787	10.0	1.0	132.89	8.0	4.0	InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)/b12-8+/t21-,24+,26-,28-,29+,31-/m1/s1	AQLHQIPWEIVGRR-IPGIDAFISA-N	CC(C)C[C@H]1C(=O)O[C@@H](C/C=C/C(=N[C@H](Cc2ccc(c(c2)Cl)OC)C(=NC[C@@H](C)C(=O)O1)O)O)C[C@@H]1[C@@H](c2ccccc2)O1
NPC129718	XWHBTBBUPBKDBB-ZDQUCUCBSA-N	n.a.	n.a.	91016309	527.26	-4.748	2.853	4.046	8.0	1.0	105.67	18.0	2.0	InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1	XWHBTBBUPBKDBB-ZDQUCUCBSA-N	CC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
NPC129721	Rhazinilam	n.a.	CHEMBL302501	11312435	294.17	-4.637	2.859	3.039	3.0	1.0	34.03	1.0	4.0	InChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)/t19-/m1/s1	VLQAFTDOIRUYSZ-LJQANCHMSA-N	CC[C@@]12CCCn3ccc(-c4ccccc4N=C(CC1)O)c23
NPC129732	ZEBMMHUDQRRILP-KUCSHRDKSA-N	n.a.	n.a.	45114964	449.28	-3.4	0.999	1.249	7.0	2.0	88.46	6.0	6.0	InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19?,20?,21?,22-,23+,24+,25?/m1/s1	ZEBMMHUDQRRILP-KUCSHRDKSA-N	CCN1C[C@@]2(CCC(C34C5C[C@@H]6C(C[C@]([C@@H](CC23)[C@@H]14)(C5C6OC(=O)C)O)OC)O)COC
NPC129740	NVKSGWPABXCCOO-JXDHDYMSSA-N	n.a.	n.a.	n.a.	262.16	-4.61	3.406	3.536	3.0	1.0	46.53	6.0	1.0	InChI=1S/C16H22O3/c1-12(6-5-11-16(2,3)18)13-7-9-14(10-8-13)15(17)19-4/h5,7-12,18H,6H2,1-4H3/b11-5+/t12-/m1/s1	NVKSGWPABXCCOO-JXDHDYMSSA-N	C[C@H](C/C=C/C(C)(C)O)c1ccc(cc1)C(=O)OC
NPC129752	Spinochrome D	n.a.	CHEMBL452666	n.a.	238.01	-2.542	-1.05	-2.024	7.0	2.0	125.81	0.0	2.0	InChI=1S/C10H6O7/c11-2-1-3(12)6(13)5-4(2)7(14)9(16)10(17)8(5)15/h1,11-13,16-17H	HYVDWYISUNRFCU-UHFFFAOYSA-N	c1c(c2c(c(c1O)O)C(=O)C(=C(C2=O)O)O)O
NPC129763	IUPNQIBOKXONOJ-GSUSTLCMSA-N	n.a.	n.a.	5321667	776.3	-4.455	2.502	4.084	14.0	1.0	187.26	15.0	6.0	InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(54-37(47)27-15-11-9-12-16-27)35(53-25(4)45)40(8)30(52-24(3)44)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34?,35-,36-,40+,41-,42-/m0/s1	IUPNQIBOKXONOJ-GSUSTLCMSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)(C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1
NPC129765	BXUGLJBYNXECQK-WSPVJSELSA-N	n.a.	n.a.	n.a.	368.17	-4.142	2.085	0.824	6.0	1.0	67.87	2.0	5.0	InChI=1S/C21H24N2O4/c1-11-14(9-24)13-7-19-21(8-17(22-19)15(13)10-27-11)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/p+1/t13-,15+,17-,19-,21-/m0/s1	BXUGLJBYNXECQK-WSPVJSELSA-N	CC1=C(C=O)[C@@H]2C[C@H]3[C@]4(C[C@@H]([C@@H]2CO1)[NH2+]3)c1ccc(cc1N(C)C4=O)OC
NPC12978	REJPMTZFOIEIOY-AOSYPBHNSA-N	n.a.	n.a.	10717344	426.35	-5.633	6.343	6.434	2.0	0.0	34.14	6.0	4.0	InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3/t19-,20-,23-,24+,25+,27+,28+,29-/m1/s1	REJPMTZFOIEIOY-AOSYPBHNSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)CC1=CC3=O)C(C)C
NPC129784	(6Ar,11Ar)-1-Methoxy-10-(3-Methylbut-2-Enyl)-6A,11A-Dihydro-6H-[1]Benzofuro[3,2-C]Chromene-3,9-Diol	(6aR,11aR)-1-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	CHEMBL1726462	480873	354.15	-3.73	3.705	5.245	5.0	2.0	68.15	3.0	4.0	InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21+/m0/s1	YKTZRMXYANFKQR-YCRPNKLZSA-N	COc1cc(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)ccc(c3CC=C(C)C)O
NPC129793	BUFDUWWSTPPVQS-IWUUEIEJSA-N	n.a.	n.a.	10011629	1236.57	-2.907	2.137	2.92	27.0	13.0	380.23	15.0	10.0	InChI=1S/C60H88N2O25/c1-12-60(75)21-36(82-37-15-28(61(8)9)55(24(4)78-37)83-41-19-34(67)57(26(6)80-41)85-39-17-32(65)49(69)22(2)76-39)45-48(54(74)47-46(53(45)73)51(71)43-30(63)13-14-31(64)44(43)52(47)72)59(60)87-38-16-29(62(10)11)56(25(5)79-38)84-42-20-35(68)58(27(7)81-42)86-40-18-33(66)50(70)23(3)77-40/h13-14,22-29,32-42,49-50,55-59,63-70,73-75H,12,15-21H2,1-11H3/t22-,23-,24-,25-,26-,27-,28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,49+,50+,55+,56+,57+,58+,59+,60+/m0/s1	BUFDUWWSTPPVQS-IWUUEIEJSA-N	CC[C@]1(C[C@@H](c2c(c(c3c(C(=O)c4c(ccc(c4C3=O)O)O)c2O)O)[C@H]1O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O)O)O)N(C)C)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O)O)O)N(C)C)O
NPC129795	RTBYELMSYZHHPE-WHTPURSXSA-N	n.a.	n.a.	15344196	662.6	-8.306	7.173	12.942	2.0	0.0	26.3	17.0	5.0	InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h24,35,37-39,41H,2,10-23,25-33H2,1,3-9H3/t35-,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1	RTBYELMSYZHHPE-WHTPURSXSA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(=C)C)C1(C)C
NPC129796	STSJHYHSVQPPEC-BGKGJTHRSA-N	n.a.	n.a.	45096715	200.1	-0.608	0.75	0.379	4.0	2.0	66.76	1.0	2.0	InChI=1S/C10H16O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1	STSJHYHSVQPPEC-BGKGJTHRSA-N	C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O
NPC129800	SFVJFSIQKBXNPZ-TUTWOHOVSA-N	n.a.	n.a.	n.a.	708.17	-3.768	1.015	1.598	16.0	11.0	268.68	4.0	8.0	InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2/t22-,23-,28-,29-,30+,31+,33-,34+,35+/m0/s1	SFVJFSIQKBXNPZ-TUTWOHOVSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc3c([C@@H]4c5c(cc(cc5O[C@@](c5ccc(c(c5)O)O)([C@H]4O[C@@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O3)O)O)c2O1)O)O)O)O
NPC129815	YEQCMRHFAWAOKU-UHFFFAOYSA-N	n.a.	n.a.	12309204	270.05	-5.147	2.661	3.359	5.0	3.0	94.83	0.0	3.0	InChI=1S/C15H10O5/c1-6-2-7(16)3-9-12(6)15(20)13-10(14(9)19)4-8(17)5-11(13)18/h2-5,16-18H,1H3	YEQCMRHFAWAOKU-UHFFFAOYSA-N	Cc1cc(cc2c1C(=O)c1c(cc(cc1O)O)C2=O)O
NPC12982	VEGGRTFDFMUBPD-ARJAWSKDSA-N	n.a.	n.a.	10050480	472.06	-3.369	2.059	3.966	12.0	4.0	193.96	7.0	3.0	InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3-	VEGGRTFDFMUBPD-ARJAWSKDSA-N	Cc1cc(c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C\C(=O)O)c(c(c(C)c1O2)C(=O)O)O)O
NPC129827	Yuankanin	2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one	CHEMBL3121247	157000	578.16	-4.395	0.068	0.619	14.0	7.0	217.97	7.0	5.0	InChI=1S/C27H30O14/c1-36-13-6-17-20(14(29)8-16(39-17)11-2-4-12(28)5-3-11)18(7-13)40-27-25(35)23(33)22(32)19(41-27)10-38-26-24(34)21(31)15(30)9-37-26/h2-8,15,19,21-28,30-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1	ZKIXACXWZQFVAB-MUCJXJSVSA-N	COc1cc2c(c(=O)cc(c3ccc(cc3)O)o2)c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC129841	OPCASUWOGKPNAT-UHFFFAOYSA-N	n.a.	n.a.	n.a.	314.1	-5.72	4.897	5.044	3.0	0.0	39.44	6.0	2.0	InChI=1S/C18H18O3S/c1-14(2)12-18(19)21-13-17-10-9-16(22-17)8-4-3-6-15-7-5-11-20-15/h3,5-7,9-11,14H,12-13H2,1-2H3	OPCASUWOGKPNAT-UHFFFAOYSA-N	CC(C)CC(=O)OCc1ccc(C#CC=Cc2ccco2)s1
NPC129853	5,7-Dihydroxy-4'-Methoxyhomoisoflavanon	(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one	CHEMBL1079709	46883403	300.1	-3.974	3.063	3.114	5.0	2.0	75.99	3.0	3.0	InChI=1S/C17H16O5/c1-21-13-4-2-10(3-5-13)6-11-9-22-15-8-12(18)7-14(19)16(15)17(11)20/h2-5,7-8,11,18-19H,6,9H2,1H3/t11-/m1/s1	IERGURVELWCYAW-LLVKDONJSA-N	COc1ccc(cc1)C[C@@H]1COc2cc(cc(c2C1=O)O)O
NPC129854	AMSVTLCTZVZTHY-VQWZJKGVSA-N	n.a.	n.a.	n.a.	1088.58	-2.643	2.334	2.374	22.0	13.0	353.9	13.0	9.0	InChI=1S/C54H88O22/c1-22(2)24-11-16-54(49(68)76-48-42(66)38(62)35(59)28(73-48)21-69-45-43(67)39(63)44(27(20-56)72-45)75-46-40(64)36(60)33(57)23(3)70-46)18-17-52(7)25(32(24)54)9-10-30-51(6)14-13-31(50(4,5)29(51)12-15-53(30,52)8)74-47-41(65)37(61)34(58)26(19-55)71-47/h23-48,55-67H,1,9-21H2,2-8H3/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1	AMSVTLCTZVZTHY-VQWZJKGVSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]12)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC12987	4-[(Z)-2-(3-Methoxyphenyl)Ethenyl]Phenol	4-[(Z)-2-(3-methoxyphenyl)ethenyl]phenol	CHEMBL476677	5469252	226.1	-3.639	3.78	3.797	2.0	1.0	29.46	3.0	2.0	InChI=1S/C15H14O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11,16H,1H3/b6-5-	ZVJLZUWCAUTTBS-WAYWQWQTSA-N	COc1cccc(c1)/C=C\c1ccc(cc1)O
NPC129871	GAUCDSQPUFFYLA-RQWRQLHTSA-N	n.a.	n.a.	5318981	810.42	-4.569	4.14	4.026	13.0	3.0	154.1	10.0	9.0	InChI=1S/C46H58N4O9/c1-8-26-24-49-19-15-29-28-13-10-11-14-32(28)47-37(29)45(41(53)58-6,23-27(25-49)35(26)51)31-21-30-33(22-34(31)56-4)48(3)40-44(30)17-20-50-18-12-16-43(9-2,39(44)50)36(38(52)57-5)46(40,55)42(54)59-7/h10-14,16,21-22,26-27,35-36,39-40,47,51,55H,8-9,15,17-20,23-25H2,1-7H3/t26?,27?,35?,36-,39?,40?,43?,44?,45?,46-/m1/s1	GAUCDSQPUFFYLA-RQWRQLHTSA-N	CCC1CN2CCc3c4ccccc4[nH]c3C(CC(C2)C1O)(c1cc2c(cc1OC)N(C)C1C32CCN2CC=CC(CC)([C@@H](C(=O)OC)[C@@]1(C(=O)OC)O)C32)C(=O)OC
NPC129872	SAOJPWFHRMUCFN-MYPMTAMASA-N	n.a.	n.a.	11030948	204.19	-5.072	3.413	4.054	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m0/s1	SAOJPWFHRMUCFN-MYPMTAMASA-N	C[C@H]1CC[C@]2(C)C(=C[C@@]3(C)CCC[C@@]123)C
NPC12988	YQQUILZPDYJDQJ-BYEDDOOPSA-N	n.a.	n.a.	24094096	1376.59	-2.37	-0.121	-0.31	32.0	16.0	494.88	21.0	10.0	InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51+,52+,53+,54+,55-,56-/m0/s1	YQQUILZPDYJDQJ-BYEDDOOPSA-N	c1cc(ccc1[C@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc(cc3O[C@H]2c2ccc(cc2)O)O)[C@H]1[C@@H]1c2cc(cc3c2[C@@H](c2cc(cc(c2[C@@H]1c1ccc(cc1)O)O)O)[C@H](c1ccc(cc1)O)O3)O)O
NPC129889	(2S)-2-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)Acetic Acid	(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid	CHEMBL1603851	736172	198.05	-1.287	0.122	0.234	5.0	3.0	86.99	3.0	1.0	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1	CGQCWMIAEPEHNQ-QMMMGPOBSA-N	COc1cc(ccc1O)[C@@H](C(=O)O)O
NPC129909	Camptothecin	n.a.	CHEMBL65	24360	348.11	-4.418	1.502	2.061	6.0	1.0	81.42	1.0	5.0	InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1	VSJKWCGYPAHWDS-FQEVSTJZSA-N	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O
NPC129913	21-Hydroxypregna-4,6-Diene-3,12,20-Trione	(8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione	CHEMBL216149	16104852	342.18	-2.413	0.137	1.486	4.0	1.0	71.44	2.0	4.0	InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-17,22H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,20-,21-/m0/s1	BORCINXYCLOGNE-QPQISGKWSA-N	C[C@]12CCC(=O)C=C1C=C[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)C(=O)C[C@H]21
NPC129930	Gnf-Pf-349	9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one	CHEMBL601587	119458	542.14	-4.635	1.661	1.503	12.0	4.0	162.6	6.0	6.0	InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1	BJGIWVGXMRUMNA-WBYCZGBQSA-N	OC[C@H]1O[C@@H](Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O
NPC129938	JXHZYOVPJZOQIF-NQJPVCRJSA-N	n.a.	n.a.	6852268	264.14	-4.064	1.466	1.759	4.0	1.0	63.6	0.0	5.0	InChI=1S/C15H20O4/c1-8-4-5-14(18)12(3)7-19-15(11(17)9(12)2)10(16)6-13(8,14)15/h8-9,18H,4-7H2,1-3H3/t8-,9?,12-,13+,14?,15?/m1/s1	JXHZYOVPJZOQIF-NQJPVCRJSA-N	C[C@@H]1CCC2([C@]3(C)COC4(C(=O)C[C@]124)C(=O)C3C)O
NPC129939	FGKYKJLNDFLCPJ-UHFFFAOYSA-N	n.a.	n.a.	5315886	294.17	-3.027	2.816	3.02	3.0	1.0	41.99	5.0	3.0	InChI=1S/C19H22N2O/c1-2-15-13-14(9-11-20-15)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,20H,1,7-9,11,13H2	FGKYKJLNDFLCPJ-UHFFFAOYSA-N	C=CC1CC(CCC(=O)c2ccnc3ccccc23)CCN1
NPC129940	QEFNQQRVZDFDIJ-IMSYWVGJSA-N	n.a.	n.a.	10867427	204.14	-0.509	-0.474	-0.125	4.0	4.0	80.92	2.0	1.0	InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1	QEFNQQRVZDFDIJ-IMSYWVGJSA-N	C[C@@]1(CC[C@H](C[C@H]1O)[C@](C)(CO)O)O
NPC129946	PPJNNRNUEHDYSI-UHFFFAOYSA-N	n.a.	n.a.	606202	222.2	-3.676	3.879	3.775	1.0	0.0	17.07	4.0	1.0	InChI=1S/C15H26O/c1-5-15(6-2,13(4)16)12(3)14-10-8-7-9-11-14/h5-11H2,1-4H3	PPJNNRNUEHDYSI-UHFFFAOYSA-N	CCC(CC)(C(=C1CCCCC1)C)C(=O)C
NPC129948	IUWMJMIMXOEDKV-VNTMZGSJSA-N	n.a.	n.a.	71625127	390.13	-3.705	1.667	1.807	8.0	4.0	117.84	4.0	4.0	InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m0/s1	IUWMJMIMXOEDKV-VNTMZGSJSA-N	COc1cc(ccc1O)[C@H]1[C@@]2(CO[C@@H](c3ccc(c(c3)OC)O)[C@@]2(CO1)O)O
NPC129950	AYDZRQYYCPUVMQ-SCDURKMASA-N	n.a.	n.a.	n.a.	418.27	-4.251	3.056	4.11	5.0	2.0	83.83	5.0	4.0	InChI=1S/C25H38O5/c1-15(2)12-20(26)30-19-8-9-22(4)18(23(19,5)21(27)28)7-10-24-13-16(3)17(14-24)6-11-25(22,24)29/h13,15,17-19,29H,6-12,14H2,1-5H3,(H,27,28)/t17-,18+,19-,22-,23+,24-,25-/m1/s1	AYDZRQYYCPUVMQ-SCDURKMASA-N	CC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]34C=C(C)[C@H](CC[C@@]24O)C3)[C@]1(C)C(=O)O
NPC129958	KJZIXCGHDVCNHL-UHFFFAOYSA-N	n.a.	n.a.	n.a.	226.17	-6.288	4.838	6.264	0.0	0.0	0.0	6.0	0.0	InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,5,14-17H,4,6,8,10,12H2,1-2H3	KJZIXCGHDVCNHL-UHFFFAOYSA-N	CC=CC#CC#CC=CC=CCCCCCC
NPC129971	DQECWAUVGYBSJX-BTAQSSTFSA-N	n.a.	n.a.	n.a.	404.18	-2.43	1.377	1.406	7.0	1.0	99.13	6.0	2.0	InChI=1S/C22H28O7/c1-6-13(3)21(25)28-17-7-12(2)8-18(24)20-14(4)22(26)29-19(20)10-16(9-17)11-27-15(5)23/h6-7,10,17-20,24H,4,8-9,11H2,1-3,5H3/b12-7+,13-6-,16-10-/t17-,18-,19-,20-/m1/s1	DQECWAUVGYBSJX-BTAQSSTFSA-N	C/C=C(/C)\C(=O)O[C@@H]1/C=C(\C)/C[C@H]([C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C1)\COC(=O)C)O
NPC129973	HYJNEBSVZBZSSW-IBZMMASCSA-N	n.a.	n.a.	24865558	916.5	-3.826	0.44	1.817	18.0	9.0	265.14	10.0	8.0	InChI=1S/C46H76O18/c1-21-38(52)31(56-8)19-37(57-21)64-41-24(4)60-36(18-30(41)50)63-40-23(3)59-35(17-29(40)49)62-39-22(2)58-34(16-28(39)48)61-27-10-11-42(6)26(15-27)9-12-45(54)32(42)20-33(51)43(7)44(53,25(5)47)13-14-46(43,45)55/h9,21-25,27-41,47-55H,10-20H2,1-8H3/t21-,22-,23-,24-,25-,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44-,45+,46-/m1/s1	HYJNEBSVZBZSSW-IBZMMASCSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)([C@@H](C)O)O)O)O)C1)OC)O
NPC129976	Cyclohexanone	cyclohexanone	CHEMBL18850	7967	98.07	-0.199	0.429	0.828	1.0	0.0	17.07	0.0	1.0	InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2	JHIVVAPYMSGYDF-UHFFFAOYSA-N	C1CCC(=O)CC1
NPC129978	PTBIPWZVPOYGSK-NHSQHBDKSA-N	n.a.	n.a.	101280184	484.32	-4.888	3.557	4.16	5.0	2.0	83.83	0.0	6.0	InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,25-,26-,27-,28+,29+,30-/m0/s1	PTBIPWZVPOYGSK-NHSQHBDKSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@@]3(C)C[C@H]([C@]5(C)C[C@]43OC5=O)O)[C@@]2(C)CC[C@@H]1O
NPC129988	BDDLZZSRQWCCDP-PFOCBDCYSA-N	n.a.	n.a.	101939160	601.33	-4.165	2.365	2.643	10.0	2.0	116.15	10.0	7.0	InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)13-12-21(40-4)33-20-14-31(36)22(41-5)15-32(37,24(27(33)34)25(42-6)26(30)33)23(20)28(31)43-29(35)18-8-10-19(39-3)11-9-18/h8-11,20-28,36-37H,7,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32-,33+/m1/s1	BDDLZZSRQWCCDP-PFOCBDCYSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6OC(=O)c5ccc(cc5)OC)([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)O)OC)O)OC)COC
NPC129992	Kadcoccilactone G	n.a.	CHEMBL507675	24970760	530.29	-4.197	2.111	3.246	8.0	3.0	118.59	3.0	7.0	InChI=1S/C30H42O8/c1-16-12-18(36-24(16)33)23(32)17(2)30-11-9-27(15-35-30)20-7-6-19-25(3,4)37-21-13-22(31)38-29(19,21)14-28(20,34)10-8-26(27,30)5/h12,17-21,23,32,34H,6-11,13-15H2,1-5H3/t17-,18+,19+,20+,21-,23+,26+,27-,28+,29-,30+/m1/s1	JMGKGIXAJGLKMN-OPKJVIMPSA-N	O=C1C[C@@H]2[C@@]3(O1)C[C@@]1(O)CC[C@]4([C@]5([C@@H]1CC[C@H]3C(O2)(C)C)CC[C@]4(OC5)[C@@H]([C@@H]([C@@H]1C=C(C(=O)O1)C)O)C)C
NPC129997	NKCXUXCXXINIMN-LITNSJRUSA-N	n.a.	n.a.	13785311	606.19	-2.893	-0.006	-0.235	14.0	10.0	239.22	8.0	4.0	InChI=1S/C29H34O14/c30-12-20-22(34)24(36)26(38)28(42-20)40-18-8-6-14(10-16(18)32)4-2-1-3-5-15-7-9-19(17(33)11-15)41-29-27(39)25(37)23(35)21(13-31)43-29/h2,4,6-11,20-39H,1,12-13H2/b4-2+/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1	NKCXUXCXXINIMN-LITNSJRUSA-N	C(/C=C/c1ccc(c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C#Cc1ccc(c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC129999	QYYKWTUUCOTGNS-JLHYYAGUSA-N	n.a.	n.a.	5964600	332.16	-3.261	2.403	2.502	5.0	2.0	79.9	7.0	2.0	InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+	QYYKWTUUCOTGNS-JLHYYAGUSA-N	C/C(=C\COc1ccc2ccc(=O)oc2c1)/CCC(C(C)(C)O)O
NPC130011	2Alpha-Hydroxyfriedelan-3-One	(2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one	CHEMBL450831	21596125	442.38	-4.246	4.607	6.742	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1	DSEKYWAQQVUQTP-XEWMWGOFSA-N	O[C@@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
NPC130012	QUOGESRFPZDMMT-UHFFFAOYSA-O	n.a.	n.a.	3625	672.48	-4.559	3.873	5.575	10.0	6.0	173.98	31.0	1.0	InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1	QUOGESRFPZDMMT-UHFFFAOYSA-O	C(CCNC(=N)N)CC(C(=O)O)[NH3+]
NPC130015	3'-Methoxy-[2'',3'':7,8]-Furanoflavone	2-(3-methoxyphenyl)furo[2,3-h]chromen-4-one	CHEMBL3581062	636768	292.07	-6.481	3.081	4.428	4.0	0.0	52.58	2.0	4.0	InChI=1S/C18H12O4/c1-20-12-4-2-3-11(9-12)17-10-15(19)13-5-6-16-14(7-8-21-16)18(13)22-17/h2-10H,1H3	OHKLPDQPGIVELF-UHFFFAOYSA-N	COc1cccc(c1)c1cc(=O)c2c(o1)c1ccoc1cc2
NPC130017	SQIKBHVDPFIEBX-OTYXRUKQSA-N	n.a.	n.a.	117654813	218.13	-3.13	1.359	1.633	2.0	0.0	34.14	1.0	2.0	InChI=1S/C14H18O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7-9H,4-6H2,1-3H3/t9-,14+/m1/s1	SQIKBHVDPFIEBX-OTYXRUKQSA-N	C[C@@H]1CC(=O)C=C2CCC(=C[C@@]12C)C(=O)C
NPC130022	HDLNHPZHTNFCNP-JJEFWQELSA-N	n.a.	n.a.	10701737	1588.69	-2.944	0.654	1.016	36.0	17.0	542.8	24.0	12.0	InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1	HDLNHPZHTNFCNP-JJEFWQELSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O)OC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
NPC130028	KGPNGYABEKLGJP-XTZMCNFWSA-N	n.a.	n.a.	91895404	486.26	-4.063	3.276	5.735	7.0	3.0	128.97	10.0	3.0	InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19-,22-,23-,28-/m1/s1	KGPNGYABEKLGJP-XTZMCNFWSA-N	CC(C)C[C@H](c1c(c(C=O)c(c(C=O)c1O)O)O)[C@@]1(C)CCC(=O)[C@@H]1[C@H]1[C@@H](CCC(=O)C)C1(C)C
NPC130048	XDMRDCGPHBCDLB-DOETWJALSA-N	n.a.	n.a.	n.a.	372.18	-1.571	0.714	0.847	8.0	3.0	122.52	10.0	1.0	InChI=1S/C18H28O8/c1-9(2)12(6-13(20)10(3)4)7-25-18-17(23)16(22)15(21)14(26-18)8-24-11(5)19/h12,14-18,21-23H,1,3,6-8H2,2,4-5H3/t12-,14+,15+,16-,17+,18+/m0/s1	XDMRDCGPHBCDLB-DOETWJALSA-N	C=C(C)[C@@H](CC(=O)C(=C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O
NPC13005	Lespecyrtin E6	(6aR,11aR)-2-(3-hydroxy-3-methylbutyl)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	CHEMBL560646	25208757	410.21	-3.401	3.66	5.773	5.0	3.0	79.15	5.0	4.0	InChI=1S/C25H30O5/c1-14(2)5-6-17-20(26)8-7-16-19-13-29-22-12-21(27)15(9-10-25(3,4)28)11-18(22)24(19)30-23(16)17/h5,7-8,11-12,19,24,26-28H,6,9-10,13H2,1-4H3/t19-,24-/m0/s1	VTLAWTXYJBLWSZ-CYFREDJKSA-N	CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1cc(CCC(O)(C)C)c(c2)O)C
NPC130051	QOPYYRPCXHTOQZ-HJWRWDBZSA-N	n.a.	n.a.	5364953	156.15	-2.956	2.819	2.91	1.0	1.0	20.23	7.0	0.0	InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8-	QOPYYRPCXHTOQZ-HJWRWDBZSA-N	CCCCCCC/C=C\CO
NPC130057	AWVBLGIHLGQXOY-LLVKDONJSA-N	n.a.	n.a.	n.a.	346.11	-3.689	2.434	2.43	7.0	2.0	94.45	4.0	3.0	InChI=1S/C18H18O7/c1-22-13-5-4-10(17(23-2)18(13)24-3)11-8-25-14-7-9(19)6-12(20)15(14)16(11)21/h4-7,11,19-20H,8H2,1-3H3/t11-/m1/s1	AWVBLGIHLGQXOY-LLVKDONJSA-N	COc1ccc([C@H]2COc3cc(cc(c3C2=O)O)O)c(c1OC)OC
NPC130059	UDOJTOJMVPPABO-AXXJFKBOSA-N	n.a.	n.a.	15894672	658.37	-4.406	2.508	3.408	10.0	3.0	152.12	8.0	7.0	InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26-,27+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1	UDOJTOJMVPPABO-AXXJFKBOSA-N	C[C@H](CC(=O)[C@H]1C(C)(C)O1)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35C[C@H]([C@]12C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O
NPC13006	OKFIHTSZDXUGQB-PGPNUJALSA-N	n.a.	n.a.	11301378	311.14	-1.679	4.791	-0.347	7.0	4.0	123.93	7.0	1.0	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h5,10-11,13,16H,1,3-4,6-7H2,2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b9-5+/t10-,11+,13-/m0/s1	OKFIHTSZDXUGQB-PGPNUJALSA-N	C=C(CC/C=C(\C)/C(=O)[O-])[C@H]1CN[C@@H]([C@H]1CC(=O)[O-])C(=O)O
NPC13007	Sesalin	8,8-dimethylpyrano[2,3-f]chromen-2-one	CHEMBL71358	68229	228.08	-4.053	3.198	3.08	3.0	0.0	39.44	0.0	3.0	InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	CC1(C)C=Cc2c(O1)ccc1c2oc(=O)cc1
NPC130085	MUWJNPOMZLQMND-WFBDQOJQSA-N	n.a.	n.a.	n.a.	303.11	-1.087	-1.735	-2.135	10.0	8.0	177.86	1.0	3.0	InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/t3-,4+,5-,6+,7-,10-,11-/m1/s1	MUWJNPOMZLQMND-WFBDQOJQSA-N	C1[C@@H]2[C@H](NC(=N)N[C@]32[C@H]([C@@H]([C@@]1(CO)O)OC(=O)[C@H]3O)O)O
NPC130086	GGQABIPBZKETPQ-SGIHWFKDSA-N	n.a.	n.a.	n.a.	344.04	-0.934	-0.468	-0.884	11.0	6.0	191.05	5.0	2.0	InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10-7(17)9(23-13(10)22)8(18)11(19)20/h1-2,7-10,14-18H,(H,19,20)/p-1/t7-,8+,9+,10+/m0/s1	GGQABIPBZKETPQ-SGIHWFKDSA-N	c1c(cc(c(c1[O-])O)O)C(=O)O[C@@H]1[C@H]([C@H]([C@H](C(=O)O)O)OC1=O)O
NPC130088	DTJLMFONYDSQIM-UHFFFAOYSA-N	n.a.	n.a.	91692812	228.21	-5.03	4.949	5.143	2.0	0.0	26.3	10.0	0.0	InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3	DTJLMFONYDSQIM-UHFFFAOYSA-N	CC(C)CCCCCCC(=O)OCC(C)C
NPC13011	Undeca-2Z-Ene-8,10-Diynoic Acid Isobutylamide	(Z)-N-(2-methylpropyl)undec-2-en-8,10-diynamide	CHEMBL463547	14259835	231.16	-3.059	2.946	3.299	2.0	1.0	29.1	8.0	0.0	InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11-	YKYOIMJLSMZUBA-QXMHVHEDSA-N	CC(CN=C(/C=C\CCCCC#CC#C)O)C
NPC130130	IKCOFAWXKCJEEL-QSEAXJEQSA-N	n.a.	n.a.	24864269	472.26	-4.005	5.634	8.299	4.0	1.0	55.76	6.0	4.0	InChI=1S/C31H36O4/c1-19(2)12-14-22-20(3)13-15-23(21-10-8-7-9-11-21)27(22)29(33)28-25(32)18-26(34-6)24-16-17-31(4,5)35-30(24)28/h7-13,16-18,22-23,27,32H,14-15H2,1-6H3/t22-,23+,27-/m1/s1	IKCOFAWXKCJEEL-QSEAXJEQSA-N	CC(=CC[C@@H]1C(=CC[C@@H](c2ccccc2)[C@@H]1C(=O)c1c(cc(c2C=CC(C)(C)Oc12)OC)O)C)C
NPC130132	OWZCKIOXGYFDRM-UHFFFAOYSA-N	n.a.	n.a.	10810695	426.17	-2.699	3.152	5.451	7.0	3.0	109.36	3.0	4.0	InChI=1S/C23H25NO5/c1-11(2)8-9-13-19-17(20(26)12-6-5-7-15(25)18(12)24-19)21(27)14-10-16(23(3,4)28)29-22(13)14/h5-8,16,25,27-28H,9-10H2,1-4H3,(H,24,26)	OWZCKIOXGYFDRM-UHFFFAOYSA-N	CC(=CCc1c2c(c(=O)c3cccc(c3[nH]2)O)c(c2CC(C(C)(C)O)Oc12)O)C
NPC13014	KVTCHSWVSFQOTP-BTUOOTBZSA-N	n.a.	n.a.	10648212	474.37	-4.406	4.103	4.463	4.0	3.0	77.76	13.0	1.0	InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25+/t27-,28?,29+,30+/m1/s1	KVTCHSWVSFQOTP-BTUOOTBZSA-N	CC(=CCC/C(=C/CC(/C(=C/CC[C@@]1(C)[C@H](CCCO)/C(=C(\C)/C=O)/CC[C@]1(C)O)/C)O)/C)C
NPC130173	VVBNPPRBOSVRPD-KDDZNPEYSA-N	n.a.	n.a.	101690807	486.33	-4.271	3.667	3.871	5.0	3.0	86.99	0.0	7.0	InChI=1S/C30H46O5/c1-24(2)18-8-11-26(4)19(25(18,3)10-9-20(24)32)16-17(31)21-22-29(7,34)28(6)13-15-30(22,23(33)35-28)14-12-27(21,26)5/h17-20,31-32,34H,8-16H2,1-7H3/t17-,18+,19-,20+,25+,26-,27-,28+,29+,30-/m1/s1	VVBNPPRBOSVRPD-KDDZNPEYSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@H](C4=C5[C@@](C)([C@]6(C)CC[C@@]5(CC[C@@]34C)C(=O)O6)O)O)[C@@]2(C)CC[C@@H]1O
NPC130178	TUKVWIYSWDDKKX-JFVPGOINSA-N	n.a.	n.a.	10459979	542.18	-4.381	0.969	1.429	11.0	2.0	162.73	5.0	6.0	InChI=1S/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16-,18-,19-,20-,21-,22+,26+,27-,28+/m1/s1	TUKVWIYSWDDKKX-JFVPGOINSA-N	CC1=C(C(=O)C[C@@]2(C)[C@@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]4[C@H](C(=O)O1)OC(=O)c1ccccc1)([C@H]([C@@H]([C@H]23)O)O)C(=O)OC)O
NPC130182	DHFGSUNKOXDUNF-BXVOGLBVSA-N	n.a.	n.a.	24883709	359.25	-4.269	1.964	1.667	4.0	3.0	63.93	1.0	7.0	InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15?,16-,17+,18+,19+,20?,21?,22?/m0/s1	DHFGSUNKOXDUNF-BXVOGLBVSA-N	CCN1CC2(C)CCC(C34[C@H]2C[C@H]([C@@H]14)C12CC[C@@H](C(=C)[C@H]2O)[C@@H]([C@@H]31)O)O
NPC130193	(1E,4Z,6E)-5-Hydroxy-1,7-Bis(4-Hydroxyphenyl)Hepta-1,4,6-Trien-3-One	(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one	CHEMBL131770	5324473	308.1	-3.427	2.917	2.847	4.0	2.0	74.6	6.0	2.0	InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13-	YXAKCQIIROBKOP-HSSGTREWSA-N	O/C(=C\C(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O
NPC130198	LBISDCPXNBKNSN-SWTKMSQOSA-N	n.a.	n.a.	21581110	263.19	-2.565	1.48	1.748	3.0	1.0	40.54	0.0	4.0	InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-13,15,19H,2-9H2,1H3/t10-,11-,12+,13+,15+,16+/m0/s1	LBISDCPXNBKNSN-SWTKMSQOSA-N	C[C@H]1C[C@@]23[C@@H]4CCCN3CCC[C@@H]2C(=O)C[C@@H]4[C@@H]1O
NPC130199	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	n.a.	n.a.	6748	159.07	-1.911	1.284	1.12	2.0	0.0	22.0	0.0	2.0	InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	Cn1ccc(=O)c2ccccc12
NPC130206	Lupulone F	1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylpropan-1-one	CHEMBL509584	11414391	264.14	-2.855	2.354	3.115	4.0	2.0	66.76	3.0	2.0	InChI=1S/C15H20O4/c1-8(2)13(17)12-10(16)6-5-9-7-11(15(3,4)18)19-14(9)12/h5-6,8,11,16,18H,7H2,1-4H3	SARQIFQXVJEXIY-UHFFFAOYSA-N	CC(C(=O)c1c(O)ccc2c1OC(C2)C(O)(C)C)C
NPC130209	[(4R)-4-Prop-1-En-2-Ylcyclohexen-1-Yl]Methanol	[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol	CHEMBL1593539	11788398	152.12	-1.619	2.261	2.408	1.0	1.0	20.23	2.0	1.0	InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1	NDTYTMIUWGWIMO-JTQLQIEISA-N	OCC1=CC[C@@H](CC1)C(=C)C
NPC130210	JJZRURWGJILXRH-XTWCZFFVSA-N	n.a.	n.a.	10512475	206.13	-2.353	1.246	1.496	2.0	0.0	34.14	1.0	2.0	InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3/t8-,11-,13-/m1/s1	JJZRURWGJILXRH-XTWCZFFVSA-N	C[C@@H]1C(=O)CC[C@@H]2CC(=C[C@]12C)C(=O)C
NPC130212	ONTAOGAXMOTXQW-BBIVZNJYSA-N	n.a.	n.a.	11073946	177.06	-1.724	-0.807	-2.873	6.0	5.0	120.85	4.0	0.0	InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1	ONTAOGAXMOTXQW-BBIVZNJYSA-N	C[C@@](C[C@@H](C(=O)O)N)(C(=O)O)O
NPC130215	DRNUHBXXLRKSBG-UIMYRPBRSA-N	n.a.	n.a.	n.a.	384.23	-4.725	4.158	4.228	4.0	2.0	66.76	5.0	3.0	InChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)20(14-18)24(4,15-19(25)22(23)27)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,14,16,19-20,22,25,27H,12-13,15H2,1-4H3/b11-10+/t19-,20+,22+,23+,24-/m0/s1	DRNUHBXXLRKSBG-UIMYRPBRSA-N	CC(C)C1=C[C@@H]2[C@@](C)(CC1)[C@@H]([C@H](C[C@]2(C)OC(=O)/C=C/c1ccccc1)O)O
NPC130230	Scutellarein	5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL55415	5281697	286.05	-3.518	1.761	2.841	6.0	4.0	111.13	1.0	3.0	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H	JVXZRQGOGOXCEC-UHFFFAOYSA-N	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O
NPC130235	HHSKNLJWHGXWPK-BFMVXSJESA-N	n.a.	n.a.	92735	390.13	-3.063	1.4	1.522	8.0	4.0	125.68	7.0	3.0	InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1	HHSKNLJWHGXWPK-BFMVXSJESA-N	c1ccc(cc1)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2ccccc2CO)O1)O)O)O
NPC130245	MNFMEFPMUGWNCI-UHFFFAOYSA-N	n.a.	n.a.	25141336	290.15	-3.896	3.259	3.346	4.0	1.0	55.76	3.0	3.0	InChI=1S/C17H22O4/c1-11(18)21-13-4-7-17(8-5-13)6-3-12-9-14(20-2)10-15(19)16(12)17/h9-10,13,19H,3-8H2,1-2H3	MNFMEFPMUGWNCI-UHFFFAOYSA-N	CC(=O)OC1CCC2(CCc3cc(cc(c23)O)OC)CC1
NPC130249	YHPOLTFUARNADB-SFDCQRBFSA-N	n.a.	n.a.	101306823	220.18	-4.103	3.485	3.632	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1	YHPOLTFUARNADB-SFDCQRBFSA-N	C=C(C)[C@@H]1CC[C@H]2C(=O)CC[C@H](C)[C@@]2(C)C1
NPC130254	AHNGXHRYFGQWSL-URLJDCLXSA-N	n.a.	n.a.	91747826	238.19	-2.647	2.301	3.19	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13?,14+,15+/m1/s1	AHNGXHRYFGQWSL-URLJDCLXSA-N	CC(C)[C@H]1CC[C@@](C)(C2CCC(=C)C[C@]12O)O
NPC130256	NRXALCWIVBLUAS-HQGXMBNISA-N	n.a.	n.a.	n.a.	390.2	-4.202	2.829	3.199	6.0	1.0	85.97	5.0	4.0	InChI=1S/C22H30O6/c1-14-11-17(28-15(2)23)18-20(3)7-4-8-21(18,13-27-19(20)24)22(14,25)9-5-16-6-10-26-12-16/h6,10,12,14,17-18,25H,4-5,7-9,11,13H2,1-3H3/t14-,17-,18+,20+,21-,22-/m1/s1	NRXALCWIVBLUAS-HQGXMBNISA-N	C[C@@H]1C[C@H]([C@H]2[C@]3(C)CCC[C@]2(COC3=O)[C@]1(CCc1ccoc1)O)OC(=O)C
NPC130278	3Beta,6Beta,23-Trihydroxyolean-12-En-28-Oic Acid	(4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL1910839	57397367	488.35	-3.793	3.6	4.144	5.0	4.0	97.99	2.0	5.0	InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-21-26(3)10-9-22(33)27(4,17-31)23(26)20(32)16-29(21,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26+,27+,28+,29+,30-/m0/s1	XRRLUGUSXUFEDF-NJMQRACMSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5[C@@H](C[C@@]34C)O)O)[C@@H]2C1)C(=O)O
NPC130283	PPOVKVBQFPRPNH-LNGDSTGCSA-N	n.a.	n.a.	n.a.	388.15	-4.465	3.161	3.275	7.0	1.0	83.45	4.0	4.0	InChI=1S/C21H24O7/c1-5-6-13-16-11(2)17(12-7-8-14-15(9-12)27-10-26-14)21(25-4,19(16)22)28-20(23)18(13)24-3/h5,7-9,11,16-17,19,22H,1,6,10H2,2-4H3/t11-,16-,17-,19+,21-/m1/s1	PPOVKVBQFPRPNH-LNGDSTGCSA-N	C=CCC1=C(C(=O)O[C@@]2([C@H]([C@H](C)[C@H]1[C@@H]2O)c1ccc2c(c1)OCO2)OC)OC
NPC130286	VYUQPLFRNDQDHW-YKSZOPSQSA-N	n.a.	n.a.	5318830	237.14	-1.184	1.19	1.115	4.0	1.0	49.77	4.0	2.0	InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m1/s1	VYUQPLFRNDQDHW-YKSZOPSQSA-N	C/C=C(\C)/C(=O)OCC1=CCN2CC[C@H](C12)O
NPC130288	VGWJUWSHYRJZKH-BWZBUEFSSA-N	n.a.	n.a.	442420	154.1	-2.01	3.026	2.617	2.0	0.0	26.3	0.0	2.0	InChI=1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1	VGWJUWSHYRJZKH-BWZBUEFSSA-N	C[C@@H]1CC[C@@H]2CC(=O)OC[C@H]12
NPC130290	RXJRCRXMTRIYTO-WUOIPGKASA-N	n.a.	n.a.	11061244	638.4	-3.731	2.193	2.378	10.0	7.0	169.3	4.0	7.0	InChI=1S/C35H58O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-28,36-42H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22?,23+,24-,25-,26-,27+,28+,31+,32-,33-,34-,35+/m1/s1	RXJRCRXMTRIYTO-WUOIPGKASA-N	CC1(C)[C@@H]2CC[C@H]3[C@]4(C)[C@H]([C@@H]([C@H]([C@]5(C)CCC(C(C)(C)O)O5)[C@@]4(C)[C@H](C[C@@]43C[C@]24CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
NPC130298	SJICFWRZYCWFOK-WSKFYRRCSA-N	n.a.	n.a.	n.a.	192.15	-3.558	2.808	3.442	1.0	1.0	20.23	2.0	1.0	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+/t11-/m1/s1	SJICFWRZYCWFOK-WSKFYRRCSA-N	CC1=C(/C=C/[C@@H](C)O)C(C)(C)CC=C1
NPC130302	ZDFHFNJMFWEISA-IDCOXZCYSA-N	n.a.	CHEMBL3093768	72947453	362.17	-4.71	1.885	1.993	6.0	2.0	88.52	0.0	6.0	InChI=1S/C20H26O6/c1-8-9-6-19(15(8)21)13(12-11(9)26-12)20-7-24-16(22)14(20)18(2,3)5-4-10(20)25-17(19)23/h9-16,21-22H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-,14-,15-,16-,19+,20+/m1/s1	ZDFHFNJMFWEISA-IDCOXZCYSA-N	O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@]12[C@H]3[C@@H]3O[C@@H]3[C@H](C1)C(=C)[C@H]2O
NPC130308	YLUSVJDFTAATNS-KRNYIBEKSA-N	n.a.	n.a.	n.a.	600.42	-5.124	3.383	5.258	4.0	2.0	58.92	8.0	4.0	InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33+,34+,39-,40+/m0/s1	YLUSVJDFTAATNS-KRNYIBEKSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@H]1C=C2C(C)(C)C[C@@H](C[C@@]2(C)O1)O)/C=C/C=C(\C)/[C@H]1C=C2C(C)(C)C[C@@H](C[C@]2(C)O1)O
NPC130314	VPQWOQSQAVBHEV-MORHTPAJSA-N	n.a.	n.a.	91895349	434.12	-3.16	-0.068	0.808	10.0	7.0	177.14	3.0	4.0	InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21+/m0/s1	VPQWOQSQAVBHEV-MORHTPAJSA-N	c1cc(ccc1[C@@H]1CC(=O)c2c(cc(c(c2O1)[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC130315	LPTRNLNOHUVQMS-GOEBONIOSA-N	n.a.	n.a.	n.a.	288.1	-2.908	2.54	2.372	5.0	4.0	90.15	1.0	3.0	InChI=1S/C16H16O5/c1-8-4-10(17)6-15-11(8)7-14(20)16(21-15)9-2-3-12(18)13(19)5-9/h2-6,14,16-20H,7H2,1H3/t14-,16+/m0/s1	LPTRNLNOHUVQMS-GOEBONIOSA-N	Cc1cc(cc2c1C[C@@H]([C@@H](c1ccc(c(c1)O)O)O2)O)O
NPC130319	VBLBKKUAYMFOAG-YGJAXBLXSA-N	n.a.	n.a.	n.a.	299.21	-1.901	1.919	2.049	5.0	2.0	70.0	7.0	2.0	InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3/t11-,12-,13-,14-,16-/m0/s1	VBLBKKUAYMFOAG-YGJAXBLXSA-N	CC[C@H](C)[C@]([C@H](C)O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)O
NPC130326	OQVZJGGNKYGQLT-KABOQKQYSA-N	n.a.	n.a.	11141672	318.1	-0.203	-1.201	-1.125	9.0	4.0	138.82	5.0	2.0	InChI=1S/C13H18O9/c1-19-6-2-7(21-9(15)3-6)5-20-13-12(18)11(17)10(16)8(4-14)22-13/h2-3,8,10-14,16-18H,4-5H2,1H3/t8-,10-,11+,12-,13-/m1/s1	OQVZJGGNKYGQLT-KABOQKQYSA-N	COc1cc(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)oc(=O)c1
NPC130328	NSMRKFBAPAOVQL-FLIBITNWSA-N	n.a.	n.a.	5362885	204.19	-5.609	4.501	4.894	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h8,13-14H,2,5-7,9-10H2,1,3-4H3/b11-8-	NSMRKFBAPAOVQL-FLIBITNWSA-N	C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1
NPC130329	JLJLRLWOEMWYQK-SNTJWBGVSA-M	n.a.	n.a.	25202506	348.16	-3.167	-0.215	0.523	6.0	3.0	104.06	1.0	5.0	InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1	JLJLRLWOEMWYQK-SNTJWBGVSA-M	C=C1C[C@]23C[C@]1(CC[C@H]2[C@]12CC[C@@H]([C@@](C)([C@H]1[C@@H]3C(=O)[O-])C(=O)O2)O)O
NPC13033	AEMFNILZOJDQLW-PAZXDIGFSA-N	n.a.	n.a.	n.a.	286.19	-3.431	2.817	2.88	2.0	0.0	34.14	0.0	4.0	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15-,16-,18-,19-/m0/s1	AEMFNILZOJDQLW-PAZXDIGFSA-N	C[C@]12CCC(=O)C=C1CCC1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21
NPC130334	ZFJHEGLUSLQBNU-MCIONIFRSA-N	n.a.	n.a.	101064500	228.12	-3.61	2.233	2.871	2.0	1.0	37.3	0.0	3.0	InChI=1S/C15H16O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-6,12-14,16H,7-8H2,1H3/t12-,13-,14+/m1/s1	ZFJHEGLUSLQBNU-MCIONIFRSA-N	CC1=CC[C@@H]2[C@@H](C1)C(=O)c1ccccc1[C@@H]2O
NPC130341	JDFIINWLCIARDQ-UHFFFAOYSA-N	n.a.	n.a.	46850030	237.08	-4.227	2.989	3.557	3.0	1.0	42.23	2.0	3.0	InChI=1S/C15H11NO2/c17-14-10-16(13-9-5-4-8-12(13)14)15(18)11-6-2-1-3-7-11/h1-10,17H	JDFIINWLCIARDQ-UHFFFAOYSA-N	c1ccc(cc1)C(=O)n1cc(c2ccccc12)O
NPC130342	GVEZRDBRYNJUDQ-QSUZLTIMSA-N	n.a.	n.a.	5318059	476.1	-4.113	0.597	1.23	12.0	6.0	196.35	5.0	4.0	InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/p-1/t16-,17-,18+,20-,22+/m0/s1	GVEZRDBRYNJUDQ-QSUZLTIMSA-N	COc1c(cc2c(c(=O)cc(c3ccc(cc3)[O-])o2)c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
NPC130348	HGJXAVROWQLCTP-VMXBZOPGSA-N	n.a.	n.a.	72285	954.1	-4.076	0.447	1.014	27.0	14.0	454.16	5.0	8.0	InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31?,33-,34+,41-/m0/s1	HGJXAVROWQLCTP-VMXBZOPGSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H]3C([C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)[C@@H](CC(=O)O)[C@H]1c3c(cc(c(c3OC(=O)[C@H]1O)O)O)C(=O)O2
NPC130359	Montacin	(2S)-2-methyl-4-[(2R,7S,18S)-2,7,18-trihydroxy-18-[(2S,5S)-5-[(1S)-1-hydroxyoctyl]oxolan-2-yl]-5-oxooctadecyl]-2H-furan-5-one	CHEMBL500276	11238862	610.44	-5.037	4.541	6.482	8.0	5.0	140.59	26.0	2.0	InChI=1S/C35H62O8/c1-3-4-5-10-14-17-31(39)33-21-22-34(43-33)32(40)18-15-12-9-7-6-8-11-13-16-28(36)25-30(38)20-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-29,31-34,36-37,39-40H,3-22,24-25H2,1-2H3/t26-,28-,29+,31-,32-,33-,34-/m0/s1	LLIPLAYBUOQFER-RMJQFDBYSA-N	CCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@@H](CC(=O)CC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
NPC130382	CLADHKARXZAKJF-RXXFRQGSSA-N	n.a.	n.a.	n.a.	822.44	-3.964	2.746	3.516	15.0	5.0	209.13	9.0	8.0	InChI=1S/C43H66O15/c1-19-10-13-43(52-17-19)20(2)32-29(58-43)16-28-26-9-8-24-14-25(46)15-31(42(24,7)27(26)11-12-41(28,32)6)56-40-38(57-39-35(49)34(48)33(47)21(3)53-39)36(50)37(54-23(5)45)30(55-40)18-51-22(4)44/h8,19-21,25-40,46-50H,9-18H2,1-7H3/t19-,20+,21+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42+,43-/m1/s1	CLADHKARXZAKJF-RXXFRQGSSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O3)OC(=O)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O2)OC1
NPC130385	WURBSTOWFYGBJO-RNIZRWKISA-N	n.a.	n.a.	5320573	538.24	-3.534	0.914	0.732	11.0	4.0	169.05	4.0	5.0	InChI=1S/C27H38O11/c1-10-6-14(36-25-20(32)19(31)18(30)15(9-28)37-25)24(34)27(4)12(10)7-16-26(3)13(8-17(29)38-16)11(2)22(35-5)21(33)23(26)27/h10,12-16,18-20,23,25,28,30-32H,6-9H2,1-5H3/t10?,12?,13-,14?,15+,16+,18?,19-,20?,23?,25+,26+,27-/m0/s1	WURBSTOWFYGBJO-RNIZRWKISA-N	CC1CC(C(=O)[C@@]2(C)C1C[C@@H]1[C@@]3(C)[C@@H](CC(=O)O1)C(=C(C(=O)C23)OC)C)O[C@H]1C([C@H](C([C@@H](CO)O1)O)O)O
NPC130391	WOLWLEQYUFDNTA-GFCCVEGCSA-N	n.a.	n.a.	12304036	367.14	-5.191	2.743	3.644	6.0	0.0	57.23	0.0	5.0	InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1	WOLWLEQYUFDNTA-GFCCVEGCSA-N	C[C@@H]1c2ccc3c(c2CN(C)CCc2cc4c(cc2C1=O)OCO4)OCO3
NPC130395	JMQNCNOQIYLMHF-KSSXZEKWSA-N	n.a.	n.a.	11568667	452.29	-4.319	4.063	5.064	4.0	3.0	77.76	1.0	5.0	InChI=1S/C29H40O4/c1-16-7-8-18-11-13-27(4)19(23(18)17(16)2)9-10-21-26(3)15-20(30)24(31)29(6,25(32)33)22(26)12-14-28(21,27)5/h7-9,20-22,24,30-31H,10-15H2,1-6H3,(H,32,33)/p-1/t20-,21-,22-,24+,26-,27-,28-,29+/m1/s1	JMQNCNOQIYLMHF-KSSXZEKWSA-N	Cc1ccc2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@](C)([C@@H]5CC[C@@]34C)C(=O)[O-])O)O)c2c1C
NPC130396	LFVIFYAUZBCUOY-IQIBNGDESA-N	n.a.	n.a.	n.a.	316.17	-3.114	2.322	4.417	4.0	2.0	66.76	4.0	2.0	InChI=1S/C19H24O4/c1-12(2)5-7-14-9-13(6-8-17(21)22)10-15-11-16(20)19(3,4)23-18(14)15/h5-6,8-10,16,20H,7,11H2,1-4H3,(H,21,22)/b8-6+/t16-/m1/s1	LFVIFYAUZBCUOY-IQIBNGDESA-N	CC(=CCc1cc(/C=C/C(=O)O)cc2C[C@H](C(C)(C)Oc12)O)C
NPC130398	Methyl Benzoate	methyl benzoate	CHEMBL16435	7150	136.05	-2.236	2.372	2.215	2.0	0.0	26.3	2.0	1.0	InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3	QPJVMBTYPHYUOC-UHFFFAOYSA-N	COC(=O)c1ccccc1
NPC13040	WIONCQLWGYLTME-UHFFFAOYSA-N	n.a.	n.a.	5320336	258.16	-5.375	3.487	4.853	2.0	0.0	29.6	8.0	1.0	InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3	WIONCQLWGYLTME-UHFFFAOYSA-N	CCCCCCCC1C(CC#CC#CC(=O)C=C)O1
NPC130401	AJZOQSMJILGSCH-OUKQBFOZSA-N	n.a.	n.a.	14729084	540.11	-5.139	2.873	5.353	10.0	5.0	166.89	4.0	6.0	InChI=1S/C15H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3,12-13H,1,14H2,2H3/b13-12+	AJZOQSMJILGSCH-OUKQBFOZSA-N	C=CC#CC#CC#CC#C/C=C/COC(=O)C
NPC130413	LVDCSJMXTGYRIV-VSAOQPHOSA-N	n.a.	n.a.	n.a.	484.36	-4.519	4.04	5.044	4.0	3.0	77.76	2.0	5.0	InChI=1S/C31H48O4/c1-26(2)21-10-13-31(7)22(29(21,5)12-11-23(26)32)9-8-19-20-16-28(4,18-25(34)35)24(33)17-27(20,3)14-15-30(19,31)6/h8-9,21-24,32-33H,10-18H2,1-7H3,(H,34,35)/t21-,22+,23-,24+,27-,28+,29-,30+,31+/m0/s1	LVDCSJMXTGYRIV-VSAOQPHOSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C=CC4=C5C[C@](C)(CC(=O)O)[C@@H](C[C@]5(C)CC[C@@]34C)O)[C@@]2(C)CC[C@@H]1O
NPC130439	NUIFDRMJKLJEJE-OAHLLOKOSA-N	n.a.	n.a.	6428385	366.28	-3.998	3.764	4.345	4.0	1.0	55.76	8.0	2.0	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h9-10H,5-8H2,1-4H3/t15-/m1/s1	NUIFDRMJKLJEJE-OAHLLOKOSA-N	CC(C)C1=CC2=C(C)C(=O)CC[C@@]2(C)CC1
NPC130444	DBCAVZSSFGIHQZ-IBNFAKHRSA-N	n.a.	n.a.	11877466	424.37	-6.259	5.211	6.693	1.0	0.0	17.07	0.0	5.0	InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22-,23-,27+,28+,29+,30-/m1/s1	DBCAVZSSFGIHQZ-IBNFAKHRSA-N	CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
NPC130449	Syringaresinol-Beta-D Glucoside	(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1077080	443024	580.22	-3.633	1.367	0.747	13.0	5.0	174.99	9.0	5.0	InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1	WEKCEGQSIIQPAQ-IRBNZIFYSA-N	COc1cc(cc(c1O)OC)[C@@H]1[C@H]2CO[C@H](c3cc(c(c(c3)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)OC)[C@H]2CO1
NPC130457	HVPOSSMBPDMQAY-UHFFFAOYSA-N	n.a.	n.a.	5379286	346.07	-3.656	1.832	2.656	8.0	4.0	129.59	3.0	3.0	InChI=1S/C17H14O8/c1-23-13-4-7(3-9(19)15(13)21)11-5-8(18)14-12(25-11)6-10(20)17(24-2)16(14)22/h3-6,19-22H,1-2H3	HVPOSSMBPDMQAY-UHFFFAOYSA-N	COc1cc(cc(c1O)O)c1cc(=O)c2c(cc(c(c2O)OC)O)o1
NPC130459	FLGAFUAMEXILLB-KDGRZGFDSA-N	n.a.	CHEMBL511801	44560009	302.22	-3.991	4.049	4.9	2.0	1.0	37.3	1.0	6.0	InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13+,14-,15-,17+,18-,19+,20-/m0/s1	FLGAFUAMEXILLB-KDGRZGFDSA-N	OC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H]2[C@@H](C1)[C@@]2(C3)C)C
NPC130471	MHZVWXOKIRZLCJ-XZQMCIKJSA-N	n.a.	n.a.	23748522	252.14	-2.782	2.074	2.349	4.0	4.0	80.92	6.0	1.0	InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1	MHZVWXOKIRZLCJ-XZQMCIKJSA-N	CCC/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O
NPC130489	(2S,3S)-Pterosin C 3-O-Beta-(4'-P-Coumaroyl)-Glucopyranoside	[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-1-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL401732	24800714	542.22	-3.457	1.833	2.588	10.0	5.0	162.98	9.0	4.0	InChI=1S/C29H34O10/c1-14-12-20-23(15(2)19(14)10-11-30)24(34)16(3)27(20)39-29-26(36)25(35)28(21(13-31)37-29)38-22(33)9-6-17-4-7-18(32)8-5-17/h4-9,12,16,21,25-32,35-36H,10-11,13H2,1-3H3/b9-6+/t16-,21-,25-,26-,27+,28-,29+/m1/s1	XHAHKCFIMDRADG-XAPQBWADSA-N	Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C=C/c1ccc(cc1)O)O)O
NPC130511	PXLVZESUZUOWAJ-SLMDOUBJSA-N	n.a.	CHEMBL2407387	34174827	348.19	-3.783	1.625	1.75	5.0	3.0	86.99	0.0	6.0	InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16+,18-,19+,20-/m1/s1	PXLVZESUZUOWAJ-SLMDOUBJSA-N	C=C1[C@@H]2CC[C@H]3[C@]45CO[C@]([C@H]([C@@H]5C(C)(C)CC[C@@H]4O)O)([C@]3(C2)C1=O)O
NPC130520	30-Norhederagenin	(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL1081326	21596158	456.32	-4.124	3.607	4.048	4.0	3.0	77.76	2.0	5.0	InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1	FKUBIEWSGBVADJ-VZBPFLCRSA-N	OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(=C)CC1)C(=O)O)C)C
NPC130530	ORXKASWXOVPKDV-OXXDDLKASA-N	n.a.	n.a.	n.a.	430.31	-5.033	4.192	4.667	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27+/m0/s1	ORXKASWXOVPKDV-OXXDDLKASA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@@H]4[C@@H]5CC=C6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O)O2)OC1
NPC13055	PLLILOVVTMRYNY-CPAQQGGNSA-N	n.a.	n.a.	13969547	456.36	-4.707	4.823	4.906	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-21,23-25,31,33H,1,9-16H2,2-8H3/t18-,19+,20+,21-,23+,24+,25-,27+,28+,29+,30+/m0/s1	PLLILOVVTMRYNY-CPAQQGGNSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@H]([C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C[C@H]([C@]43C)O)O)[C@@H]12
NPC130553	WHKZFBZPPKMCMS-DALAPOTLSA-N	n.a.	n.a.	637313	410.19	-2.056	1.26	2.319	8.0	5.0	132.75	3.0	4.0	InChI=1S/C21H30O8/c1-9-4-5-12-14(9)18-11(10(2)19(26)28-18)6-7-21(12,3)29-20-17(25)16(24)15(23)13(8-22)27-20/h4,12-18,20,22-25H,5-8H2,1-3H3/t12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1	WHKZFBZPPKMCMS-DALAPOTLSA-N	CC1=CC[C@H]2[C@@H]1[C@H]1C(=C(C)C(=O)O1)CC[C@]2(C)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC130577	Epi-Oleanolic Acid	(4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL486382	11869658	456.36	-4.862	5.045	6.503	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1	MIJYXULNPSFWEK-KDQGZELNSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O
NPC130589	Brandisianin C	5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one	CHEMBL403122	24763482	398.14	-3.336	2.929	4.417	7.0	3.0	109.36	5.0	3.0	InChI=1S/C22H22O7/c1-11(2)5-6-12-15(23)8-17(25)20-21(26)14(10-29-22(12)20)13-7-19(28-4)16(24)9-18(13)27-3/h5,7-10,23-25H,6H2,1-4H3	NIJHLDLKJBWHOF-UHFFFAOYSA-N	COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O)OC
NPC13059	DPUOLQHDNGRHBS-MDZDMXLPSA-N	n.a.	n.a.	5282772	338.32	-5.29	4.059	8.442	2.0	1.0	37.3	19.0	0.0	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+	DPUOLQHDNGRHBS-MDZDMXLPSA-N	CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
NPC130590	JQXQSODWXYOXRX-DPZUNCSASA-N	n.a.	n.a.	5318081	452.1	-3.625	-0.046	-0.133	12.0	7.0	199.51	4.0	4.0	InChI=1S/C20H20O12/c1-29-11-4-10-13(14(24)6-2-7(22)8(23)3-9(6)30-10)16(26)19(11)32-20-18(28)17(27)15(25)12(5-21)31-20/h2-4,12,15,17-18,20-23,25-28H,5H2,1H3/t12-,15-,17+,18-,20+/m1/s1	JQXQSODWXYOXRX-DPZUNCSASA-N	COc1cc2c(c(=O)c3cc(c(cc3o2)O)O)c(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC130591	6-Epi-Clusianone	n.a.	CHEMBL1629877	n.a.	502.31	-4.962	5.665	7.849	4.0	0.0	68.28	8.0	3.0	InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,35H,15,18-20H2,1-8H3/t25-,32-,33+/m0/s1	JXKKYQPCNJMAHZ-DZMJNENTSA-N	CC(=CC[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccccc1)CC=C(C)C)(C)C)C
NPC130592	IYMMESGOJVNCKV-FFFFSGIJSA-N	n.a.	n.a.	10198398	223.12	-2.621	0.853	-0.164	4.0	4.0	72.72	2.0	2.0	InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9?,12-/m1/s1	IYMMESGOJVNCKV-FFFFSGIJSA-N	C1CCNC(C1)[C@@H](c1ccc(c(c1)O)O)O
NPC130593	WMSTYORGQUJTHV-IAZNAPCKSA-N	n.a.	n.a.	n.a.	753.68	-1.914	5.46	12.643	7.0	6.0	130.25	43.0	0.0	InChI=1S/C46H91NO6/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-42(49)45(52)39-44(51)41(40-48)47-46(53)43(50)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h31,33,41-45,48-52H,3-30,32,34-40H2,1-2H3,(H,47,53)/b33-31+/t41-,42-,43+,44-,45+/m0/s1	WMSTYORGQUJTHV-IAZNAPCKSA-N	CCCCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@H](CO)N=C([C@@H](CCCCCCCCCCCCCCCC)O)O)O)O)O
NPC130595	Octanoic Acid 4-Hydroxy-3-Methoxy-Benzylamide	N-[(4-hydroxy-3-methoxyphenyl)methyl]octanamide	CHEMBL86443	5316427	279.18	-3.106	3.313	3.156	4.0	2.0	58.56	10.0	1.0	InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19)	JYZDUDMWJFJCON-UHFFFAOYSA-N	CCCCCCCC(=NCc1ccc(c(c1)OC)O)O
NPC130599	BNTPSXOHFWUAIB-UCTCECGMSA-N	n.a.	n.a.	50917280	954.48	-3.541	1.463	2.403	19.0	7.0	283.73	15.0	8.0	InChI=1S/C48H74O19/c1-22(50)61-36-27(63-32(55)17-31(53)54)20-60-41(37(36)62-23(2)51)66-29-11-13-48-21-47(48)15-14-44(7)38(46(9)12-10-30(67-46)43(5,6)59)24(52)18-45(44,8)28(47)16-25(39(48)42(29,3)4)64-40-35(58)34(57)33(56)26(19-49)65-40/h24-30,33-41,49,52,56-59H,10-21H2,1-9H3,(H,53,54)/t24-,25-,26+,27+,28-,29-,30-,33+,34-,35+,36-,37+,38-,39-,40+,41-,44+,45-,46+,47-,48+/m0/s1	BNTPSXOHFWUAIB-UCTCECGMSA-N	CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]1CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@H]2C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)OC(=O)CC(=O)O
NPC1306	SGIJABSMVMEZHL-GHWJUWFCSA-N	n.a.	n.a.	11081337	480.16	-2.762	0.107	0.269	11.0	7.0	178.53	5.0	4.0	InChI=1S/C23H28O11/c1-9-12(25)7-16-11(21(9)34-23-20(30)19(29)18(28)17(8-24)33-23)6-14(27)22(32-16)10-3-4-15(31-2)13(26)5-10/h3-5,7,14,17-20,22-30H,6,8H2,1-2H3/t14-,17-,18-,19+,20-,22-,23+/m1/s1	SGIJABSMVMEZHL-GHWJUWFCSA-N	Cc1c(cc2c(C[C@H]([C@@H](c3ccc(c(c3)O)OC)O2)O)c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC130600	AUWWCTMETLOZSD-HEQLZXTPSA-N	n.a.	n.a.	442371	220.15	-3.738	2.776	3.037	2.0	0.0	34.14	1.0	2.0	InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1	AUWWCTMETLOZSD-HEQLZXTPSA-N	C=C(C)[C@@H]1CCC2=CC(=O)[C@@H]([C@@H](C)[C@@H]2C1)O
NPC130625	RQCWVRZKLJDIFK-UEMQHOQISA-N	n.a.	n.a.	n.a.	972.11	-3.787	0.352	0.707	28.0	12.0	457.07	7.0	8.0	InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)50)34(55)69-41-33-32-29(64-37(58)11(5-18(46)47)21-23-10(36(57)68-33)4-16(45)26(52)31(23)66-40(61)28(21)54)17(63-41)7-62-35(56)9-3-15(44)25(51)30-22(9)20(27(53)39(60)65-30)12(6-19(48)49)38(59)67-32/h1-4,11-12,17,20-21,27-29,32-33,41-45,50-54H,5-7H2,(H,46,47)(H,48,49)/t11-,12-,17+,20-,21-,27-,28-,29+,32-,33+,41-/m0/s1	RQCWVRZKLJDIFK-UEMQHOQISA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H]3[C@@H]([C@@H](COC(=O)c4cc(c(c5c4[C@H]([C@H](CC(=O)O)C(=O)O3)[C@@H](C(=O)O5)O)O)O)O1)OC(=O)[C@@H](CC(=O)O)[C@H]1c3c(cc(c(c3OC(=O)[C@H]1O)O)O)C(=O)O2
NPC130628	SEILEXLUXQOARF-PRANTESUSA-N	n.a.	n.a.	24787197	482.35	-4.233	4.614	4.642	5.0	3.0	72.8	5.0	5.0	InChI=1S/C20H28O8/c21-12-8-5-3-1-2-4-6-10-15(11-7-9-13-22)27-20-19(26)18(25)17(24)16(14-23)28-20/h5-6,8,10,15-26H,7,9,11-14H2/b8-5+,10-6+/t15?,16-,17-,18+,19-,20-/m1/s1	SEILEXLUXQOARF-PRANTESUSA-N	C(#C/C=C/CO)C#C/C=C/C(CCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC13063	KVCOJLFXXKAKKU-SESOPGFISA-N	n.a.	n.a.	n.a.	972.49	-3.323	0.898	0.599	20.0	12.0	332.28	11.0	8.0	InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-35(59)31(55)29(53)24(19-50)64-40)16-14-46(5)21(22(48)17-43)7-8-26-44(3)11-10-27(45(4,20-51)25(44)9-12-47(26,46)6)65-41-37(33(57)32(56)36(66-41)38(60)61)67-39-34(58)30(54)28(52)23(18-49)63-39/h7,22-37,39-41,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,44+,45-,46-,47-,48-/m1/s1	KVCOJLFXXKAKKU-SESOPGFISA-N	CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([C@](C)(CO)[C@@H]5CC[C@@]34C)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](C(=O)O)O3)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)[C@H]2C1)C(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC130644	GCVHEYYKXYZLNQ-SHILESBBSA-N	n.a.	n.a.	n.a.	946.37	-1.919	0.216	0.268	23.0	10.0	353.65	20.0	5.0	InChI=1S/C43H62O23/c1-6-19-22(25(38(55)56)15-60-40(19)65-42-36(53)34(51)32(49)28(12-45)63-42)10-31(48)62-27-8-21(17(3)11-44)24(18(27)4)14-59-30(47)9-23-20(7-2)41(61-16-26(23)39(57)58-5)66-43-37(54)35(52)33(50)29(13-46)64-43/h6-7,15-18,21-24,27-29,32-37,40-46,49-54H,8-14H2,1-5H3,(H,55,56)/b19-6+,20-7+/t17-,18-,21+,22+,23-,24-,27-,28-,29+,32-,33+,34+,35-,36-,37+,40-,41+,42+,43-/m1/s1	GCVHEYYKXYZLNQ-SHILESBBSA-N	C/C=C/1\[C@H](CC(=O)O[C@@H]2C[C@@H]([C@H](C)CO)[C@H](COC(=O)C[C@@H]3/C(=C\C)/[C@@H](OC=C3C(=O)OC)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)[C@H]2C)C(=CO[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC130648	YZGCRYQEDYGFIA-UHFFFAOYSA-N	n.a.	n.a.	5319928	590.12	-3.862	3.002	6.678	10.0	5.0	162.96	4.0	8.0	InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-14,30-31,35-38H,1H3	YZGCRYQEDYGFIA-UHFFFAOYSA-N	CC12C=C(c3ccc(cc3O2)O)C2C(c3c(cc(cc3OC(=O)c3ccc(cc3O)O)c3cc4ccc(cc4o3)O)O2)C1=O
NPC13065	RMJFLLNTYHPWAA-UKHCYQCCSA-N	n.a.	n.a.	n.a.	428.4	-7.365	5.897	8.858	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H52O/c1-25(2)13-14-27(5)15-17-29(7)22-10-9-20-24(21(31)11-12-26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28+,29+,30+/m1/s1	RMJFLLNTYHPWAA-UKHCYQCCSA-N	CC1(C)CC[C@]2(C)CC[C@@]3(C)[C@H]4CC[C@@H]5[C@H]([C@@H](CCC5(C)C)O)[C@@]4(C)CC[C@@]3(C)[C@H]2C1
NPC130652	RAFHNDRXYHOLSH-RGHIGTIISA-N	n.a.	n.a.	5319853	450.12	-3.937	0.25	0.236	11.0	7.0	186.37	4.0	4.0	InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21-/m1/s1	RAFHNDRXYHOLSH-RGHIGTIISA-N	c1cc(c(cc1C1CC(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC130658	BVMOMQJYQYBMKL-GFCCVEGCSA-N	n.a.	n.a.	3009225	286.08	-3.289	2.81	2.599	5.0	1.0	72.81	4.0	3.0	InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1	BVMOMQJYQYBMKL-GFCCVEGCSA-N	C=C(C)[C@@H](COc1c2ccc(=O)oc2cc2c1cco2)O
NPC130661	HOMBCMTVOCZMMX-WUTMKBSZSA-N	n.a.	n.a.	101625530	278.12	-2.072	0.076	0.407	5.0	3.0	94.83	3.0	2.0	InChI=1S/C15H18O5/c1-7-3-11(17)14(8(2)6-16)10-4-9(15(19)20)5-12(18)13(7)10/h4,6-7,10,12-14,18H,2-3,5H2,1H3,(H,19,20)/t7-,10-,12-,13+,14-/m1/s1	HOMBCMTVOCZMMX-WUTMKBSZSA-N	C[C@@H]1CC(=O)[C@H](C(=C)C=O)[C@@H]2C=C(C[C@H]([C@@H]12)O)C(=O)O
NPC130665	Vitetrifolin G	(2S,3S,4R)-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-2,3,6,7-tetrahydronaphthalen-2-ol	CHEMBL2436604	10892069	304.24	-4.551	3.344	3.976	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H32O2/c1-7-19(5,22)11-12-20(6)14(2)17(21)13-16-15(20)9-8-10-18(16,3)4/h7,9,13-14,17,21-22H,1,8,10-12H2,2-6H3/t14-,17+,19?,20-/m1/s1	CYPPFALFRDZTNG-NBHCPLFVSA-N	C=CC(CC[C@]1(C)[C@H](C)[C@@H](O)C=C2C1=CCCC2(C)C)(O)C
NPC13067	Prenyletin	6-hydroxy-7-(3-methylbut-2-enoxy)chromen-2-one	CHEMBL607536	3873459	246.09	-3.151	2.862	2.978	4.0	1.0	59.67	3.0	2.0	InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3	AWEFUQDNSBBNCR-UHFFFAOYSA-N	CC(=CCOc1cc2oc(=O)ccc2cc1O)C
NPC130683	Sucrose	(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL253582	5988	342.12	-0.206	-2.632	-2.708	11.0	8.0	189.53	5.0	2.0	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	CZMRCDWAGMRECN-UGDNZRGBSA-N	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC130686	MDKYYFBRCUVEAN-ITOZWUGLSA-N	n.a.	n.a.	n.a.	532.19	-3.906	2.03	2.797	11.0	6.0	179.28	7.0	4.0	InChI=1S/C27H32O11/c1-12-19(30)21(32)22(33)26(36-12)38-25-20(31)18-17(29)11-16(28)15(9-10-27(2,3)34)24(18)37-23(25)13-5-7-14(35-4)8-6-13/h5-8,11-12,19,21-22,26,28-30,32-34H,9-10H2,1-4H3/t12-,19-,21+,22+,26-/m1/s1	MDKYYFBRCUVEAN-ITOZWUGLSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)Oc1c(=O)c2c(cc(c(CCC(C)(C)O)c2oc1c1ccc(cc1)OC)O)O)O)O)O
NPC130690	ZSOYDVICJGNUTP-NXRJXUGASA-N	n.a.	n.a.	n.a.	280.13	-2.457	0.992	1.209	5.0	2.0	83.83	0.0	3.0	InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3/t7-,8-,12+,14-,15+/m1/s1	ZSOYDVICJGNUTP-NXRJXUGASA-N	C[C@@H]1[C@H]2CC[C@](C)(C3=C([C@H]2OC1=O)[C@](C)(CC3=O)O)O
NPC130700	BFBMDZOSZQDEKW-UHFFFAOYSA-N	n.a.	n.a.	10171359	217.1	-4.686	3.105	4.66	1.0	0.0	12.36	9.0	0.0	InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3	BFBMDZOSZQDEKW-UHFFFAOYSA-N	CSCCCCCCCCN=C=S
NPC130704	NGMYNFJANBHLKA-JOZACINJSA-N	n.a.	n.a.	n.a.	514.18	-3.871	2.294	4.254	10.0	5.0	159.05	6.0	4.0	InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27+/m0/s1	NGMYNFJANBHLKA-JOZACINJSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)C
NPC13071	Schisandilactone F	n.a.	CHEMBL1215355	46918831	576.22	-3.776	0.792	1.82	12.0	5.0	193.19	1.0	7.0	InChI=1S/C29H36O12/c1-12-8-16(38-20(12)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-11-27-14(23(2,3)39-15(27)10-17(31)40-27)9-13(30)18(26)19(32)29(21,37)41-26/h8,13-16,18,21,30,35-37H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18+,21-,24+,25+,26+,27-,28+,29-/m1/s1	ZQMIOJYHXMZMSW-VCRLAHENSA-N	CC1=C[C@@H]([C@@]2([C@H]3[C@](C)(CC[C@]45C[C@@]67[C@@H](C[C@H]([C@H]4C(=O)[C@@]3(O)O5)O)C(C)(C)O[C@@H]6CC(=O)O7)C(=O)[C@]2(C)O)O)OC1=O
NPC130730	Picroside Ii	[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxy-3-methoxybenzoate	CHEMBL510404	11944602	512.15	-2.971	0.04	0.369	13.0	6.0	197.13	8.0	5.0	InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1	AKNILCMFRRDTEY-NUGKWEEESA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC130734	WOJKRRDDERNLBU-IOKNOJCOSA-N	n.a.	n.a.	90450918	430.31	-4.891	4.286	4.499	4.0	1.0	55.76	0.0	6.0	InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15?,16-,17-,18+,19-,20-,21+,23-,24-,25+,26-,27+/m0/s1	WOJKRRDDERNLBU-IOKNOJCOSA-N	CC1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)OC1
NPC130739	NXZXPYYKGQCDRO-CXGAXAQUSA-N	n.a.	n.a.	101634584	426.39	-6.824	6.59	7.75	1.0	1.0	20.23	5.0	4.0	InChI=1S/C26H38O13/c1-8-4-11(37-22-18(31)17(30)15(28)12(6-27)38-22)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)16(29)21(34)39-13/h4,9-20,22-23,27-33,35H,5-7H2,1-3H3/t9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20-,22-,23-,24-,25+,26+/m1/s1	NXZXPYYKGQCDRO-CXGAXAQUSA-N	CC1=C[C@@H]([C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@@]34CO[C@@]([C@@H]([C@H](C)[C@@H]3[C@H](C(=O)O1)O)O)([C@H]24)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC130745	STHHNNUYQQUJGY-KQYPMAIESA-N	n.a.	n.a.	22524408	576.2	-1.536	-3.558	-2.729	19.0	10.0	296.11	10.0	3.0	InChI=1S/C20H36N2O17/c1-22(33)21-5-35-19-16(32)17(11(27)7(3-24)37-19)39-20-15(31)13(29)10(26)8(38-20)4-34-18-14(30)12(28)9(25)6(2-23)36-18/h6-20,23-32H,2-5H2,1H3/t6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1	STHHNNUYQQUJGY-KQYPMAIESA-N	CN(=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)=O
NPC130754	MWOMNLDJNQWJMK-UHFFFAOYSA-N	n.a.	n.a.	16822	182.09	-1.088	1.262	1.063	3.0	2.0	49.69	4.0	1.0	InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3	MWOMNLDJNQWJMK-UHFFFAOYSA-N	COc1cc(CCCO)ccc1O
NPC130756	2-Heptaprenylhydroquinone	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,4-diol	CHEMBL449195	14349229	586.47	-3.344	7.177	10.642	2.0	2.0	40.46	20.0	1.0	InChI=1S/C41H62O2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,42-43H,9-14,16,18,20,22,24,26,28H2,1-8H3/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+	AXRXQPWGBYSWOE-PYHSYOTJSA-N	C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)ccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
NPC130775	QARXXMMQVDCYGZ-YCRPNKLZSA-N	n.a.	n.a.	58473850	362.21	-3.292	1.341	4.486	5.0	1.0	88.51	8.0	1.0	InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1	QARXXMMQVDCYGZ-YCRPNKLZSA-N	CC(=CC[C@H]1C(=O)C(=C([C@@]1(C(=O)CC=C(C)C)O)O)C(=O)CC(C)C)C
NPC130792	(Z)-((2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-Methyl-2-((1Ar,4R,4As,7R,7As,7Bs)-1,1,4,7-Tetramethyldecahydro-1H-Cyclopropa[E]Azulen-4-Yloxy)Tetrahydro-2H-Pyran-3-Yl)3-Methylpent-2-Enoate	[(2S,3R,4S,5R,6R)-2-[[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-3-methylpent-2-enoate	CHEMBL516857	44567061	464.31	-5.165	5.07	5.966	6.0	2.0	85.22	6.0	4.0	InChI=1S/C27H44O6/c1-8-14(2)13-19(28)32-24-23(30)22(29)16(4)31-25(24)33-27(7)12-11-18-21(26(18,5)6)20-15(3)9-10-17(20)27/h13,15-18,20-25,29-30H,8-12H2,1-7H3/b14-13-/t15-,16-,17+,18-,20-,21-,22+,23+,24-,25+,27-/m1/s1	UQUYXFBISSCISA-IFPHDOPMSA-N	CC/C(=C\C(=O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)O[C@]1(C)CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)C2(C)C)/C
NPC130794	LFZNECDOJAMMRE-VXOVMIOQSA-N	n.a.	n.a.	11297842	1282.62	-2.504	0.791	0.156	29.0	18.0	473.51	15.0	10.0	InChI=1S/C60H98O29/c1-22-31(64)35(68)40(73)51(81-22)88-45-38(71)34(67)27(20-63)84-53(45)86-43-42(75)44(49(78)79)87-54(46(43)89-52-41(74)37(70)33(66)26(19-62)83-52)85-30-12-13-57(6)28(56(30,4)5)11-14-58(7)29(57)10-9-23-24-17-55(2,3)15-16-60(24,48(77)47(76)59(23,58)8)21-80-50-39(72)36(69)32(65)25(18-61)82-50/h9,22,24-48,50-54,61-77H,10-21H2,1-8H3,(H,78,79)/t22-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-,48+,50+,51-,52-,53-,54+,57-,58+,59-,60+/m0/s1	LFZNECDOJAMMRE-VXOVMIOQSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@H]1[C@@H]([C@@H](C(=O)O)O[C@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)[C@@H]([C@@H]([C@@]32C)O)O)C1(C)C)O)O)O)O)O)O
NPC130798	BIBPDMPNXWHNPK-UUASQNMZSA-N	n.a.	n.a.	71589914	392.22	-3.517	1.688	2.107	6.0	2.0	93.06	5.0	3.0	InChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6-	BIBPDMPNXWHNPK-UUASQNMZSA-N	C=C1CCC2C(C)(CCC(C2(C)CO)O)C1C/C=C\1/C(COC1=O)OC(=O)C
NPC130799	UJPRDCNDXGXVAD-OAUKSWPRSA-N	n.a.	n.a.	n.a.	516.35	-4.343	3.19	3.921	6.0	0.0	86.74	7.0	4.0	InChI=1S/C31H48O6/c1-9-28(5)12-10-13-29(6)23(28)11-14-30(7)24(29)16-26(37-20(4)35)31(8)21(17-32)27(18(2)33)22(15-25(30)31)36-19(3)34/h17,21-27H,9-16H2,1-8H3/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+/m0/s1	UJPRDCNDXGXVAD-OAUKSWPRSA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C[C@@H]([C@]2(C)[C@@H](C=O)[C@H](C(=O)C)[C@@H](C[C@@H]12)OC(=O)C)OC(=O)C
NPC1308	CZFQZIRMRQWYEB-YWVDXFKGSA-N	n.a.	n.a.	5281147	198.07	-2.965	1.383	2.672	2.0	2.0	40.46	1.0	0.0	InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1	CZFQZIRMRQWYEB-YWVDXFKGSA-N	C/C=C/C#CC#CC#CC#C[C@H](CO)O
NPC130818	XYFYMIVHOFOGRO-UHFFFAOYSA-N	n.a.	n.a.	44257253	342.07	-4.464	2.815	2.95	7.0	1.0	87.36	3.0	4.0	InChI=1S/C18H14O7/c1-21-13-5-17-16(24-8-25-17)4-9(13)11-7-23-14-6-15(22-2)12(19)3-10(14)18(11)20/h3-7,19H,8H2,1-2H3	XYFYMIVHOFOGRO-UHFFFAOYSA-N	COc1cc2c(cc1c1coc3cc(c(cc3c1=O)O)OC)OCO2
NPC130820	GFMJTKMWLNEZHB-WCBMZHEXSA-N	n.a.	n.a.	92466631	166.1	-2.153	0.808	0.645	2.0	0.0	34.14	2.0	2.0	InChI=1S/C10H14O2/c1-6(2)10-4-8(10)7(5-11)3-9(10)12/h3,6,8,11H,4-5H2,1-2H3/t8-,10+/m0/s1	GFMJTKMWLNEZHB-WCBMZHEXSA-N	CC(C)[C@]12C[C@H]1C(=CC2=O)CO
NPC130821	DGMDECJODXVYFT-SBEIQJPNSA-N	n.a.	n.a.	n.a.	526.07	-3.594	0.796	3.222	13.0	7.0	216.58	1.0	6.0	InChI=1S/C25H18O13/c1-6-3-7-4-8-15(27)23(33)25(37-20(8)18(30)11(7)24(34)36-6)22(32)14-17(29)12-9(26)5-10(35-2)16(28)13(12)19(31)21(14)38-25/h3-5,15,22-23,27,29-33H,1-2H3/t15-,22-,23+,25+/m1/s1	DGMDECJODXVYFT-SBEIQJPNSA-N	Cc1cc2cc3[C@H]([C@@H]([C@@]4([C@@H](c5c(c6C(=O)C=C(C(=O)c6c(c5O4)O)OC)O)O)Oc3c(c2c(=O)o1)O)O)O
NPC130834	CPUWOKRFRYWIHK-XMYUABDLSA-N	n.a.	n.a.	n.a.	813.36	-3.428	2.546	4.417	16.0	7.0	226.53	10.0	7.0	InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24+,25+,27+,28+,29-,30-,31-,35+,39+,40+,42-/m1/s1	CPUWOKRFRYWIHK-XMYUABDLSA-N	CC[C@]1(C[C@@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O[C@@H]1C[C@@H]([C@H]([C@@H](C)O1)O[C@@H]1C[C@@H]([C@H]([C@@H](C)O1)O[C@@H]1CC[C@@H]([C@@H](C)O1)O)O)N(C)C)O
NPC130836	NMJUQUGTCLZQRB-AESBGGPPSA-N	n.a.	n.a.	102463323	318.22	-4.856	3.672	4.094	3.0	1.0	46.53	2.0	3.0	InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15?,16-,17+,20+/m1/s1	NMJUQUGTCLZQRB-AESBGGPPSA-N	C=C1C[C@H]([C@H]2C(C)(C)CCC[C@@]2(C)C1C/C=C/1\CCOC1=O)O
NPC130840	Inflexarabdonin D	n.a.	CHEMBL1668469	53324240	436.25	-3.203	2.406	2.103	7.0	3.0	113.29	4.0	4.0	InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)17(29)8-18(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)31-13(3)26/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,21-,23-,24-/m1/s1	QMBNGJRSWPEKGO-PUOUPPSASA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)[C@H](C[C@@H](C(C)(C)[C@H]4[C@H](C[C@@]3(C2)[C@@H]1OC(=O)C)O)OC(=O)C)O)O
NPC130849	JYWSARFDLXXOHT-VYHCSFOGSA-N	n.a.	n.a.	10958867	344.15	-1.029	-0.404	-0.477	8.0	5.0	128.84	6.0	2.0	InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11-,12+,13-,14+,15-,16-/m1/s1	JYWSARFDLXXOHT-VYHCSFOGSA-N	C[C@H]([C@@H](c1ccc(cc1)OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC130871	SFGYZTPBAOYZTF-KTKRTIGZSA-N	n.a.	n.a.	5362808	138.14	-4.149	3.639	4.733	0.0	0.0	0.0	0.0	1.0	InChI=1S/C10H18/c1-9-7-5-3-4-6-8-10(9)2/h3-8H2,1-2H3/b10-9-	SFGYZTPBAOYZTF-KTKRTIGZSA-N	CC1=C(C)CCCCCC1
NPC130873	ROHLIYKWVMBBFX-JOJGKSKXSA-N	n.a.	n.a.	71307555	902.49	-3.362	2.481	1.599	18.0	11.0	287.14	13.0	8.0	InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19?,21-,22+,23-,24+,25+,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1	ROHLIYKWVMBBFX-JOJGKSKXSA-N	CC(CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC130886	DQYTUBPKRGEWBN-JBMBANNUSA-N	n.a.	n.a.	n.a.	870.57	-5.863	8.087	11.421	9.0	4.0	132.83	21.0	6.0	InChI=1S/C39H44O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h8-21,25,27,29,31-34,40,43-44H,2,6-7,22H2,1,3-5H3/b9-8+,11-10+,19-18+,20-15+/t25-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1	DQYTUBPKRGEWBN-JBMBANNUSA-N	CCC/C=C/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)[C@H]([C@]3(C(=C)C)O1)OC(=O)/C=C/c1ccccc1)O2)O)O)O5
NPC130890	QDFFZLGRZWFWKQ-BVLUCXKNSA-N	n.a.	n.a.	n.a.	460.21	-4.011	2.83	2.697	8.0	5.0	128.84	3.0	5.0	InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-20-12-16-3-1-2-4-17(27)8-5-15-6-9-18(10-7-15)31-19(11-16)13-20/h6-7,9-13,17,21-30H,1-5,8,14H2/t17-,21+,22+,23-,24+,25+/m0/s1	QDFFZLGRZWFWKQ-BVLUCXKNSA-N	C1CC[C@@H](CCc2ccc(cc2)Oc2cc(C1)cc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC130894	2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3,6,8-Trimethoxychromen-4-One	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one	CHEMBL307373	5386962	376.08	-3.819	1.92	2.155	9.0	4.0	138.82	4.0	3.0	InChI=1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3	AOOSHVWNBJZOEH-UHFFFAOYSA-N	COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC
NPC130898	Odorine	(2S)-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide	CHEMBL521297	23242585	300.18	-4.053	3.36	2.761	4.0	1.0	49.41	7.0	2.0	InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t14-,16+/m0/s1	KZAOEMMZRGEBST-IXVOVUJJSA-N	CC[C@@H](C(=N[C@H]1CCCN1C(=O)/C=C/c1ccccc1)O)C
NPC130899	Kanzonol Y	(2R)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one	CHEMBL2437363	10001604	410.21	-3.56	2.387	4.641	5.0	4.0	97.99	8.0	2.0	InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3/t24-/m1/s1	DKIYWPRXYDNQFG-XMMPIXPASA-N	CC(=CCc1cc(ccc1O)C[C@H](C(=O)c1cc(CC=C(C)C)c(cc1O)O)O)C
NPC130905	FDBQAHJAKLTDEC-UBBKOKMRSA-N	n.a.	n.a.	101129998	750.42	-3.871	2.393	3.973	13.0	6.0	209.51	10.0	6.0	InChI=1S/C40H62O13/c1-35(2)14-16-40(34(49)53-32-30(46)29(45)28(44)23(19-41)51-32)17-15-38(6)21(22(40)18-35)8-9-25-37(5)12-11-26(52-33(31(47)48)50-20-27(42)43)36(3,4)24(37)10-13-39(25,38)7/h8,22-26,28-30,32-33,41,44-46H,9-20H2,1-7H3,(H,42,43)(H,47,48)/t22-,23+,24-,25+,26-,28+,29-,30+,32-,33-,37-,38+,39+,40-/m0/s1	FDBQAHJAKLTDEC-UBBKOKMRSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@@H](C(=O)O)OCC(=O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC130913	CUJCPWPCTMMLKM-VZQLVDNXSA-N	n.a.	n.a.	54597569	452.22	-4.666	4.141	4.479	6.0	2.0	96.97	4.0	5.0	InChI=1S/C27H32O6/c1-16-18-10-13-32-21(18)15-20-19(16)14-22(33-23(28)17-8-5-4-6-9-17)27(31)25(20,2)11-7-12-26(27,3)24(29)30/h4-6,8-10,13,16,19-20,22,31H,7,11-12,14-15H2,1-3H3,(H,29,30)/t16-,19-,20-,22+,25+,26+,27-/m0/s1	CUJCPWPCTMMLKM-VZQLVDNXSA-N	C[C@H]1c2ccoc2C[C@H]2[C@H]1C[C@H]([C@@]1([C@]2(C)CCC[C@]1(C)C(=O)O)O)OC(=O)c1ccccc1
NPC130923	4-Cyclopentene-1,3-Dione	cyclopent-4-ene-1,3-dione	CHEMBL224231	70258	96.02	-0.464	0.035	-0.127	2.0	0.0	34.14	0.0	1.0	InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2	MCFZBCCYOPSZLG-UHFFFAOYSA-N	O=C1C=CC(=O)C1
NPC130926	Erysotrine	(2R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline	CHEMBL442947	442219	313.17	-3.126	2.339	2.478	4.0	0.0	30.93	3.0	4.0	InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1	WXVSPYOOFCCEII-KXBFYZLASA-N	CO[C@H]1C=CC2=CCN3CCc4cc(c(cc4[C@]23C1)OC)OC
NPC130928	SFAKUCXCZOCMOD-UHFFFAOYSA-N	n.a.	n.a.	10806393	331.14	-3.36	2.037	3.511	6.0	1.0	77.76	5.0	2.0	InChI=1S/C18H21NO5/c1-10(2)6-7-11-13(20)9-8-12-14(11)19(3)15(18(22)24-5)17(23-4)16(12)21/h6,8-9,20H,7H2,1-5H3	SFAKUCXCZOCMOD-UHFFFAOYSA-N	CC(=CCc1c(ccc2c1n(C)c(c(c2=O)OC)C(=O)OC)O)C
NPC130931	Anthranilic Acid	2-azaniumylbenzoate	CHEMBL14173	3734162;227	137.05	-2.041	0.673	1.513	3.0	3.0	63.32	1.0	1.0	InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)	RWZYAGGXGHYGMB-UHFFFAOYSA-N	c1ccc(c(c1)C(=O)O)N
NPC130935	NEPDHJLHSDTJJL-KUVRGLCNSA-N	n.a.	n.a.	n.a.	368.13	-4.577	3.025	3.129	6.0	0.0	63.22	3.0	5.0	InChI=1S/C25H34O7/c1-6-14(2)22(27)30-19-11-15(3)17-12-18(16-8-10-29-13-16)31-23(28)25(17)20(32-25)7-9-24(4,5)21(19)26/h6,8,10,13,15,17-21,26H,7,9,11-12H2,1-5H3/b14-6-/t15-,17+,18-,19+,20-,21-,25+/m1/s1	NEPDHJLHSDTJJL-KUVRGLCNSA-N	C/C=C(/C)\C(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]32[C@@H](CCC(C)(C)[C@@H]1O)O3
NPC130941	Tylophorine	(13aR)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine	CHEMBL258137	10883727	393.19	-5.365	3.521	4.367	5.0	0.0	40.16	4.0	5.0	InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1	SSEUDFYBEOIWGF-CQSZACIVSA-N	COc1cc2c3C[C@H]4CCCN4Cc3c3c(c2cc1OC)cc(c(c3)OC)OC
NPC130943	VGFBRVLVWZEEIJ-UHFFFAOYSA-N	n.a.	n.a.	25243493	220.07	-2.793	2.262	2.812	4.0	2.0	70.67	1.0	2.0	InChI=1S/C12H12O4/c1-6(2)10-5-9(15)12-8(14)3-7(13)4-11(12)16-10/h3-6,13-14H,1-2H3	VGFBRVLVWZEEIJ-UHFFFAOYSA-N	CC(C)c1cc(=O)c2c(cc(cc2o1)O)O
NPC130955	5,3'-Dihydroxy-4'-Methoxy-7-Carbomethoxyflavonol	methyl 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromene-7-carboxylate	CHEMBL464591	10043920	358.07	-4.021	2.296	3.278	8.0	3.0	126.43	4.0	3.0	InChI=1S/C18H14O8/c1-24-12-4-3-8(5-10(12)19)17-16(22)15(21)14-11(20)6-9(18(23)25-2)7-13(14)26-17/h3-7,19-20,22H,1-2H3	OLRFQFIJODVBCC-UHFFFAOYSA-N	COC(=O)c1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC
NPC130966	3Alpha-Hydroxyilicic Acid	2-[(2R,4aS,7R,8S,8aR)-7,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid	CHEMBL510334	23246193	268.17	-2.291	0.521	0.355	4.0	3.0	77.76	2.0	2.0	InChI=1S/C15H24O4/c1-9(13(17)18)10-4-6-14(2)7-5-12(16)15(3,19)11(14)8-10/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12-,14+,15+/m1/s1	SVUDFAVZLCGQAU-FPVZYODXSA-N	C=C([C@@H]1CC[C@@]2(C)CC[C@H]([C@](C)([C@@H]2C1)O)O)C(=O)O
NPC130983	CQGDBBBZCJYDRY-UHFFFAOYSA-N	n.a.	n.a.	6707	238.06	-5.216	2.859	3.153	3.0	0.0	43.37	1.0	3.0	InChI=1S/C15H10O3/c1-18-12-8-4-7-11-13(12)15(17)10-6-3-2-5-9(10)14(11)16/h2-8H,1H3	CQGDBBBZCJYDRY-UHFFFAOYSA-N	COc1cccc2c1C(=O)c1ccccc1C2=O
NPC130997	LPDOLIVBSRFDNT-OYGONXEOSA-N	n.a.	n.a.	n.a.	618.25	-4.664	3.426	4.64	10.0	0.0	130.87	10.0	6.0	InChI=1S/C20H26O6/c1-11-8-14(21)17(22)19(2,3)6-4-16-20(26-16)13(11)9-15(25-18(20)23)12-5-7-24-10-12/h5,7,10-11,13-16,21H,4,6,8-9H2,1-3H3/t11-,13+,14+,15-,16+,20+/m1/s1	LPDOLIVBSRFDNT-OYGONXEOSA-N	C[C@@H]1C[C@@H](C(=O)C(C)(C)CC[C@H]2[C@]3([C@H]1C[C@H](c1ccoc1)OC3=O)O2)O
NPC131002	Corossoline	(2S)-4-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one	CHEMBL445024	11071966	580.47	-6.679	4.783	9.199	6.0	4.0	103.29	26.0	2.0	InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1	GBNCDYGXXWZSAO-YZDQYAEISA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O
NPC131013	PNYWALDMLUDDTA-UHFFFAOYSA-N	n.a.	n.a.	5318321	662.22	-3.849	0.962	2.31	15.0	9.0	249.2	8.0	5.0	InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)	PNYWALDMLUDDTA-UHFFFAOYSA-N	c1cc(cc(c1)O)CC(=O)C(=O)O
NPC131022	QJLSZCHBNGDYBO-CORREPQHSA-N	n.a.	n.a.	n.a.	592.22	-3.947	-0.188	0.719	13.0	4.0	195.35	1.0	8.0	InChI=1S/C29H36O13/c1-11-17-19(38-20(11)34)28(37)21-24(3,22(35)25(28,4)36)14(31)8-26-9-27-13(6-5-12(26)18(33)29(21,41-17)42-26)23(2,10-30)39-15(27)7-16(32)40-27/h11-13,15,17-19,21,30,33,36-37H,5-10H2,1-4H3/t11-,12-,13-,15+,17+,18+,19-,21+,23-,24-,25-,26-,27+,28-,29+/m0/s1	QJLSZCHBNGDYBO-CORREPQHSA-N	C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](C)(C(=O)C[C@]56C[C@@]78[C@@H](CC[C@H]5[C@H]([C@@]4(O2)O6)O)[C@](C)(CO)O[C@@H]7CC(=O)O8)C(=O)[C@]3(C)O)O)OC1=O
NPC131039	Abyssinone-Vi-4-O-Methyl Ether	(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one	CHEMBL470865	11995582	406.21	-4.358	4.429	6.679	4.0	2.0	66.76	8.0	2.0	InChI=1S/C26H30O4/c1-17(2)6-9-20-14-19(15-21(26(20)30-5)10-7-18(3)4)8-13-24(28)23-12-11-22(27)16-25(23)29/h6-8,11-16,27,29H,9-10H2,1-5H3/b13-8+	AHQPCANDOCWXDN-MDWZMJQESA-N	COc1c(CC=C(C)C)cc(cc1CC=C(C)C)/C=C/C(=O)c1ccc(cc1O)O
NPC131040	JZFSMVXQUWRSIW-OSXUVPCZSA-N	n.a.	n.a.	12305522	456.36	-4.386	4.909	6.54	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23+,26-,27+,28+,29-,30-/m1/s1	JZFSMVXQUWRSIW-OSXUVPCZSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@@H]1O
NPC131043	Fukanefurochromone D	(2S,3R)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one	CHEMBL516304	11953542	396.19	-3.964	3.36	4.362	5.0	1.0	76.74	6.0	3.0	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24+/m1/s1	NKADAHGDGPLCME-QIVXTBRYSA-N	C/C(=C/C(=O)C=C(C)C)/CCC[C@]1(C)Oc2c([C@H]1C)c(=O)c1c(o2)cc(cc1)O
NPC131048	ANYPZCNLESADPC-YSIKHNLRSA-N	n.a.	n.a.	n.a.	544.34	-4.494	3.156	3.628	7.0	2.0	105.59	4.0	6.0	InChI=1S/C32H48O7/c1-16(33)37-24-14-22-28(2,3)23(35)11-12-30(22,6)25-19(34)15-31(7)18(9-10-21(31)32(24,25)8)17-13-20(38-27(17)36)26-29(4,5)39-26/h10,17-20,22,24-27,34,36H,9,11-15H2,1-8H3/t17-,18-,19+,20-,22-,24+,25+,26-,27+,30-,31-,32+/m0/s1	ANYPZCNLESADPC-YSIKHNLRSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2[C@@H](C[C@@]3(C)[C@@H](CC=C3[C@]12C)[C@@H]1C[C@@H]([C@H]2C(C)(C)O2)O[C@H]1O)O
NPC13105	7-Methoxy-3,7-Dimethyloctanal	7-methoxy-3,7-dimethyloctanal	CHEMBL3189093	19223	186.16	-1.923	2.41	2.262	2.0	0.0	26.3	7.0	0.0	InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3	IDWULKZGRNHZNR-UHFFFAOYSA-N	CC(CCCC(C)(C)OC)CC=O
NPC131051	XPFTVTFOOTVHIA-UHFFFAOYSA-N	n.a.	n.a.	92573	184.15	-3.71	3.589	3.759	2.0	0.0	26.3	8.0	0.0	InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3	XPFTVTFOOTVHIA-UHFFFAOYSA-N	CCC=CCCOC(=O)CCCC
NPC131055	VXSOHGIOPJUTRX-RCZWDNKTSA-N	n.a.	n.a.	102317279	344.18	-1.246	-0.43	0.409	7.0	4.0	116.45	5.0	2.0	InChI=1S/C17H28O7/c1-9-6-10(19)7-17(2,3)11(9)4-5-23-16-15(22)14(21)13(20)12(8-18)24-16/h6,11-16,18,20-22H,4-5,7-8H2,1-3H3/t11-,12+,13+,14-,15+,16+/m0/s1	VXSOHGIOPJUTRX-RCZWDNKTSA-N	CC1=CC(=O)CC(C)(C)[C@H]1CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC131058	MEGPURSNXMUDAE-RLMOJYMMSA-N	n.a.	n.a.	25084503	155.09	0.025	0.261	-0.388	3.0	1.0	32.7	0.0	4.0	InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1	MEGPURSNXMUDAE-RLMOJYMMSA-N	CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3
NPC131063	QBZKHNHPZMJJJI-UHFFFAOYSA-N	n.a.	n.a.	164613	246.05	-2.911	1.796	1.717	5.0	1.0	72.81	2.0	3.0	InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3	QBZKHNHPZMJJJI-UHFFFAOYSA-N	COc1c2ccoc2cc2c1c(=O)cc(CO)o2
NPC131070	NXPBEWQMSGGADR-XPYIYTLYSA-N	n.a.	n.a.	n.a.	320.24	-5.018	2.896	3.928	3.0	1.0	46.53	4.0	2.0	InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m1/s1	NXPBEWQMSGGADR-XPYIYTLYSA-N	C/C=C(/C)\C(=O)O[C@@H]1C=C(C)[C@]2(C)CCCC[C@H]2[C@@]1(C(C)C)O
NPC131076	TUGWHBZURNWRDG-NXVFCBQXSA-N	n.a.	n.a.	n.a.	410.19	-2.668	0.75	0.745	8.0	5.0	136.68	5.0	3.0	InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18-,20-/m0/s1	TUGWHBZURNWRDG-NXVFCBQXSA-N	Cc1cc2c(c(C)c1CCO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C(=O)C(C)(C)[C@H]2O
NPC131085	CSSFHCNGJKKNKZ-FBHVAZEQSA-N	n.a.	n.a.	10529921	518.25	-4.07	2.041	2.978	9.0	0.0	122.27	8.0	4.0	InChI=1S/C28H38O9/c1-13-18-9-20(34-14(2)29)23-27(8)12-21(35-15(3)30)25(37-17(5)32)26(6,7)22(27)19(33)11-28(23,10-18)24(13)36-16(4)31/h18,20-25H,1,9-12H2,2-8H3/t18-,20+,21+,22-,23+,24-,25+,27-,28-/m1/s1	CSSFHCNGJKKNKZ-FBHVAZEQSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)C[C@@H]([C@@H](C(C)(C)[C@H]4C(=O)C[C@@]3(C2)[C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC131092	NAYHLKDRMPJNHH-YMILTQATSA-N	n.a.	n.a.	n.a.	358.13	-1.402	-0.383	-0.359	9.0	4.0	134.91	6.0	2.0	InChI=1S/C16H22O9/c1-7(18)12-9(22-2)4-8(5-10(12)23-3)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3/t11-,13-,14+,15-,16-/m1/s1	NAYHLKDRMPJNHH-YMILTQATSA-N	CC(=O)c1c(cc(cc1OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC131108	XCBBNTFYSLADTO-UHFFFAOYSA-N	n.a.	n.a.	11449	142.1	-1.774	1.722	1.864	2.0	0.0	34.14	5.0	0.0	InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3	XCBBNTFYSLADTO-UHFFFAOYSA-N	CCCCCC(=O)C(=O)C
NPC131110	GMSMVOUFZZKNQQ-FPIBAHAOSA-N	n.a.	n.a.	n.a.	362.14	-2.741	1.219	0.828	7.0	0.0	95.97	6.0	2.0	InChI=1S/C19H22O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,9,16-18H,1,4-5,8,10H2,2-3H3/b14-7+,15-6-/t16-,17+,18+/m0/s1	GMSMVOUFZZKNQQ-FPIBAHAOSA-N	C=C1[C@@H]2[C@H](C/C(=C/CC/C(=C\[C@H]2OC1=O)/C=O)/COC(=O)C)OC(=O)C
NPC131112	OTORLSMUOSQXQV-RGPKOPIESA-N	n.a.	n.a.	14543611	458.19	-2.711	0.991	0.442	8.0	0.0	113.04	11.0	3.0	InChI=1S/C25H30O8/c1-13-5-6-18-15(3)11-19(21-16(4)24(29)33-22(21)20(13)18)32-25(30)17(8-10-27)12-31-23(28)14(2)7-9-26/h5,7-8,18-22,26-27H,3-4,6,9-12H2,1-2H3/b14-7+,17-8+/t18-,19+,20-,21+,22+/m0/s1	OTORLSMUOSQXQV-RGPKOPIESA-N	CC1=CC[C@H]2C(=C)C[C@H]([C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12)OC(=O)/C(=C/CO)/COC(=O)/C(=C/CO)/C
NPC131118	1-(4-Hydroxy-2-Methoxyphenyl)-3-(4-Hydroxy-3-Prenylphenyl)Propane	4-[3-(4-hydroxy-2-methoxyphenyl)propyl]-2-(3-methylbut-2-enyl)phenol	CHEMBL463254	10958364	326.19	-4.4	4.2	5.441	3.0	2.0	49.69	7.0	2.0	InChI=1S/C21H26O3/c1-15(2)7-9-18-13-16(8-12-20(18)23)5-4-6-17-10-11-19(22)14-21(17)24-3/h7-8,10-14,22-23H,4-6,9H2,1-3H3	TXWULZGRVGVEDI-UHFFFAOYSA-N	COc1cc(O)ccc1CCCc1ccc(c(c1)CC=C(C)C)O
NPC131121	Perseal F	(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde	CHEMBL459216	10335768	314.12	-4.098	2.889	2.943	5.0	1.0	64.99	4.0	3.0	InChI=1S/C18H18O5/c1-10-13-6-11(9-19)7-16(22-3)18(13)23-17(10)12-4-5-15(21-2)14(20)8-12/h4-10,17,20H,1-3H3/t10-,17-/m0/s1	OVHWQVPIATURGO-BTDLBPIBSA-N	COc1cc(C=O)cc2c1O[C@@H]([C@H]2C)c1ccc(c(c1)O)OC
NPC131122	HMXLIRAHSHWREJ-SQSOSVTJSA-N	n.a.	n.a.	n.a.	385.12	-2.852	1.575	1.88	8.0	3.0	106.48	8.0	2.0	InChI=1S/C17H23NO7S/c1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)/t9-,13-,14-,15-,16-/m1/s1	HMXLIRAHSHWREJ-SQSOSVTJSA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)Oc1ccc(cc1)CN=C(OC)S)O)O)OC(=O)C
NPC131128	Perrotettin F	5-[2-(3-hydroxyphenyl)ethyl]-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,2-diol	CHEMBL458920	11953464	442.18	-3.581	4.131	5.422	5.0	4.0	90.15	8.0	4.0	InChI=1S/C28H26O5/c29-23-5-1-3-20(15-23)8-7-19-11-13-25(14-12-19)33-27-18-22(17-26(31)28(27)32)10-9-21-4-2-6-24(30)16-21/h1-6,11-18,29-32H,7-10H2	QFNWXQOYUAXUAF-UHFFFAOYSA-N	c1cc(CCc2ccc(cc2)Oc2cc(CCc3cccc(c3)O)cc(c2O)O)cc(c1)O
NPC131129	LGZDEGUJXJWYMR-MAMHWAFJSA-N	n.a.	n.a.	22833276	823.82	-3.287	1.987	2.171	13.0	10.0	202.04	4.0	7.0	InChI=1S/C22H21Br4ClN10O3/c23-6-1-7(31-14(6)25)16(38)30-2-4-5-3-37-17(39)10-8(9(24)15(26)32-10)13-22(37,36-19(28)33-13)11(5)21(12(4)27)18(40)34-20(29)35-21/h1,4-5,11-13,18,31-32,40H,2-3H2,(H,30,38)(H3,28,33,36)(H3,29,34,35)/t4-,5-,11+,12+,13+,18+,21+,22-/m0/s1	LGZDEGUJXJWYMR-MAMHWAFJSA-N	c1c(c(Br)[nH]c1C(=O)NC[C@H]1[C@@H]2CN3C(=O)c4c(c(c(Br)[nH]4)Br)[C@@H]4[C@@]3([C@H]2[C@@]2([C@@H]1Cl)[C@H](NC(=N)N2)O)NC(=N)N4)Br
NPC131130	Harperamone	5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-methylchromen-4-one	CHEMBL2398515	71681402	292.13	-2.931	2.14	2.574	5.0	2.0	79.9	4.0	2.0	InChI=1S/C16H20O5/c1-9-7-11(17)14-12(18)8-13(20-4)10(15(14)21-9)5-6-16(2,3)19/h7-8,18-19H,5-6H2,1-4H3	UUVNKBQUZCHOSE-UHFFFAOYSA-N	COc1cc(O)c2c(c1CCC(O)(C)C)oc(cc2=O)C
NPC131131	SWWKODHNRHEPJJ-QRWLVFNGSA-N	n.a.	n.a.	102356329	312.17	-5.471	3.488	5.297	3.0	1.0	46.53	0.0	4.0	InChI=1S/C20H24O3/c1-11-16-14(23-18(11)22)10-13-12(17(16)21)6-7-15-19(2,3)8-5-9-20(13,15)4/h10,15,21H,1,5-9H2,2-4H3/t15-,20+/m1/s1	SWWKODHNRHEPJJ-QRWLVFNGSA-N	C=C1c2c(cc3c(CC[C@@H]4C(C)(C)CCC[C@@]34C)c2O)OC1=O
NPC131138	AHZVYVPVHRHEHF-MHEUCROKSA-N	n.a.	n.a.	10468565	534.21	-3.282	1.42	1.686	11.0	7.0	178.53	7.0	4.0	InChI=1S/C15H14O5/c1-9(16)18-11-7-8-12(17)19-14(11)15-13(20-15)10-5-3-2-4-6-10/h2-8,11,13-15H,1H3/t11-,13-,14+,15-/m0/s1	AHZVYVPVHRHEHF-MHEUCROKSA-N	CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]1[C@H](c2ccccc2)O1
NPC13114	XZRDCSZHJNNFFD-GSZUHYBZSA-N	n.a.	n.a.	n.a.	442.38	-6.227	4.966	6.394	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)18-24(32)30(8)23-17-25(2,3)13-14-26(23,4)15-16-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27+,28-,29+,30+/m0/s1	XZRDCSZHJNNFFD-GSZUHYBZSA-N	C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)C[C@H]([C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C)O
NPC131142	LDTUOQZIWNHMNQ-NRIGLSGDSA-N	n.a.	n.a.	n.a.	424.19	-3.823	3.231	5.083	6.0	3.0	96.22	7.0	3.0	InChI=1S/C25H28O6/c1-6-25(5,29)13-9-10-15(2)23(28)30-19-14-18-20(26)16-11-7-8-12-17(16)21(27)22(18)31-24(19,3)4/h6-8,10-12,19,29H,1,9,13-14H2,2-5H3/b15-10+/t19-,25-/m1/s1	LDTUOQZIWNHMNQ-NRIGLSGDSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)OC1(C)C)O
NPC131145	WSMKPZGGGQUUQW-HAJOPNNUSA-N	n.a.	n.a.	n.a.	266.15	-2.349	1.183	1.088	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15+/m1/s1	WSMKPZGGGQUUQW-HAJOPNNUSA-N	C=C1[C@H]2C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(C[C@H]2OC1=O)O
NPC131146	RURLMSMNDYHZBE-INNUVBSBSA-N	n.a.	n.a.	101720864	636.39	-3.317	2.062	1.906	10.0	7.0	177.14	5.0	6.0	InChI=1S/C35H56O10/c1-30(43)12-14-35(29(41)42)15-13-33(4)19(20(35)16-30)6-7-23-31(2)10-9-24(37)32(3,22(31)8-11-34(23,33)5)18-44-28-27(40)26(39)25(38)21(17-36)45-28/h6,20-28,36-40,43H,7-18H2,1-5H3,(H,41,42)/t20-,21+,22+,23+,24-,25+,26-,27+,28+,30+,31-,32+,33+,34+,35-/m0/s1	RURLMSMNDYHZBE-INNUVBSBSA-N	C[C@]1(CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@@H](CO)O6)O)O)O)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O)O
NPC13115	DQGMPXYVZZCNDQ-KBPWROHVSA-N	n.a.	n.a.	5282818	278.22	-3.681	2.923	4.875	2.0	1.0	37.3	13.0	0.0	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+	DQGMPXYVZZCNDQ-KBPWROHVSA-N	CCCCC/C=C\C=C\C=C\CCCCCCC(=O)O
NPC131152	QDYZIIKYQJUAMK-VQCGBLPOSA-N	n.a.	n.a.	n.a.	714.29	-4.108	2.21	3.233	14.0	1.0	195.1	13.0	3.0	InChI=1S/C33H36O8/c1-12-16-8-17(16)31(6)21-11-32(38)19-9-18(19)30(5)10-20(35)22(13(2)28(36)39-7)25(27(30)32)33(21)24(14(3)29(37)41-33)26(23(12)31)40-15(4)34/h16-19,21,23,26,38H,1,8-11H2,2-7H3/b22-13+/t16-,17-,18-,19+,21+,23-,26-,30+,31-,32+,33-/m1/s1	QDYZIIKYQJUAMK-VQCGBLPOSA-N	C=C1[C@H]2C[C@H]2[C@]2(C)[C@@H]3C[C@@]4([C@H]5C[C@H]5[C@]5(C)CC(=O)/C(=C(/C)\C(=O)OC)/C(=C45)[C@@]43C(=C(C)C(=O)O4)[C@@H]([C@@H]12)OC(=O)C)O
NPC131157	OBKKEZLIABHSGY-BEDUMGIKSA-N	n.a.	n.a.	91873173	596.17	-3.713	-0.042	-0.099	15.0	9.0	245.29	6.0	5.0	InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	OBKKEZLIABHSGY-BEDUMGIKSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2C(=O)CC(c3ccc(c(c3)O)O)Oc2c1)O)O)O)O)O)O
NPC131172	BGAILLKFXBSPRD-RCZWDNKTSA-N	n.a.	n.a.	101854158	318.2	-1.933	1.785	1.947	6.0	4.0	99.38	8.0	1.0	InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3/t11-,12+,13+,14-,15+,16+/m0/s1	BGAILLKFXBSPRD-RCZWDNKTSA-N	CC(=CCC[C@H](C)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC131174	Taraxacin	1,5,8-trimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione	CHEMBL449951	5241825	242.09	-3.769	2.668	3.203	3.0	1.0	50.44	0.0	3.0	InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3	BAHMQESJBKGPTE-UHFFFAOYSA-N	CC1=C2C=C3C(=CC(=O)C3=C(CC2OC1=O)C)C
NPC131182	FLRZSIWHIJTYQM-JUSAMEGKSA-N	n.a.	n.a.	11001669	442.38	-5.611	4.729	6.292	2.0	2.0	40.46	1.0	5.0	InChI=1S/C20H30O3/c1-5-18(2)11-13-6-7-15-19(3,14(13)10-17(18)23)9-8-16(22)20(15,4)12-21/h5,11-12,14-17,22-23H,1,6-10H2,2-4H3/t14-,15+,16-,17+,18+,19+,20-/m1/s1	FLRZSIWHIJTYQM-JUSAMEGKSA-N	C=C[C@@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@H]([C@]3(C)C=O)O)[C@@H]2C[C@@H]1O
NPC131185	DBTOGCSZILHERQ-UHFFFAOYSA-N	n.a.	n.a.	102115496	650.27	-4.07	2.572	3.14	11.0	4.0	169.05	9.0	6.0	InChI=1S/C32H22O10/c1-39-18-9-5-16(6-10-18)24-12-21(36)27-19(34)11-20(35)29(32(27)42-24)30-25(40-2)14-26-28(31(30)38)22(37)13-23(41-26)15-3-7-17(33)8-4-15/h3-14,33-35,38H,1-2H3	DBTOGCSZILHERQ-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c3c(cc4c(c(=O)cc(c5ccc(cc5)O)o4)c3O)OC)c2o1)O)O
NPC131190	VWDLOXMZIGUBKM-IBPJKQSTSA-N	n.a.	n.a.	n.a.	574.42	-4.664	5.429	6.169	6.0	4.0	99.38	8.0	5.0	InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/t21-,22-,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1	VWDLOXMZIGUBKM-IBPJKQSTSA-N	CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(C)C
NPC131192	Methylparaben	methyl 4-hydroxybenzoate	CHEMBL325372	7456	152.05	-1.861	1.865	1.84	3.0	1.0	46.53	2.0	1.0	InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3	LXCFILQKKLGQFO-UHFFFAOYSA-N	COC(=O)c1ccc(cc1)O
NPC131198	Farnesiferol B	7-[(E)-5-[(3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one	CHEMBL272886	44457243	382.21	-5.566	4.087	4.67	4.0	1.0	59.67	6.0	3.0	InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20?,22-/m1/s1	XXKXCRGLMFAXTK-CLBZZUMNSA-N	C/C(=C\COc1ccc2ccc(=O)oc2c1)/CCC1C(=C)CC[C@H](C1(C)C)O
NPC131204	6-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-7-Ol	6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CHEMBL593001	280225	193.11	-0.414	1.368	1.167	3.0	1.0	32.7	1.0	2.0	InChI=1S/C11H15NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3/p+1	FELOSQQXIHRUSH-UHFFFAOYSA-N	C[NH+]1CCc2cc(c(cc2C1)O)OC
NPC131207	NZEPSBGUXWWWSI-IJXIZJMWSA-N	n.a.	n.a.	n.a.	616.41	-5.301	3.727	4.909	5.0	3.0	90.29	10.0	3.0	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18-,31-20+/t22-,32+,33+,38+,39-,40+/m1/s1	NZEPSBGUXWWWSI-IJXIZJMWSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(/C)\C=C=C1C(C)(C)C[C@@H](C[C@]1(C)O)O
NPC131209	Cumambrin B	(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one	CHEMBL191331	9992975	264.14	-2.23	1.365	0.53	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11+,12-,13-,15-/m1/s1	NKXCPQWCIOWQOE-NQHOMTGGSA-N	CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(C)O)O
NPC131217	OZPUECXAPPJJNO-SHNOVCJGSA-N	n.a.	n.a.	71665541	326.06	-2.852	0.125	-0.21	9.0	5.0	149.82	2.0	3.0	InChI=1S/C14H14O9/c15-5-1-6(16)10-8(2-5)21-4-9(12(10)19)23-14-13(20)11(18)7(17)3-22-14/h1-2,4,7,11,13-18,20H,3H2/t7-,11+,13-,14+/m1/s1	OZPUECXAPPJJNO-SHNOVCJGSA-N	c1c(cc2c(c1O)c(=O)c(co2)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC131221	HOOTUKAFVOGMEC-UHFFFAOYSA-N	n.a.	n.a.	n.a.	330.07	-3.993	2.401	3.631	7.0	4.0	116.45	3.0	3.0	InChI=1S/C17H14O7/c1-23-7-3-8-14(11(19)4-7)17(22)13-9(15(8)20)5-12(24-2)16(21)10(13)6-18/h3-5,18-19,21H,6H2,1-2H3	HOOTUKAFVOGMEC-UHFFFAOYSA-N	COc1cc2c(c(c1)O)C(=O)c1c(cc(c(c1CO)O)OC)C2=O
NPC131250	VYACPVZATIQUMA-ONEQAREBSA-N	n.a.	n.a.	21769759	624.15	-4.418	2.209	2.739	14.0	7.0	225.81	9.0	5.0	InChI=1S/C31H28O14/c1-41-20-10-14(2-8-18(20)35)3-9-23(37)44-30-27(40)25(38)22(13-32)43-31(30)45-29-26(39)24-19(36)11-17(34)12-21(24)42-28(29)15-4-6-16(33)7-5-15/h2-12,22,25,27,30-36,38,40H,13H2,1H3/b9-3+/t22-,25-,27+,30-,31+/m1/s1	VYACPVZATIQUMA-ONEQAREBSA-N	COc1cc(ccc1O)/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O
NPC131260	JGZKIGWXPPFMRG-CYSPOEIOSA-N	n.a.	n.a.	3037629	396.2	-3.857	3.406	3.674	6.0	1.0	63.79	6.0	4.0	InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1	JGZKIGWXPPFMRG-CYSPOEIOSA-N	C=C[C@H]1CN2CCc3c4c(cccc4OC)[nH]c3[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC131264	TUVALGATKQAMFP-JPHUJFDNSA-N	n.a.	n.a.	21629584	388.12	-4.273	1.32	1.544	8.0	1.0	100.52	3.0	5.0	InChI=1S/C20H20O8/c1-24-12-6-10(7-13(25-2)16(12)22)5-11-15(21)14-8-19-3-4-26-17(11)20(19,28-14)9-27-18(19)23/h5-7,14,17,22H,3-4,8-9H2,1-2H3/b11-5-/t14-,17+,19-,20-/m1/s1	TUVALGATKQAMFP-JPHUJFDNSA-N	COc1cc(/C=C\2/C(=O)[C@H]3C[C@]45CCO[C@@H]2[C@@]5(COC4=O)O3)cc(c1O)OC
NPC131266	Psi-Tectorigenin	5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one	CHEMBL242741	5353911	300.06	-3.643	2.489	2.378	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3	UYLQOGTYNFVQQX-UHFFFAOYSA-N	COc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O
NPC131269	RLUORQGMBKDXPO-HAPGVSDASA-N	n.a.	n.a.	11870794	352.18	-3.684	2.148	2.102	5.0	2.0	61.8	2.0	7.0	InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15-,16-,17+,18-,20+,21+/m0/s1	RLUORQGMBKDXPO-HAPGVSDASA-N	C/C=C\1/CN2[C@H]3C[C@@H]1[C@]1([C@@H]2C[C@]2(c4ccccc4N[C@H]32)[C@@H]1O)C(=O)OC
NPC131276	KDXWZGOCBQGWEB-VSDXDMKDSA-N	n.a.	n.a.	101938906	696.21	-4.861	2.155	2.345	15.0	7.0	231.13	11.0	6.0	InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27-,29-,30+,31-,32+,33-,34+,35-/m1/s1	KDXWZGOCBQGWEB-VSDXDMKDSA-N	c1cc(ccc1/C=C/C(=O)OC[C@]1(CO[C@H]([C@@H]1O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccc(cc1)[C@H]1CC(=O)c2ccc(cc2O1)O)O)O)O)O
NPC131291	XIRMQYOQMRLRBE-YJPLPRIKSA-N	n.a.	n.a.	10558100	1088.51	-1.158	0.374	0.449	24.0	10.0	355.22	23.0	4.0	InChI=1S/C51H76N8O16S/c1-8-29(3)41-51(69)75-31(5)42(57-45(63)36(23-20-32-18-21-34(60)22-19-32)53-47(65)39(73-7)28-74-76(70,71)72)48(66)54-35(17-13-14-26-52)44(62)55-37-24-25-40(61)59(49(37)67)43(30(4)9-2)50(68)58(6)38(46(64)56-41)27-33-15-11-10-12-16-33/h10-12,15-16,18-19,21-22,29-31,35-43,60-61H,8-9,13-14,17,20,23-28,52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,64)(H,57,63)(H,70,71,72)/t29-,30-,31+,35-,36+,37-,38-,39+,40+,41-,42-,43-/m0/s1	XIRMQYOQMRLRBE-YJPLPRIKSA-N	CC[C@H](C)[C@H]1C(=O)O[C@H](C)[C@@H](C(=N[C@@H](CCCCN)C(=N[C@H]2CC[C@H](N([C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc3ccccc3)C(=N1)O)C2=O)O)O)O)N=C([C@@H](CCc1ccc(cc1)O)N=C([C@@H](COS(=O)(=O)O)OC)O)O
NPC131296	AWMHMGFGCLBSAY-GOSISDBHSA-N	n.a.	n.a.	28125521	356.16	-5.305	3.411	4.932	5.0	0.0	65.74	5.0	3.0	InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m1/s1	AWMHMGFGCLBSAY-GOSISDBHSA-N	C=CC(C)(C)c1cc2cc3C[C@H](C(C)(C)OC(=O)C)Oc3cc2oc1=O
NPC1313	LZGGEDPKFAGFRM-FCDRMGDPSA-N	n.a.	n.a.	102317490	300.21	-4.756	4.068	4.095	2.0	0.0	30.21	3.0	3.0	InChI=1S/C20H28O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10-11,13-14,18H,5-6,8-9,12H2,1-4H3/t14-,18-,19+,20+/m1/s1	LZGGEDPKFAGFRM-FCDRMGDPSA-N	C[C@@H]1CC[C@@]2(C)C(=CC(=O)C[C@@H]2[C@@]1(C)CCc1ccoc1)C
NPC131302	WCXULYIAZPKYRQ-FOHZVXMDSA-N	n.a.	n.a.	n.a.	856.46	-4.952	3.118	4.818	14.0	2.0	166.9	7.0	7.0	InChI=1S/C47H68O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-38,40-44,49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,40-,41+,42-,43-,44+,46+,47+/m0/s1	WCXULYIAZPKYRQ-FOHZVXMDSA-N	CC(C)[C@@H]1[C@@H](C)C=C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C/4\CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)OC)O2)O1
NPC131303	ILEDHBXLZDJQHK-VUWDTGPMSA-N	n.a.	n.a.	100931240	550.06	-3.842	1.407	1.361	10.0	2.0	133.68	3.0	6.0	InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36-37H2,1-9H3/t40-,41?,43-,46-,47-,49+,52?,53?,54+/m1/s1	ILEDHBXLZDJQHK-VUWDTGPMSA-N	CCCCCCCCCCCCCCCC(=O)OCC1=C[C@@H]2[C@@H]3C(C)(C)C3(C[C@@H](C)C3(C=C(C)[C@@H]([C@]3([C@@H]1O)O)OC(=O)C(C)C(C)C)C2=O)OC(=O)CCCCCCCCCCC
NPC131310	VONHIBQETRIZNS-CNJBRALLSA-N	n.a.	n.a.	91101122	327.13	-2.309	0.349	0.603	8.0	4.0	117.48	6.0	2.0	InChI=1S/C15H21NO7/c1-8-11(17)12(18)13(19)14(22-8)23-10-5-3-9(4-6-10)7-16-15(20)21-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20)/t8-,11-,12+,13+,14-/m0/s1	VONHIBQETRIZNS-CNJBRALLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1ccc(cc1)CN=C(O)OC)O)O)O
NPC131311	GRBKWAXRYIITKG-QFMFQGICSA-N	n.a.	n.a.	5321047	182.07	-4.427	3.475	3.78	1.0	0.0	13.14	1.0	1.0	InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+	GRBKWAXRYIITKG-QFMFQGICSA-N	C/C=C/C#CC#C/C=C/c1ccco1
NPC131321	WUYJMVZTZLITRR-KGZCPYAUSA-N	n.a.	n.a.	n.a.	530.41	-7.065	6.295	9.231	2.0	0.0	26.3	7.0	6.0	InChI=1S/C37H54O2/c1-25(2)12-11-13-26(3)28-18-20-35(7)30-17-16-29-33(4,5)31(39-32(38)27-14-9-8-10-15-27)19-21-36(29)24-37(30,36)23-22-34(28,35)6/h8-10,12,14-15,26,28-31H,11,13,16-24H2,1-7H3/t26-,28+,29+,30+,31-,34+,35-,36+,37-/m0/s1	WUYJMVZTZLITRR-KGZCPYAUSA-N	CC(=CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)c1ccccc1)C
NPC131329	Vitetrifolin D	[(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate	CHEMBL2436600	11015016	406.27	-4.393	3.029	3.965	5.0	1.0	72.83	8.0	2.0	InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1	JSGVRMXIAILPPO-FWPWNEHFSA-N	C=CC(CC[C@]1(C)[C@H](C)[C@@H](OC(=O)C)[C@H](C2=C1CCCC2(C)C)OC(=O)C)(O)C
NPC131339	MQTJXIHSKXORQL-RFMZWHELSA-N	n.a.	n.a.	90477999	260.25	-6.973	5.237	7.966	0.0	0.0	0.0	11.0	1.0	InChI=1S/C46H72O17/c1-19-10-13-46(56-17-19)20(2)32-30(63-46)16-28-26-9-8-24-14-25(59-23(5)47)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)33(49)21(3)57-42)39(34(50)22(4)58-43)61-41-37(53)35(51)29(48)18-55-41/h8,19-22,25-43,48-54H,9-18H2,1-7H3/t19-,20+,21+,22-,25-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+,46-/m1/s1	MQTJXIHSKXORQL-RFMZWHELSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](C)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)OC(=O)C)O2)OC1
NPC131342	PFHZIWAVXDSFTB-BBIVZNJYSA-N	n.a.	n.a.	101406944	190.01	-0.507	-0.314	-0.402	7.0	3.0	121.13	2.0	1.0	InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m0/s1	PFHZIWAVXDSFTB-BBIVZNJYSA-N	C1C(=O)O[C@@H](C(=O)O)[C@]1(C(=O)O)O
NPC131344	IBYBLYYHWGTQGI-UHFFFAOYSA-N	n.a.	n.a.	11522801	332.09	-3.686	2.519	2.726	7.0	1.0	87.36	4.0	3.0	InChI=1S/C17H16O7/c1-20-8-5-6-9-10(7-8)24-14-11(12(9)18)13(19)15(21-2)17(23-4)16(14)22-3/h5-7,19H,1-4H3	IBYBLYYHWGTQGI-UHFFFAOYSA-N	COc1ccc2c(c1)oc1c(c2=O)c(c(c(c1OC)OC)OC)O
NPC131347	JUMBEHLEQICDSF-UHFFFAOYSA-N	n.a.	n.a.	22175162	233.14	-0.961	1.105	0.919	3.0	1.0	40.54	4.0	2.0	InChI=1S/C14H19NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2	JUMBEHLEQICDSF-UHFFFAOYSA-N	c1ccc(cc1)CCC(=O)N1CCC(CC1)O
NPC131364	VNWHUIOZAYGUGY-KYAUEXFYSA-N	n.a.	n.a.	n.a.	604.25	-4.263	2.35	3.341	12.0	0.0	149.96	14.0	4.0	InChI=1S/C26H22O17/c27-5-13-18(34)22(20(36)26(40-13)43-23(37)6-1-9(28)16(32)10(29)2-6)42-25(39)8-4-12(31)21-15(8)14-7(24(38)41-21)3-11(30)17(33)19(14)35/h1-3,8,13,18,20,22,26-30,32-36H,4-5H2/t8-,13+,18+,20+,22-,26-/m0/s1	VNWHUIOZAYGUGY-KYAUEXFYSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)[C@H]1CC(=O)c2c1c1c(cc(c(c1O)O)O)c(=O)o2)O
NPC131372	MGYKBHUJUVNFML-QSJPMNQTSA-N	n.a.	n.a.	n.a.	434.21	-3.962	4.089	5.458	5.0	4.0	90.15	5.0	4.0	InChI=1S/C27H30O5/c1-15(12-18-4-8-21(28)9-5-18)22-13-19(6-10-23(22)29)26-16(2)17(3)27(32-26)20-7-11-24(30)25(31)14-20/h4-11,13-17,26-31H,12H2,1-3H3/t15-,16+,17+,26-,27+/m1/s1	MGYKBHUJUVNFML-QSJPMNQTSA-N	C[C@H](Cc1ccc(cc1)O)c1cc(ccc1O)[C@H]1[C@@H](C)[C@H](C)[C@@H](c2ccc(c(c2)O)O)O1
NPC131379	MDOMQLVGLJBUIB-RQOWECAXSA-N	n.a.	CHEMBL1967006	5470645	625.92	-3.973	2.923	8.69	4.0	4.0	80.92	0.0	6.0	InChI=1S/C28H16Cl6O4/c29-19-10-18-15-9-22(32)28(38)23(33)13(15)3-1-11-5-16(25(35)20(30)7-11)17-6-12(8-21(31)26(17)36)2-4-14(19)24(34)27(18)37/h2,4-10,35-38H,1,3H2/b4-2-	MDOMQLVGLJBUIB-RQOWECAXSA-N	C1Cc2c(-c3cc(c(/C=C\c4cc(-c5cc1cc(c5O)Cl)c(c(c4)Cl)O)c(c3O)Cl)Cl)cc(c(c2Cl)O)Cl
NPC131382	WLFLBHYDHMQULZ-LUXNZCAHSA-N	n.a.	n.a.	n.a.	336.23	-3.339	2.384	2.319	4.0	3.0	77.76	5.0	2.0	InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h6,15-17,21-22H,1,5,7-12H2,2-4H3,(H,23,24)/b14-6+/t15-,16-,17+,19+,20-/m0/s1	WLFLBHYDHMQULZ-LUXNZCAHSA-N	C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C/C=C(\C)/[C@H](CO)O
NPC131387	ZRZQXSGEIJXJEO-IRLDBZIGSA-N	n.a.	n.a.	133556262	383.17	-4.333	2.978	3.913	6.0	3.0	88.02	5.0	3.0	InChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m1/s1	ZRZQXSGEIJXJEO-IRLDBZIGSA-N	CC(=CCc1ccc2c(c1O)[C@@](c1ccc(cc1)OC)([C@@H](C(=N2)O)OC)O)C
NPC131397	Daurichromene B	(2R)-2-(3-hydroxy-8-methyl-4-methylidenenon-7-enyl)-2,7-dimethylchromen-5-ol	CHEMBL487801	10043034	342.22	-4.754	4.292	5.268	3.0	2.0	49.69	7.0	2.0	InChI=1S/C22H30O3/c1-15(2)7-6-8-17(4)19(23)10-12-22(5)11-9-18-20(24)13-16(3)14-21(18)25-22/h7,9,11,13-14,19,23-24H,4,6,8,10,12H2,1-3,5H3/t19?,22-/m0/s1	RXKAJVPBSTXEAH-BPARTEKVSA-N	CC(=CCCC(=C)C(CC[C@]1(C)C=Cc2c(cc(C)cc2O1)O)O)C
NPC1314	Aesculioside G	methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate	CHEMBL3357146	11804359	1144.57	-3.004	1.075	1.793	24.0	12.0	377.04	17.0	8.0	InChI=1S/C56H88O24/c1-11-24(2)46(70)80-45-44(69)56(23-73-25(3)60)27(18-51(45,4)5)26-12-13-31-52(6)16-15-33(53(7,22-59)30(52)14-17-54(31,8)55(26,9)19-32(56)61)76-50-42(78-49-39(67)37(65)35(63)29(21-58)75-49)40(68)41(43(79-50)47(71)72-10)77-48-38(66)36(64)34(62)28(20-57)74-48/h11-12,27-45,48-50,57-59,61-69H,13-23H2,1-10H3/b24-11+/t27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,48-,49-,50+,52-,53+,54+,55+,56-/m0/s1	RGTNKIXWAOWJPX-PGBOWDDKSA-N	C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2(COC(=O)C)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC13140	QEKBODZRCRMMTC-UHFFFAOYSA-N	n.a.	n.a.	5316679	322.03	-2.699	1.881	1.717	9.0	6.0	164.75	4.0	2.0	InChI=1S/C14H10O9/c15-7-2-1-6(13(20)21)10(18)12(7)23-14(22)5-3-8(16)11(19)9(17)4-5/h1-4,15-19H,(H,20,21)/p-1	QEKBODZRCRMMTC-UHFFFAOYSA-N	c1cc(c(c(c1C(=O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)[O-]
NPC131406	WZPJBVWIDHOZAY-UHFFFAOYSA-N	n.a.	n.a.	183757	374.08	-4.365	2.478	3.81	6.0	4.0	115.06	0.0	4.0	InChI=1S/C22H14O6/c1-9-15(21(27)17-11(19(9)25)5-3-7-13(17)23)16-10(2)20(26)12-6-4-8-14(24)18(12)22(16)28/h3-8,23-24H,1-2H3	WZPJBVWIDHOZAY-UHFFFAOYSA-N	CC1=C(C2=C(C)C(=O)c3cccc(c3C2=O)O)C(=O)c2c(cccc2O)C1=O
NPC131408	CLDSZABKXIFBNO-GZLSJAAUSA-N	n.a.	n.a.	5319051	472.39	-5.297	4.487	5.584	3.0	2.0	49.69	3.0	6.0	InChI=1S/C31H52O3/c1-20(2)31(19-32)14-9-21(17-34-31)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-25,32-33H,7-19H2,1-6H3/t21?,22-,23?,24?,25+,27-,28?,29-,30+,31?/m1/s1	CLDSZABKXIFBNO-GZLSJAAUSA-N	CC(C)C1(CCC(CO1)[C@H]1CCC2(C)C3CCC4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O)CO
NPC131415	GOHJRUQHKCNWCT-UHFFFAOYSA-N	n.a.	n.a.	n.a.	368.13	-3.189	2.962	4.571	6.0	3.0	100.13	4.0	3.0	InChI=1S/C21H20O6/c1-11(2)4-6-14-17(24)9-18-19(21(14)26-3)20(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3	GOHJRUQHKCNWCT-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c(=O)c(co2)c2ccc(cc2O)O)c1OC)O)C
NPC131417	JMFWYRWPJVEZPV-NAUBLBJESA-N	n.a.	n.a.	94858662	508.12	-3.068	0.251	0.601	13.0	7.0	208.74	6.0	4.0	InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23-/m1/s1	JMFWYRWPJVEZPV-NAUBLBJESA-N	COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC131421	YTZSBJLNMIQROD-KABKSMEGSA-N	n.a.	n.a.	n.a.	406.15	-1.366	-0.338	-0.116	11.0	5.0	164.37	5.0	3.0	InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9+,10-,11-,12+,13-,14+,16+,17-/m1/s1	YTZSBJLNMIQROD-KABKSMEGSA-N	C[C@@H]1[C@@H]2[C@H](C[C@H](O)O1)C(=CO[C@H]2O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C(=O)OC
NPC13143	Beta-D-Glucopyranosyl-(Z)-3-Hexenol	(2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL3609350	5318045	262.14	-0.999	-1.033	-0.563	6.0	4.0	99.38	6.0	1.0	InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/b4-3-/t8-,9-,10+,11-,12-/m1/s1	OZIPFYKAIOOVEJ-ODWUMMNUSA-N	CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC131431	IZXYHAXVIZHGJV-UWVGGRQHSA-N	n.a.	n.a.	122484	154.14	-2.773	2.606	2.739	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m0/s1	IZXYHAXVIZHGJV-UWVGGRQHSA-N	CC(C)[C@H]1C=C[C@@](C)(CC1)O
NPC131437	MNXFXXWQAAMVMW-BNXHROHXSA-N	n.a.	n.a.	11968932	1456.65	-2.731	0.737	1.342	32.0	16.0	494.88	21.0	11.0	InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30-,33-,34-,37+,38+,39+,40+,41+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68+,69-,70-/m0/s1	MNXFXXWQAAMVMW-BNXHROHXSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC131450	Leucovorin	(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid	CHEMBL1679	6006	473.17	-5.167	-0.745	-2.354	14.0	8.0	220.57	11.0	3.0	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1	VVIAGPKUTFNRDU-ABLWVSNPSA-N	O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2
NPC131462	FLBNRACKRBUYNP-VSSQLDOISA-N	n.a.	n.a.	10078885	766.32	-4.745	2.544	4.305	14.0	0.0	184.1	17.0	3.0	InChI=1S/C41H50O14/c1-22-33(50-25(4)43)19-32-36(52-27(6)45)18-31(21-49-24(3)42)35(55-37(48)17-16-30-14-12-11-13-15-30)20-34(51-26(5)44)23(2)39(53-28(7)46)40(54-29(8)47)38(22)41(32,9)10/h11-18,32-36,40H,19-21H2,1-10H3/b17-16+,31-18+,39-23+/t32-,33-,34-,35-,36-,40+/m0/s1	FLBNRACKRBUYNP-VSSQLDOISA-N	CC1=C2[C@H](/C(=C(/C)\[C@H](C[C@@H](/C(=C/[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)/COC(=O)C)OC(=O)/C=C/c1ccccc1)OC(=O)C)/OC(=O)C)OC(=O)C
NPC131464	VVPGAJNPGZZNBM-DLBZAZTESA-N	n.a.	n.a.	44428627	300.1	-5.067	3.044	3.126	5.0	1.0	57.15	2.0	4.0	InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m0/s1	VVPGAJNPGZZNBM-DLBZAZTESA-N	COc1ccc2c(c1)OC[C@]1(c3ccc(cc3O[C@@H]21)OC)O
NPC131470	3Beta-Hydroxy-4Alpha-14Alpha-Dimethyl-5Alpha-Ergosta-8-24(28)-Dien-7-One	(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one	CHEMBL479505	15478799	440.37	-6.526	5.6	6.778	2.0	1.0	37.3	5.0	4.0	InChI=1S/C30H48O2/c1-18(2)19(3)9-10-20(4)22-11-16-30(8)27-23(12-15-29(22,30)7)28(6)14-13-25(31)21(5)24(28)17-26(27)32/h18,20-22,24-25,31H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,24+,25+,28-,29-,30+/m1/s1	CHJYKAZVNHSGMF-OOTSOQCUSA-N	CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C
NPC131479	Ginsenoside F3	(2S,3R,4S,5S,6R)-2-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol	CHEMBL1095004	46887678	770.48	-3.486	3.759	3.181	13.0	9.0	218.99	9.0	6.0	InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,38+,39+,40+,41-/m0/s1	HJRVLGWTJSLQIG-ABNMXWHVSA-N	CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C
NPC131482	RPMNUQRUHXIGHK-UHFFFAOYSA-N	n.a.	n.a.	5459217	260.1	-4.155	2.881	2.303	4.0	0.0	51.97	0.0	4.0	InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3	RPMNUQRUHXIGHK-UHFFFAOYSA-N	CC1C(C(C(C(O1)OC1C(C(C(CO)OC1Oc1cc(c2c(=O)cc(c3ccc(cc3)O)oc2c1)O)O)O)O)O)O
NPC131486	Stephacidin A	n.a.	CHEMBL2042024	16127922	431.22	-6.16	3.934	5.279	6.0	2.0	74.43	0.0	8.0	InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25-,26-/m0/s1	YCWBTRJVYADFLQ-ATANMQQVSA-N	O=C1N2CCC[C@]32C[C@@H]2[C@@]1(N=C3O)Cc1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C
NPC131488	NLHPQWPJVWJJPS-YIDAHTIISA-N	n.a.	n.a.	n.a.	216.15	-5.794	4.728	4.568	1.0	0.0	13.14	0.0	2.0	InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-8,10-11H,4-5,9H2,1-3H3/b8-7+,12-6+/t11-/m1/s1	NLHPQWPJVWJJPS-YIDAHTIISA-N	C[C@@H]1CC/C=C(\C)/Cc2c(/C=C/1)c(C)co2
NPC131489	IAEFGPNTEIJHNJ-BOUWRWNBSA-N	n.a.	n.a.	11264813	234.16	-3.621	1.062	1.897	2.0	2.0	40.46	8.0	0.0	InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6+,11-9-/t14-,15-/m1/s1	IAEFGPNTEIJHNJ-BOUWRWNBSA-N	CC/C=C/C/C=C\C[C@H]([C@@H](C/C=C/C#C)O)O
NPC131500	UHRGPVJRLXHZFG-LHBSRWJASA-N	n.a.	n.a.	6325340	363.17	-2.774	1.137	1.059	7.0	3.0	91.62	2.0	5.0	InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(25-3)19(23)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11?,13-,16-,17?,18?,19-/m0/s1	UHRGPVJRLXHZFG-LHBSRWJASA-N	CN1CCC23CC([C@@H]([C@]4(C13C[C@@H](c1ccc(c(c21)O)OC)O4)O)OC)O
NPC13152	UVWOWJBPZRXVCO-UHFFFAOYSA-N	n.a.	n.a.	495961	428.38	-4.349	3.677	4.692	3.0	1.0	26.71	3.0	5.0	InChI=1S/C28H48N2O/c1-18(29(6)7)23-19(31)16-26(5)21-11-10-20-24(2,3)22(30(8)9)12-13-27(20)17-28(21,27)15-14-25(23,26)4/h10-11,18-23,31H,12-17H2,1-9H3	UVWOWJBPZRXVCO-UHFFFAOYSA-N	CC(C1C(CC2(C)C3C=CC4C(C)(C)C(CCC54CC35CCC12C)N(C)C)O)N(C)C
NPC131524	JXZQZARENYGJMK-CQSZACIVSA-N	n.a.	n.a.	14014430	204.19	-5.589	4.699	6.37	0.0	0.0	0.0	4.0	1.0	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1	JXZQZARENYGJMK-CQSZACIVSA-N	CC(=CCC[C@@H](C)C1=CCC(=CC1)C)C
NPC131530	Hispidin	6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one	CHEMBL1224512	54685921	246.05	-1.99	1.971	2.093	5.0	3.0	90.9	2.0	2.0	InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+	SGJNQVTUYXCBKH-HNQUOIGGSA-N	Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1
NPC131532	Oregonoyl B	[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL590725	44602674	654.23	-3.472	1.825	2.382	13.0	7.0	212.67	15.0	4.0	InChI=1S/C34H38O13/c1-44-30-16-21(6-12-26(30)38)7-13-31(42)47-33-32(43)29(41)18-45-34(33)46-23(9-3-20-5-11-25(37)28(40)15-20)17-22(35)8-2-19-4-10-24(36)27(39)14-19/h4-7,10-16,23,29,32-34,36-41,43H,2-3,8-9,17-18H2,1H3/b13-7+/t23-,29+,32-,33+,34-/m0/s1	QEQBTRZSJZAYTN-KRKLTZBFSA-N	COc1cc(/C=C/C(=O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H](CC(=O)CCc2ccc(c(c2)O)O)CCc2ccc(c(c2)O)O)ccc1O
NPC131538	MXQNEADTXQGZEJ-CHWSQXEVSA-N	n.a.	n.a.	n.a.	400.19	-6.213	4.518	4.932	6.0	0.0	55.38	4.0	4.0	InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(26-5)22(27-6)18(14)19-15(8-13(12)2)10-17(25-4)21-23(19)29-11-28-21/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13-/m1/s1	MXQNEADTXQGZEJ-CHWSQXEVSA-N	C[C@@H]1Cc2cc(c(c(c2-c2c(C[C@H]1C)cc(c1c2OCO1)OC)OC)OC)OC
NPC131546	UMCBUOSDDKCPMZ-SRKFZLGOSA-N	n.a.	n.a.	5315785	348.23	-4.193	1.881	2.08	4.0	1.0	63.6	3.0	4.0	InChI=1S/C21H32O4/c1-18-7-4-8-19(2,17(24)25-3)14(18)5-9-20-11-16(23)21(12-20,13-22)10-6-15(18)20/h14-15,22H,4-13H2,1-3H3/t14-,15?,18+,19-,20-,21-/m1/s1	UMCBUOSDDKCPMZ-SRKFZLGOSA-N	C[C@]12CCC[C@](C)([C@@H]1CC[C@@]13CC(=O)[C@](CCC23)(C1)CO)C(=O)OC
NPC131555	UVIUIIFPIWRILL-XBLVEGMJSA-N	n.a.	n.a.	5367531	166.14	-2.78	2.838	3.042	1.0	0.0	17.07	7.0	0.0	InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+	UVIUIIFPIWRILL-XBLVEGMJSA-N	CCCCCC/C=C/C=C/C=O
NPC131557	Meliternatin	6-(1,3-benzodioxol-5-yl)-7,9-dimethoxy-[1,3]dioxolo[4,5-g]chromen-8-one	CHEMBL465663	386320	370.07	-5.056	3.111	3.329	8.0	0.0	85.59	3.0	5.0	InChI=1S/C19H14O8/c1-21-18-14-12(6-13-17(18)26-8-25-13)27-16(19(22-2)15(14)20)9-3-4-10-11(5-9)24-7-23-10/h3-6H,7-8H2,1-2H3	FMZYQDFWORSVBZ-UHFFFAOYSA-N	COc1c2c(cc3c1OCO3)oc(c1ccc3c(c1)OCO3)c(c2=O)OC
NPC131568	Kushenol T	(2S)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL509486	44563122	426.2	-3.969	3.39	4.788	6.0	4.0	107.22	7.0	3.0	InChI=1S/C25H30O6/c1-14(2)15(9-10-25(3,4)30)11-17-19(27)12-20(28)23-21(29)13-22(31-24(17)23)16-7-5-6-8-18(16)26/h5-8,12,15,22,26-28,30H,1,9-11,13H2,2-4H3/t15-,22+/m1/s1	PMFICSJNAUBMIQ-QRQCRPRQSA-N	C=C(C)[C@H](CCC(C)(C)O)Cc1c(cc(c2C(=O)C[C@@H](c3ccccc3O)Oc12)O)O
NPC131578	VZQQLPACAVHZQT-JTMUNMDNSA-N	n.a.	CHEMBL3809306	16078248	530.27	-3.507	5.084	7.784	6.0	1.0	82.06	4.0	7.0	InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1	VZQQLPACAVHZQT-JTMUNMDNSA-N	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C
NPC131579	Norkurarinol	(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2,3-dihydrochromen-4-one	CHEMBL454647	44563159	442.2	-3.965	3.18	4.342	7.0	5.0	127.45	7.0	3.0	InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3/t14-,22+/m1/s1	PFTQIVMILQKDQN-PEBXRYMYSA-N	Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CCC(O)(C)C)c(cc2O)O
NPC131584	Grayanotoxin Iii	n.a.	CHEMBL454313	11057730	370.24	-3.24	0.092	0.795	6.0	6.0	121.38	0.0	4.0	InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1	BWMFRQKICHXLSH-FIRPSQKQSA-N	CC1(C)[C@H](C[C@H]2[C@@](C)([C@@H]3CC[C@@H]4[C@H]([C@@]3(C[C@H]([C@]12O)O)C[C@@]4(C)O)O)O)O
NPC131586	RWRKDUHFUYRCIT-UHFFFAOYSA-N	n.a.	n.a.	n.a.	222.02	-2.167	-0.873	-1.523	6.0	1.0	105.58	0.0	2.0	InChI=1S/C10H6O6/c11-3-1-4-6(5(12)2-3)8(14)10(16)9(15)7(4)13/h1-2,11-12,15-16H	RWRKDUHFUYRCIT-UHFFFAOYSA-N	c1c(cc(c2c1C(=O)C(=C(C2=O)O)O)O)O
NPC131587	4-[(E)-3-Hydroxyprop-1-Enyl]Benzene-1,2-Diol	4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol	CHEMBL1321891	5282096	166.06	-1.164	0.74	0.508	3.0	2.0	57.53	3.0	1.0	InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+	ZCKDCRKBURQZPT-OWOJBTEDSA-N	OC/C=C/c1ccc(c(c1)O)O
NPC131592	ZDNKGOAYDCAKCR-UHFFFAOYSA-N	n.a.	n.a.	5318245	258.09	-3.294	2.429	4.009	4.0	4.0	80.92	2.0	2.0	InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16-17H,7H2,1-2H3	ZDNKGOAYDCAKCR-UHFFFAOYSA-N	CC(=CCC1=C(c2c(cccc2O)C(=O)C1=O)O)C
NPC131593	RBTMBRKPCGKZOF-HCXNNICCSA-N	n.a.	n.a.	n.a.	498.26	-5.243	3.966	4.365	7.0	0.0	95.34	7.0	6.0	InChI=1S/C29H38O7/c1-27-12-10-19(35-26(32)9-8-24(30)33-3)14-18(27)5-6-21-20(27)11-13-28(2)22(15-23-29(21,28)36-23)17-4-7-25(31)34-16-17/h4,7,16,18-23H,5-6,8-15H2,1-3H3/t18-,19+,20+,21-,22-,23-,27+,28-,29-/m1/s1	RBTMBRKPCGKZOF-HCXNNICCSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C[C@@H]3[C@]12O3)c1ccc(=O)oc1)OC(=O)CCC(=O)OC
NPC131610	LADVYSUMGRTFSZ-QXFUBDJGSA-N	n.a.	n.a.	185071	199.12	-0.046	0.602	0.615	4.0	1.0	49.77	2.0	2.0	InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1	LADVYSUMGRTFSZ-QXFUBDJGSA-N	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O
NPC131623	3,7,11,15-Tetramethylhexadec-1-En-3-Ol	3,7,11,15-tetramethylhexadec-1-en-3-ol	CHEMBL453797	10453	296.31	-6.432	5.731	7.178	1.0	1.0	20.23	13.0	0.0	InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3	KEVYVLWNCKMXJX-UHFFFAOYSA-N	C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C
NPC131624	Wogonin	5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one	CHEMBL16171	5281703	284.07	-3.781	2.902	3.486	5.0	2.0	79.9	2.0	3.0	InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3	XLTFNNCXVBYBSX-UHFFFAOYSA-N	COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O
NPC131657	UQKRCCOELQIGCU-GMRBNDCZSA-N	n.a.	n.a.	91750097	222.2	-3.766	3.61	3.606	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11?,12+,14+,15-/m1/s1	UQKRCCOELQIGCU-GMRBNDCZSA-N	C[C@@H]1CCC2C(C)(C)[C@@H]([C@@]3(C)CC[C@@]12C3)O
NPC131665	(20R,23R)-3Beta,20-Dihydroxyldammarane-24-Ene-21-Oic Acid-21,23-Lactone	(3R,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one	CHEMBL2313419	71717335	472.36	-5.306	5.301	5.708	4.0	2.0	66.76	2.0	5.0	InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20+,21-,22-,23+,24-,27-,28+,29+,30+/m0/s1	UVWSKJGMKBMOEV-NYBHINJWSA-N	CC(=C[C@H]1C[C@@]([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]32C)O)(C(=O)O1)O)C
NPC131669	(6S,7R,8S)-8,15-Diacetoxy-14-Hydroxymelampa-1(10),4,11(13)-Trien-12,6-Olide	[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate	CHEMBL481634	10406449	364.15	-2.383	1.238	0.581	7.0	1.0	99.13	6.0	2.0	InChI=1S/C19H24O7/c1-11-18-16(25-13(3)22)7-14(9-20)5-4-6-15(10-24-12(2)21)8-17(18)26-19(11)23/h5,8,16-18,20H,1,4,6-7,9-10H2,2-3H3/b14-5+,15-8-/t16-,17+,18+/m0/s1	XFZPJBLGAHKFAT-KJYAUEFBSA-N	C=C1[C@@H]2[C@H](C/C(=C\CC/C(=C/[C@H]2OC1=O)/COC(=O)C)/CO)OC(=O)C
NPC131672	LTNQRRYGKICWLT-XPWQRCEVSA-N	n.a.	n.a.	10463877	264.15	-4.997	4.006	4.32	1.0	0.0	17.07	7.0	2.0	InChI=1S/C53H84O23/c1-22-16-52(75-43(22)66)17-23(2)53(76-52)15-14-50(6)26-8-9-30-48(4,25(26)10-13-51(50,53)7)12-11-31(49(30,5)21-55)72-45-40(65)37(62)35(60)29(71-45)20-68-46-41(33(58)27(56)19-67-46)74-47-42(38(63)34(59)28(18-54)70-47)73-44-39(64)36(61)32(57)24(3)69-44/h22-24,27-42,44-47,54-65H,8-21H2,1-7H3/t22-,23-,24+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+/m1/s1	LTNQRRYGKICWLT-XPWQRCEVSA-N	C[C@@H]1C[C@]2(C[C@@H](C)[C@]3(CC[C@@]4(C)C5=C(CC[C@]34C)[C@@]3(C)CC[C@@H]([C@](C)(CO)[C@@H]3CC5)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](C)O4)O)O)O)O3)O)O)O)O2)OC1=O
NPC131684	Triptophenolide	(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one	CHEMBL3039217	173273	312.17	-4.552	3.969	4.807	3.0	2.0	53.6	1.0	4.0	InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1	KPXIBWGPZSPABK-FXAWDEMLSA-N	O=C1OCC2=C1CC[C@]1([C@H]2CCc2c1ccc(c2O)C(C)C)C
NPC131685	SEICBUDPOSICLD-UHFFFAOYSA-N	n.a.	n.a.	14334681	708.22	-3.005	3.125	5.965	12.0	8.0	222.28	7.0	6.0	InChI=1S/C40H36O12/c1-18(2)10-11-40(27-9-6-22(43)16-30(27)46)38(50)35-32(52-39(40)51)17-31(47)34(37(35)49)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,49H,11-12H2,1-3H3	SEICBUDPOSICLD-UHFFFAOYSA-N	CC(=CCC1(c2ccc(cc2O)O)C(=O)c2c(cc(c(C3C=C(C)CC(c4ccc(cc4O)O)C3C(=O)c3ccc(cc3O)O)c2O)O)OC1=O)C
NPC131698	YSGYTVVUGXASEH-OFUWLHILSA-N	n.a.	n.a.	n.a.	678.3	-4.597	3.399	4.901	11.0	2.0	162.73	11.0	5.0	InChI=1S/C38H46O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h9-18,25-31,41,45H,8,19-20H2,1-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1	YSGYTVVUGXASEH-OFUWLHILSA-N	CC[C@@]1(C)C[C@H]([C@@H]2[C@]3(C)[C@@H](C[C@H]([C@]2(C1=O)O)OC(=O)C)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)c1ccccc1)O)OC(=O)C)OC(=O)c1ccccc1
NPC131708	FOSCLSOVGLTOKV-OGKXEPNUSA-N	n.a.	n.a.	11968773	1104.61	-3.166	1.978	2.084	22.0	13.0	346.06	13.0	9.0	InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3/t24-,25+,27?,28?,29+,30+,31?,32?,33+,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45?,46-,47-,48-,49-,51?,52?,53?,54?,55?/m0/s1	FOSCLSOVGLTOKV-OGKXEPNUSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H]([C@@H](C)O[C@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC1CCC2(C)C(CCC3(C)C2C(C=C2C4CC(C)(C)CCC4(CCC32C)CO)OC)C1(C)CO)O)O)O)O
NPC131709	IXBAWFNSWVWXAS-LBYJDMNRSA-N	n.a.	n.a.	n.a.	314.27	-5.022	4.434	4.875	2.0	2.0	38.38	0.0	5.0	InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22+,23+,24+,25-,27-,28-,29+,30+/m0/s1	IXBAWFNSWVWXAS-LBYJDMNRSA-N	C=C(C=O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@@H](C(C)(C)[C@H]3CC[C@@]12C)O
NPC13171	Gardenoside	methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate	CHEMBL1079679	442423	404.13	-0.934	-0.579	-0.603	11.0	6.0	175.37	6.0	3.0	InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1	XJMPAUZQVRGFRE-AYDWLWLASA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC131713	OXPCWUWUWIWSGI-UHFFFAOYSA-N	n.a.	n.a.	100624	450.44	-7.643	5.192	11.745	2.0	0.0	26.3	27.0	0.0	InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3	OXPCWUWUWIWSGI-UHFFFAOYSA-N	CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCC
NPC131725	(+)-Oxypeucedanin	5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one	CHEMBL1651087	53316971	286.08	-4.232	3.083	3.303	5.0	0.0	65.11	3.0	4.0	InChI=1S/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m0/s1	NUCBCBCPICFGMZ-AWEZNQCLSA-N	O=c1cc(OC[C@@H]2OC2(C)C)c2c(o1)cc1c(c2)cco1
NPC131726	YSDDLDRLPGAKFP-KSTJQCCOSA-N	n.a.	n.a.	n.a.	628.29	-4.818	2.303	2.286	11.0	4.0	161.21	7.0	6.0	InChI=1S/C20H26O7/c1-9-10-5-11(22)14-19(6-10,15(9)24)16(25)27-17-20(14)12(7-21)18(2,8-26-17)4-3-13(20)23/h7,10-15,17,22-24H,1,3-6,8H2,2H3/t10-,11-,12-,13+,14-,15-,17-,18+,19+,20+/m1/s1	YSDDLDRLPGAKFP-KSTJQCCOSA-N	C=C1[C@@H]2C[C@H]([C@@H]3[C@@](C2)([C@@H]1O)C(=O)O[C@@H]1[C@@]23[C@H](C=O)[C@@](C)(CC[C@@H]2O)CO1)O
NPC131728	FNTXFYMXENEREX-UHFFFAOYSA-N	n.a.	n.a.	n.a.	269.18	-3.971	3.958	4.316	2.0	1.0	29.1	9.0	1.0	InChI=1S/C18H23NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h4-14H,2-3,15-16H2,1H3,(H,19,20)	FNTXFYMXENEREX-UHFFFAOYSA-N	CCCC=CC=CC=CC(=NCCc1ccccc1)O
NPC131733	LCWHVPVEMRQLCE-OWRBLJEPSA-N	n.a.	n.a.	24721282	826.44	-3.067	1.095	1.346	16.0	9.0	262.36	9.0	7.0	InChI=1S/C42H66O16/c1-37-11-13-40(4)20(21(37)15-42(14-12-37,35(51)52)36(53)54-6)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1	LCWHVPVEMRQLCE-OWRBLJEPSA-N	C[C@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)[C@@H]2C[C@@](CC1)(C(=O)O)C(=O)OC
NPC131741	DZCMECJEYSAXKP-NNXDOGSSSA-N	n.a.	n.a.	n.a.	154.14	-2.224	3.032	2.57	1.0	0.0	17.07	5.0	0.0	InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,33-/m1/s1	DZCMECJEYSAXKP-NNXDOGSSSA-N	CC(C)[C@@H]([C@H](C(=O)N1[C@@H]2C[C@@H](CC[C@@H]2C[C@H]1C(=NCCCCNC(=N)N)O)Cl)N=C([C@H](Cc1ccccc1)OS(=O)(=O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC131742	GWHRSRIPLDHJHR-UHFFFAOYSA-N	n.a.	n.a.	591309	222.05	-2.567	0.599	0.426	5.0	3.0	90.9	1.0	2.0	InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3	GWHRSRIPLDHJHR-UHFFFAOYSA-N	C=CC1(C)CCC(C(C)C)C(=O)C1C(=C)C
NPC131745	3,7-Dihydroxy-8-Prenyl-4'-Methoxy Chrysin	3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL558499	5745470	530.18	-3.689	1.925	3.328	11.0	6.0	179.28	7.0	4.0	InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1	IYCPMVXIUPYNHI-WPKKLUCLSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC131747	Sesamin Dicatechol	4-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol	CHEMBL1082870	46881231	330.11	-3.7	2.149	1.886	6.0	4.0	99.38	2.0	4.0	InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m0/s1	OQSOTSIYXPYTRE-YDOWWZDFSA-N	Oc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)O
NPC131756	JYGXADMDTFJGBT-LRIWQSHXSA-N	n.a.	n.a.	40543465	362.21	-3.36	1.676	1.813	5.0	3.0	94.83	2.0	4.0	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16+,18+,19-,20-,21-/m0/s1	JYGXADMDTFJGBT-LRIWQSHXSA-N	C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@H]([C@H]21)O)O
NPC131766	3,8-Dihydroxybenzo[C]Chromen-6-One	3,8-dihydroxybenzo[c]chromen-6-one	CHEMBL1836264	5488186	228.04	-3.425	2.697	2.372	4.0	2.0	70.67	0.0	3.0	InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H	RIUPLDUFZCXCHM-UHFFFAOYSA-N	Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)O
NPC131769	LHYHMMRYTDARSZ-PPWQZUPISA-N	n.a.	n.a.	6432221	222.2	-3.588	3.786	4.607	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15-/m0/s1	LHYHMMRYTDARSZ-PPWQZUPISA-N	CC(C)[C@@H]1CC[C@@](C)(C2CCC(=CC12)C)O
NPC131770	3-Hydroxylauric Acid	(3R)-3-hydroxydodecanoic acid	CHEMBL1233457	5312804	216.17	-3.096	1.767	3.586	3.0	2.0	57.53	10.0	0.0	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1	MUCMKTPAZLSKTL-LLVKDONJSA-N	CCCCCCCCC[C@H](CC(=O)O)O
NPC131774	NXDAIOXOYYWGCB-UHFFFAOYSA-N	n.a.	n.a.	5315215	798.42	-4.544	3.038	3.208	13.0	2.0	158.78	10.0	8.0	InChI=1S/C45H58N4O9/c1-7-27-25-48(26-50)22-17-30-29-12-9-10-13-32(29)46-36(30)43(40(53)57-5,19-16-34(27)51)28-14-15-33-31(24-28)44-20-23-49-21-11-18-42(8-2,38(44)49)35(37(52)56-4)45(55,41(54)58-6)39(44)47(33)3/h9-13,18,26-28,35,38-39,46,55H,7-8,14-17,19-25H2,1-6H3	NXDAIOXOYYWGCB-UHFFFAOYSA-N	CCC1CN(CCc2c3ccccc3[nH]c2C(CCC1=O)(C1CCC2=C(C1)C13CCN4CC=CC(CC)(C(C(=O)OC)C(C3N2C)(C(=O)OC)O)C14)C(=O)OC)C=O
NPC131782	(-)-Mammea B/Bb	5,7-dihydroxy-8-[(2S)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)-4-propylchromen-2-one	CHEMBL1689184	53320112	372.19	-4.249	3.737	5.856	5.0	2.0	87.74	7.0	2.0	InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3/t13-/m0/s1	FSOGIJPGPZWNGO-ZDUSSCGKSA-N	CCCc1cc(=O)oc2c1c(c(CC=C(C)C)c(c2C(=O)[C@@H](C)CC)O)O
NPC131788	IIEOCQLKEFBZIS-MLPAPPSSSA-N	n.a.	n.a.	6441003	496.17	-4.656	3.418	3.125	9.0	0.0	98.75	6.0	5.0	InChI=1S/C27H28O9/c1-6-13(2)26(28)36-23-16-10-20-19(34-12-35-20)9-15(16)22-14(7-17-18(23)11-33-27(17)29)8-21(30-3)24(31-4)25(22)32-5/h6,8-10,17-18,23H,7,11-12H2,1-5H3/b13-6-	IIEOCQLKEFBZIS-MLPAPPSSSA-N	C/C=C(/C)\C(=O)OC1c2cc3c(cc2-c2c(CC4C1COC4=O)cc(c(c2OC)OC)OC)OCO3
NPC131789	FMRTWLQPHKKGQW-UHFFFAOYSA-N	n.a.	n.a.	5316289	139.06	-1.267	0.607	0.311	3.0	0.0	38.66	0.0	2.0	InChI=1S/C7H9NO2/c9-6-2-1-5-3-10-4-8-7(5)6/h8H,1-4H2	FMRTWLQPHKKGQW-UHFFFAOYSA-N	C1CC(=O)C2=C1COCN2
NPC131805	FXCIQPDJVYFUQG-ACAGNQJTSA-N	n.a.	n.a.	6430906	264.14	-2.27	1.137	1.343	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5-	FXCIQPDJVYFUQG-ACAGNQJTSA-N	Cc1ccc(cc1)C(C)CC/C=C(/C)\CO
NPC131809	FBKJBTAHNUQRBX-UHFFFAOYSA-N	n.a.	n.a.	5316836	668.28	-3.71	2.011	6.664	12.0	7.0	211.28	12.0	3.0	InChI=1S/C36H44O12/c1-13(2)25(37)22-31(43)20(11-18-28(40)16(7)35(47-9)23(33(18)45)26(38)14(3)4)30(42)21(32(22)44)12-19-29(41)17(8)36(48-10)24(34(19)46)27(39)15(5)6/h13-15,40-46H,11-12H2,1-10H3	FBKJBTAHNUQRBX-UHFFFAOYSA-N	CC(C)C(=O)c1c(c(Cc2c(c(C)c(c(C(=O)C(C)C)c2O)OC)O)c(c(Cc2c(c(C)c(c(C(=O)C(C)C)c2O)OC)O)c1O)O)O
NPC131810	DAZNOIJJVKASGS-SSDOTTSWSA-N	n.a.	n.a.	76961479	132.1	-3.019	3.592	3.434	0.0	0.0	0.0	4.0	0.0	InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1	DAZNOIJJVKASGS-SSDOTTSWSA-N	CCCCC[C@@H](C)S
NPC131813	3Beta,18-Dihydroxylabda-8(17),13-Dien-15,16-Olide	3-[2-[(1S,4aR,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one	CHEMBL2333385	71576915	334.21	-3.809	3.333	3.04	4.0	3.0	73.83	4.0	3.0	InChI=1S/C20H30O4/c1-13-4-7-16-19(2,9-8-17(22)20(16,3)12-21)15(13)6-5-14-10-18(23)24-11-14/h10,15-17,21-22H,1,4-9,11-12H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1	KKFRLYZLIKHVCA-NDLGOLERSA-N	C=C1CC[C@@H]2[C@](C)(CC[C@@H]([C@@]2(C)CO)O)[C@H]1CCC1=CC(=O)OC1
NPC131824	(23S)-17Alpha,23-Epoxy-29-Hydroxy-3Beta-[(O-Alpha-L-Rhamnopyranosyl-(1->2)-O-Beta-D-Glucopyranosyl-(1->2)-O-Alpha-L-Arabinopyranosyl-(1->6)-Beta-D-Glucopyranosyl)Oxy]-27-Norlanost-8-En-24-One	1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one	CHEMBL486617	21632991	1060.55	-3.265	0.383	0.969	22.0	12.0	342.9	13.0	9.0	InChI=1S/C52H84O22/c1-8-26(55)28-17-22(2)52(74-28)16-15-50(6)25-9-10-31-48(4,24(25)11-14-51(50,52)7)13-12-32(49(31,5)21-54)71-45-41(65)38(62)36(60)30(70-45)20-67-46-42(34(58)27(56)19-66-46)73-47-43(39(63)35(59)29(18-53)69-47)72-44-40(64)37(61)33(57)23(3)68-44/h22-23,27-47,53-54,56-65H,8-21H2,1-7H3/t22-,23+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+/m1/s1	HSEIJEWAYARWCQ-QWCYNRMUSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC131833	BVHBMPTTZTZCCL-ROUUACIJSA-N	n.a.	n.a.	102283772	316.13	-3.121	2.211	2.165	5.0	5.0	101.15	6.0	2.0	InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1	BVHBMPTTZTZCCL-ROUUACIJSA-N	C=CCc1ccc(c(c1)c1cc(ccc1O)[C@@H]([C@H](CO)O)O)O
NPC131840	Sphaeropsidin C	(4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid	CHEMBL1934132	10544575	332.2	-4.071	2.066	2.839	4.0	2.0	74.6	2.0	3.0	InChI=1S/C20H28O4/c1-5-18(4)9-10-20(24)13(12-18)14(21)11-15-17(2,3)7-6-8-19(15,20)16(22)23/h5,12,15,24H,1,6-11H2,2-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1	VIDNIVWPSMVGJV-MVJPYGJCSA-N	C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O)O
NPC131852	ZCTBULGQERTBEG-YWEYNIOJSA-N	n.a.	n.a.	5317139	206.09	-3.187	3.028	3.142	3.0	1.0	45.9	2.0	3.0	InChI=1S/C12H14O3/c1-2-3-4-8-7-5-6-9-11(14-9)10(7)12(13)15-8/h4,9,11H,2-3,5-6H2,1H3/b8-4-	ZCTBULGQERTBEG-YWEYNIOJSA-N	CCC/C=C\1/C2=C(C3C(CC2)O3)C(=O)O1
NPC131862	AAWYBWDUDOICBF-CHWSQXEVSA-N	n.a.	CHEMBL2047184	n.a.	618.17	-7.873	2.584	6.019	12.0	2.0	164.12	10.0	6.0	InChI=1S/C33H30O12/c1-12(44-14(3)34)7-16-22-23-17(8-13(2)45-15(4)35)33(41-6)31(39)25-19(37)10-21-27(29(23)25)26-20(42-11-43-21)9-18(36)24(28(22)26)30(38)32(16)40-5/h9-10,12-13,36-37H,7-8,11H2,1-6H3/t12-,13-/m1/s1	AAWYBWDUDOICBF-CHWSQXEVSA-N	COC1=C(C[C@H](OC(=O)C)C)c2c3C(=C(OC)C(=O)c4c3c3c5c2c(C1=O)c(O)cc5OCOc3cc4O)C[C@H](OC(=O)C)C
NPC131866	Smiranicin	3-[(3R)-3,4-dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol	CHEMBL498724	11099439	326.12	-4.766	3.494	4.073	5.0	1.0	61.06	3.0	4.0	InChI=1S/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3/t12-/m0/s1	DGWRIGGEKQHRTA-LBPRGKRZSA-N	COc1ccc([C@H]2Cc3ccc4c(cco4)c3OC2)c(c1O)OC
NPC131868	4'-Methoxymagnaledehyde B	(E)-3-[4-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)phenyl]prop-2-enal	CHEMBL401106	23657448	294.13	-4.669	3.622	4.478	3.0	1.0	46.53	6.0	2.0	InChI=1S/C19H18O3/c1-3-5-16-13-15(8-10-19(16)22-2)17-12-14(6-4-11-20)7-9-18(17)21/h3-4,6-13,21H,1,5H2,2H3/b6-4+	GZEHOGWVYRVLOJ-GQCTYLIASA-N	O=C/C=C/c1ccc(c(c1)c1ccc(c(c1)CC=C)OC)O
NPC131872	Tupipregnenolone	1-[(1R,3S,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone	CHEMBL457754	11823713	330.22	-3.792	2.779	2.683	3.0	2.0	57.53	1.0	4.0	InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h4,6,14-15,17-19,23-24H,5,7-11H2,1-3H3/t14-,15-,17-,18-,19+,20+,21-/m0/s1	POQLDVULDKRFNY-ZCRVARCLSA-N	O[C@@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C
NPC131874	Tremulacin	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate	CHEMBL462996	442544	528.16	-3.572	1.74	2.114	11.0	4.0	169.05	10.0	4.0	InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1	RCKCYCDBDYUIGM-LFMHJWGUSA-N	OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1
NPC131877	VPQWOQSQAVBHEV-VKEQRZPTSA-N	n.a.	n.a.	56940673	434.12	-3.928	0.198	0.515	10.0	7.0	177.14	3.0	4.0	InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14?,17+,18?,19-,21-/m0/s1	VPQWOQSQAVBHEV-VKEQRZPTSA-N	c1cc(ccc1[C@@H]1CC(=O)c2c(cc(c(c2O1)[C@H]1[C@H](C([C@@H](C(CO)O1)O)O)O)O)O)O
NPC131880	MXFFJXRREUVQOP-UHFFFAOYSA-N	n.a.	n.a.	131851706	256.07	-3.549	2.073	2.434	4.0	2.0	70.67	1.0	3.0	InChI=1S/C15H12O4/c1-7-6-19-15-8(2)13(17)14(18)11-9(5-16)3-4-10(7)12(11)15/h3-4,6,16H,5H2,1-2H3	MXFFJXRREUVQOP-UHFFFAOYSA-N	CC1=COC2=C(C)C(=O)C(=O)c3c(ccc1c23)CO
NPC131885	Gamma-Fagarine	4,8-dimethoxyfuro[2,3-b]quinoline	CHEMBL252925	107936	229.07	-3.597	3.012	2.864	4.0	0.0	44.49	2.0	3.0	InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3	KFBCTNNQFGONHB-UHFFFAOYSA-N	COc1cccc2c1nc1c(cco1)c2OC
NPC13189	VYFYLNYHNATVII-DPKKQBJLSA-N	n.a.	n.a.	11968386	886.46	-3.185	-0.051	0.501	18.0	10.0	276.14	8.0	9.0	InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)13-24-22-6-5-20-11-21(47)12-29(43(20,4)23(22)8-9-42(24,30)3)59-41-38(34(52)32(50)27(14-45)58-41)61-40-36(54)37(33(51)28(15-46)57-40)60-39-35(53)31(49)25(48)17-55-39/h5,18-19,21-41,45-54H,6-17H2,1-4H3/t18-,19-,21+,22?,23?,24?,25+,26?,27+,28+,29+,30?,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44?/m0/s1	VYFYLNYHNATVII-DPKKQBJLSA-N	C[C@H]1CCC2([C@@H](C)C3C(CC4C5CC=C6C[C@H](C[C@H]([C@]6(C)C5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O2)OC1
NPC131890	QAAYWVNRGVTWRB-URHJFWJQSA-N	n.a.	n.a.	n.a.	389.22	-3.523	3.503	3.962	6.0	1.0	72.14	2.0	5.0	InChI=1S/C22H31NO5/c1-11-9-17(27-21(11)24)14-6-7-15-19-13(3)20(18-10-12(2)22(25)28-18)26-16(19)5-4-8-23(14)15/h10-11,13-20H,4-9H2,1-3H3/t11-,13-,14-,15-,16+,17-,18-,19+,20-/m0/s1	QAAYWVNRGVTWRB-URHJFWJQSA-N	C[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@H]4[C@H](C)[C@@H]([C@@H]5C=C(C)C(=O)O5)O[C@@H]4CCCN23)OC1=O
NPC13190	UWZBWGTWUAQHLK-FWDMDKSGSA-N	n.a.	CHEMBL454690	15719625	560.33	-4.607	3.077	2.788	8.0	4.0	117.84	2.0	7.0	InChI=1S/C32H48O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)13-22-20-6-5-18-11-19(33)12-25(31(18,4)21(20)8-9-30(22,26)3)39-29-28(36)27(35)23(34)15-37-29/h5,17,19-29,33-36H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32+/m0/s1	UWZBWGTWUAQHLK-FWDMDKSGSA-N	O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C
NPC131901	XKIFTXQTBJZSEZ-UXHICEINSA-N	n.a.	n.a.	n.a.	222.2	-4.753	3.96	3.979	1.0	1.0	20.23	0.0	3.0	InChI=1S/C23H25NO6/c1-12-17-14(6-7-15(25-3)21(17)26-4)20(30-12)19-18-13(8-9-24(19)2)10-16-22(23(18)27-5)29-11-28-16/h6-7,10,19-20H,1,8-9,11H2,2-5H3/t19-,20+/m1/s1	XKIFTXQTBJZSEZ-UXHICEINSA-N	C=C1c2c(ccc(c2OC)OC)[C@@H]([C@H]2c3c(CCN2C)cc2c(c3OC)OCO2)O1
NPC131903	Maoecrystal J	n.a.	CHEMBL1641879	53317860	448.21	-3.886	1.029	1.251	8.0	2.0	119.36	5.0	6.0	InChI=1S/C24H32O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1	SLUROFCVEYCYDJ-MIWKWXCYSA-N	C=C1[C@@H]2CC[C@H]3[C@@]45CC[C@@H]([C@@](C)(COC(=O)C)[C@H]5[C@@H]([C@]([C@]3(C2)C1=O)(O)OC4)O)OC(=O)C
NPC131905	Vitrofolal C	2,7-dihydroxy-1,9,10-trimethoxy-7H-benzo[c]fluorene-6-carbaldehyde	CHEMBL515799	10361525	366.11	-6.079	2.647	3.255	6.0	2.0	85.22	4.0	4.0	InChI=1S/C21H18O6/c1-25-15-7-12-13(8-16(15)26-2)20(24)17-11(9-22)6-10-4-5-14(23)21(27-3)18(10)19(12)17/h4-9,20,23-24H,1-3H3	NFTOWXYLSPBKQL-UHFFFAOYSA-N	COc1cc2c(cc1OC)C(c1c2c2c(cc1C=O)ccc(c2OC)O)O
NPC131906	YHWNASRGLKJRJJ-UHFFFAOYSA-M	n.a.	n.a.	25201555	340.13	-3.504	3.193	4.547	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/p-1	YHWNASRGLKJRJJ-UHFFFAOYSA-M	CC(=CCc1c(cc2c(C(=O)CC(c3ccc(cc3)[O-])O2)c1O)O)C
NPC13192	MJVCVFLQZLVCHG-PNLZDCPESA-N	n.a.	n.a.	77050709	400.15	-4.435	3.251	3.382	7.0	1.0	83.45	7.0	4.0	InChI=1S/C22H24O7/c1-13(23)26-11-17-16(7-14-3-5-18(24)20(8-14)25-2)10-27-22(17)15-4-6-19-21(9-15)29-12-28-19/h3-6,8-9,16-17,22,24H,7,10-12H2,1-2H3/t16-,17-,22+/m0/s1	MJVCVFLQZLVCHG-PNLZDCPESA-N	CC(=O)OC[C@H]1[C@@H](Cc2ccc(c(c2)OC)O)CO[C@@H]1c1ccc2c(c1)OCO2
NPC13193	Luciamin	n.a.	CHEMBL2270326	76308727	1062.52	-2.625	1.153	0.75	23.0	13.0	355.29	11.0	10.0	InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-42(74-51)34(58)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-47-44(73-45-38(62)35(59)31(55)21(3)66-45)40(64)41(28(17-54)70-47)71-48-43(37(61)33(57)27(16-53)69-48)72-46-39(63)36(60)32(56)26(15-52)68-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,44+,45-,46-,47+,48-,49-,50+,51+/m0/s1	QGOHEFZIBCRWRE-NPXWBSKESA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4[C@@H](O)[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC131940	2,3,5-Tribromo-6-(3,5-Dibromo-2-Methoxyphenoxy)Phenol	2,3,5-tribromo-6-(3,5-dibromo-2-methoxyphenoxy)phenol	CHEMBL219780	11978697	605.63	-7.422	2.792	6.301	3.0	1.0	38.69	3.0	2.0	InChI=1S/C13H7Br5O3/c1-20-12-7(16)2-5(14)3-9(12)21-13-8(17)4-6(15)10(18)11(13)19/h2-4,19H,1H3	FNTANFZTPSDZRK-UHFFFAOYSA-N	COc1c(cc(cc1Oc1c(cc(c(c1O)Br)Br)Br)Br)Br
NPC131945	WHJBIIXSULJQSV-RUFKCCSMSA-N	n.a.	n.a.	102073802	412.21	-1.989	1.186	1.031	8.0	4.0	125.68	3.0	4.0	InChI=1S/C21H32O8/c1-9-11-6-12-10(2)13(4-5-21(12,3)7-14(11)27-19(9)26)28-20-18(25)17(24)16(23)15(8-22)29-20/h9,11-18,20,22-25H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+,16+,17-,18+,20+,21+/m0/s1	WHJBIIXSULJQSV-RUFKCCSMSA-N	C[C@H]1[C@H]2C[C@H]3C(=C)[C@H](CC[C@]3(C)C[C@H]2OC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC131946	KSIQCBVUTKCESV-LLVKDONJSA-N	n.a.	n.a.	12634601	374.14	-3.588	2.59	3.26	7.0	0.0	92.04	6.0	3.0	InChI=1S/C12H24O/c1-4-5-6-7-8-9-10-11(2)12(3)13/h11H,4-10H2,1-3H3/t11-/m1/s1	KSIQCBVUTKCESV-LLVKDONJSA-N	CCCCCCCC[C@@H](C)C(=O)C
NPC131948	RPQMMYCOKKAFTQ-IMQVEDSNSA-N	n.a.	n.a.	n.a.	238.12	-2.38	1.881	2.227	4.0	3.0	73.83	3.0	2.0	InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3/b10-5+/t9-,12+/m1/s1	RPQMMYCOKKAFTQ-IMQVEDSNSA-N	CCCC/C=C/1\C2=C([C@H]([C@@H](CC2)O)O)C(=O)O1
NPC131955	YHNNDIILNMXEKJ-KYPFXXDHSA-N	n.a.	n.a.	n.a.	352.12	-4.679	2.779	2.745	6.0	1.0	61.03	2.0	5.0	InChI=1S/C21H28O4/c1-14-11-17(22)12-20(3)18(14)6-5-15(2)21(20,19(23)24-4)9-7-16-8-10-25-13-16/h8,10-11,13,15,18H,5-7,9,12H2,1-4H3/t15-,18+,20+,21+/m1/s1	YHNNDIILNMXEKJ-KYPFXXDHSA-N	CC1=CC(=O)C[C@@]2(C)[C@H]1CC[C@@H](C)[C@@]2(CCc1ccoc1)C(=O)OC
NPC131957	BUOJWHRWJNBBQB-VJBWXMMDSA-N	n.a.	n.a.	10919263	517.1	-3.967	1.083	1.659	11.0	9.0	203.16	7.0	4.0	InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2/t21-,22+,23+/m1/s1	BUOJWHRWJNBBQB-VJBWXMMDSA-N	c1cc(c(cc1[C@@H]1[C@@H]([C@H](c2c(cc(cc2O1)O)O)SCCN)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC131966	Euphorbiaproliferin I	n.a.	CHEMBL1927838	56601463	654.3	-4.824	2.872	4.484	11.0	0.0	140.73	12.0	6.0	InChI=1S/C36H46O11/c1-9-25(40)45-28-18(2)16-36(47-21(5)39)27(28)30(44-20(4)38)35-17-42-34(8,32(36)46-31(41)22-13-11-10-12-14-22)29(35)26-23(33(26,6)7)15-24(35)43-19(3)37/h10-14,18,23-24,26-30,32H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,32+,34+,35+,36+/m0/s1	RYJRDCDFSSCHGB-DXJVOVDISA-N	CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H]([C@]13CO[C@](C)([C@@H]3[C@@H]3[C@H](C[C@H]1OC(=O)C)C3(C)C)[C@H]2OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC131969	OSOKHVIUAUBKGK-UHFFFAOYSA-N	n.a.	n.a.	n.a.	627.38	-4.343	2.538	2.314	9.0	2.0	106.92	8.0	7.0	InChI=1S/C36H53NO8/c1-33-24(38)12-13-25(42-4)35(40)18-22(28(33)31(35)45-32(39)21-10-8-7-9-11-21)36-23-19-37(2)17-16-34(20-41-3,15-14-26(36)43-5)30(36)29(44-6)27(23)33/h7-11,22-31,38,40H,12-20H2,1-6H3	OSOKHVIUAUBKGK-UHFFFAOYSA-N	CC12C(CCC(C3(CC(C2C3OC(=O)c2ccccc2)C23C4CN(C)CCC(CCC2OC)(COC)C3C(C14)OC)O)OC)O
NPC131970	VPJVJMGXZXEERF-BTKLOSLWSA-N	n.a.	n.a.	n.a.	440.15	-4.38	2.776	3.738	8.0	3.0	126.43	5.0	4.0	InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12+/t17-,18+,19-/m0/s1	VPJVJMGXZXEERF-BTKLOSLWSA-N	C/C/1=C\CC/C(=C/C[C@@H](/C(=C/[C@@H]2[C@H](CC1)C2(C)C)/C=O)O)/C
NPC131981	Camphor	(1R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one	CHEMBL504760	159055	152.12	-3.537	2.53	2.587	1.0	0.0	17.07	0.0	2.0	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1	DSSYKIVIOFKYAU-XCBNKYQSSA-N	O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C
NPC1320	GCHNQYKYNHGZKM-UHFFFAOYSA-N	n.a.	n.a.	10613704	294.09	-5.598	3.504	4.269	4.0	2.0	58.92	2.0	4.0	InChI=1S/C18H14O4/c1-21-17-11-5-6-12-16-10(8-14(20)18(12)22-2)4-3-9(15(11)16)7-13(17)19/h3-8,19-20H,1-2H3	GCHNQYKYNHGZKM-UHFFFAOYSA-N	COc1c2ccc3c4c(ccc(cc1O)c24)cc(c3OC)O
NPC132004	PSEVENSSBONHMB-RVZDJMTFSA-N	n.a.	n.a.	n.a.	596.47	-5.071	4.678	8.134	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-12-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-14-11-9-7-6-8-10-13-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32-,33-,34-/m0/s1	PSEVENSSBONHMB-RVZDJMTFSA-N	CCCCCCC[C@H]([C@H](CC[C@@H]([C@@H]1CC[C@@H](CCCCCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O1)O)O)O
NPC132016	QPZAADXWHDZNFP-PVDPLZRQSA-N	n.a.	n.a.	101661275	498.37	-6.098	4.751	6.425	4.0	0.0	55.9	6.0	5.0	InChI=1S/C32H50O4/c1-19(18-23(35-20(2)33)27-29(5,6)36-27)21-12-16-31(8)22(21)10-11-25-30(7)15-14-26(34)28(3,4)24(30)13-17-32(25,31)9/h19,23-25,27H,10-18H2,1-9H3/t19-,23+,24+,25+,27-,30+,31+,32+/m1/s1	QPZAADXWHDZNFP-PVDPLZRQSA-N	C[C@H](C[C@@H]([C@@H]1C(C)(C)O1)OC(=O)C)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
NPC132017	QCWGXSMEFJNABK-MQJGTCBASA-N	n.a.	n.a.	n.a.	544.38	-4.374	3.324	3.837	6.0	1.0	97.74	8.0	4.0	InChI=1S/C33H52O6/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(37)33(8)21(18-34)29(20(4)35)23(16-26(32)33)39-28(38)15-22(36)19(2)3/h18-19,21-26,29,36H,9-17H2,1-8H3/t21-,22+,23+,24-,25+,26-,29-,30-,31-,32+,33+/m0/s1	QCWGXSMEFJNABK-MQJGTCBASA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC(=O)[C@]2(C)[C@@H](C=O)[C@H](C(=O)C)[C@@H](C[C@@H]12)OC(=O)C[C@H](C(C)C)O
NPC132019	RRWWOGBAGLECDQ-PFYZNABBSA-N	n.a.	n.a.	101630649	446.3	-4.768	3.543	4.366	5.0	3.0	79.15	0.0	6.0	InChI=1S/C27H42O5/c1-16-7-12-25(31-15-16)17(2)27(30)24(4)11-9-21-20(22(24)14-26(27,29)32-25)6-5-18-13-19(28)8-10-23(18,21)3/h5,16-17,19-22,28-30H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25-,26+,27+/m1/s1	RRWWOGBAGLECDQ-PFYZNABBSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@@]3([C@@]4(C)CC[C@H]5[C@@H](CC=C6C[C@H](CC[C@]56C)O)[C@@H]4C[C@]3(O)O2)O)OC1
NPC132022	KDMNJNSCPQVDIN-JYBDQZIRSA-N	n.a.	n.a.	56601653	914.52	-4.011	2.85	2.469	17.0	11.0	277.91	9.0	8.0	InChI=1S/C47H78O17/c1-42(2)14-15-47(21-50)23(16-42)22-8-9-28-44(5)12-11-30(43(3,4)27(44)10-13-45(28,6)46(22,7)17-29(47)51)63-41-38(64-40-37(58)35(56)32(53)25(19-49)61-40)33(54)26(20-59-41)62-39-36(57)34(55)31(52)24(18-48)60-39/h8,23-41,48-58H,9-21H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1	KDMNJNSCPQVDIN-JYBDQZIRSA-N	CC1(C)CC[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC132043	NIPLIJLVGZCKMP-UHFFFAOYSA-M	n.a.	n.a.	10042	86.1	0.183	-1.447	-2.036	1.0	0.0	0.0	1.0	0.0	InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1	NIPLIJLVGZCKMP-UHFFFAOYSA-M	C=C[N+](C)(C)C.[OH-]
NPC132051	JUWUWIGZUVEFQB-SQLBVSGCSA-N	n.a.	n.a.	6427102	196.15	-3.234	3.405	3.571	2.0	0.0	26.3	2.0	2.0	InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1	JUWUWIGZUVEFQB-SQLBVSGCSA-N	CC(=O)O[C@@H]1C(C)(C)C2CCC1(C)C2
NPC132054	13-Acetoxy-14-Oxocacalohastin	[(5S)-4-formyl-9-methoxy-5-methyl-5,6-dihydrobenzo[f][1]benzofuran-3-yl]methyl acetate	CHEMBL463710	44566461	314.12	-4.442	3.157	3.739	5.0	0.0	65.74	5.0	3.0	InChI=1S/C18H18O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h4,6-7,9-10H,5,8H2,1-3H3/t10-/m0/s1	URGRYLWWOSDITP-JTQLQIEISA-N	O=Cc1c2[C@@H](C)CC=Cc2c(c2c1c(COC(=O)C)co2)OC
NPC132055	YSIOQAHEYOPUET-TUWWJJECSA-N	n.a.	n.a.	5315544	465.27	-3.594	1.239	0.915	8.0	2.0	89.85	5.0	7.0	InChI=1S/C25H39NO7/c1-5-26-9-23(10-29-2)7-6-14(27)24-13-8-12-17(28)15(13)25(22(18(12)30-3)32-11-33-25)16(21(24)26)19(31-4)20(23)24/h12-22,27-28H,5-11H2,1-4H3/t12?,13?,14?,15?,16?,17?,18-,19?,20-,21?,22-,23+,24?,25-/m1/s1	YSIOQAHEYOPUET-TUWWJJECSA-N	CCN1C[C@@]2(CCC(C34C5CC6C(C5[C@@]5(C(C([C@H]23)OC)C14)[C@@H]([C@@H]6OC)OCO5)O)O)COC
NPC13206	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	n.a.	n.a.	5282593	275.15	-1.554	0.887	1.053	4.0	1.0	49.77	4.0	3.0	InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15?	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(c1ccccc1)O
NPC132060	RMMDUVXDOCBRSC-OSXSXUCASA-N	n.a.	n.a.	102135970	318.22	-4.521	3.86	3.699	3.0	0.0	51.21	4.0	2.0	InChI=1S/C20H30O3/c1-12(2)8-16(21)9-13(3)15-6-7-20(5)17(11-15)14(4)10-18(22)19(20)23/h8,10,13,15,17,19,23H,6-7,9,11H2,1-5H3/t13-,15+,17+,19-,20+/m1/s1	RMMDUVXDOCBRSC-OSXSXUCASA-N	CC(=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](C1)C(=CC(=O)[C@H]2O)C)C
NPC132065	MTSNNQKEEOCXOZ-AWEZNQCLSA-N	n.a.	n.a.	n.a.	218.13	-4.026	2.432	2.789	2.0	1.0	37.3	1.0	2.0	InChI=1S/C14H18O2/c1-9(2)14(16)7-6-13(15)11-5-4-10(3)8-12(11)14/h4-5,8-9,16H,6-7H2,1-3H3/t14-/m0/s1	MTSNNQKEEOCXOZ-AWEZNQCLSA-N	CC(C)[C@]1(CCC(=O)c2ccc(C)cc12)O
NPC132078	(-)-Centrolobol	4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol	CHEMBL462922	11771038	300.17	-3.7	3.421	3.648	3.0	3.0	60.69	8.0	2.0	InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2/t17-/m1/s1	UYJAYWZGEZOHRU-QGZVFWFLSA-N	C(CC[C@H](CCc1ccc(cc1)O)O)Cc1ccc(cc1)O
NPC132080	Polianthoside B	n.a.	CHEMBL502761	11205590	1196.58	-2.519	0.718	-0.692	27.0	15.0	414.21	14.0	11.0	InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-51-42(69)39(66)36(63)30(15-57)75-51)82-52-44(71)46(37(64)31(16-58)76-52)80-49-41(68)35(62)28(61)20-72-49/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1	LVZUXSZGFZQWGJ-WFSGAHTASA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O2)OC1
NPC132087	YNYCMZUNOUODED-LZJOJEPKSA-N	n.a.	n.a.	n.a.	914.49	-3.574	2.669	2.846	18.0	10.0	283.98	9.0	8.0	InChI=1S/C46H74O18/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)50)61-39-34(55)36(31(52)25(18-47)60-39)62-37-33(54)35(24(49)20-58-37)63-64-38-32(53)30(51)23(48)19-59-38/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)/t22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38-,39-,43+,44-,45-,46-/m1/s1	YNYCMZUNOUODED-LZJOJEPKSA-N	CC1(C)CC[C@]2([C@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)OO[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)C(=O)O
NPC132088	RVANPUKYRWGEGO-DYSPHRFESA-N	n.a.	n.a.	n.a.	594.45	-4.569	5.479	5.662	7.0	5.0	119.61	9.0	5.0	InChI=1S/C35H62O7/c1-7-22(20(2)3)9-8-21(4)25-10-11-26-24-13-17-35(40)18-23(12-16-34(35,6)27(24)14-15-33(25,26)5)41-32-31(39)30(38)29(37)28(19-36)42-32/h20-32,36-40H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,35-/m1/s1	RVANPUKYRWGEGO-DYSPHRFESA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C(C)C
NPC132097	ZKTMLINFIQCERN-QGZVFWFLSA-O	n.a.	n.a.	5274587	314.18	0.452	2.79	-1.08	4.0	2.0	49.69	3.0	3.0	InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1	ZKTMLINFIQCERN-QGZVFWFLSA-O	C[N+]1(C)CCc2cc(c(cc2[C@H]1Cc1ccc(cc1)O)OC)O
NPC132098	DOOSGBSANNYKHN-AKGADZGASA-N	n.a.	n.a.	n.a.	854.64	-4.981	5.45	9.344	6.0	2.0	96.36	26.0	3.0	InChI=1S/C56H86O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-51(59)61-48-40-53(8,9)56(55(11,41-48)62-56)42-49(58)46(5)34-28-33-44(3)30-26-25-29-43(2)31-27-32-45(4)36-37-50-52(6,7)38-47(57)39-54(50,10)60/h25-34,36,47-48,57,60H,12-24,35,38-42H2,1-11H3/b26-25+,31-27+,33-28+,43-29+,44-30+,45-32+,46-34+/t37-,47-,48-,54+,55+,56-/m0/s1	DOOSGBSANNYKHN-AKGADZGASA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)[C@@]2(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C3C(C)(C)C[C@@H](C[C@@]3(C)O)O)/C)/C)[C@@](C)(C1)O2
NPC1321	Ethylgallate	ethyl 3,4,5-trihydroxybenzoate	CHEMBL453196	13250	198.05	-1.408	0.976	1.56	5.0	3.0	86.99	3.0	1.0	InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3	VFPFQHQNJCMNBZ-UHFFFAOYSA-N	CCOC(=O)c1cc(O)c(c(c1)O)O
NPC132102	IHGKQRLXUYWOQB-OKLGQZCBSA-N	n.a.	n.a.	n.a.	374.37	-3.801	4.622	5.952	2.0	0.0	6.48	3.0	4.0	InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-/m1/s1	IHGKQRLXUYWOQB-OKLGQZCBSA-N	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C
NPC132111	(+/-)-Fukugiside	8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL503951	11968471	718.15	-5.337	1.111	2.884	16.0	10.0	277.27	6.0	7.0	InChI=1S/C36H30O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-11,25,29-30,32-34,36-42,44-45,47-48H,12H2/t25-,29?,30-,32+,33-,34?,36-/m1/s1	XUDCXSSDAZIAPT-YWYCBELZSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2C2C(Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC13212	PYLMCYQHBRSDND-VURMDHGXSA-N	n.a.	n.a.	10997035	126.1	-2.671	3.003	3.081	1.0	0.0	17.07	4.0	0.0	InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6-	PYLMCYQHBRSDND-VURMDHGXSA-N	CCC/C=C(/CC)\C=O
NPC132126	KTFAOIPNIQQKGY-JNMJKHHHSA-N	n.a.	n.a.	16105266	634.39	-3.745	4.928	6.957	7.0	4.0	124.29	5.0	6.0	InChI=1S/C39H54O7/c1-34(2)16-18-39(33(44)45)19-17-37(6)24(25(39)21-34)10-12-30-36(5)22-28(32(43)35(3,4)29(36)14-15-38(30,37)7)46-31(42)13-9-23-8-11-26(40)27(41)20-23/h8-11,13,20,25,28-30,32,40-41,43H,12,14-19,21-22H2,1-7H3,(H,44,45)/b13-9+/t25-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1	KTFAOIPNIQQKGY-JNMJKHHHSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)OC(=O)/C=C/c3ccc(c(c3)O)O)[C@@H]2C1)C(=O)O
NPC132131	CGZBLYYTRIVVTD-XLWJZTARSA-N	n.a.	n.a.	16217514	204.19	-5.677	4.649	5.025	0.0	0.0	0.0	1.0	3.0	InChI=1S/C15H24/c1-9(2)12-5-6-15(4)10(3)11-7-13(12)14(15)8-11/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m1/s1	CGZBLYYTRIVVTD-XLWJZTARSA-N	CC(C)[C@@H]1CC[C@]2(C)C(=C)[C@@H]3C[C@H]1[C@H]2C3
NPC132150	SWEUJTWPRYKNNX-DZEONHSJSA-N	n.a.	n.a.	13969554	442.38	-5.667	5.228	6.147	2.0	2.0	40.46	1.0	5.0	InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1	SWEUJTWPRYKNNX-DZEONHSJSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](C[C@H]([C@]43C)O)O)[C@@H]12
NPC132153	PXHNTRFQGHWVGX-ZQQZZLNPSA-N	n.a.	n.a.	101945296	988.56	-3.066	3.236	3.022	19.0	11.0	304.21	15.0	7.0	InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3/t25-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,47-,48+,49+,50-/m0/s1	PXHNTRFQGHWVGX-ZQQZZLNPSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC132158	ALECKIMNHVMLRG-DAOODQIHSA-N	n.a.	n.a.	n.a.	348.19	-2.036	-0.009	3.903	5.0	1.0	88.51	6.0	1.0	InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32+,33+,34+,35-,36+,37+,38-/m1/s1	ALECKIMNHVMLRG-DAOODQIHSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H](C=C2CCN3Cc4cc5c(cc4[C@H]1[C@H]23)OCO5)O)O)O)O
NPC13217	(2Z)-3,7-Dimethylocta-2,6-Dienenitrile	(2Z)-3,7-dimethylocta-2,6-dienenitrile	CHEMBL3188973	1551245	149.12	-3.909	2.838	3.629	1.0	0.0	23.79	3.0	0.0	InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7-	HLCSDJLATUNSSI-YFHOEESVSA-N	CC(=CCC/C(=C\C#N)/C)C
NPC132177	DRUQKRWRXOUEGS-NGERZBJRSA-N	n.a.	n.a.	11064813	250.08	-2.863	1.535	1.005	5.0	1.0	57.15	1.0	4.0	InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13-/m0/s1	DRUQKRWRXOUEGS-NGERZBJRSA-N	c1cc2c(cc1[C@@H]1[C@H]3CO[C@@H]([C@H]3CO1)O)OCO2
NPC13219	QIUJXSRLJRBVHI-UHFFFAOYSA-N	n.a.	n.a.	163749	422.17	-2.922	3.962	5.981	6.0	3.0	96.22	3.0	4.0	InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-11,18,26-28H,7,12H2,1-4H3	QIUJXSRLJRBVHI-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)C(COc12)c1ccc(cc1O)O)O)C
NPC132193	QDKYHUUIBQQMKZ-LNRKQCFISA-N	n.a.	n.a.	n.a.	1456.53	-3.258	4.167	9.746	25.0	0.0	262.11	28.0	12.0	InChI=1S/C81H84O25/c1-39(82)99-66-37-53-76(97-16)70(68-50-25-23-48(87-6)35-60(50)104-74(80(68)101-41(3)84)45-20-28-56(90-9)64(32-45)95-14)78(98-17)71(77(53)106-72(66)43-18-26-54(88-7)62(30-43)93-12)69-52-36-51(58(92-11)38-61(52)105-75(81(69)102-42(4)85)46-21-29-57(91-10)65(33-46)96-15)67-49-24-22-47(86-5)34-59(49)103-73(79(67)100-40(2)83)44-19-27-55(89-8)63(31-44)94-13/h18-36,38,66-69,72-75,79-81H,37H2,1-17H3/t66-,67+,68-,69+,72+,73+,74+,75+,79-,80-,81-/m0/s1	QDKYHUUIBQQMKZ-LNRKQCFISA-N	CC(=O)O[C@H]1Cc2c(c([C@@H]3c4ccc(cc4O[C@H](c4ccc(c(c4)OC)OC)[C@H]3OC(=O)C)OC)c(c([C@H]3c4cc(c(cc4O[C@H](c4ccc(c(c4)OC)OC)[C@H]3OC(=O)C)OC)[C@H]3c4ccc(cc4O[C@H](c4ccc(c(c4)OC)OC)[C@H]3OC(=O)C)OC)c2O[C@@H]1c1ccc(c(c1)OC)OC)OC)OC
NPC132198	ACQYLNJYSCYZAF-SQZQTGHLSA-N	n.a.	n.a.	n.a.	318.22	-2.908	2.882	3.131	3.0	1.0	49.83	5.0	2.0	InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20+/m1/s1	ACQYLNJYSCYZAF-SQZQTGHLSA-N	C=C(C)[C@@H](CC[C@]1(C)/C=C/C[C@@]2(C)[C@H](CC/C(=C\C1)/C=O)O2)O
NPC1322	KJONXKOVPUCDOU-FPEVPLQBSA-N	n.a.	n.a.	n.a.	2050.22	-2.176	1.006	2.036	58.0	32.0	965.74	15.0	16.0	InChI=1S/C88H66O58/c89-14-40-57(110)70(141-76(118)17-1-27(90)47(100)28(91)2-17)73(86(128)136-40)144-83(125)24-8-34(97)51(104)62(115)65(24)133-38-12-22-45(60(113)55(38)108)46-23-13-39(56(109)61(46)114)135-67-26(10-36(99)53(106)64(67)117)85(127)145-74-71(142-77(119)18-3-29(92)48(101)30(93)4-18)68-41(137-87(74)129)15-131-79(121)21-11-37(54(107)59(112)44(21)43-20(81(123)139-68)7-33(96)50(103)58(43)111)134-66-25(9-35(98)52(105)63(66)116)84(126)146-75-72(143-78(120)19-5-31(94)49(102)32(95)6-19)69(140-82(23)124)42(138-88(75)130)16-132-80(22)122/h1-13,40-42,57,68-75,86-117,128-130H,14-16H2/t40-,41-,42-,57-,68-,69-,70+,71+,72+,73-,74-,75-,86+,87+,88-/m1/s1	KJONXKOVPUCDOU-FPEVPLQBSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@@H]([C@@H]1OC(=O)c1cc(c(c(c1Oc1cc2c(-c3c4cc(c(c3O)O)Oc3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H]([C@H]5[C@@H](COC(=O)c6cc(c(c(c6-c6c(cc(c(c6O)O)O)C(=O)O5)O)O)Oc5c(cc(c(c5O)O)O)C(=O)O[C@@H]5[C@H]([C@@H]([C@@H](COC2=O)O[C@H]5O)OC4=O)OC(=O)c2cc(c(c(c2)O)O)O)O[C@@H]3O)OC(=O)c2cc(c(c(c2)O)O)O)c(c1O)O)O)O)O)O)O
NPC132205	LGSIUDXMEDKEPY-UHFFFAOYSA-N	n.a.	n.a.	5317590	352.26	-4.856	3.853	4.734	4.0	3.0	69.92	14.0	1.0	InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3	LGSIUDXMEDKEPY-UHFFFAOYSA-N	CCCCCCCCCC(CC(CCc1ccc(c(c1)OC)O)O)O
NPC132212	CGKAZAIWHLDXML-UHFFFAOYSA-N	n.a.	n.a.	44259708	360.08	-3.517	1.539	2.716	8.0	5.0	140.59	2.0	3.0	InChI=1S/C18H16O8/c1-6-12(21)7(2)16-11(13(6)22)15(24)18(25-3)17(26-16)8-4-9(19)14(23)10(20)5-8/h4-5,19-23H,1-3H3	CGKAZAIWHLDXML-UHFFFAOYSA-N	Cc1c(c(C)c2c(c1O)c(=O)c(c(c1cc(c(c(c1)O)O)O)o2)OC)O
NPC132222	CSVCGRYSLOYOMZ-JTQLQIEISA-N	n.a.	n.a.	91820221	286.08	-3.494	3.066	2.998	5.0	2.0	68.15	1.0	4.0	InChI=1S/C16H14O5/c17-11-2-1-9-3-10(7-19-14(9)4-11)12-5-15-16(6-13(12)18)21-8-20-15/h1-2,4-6,10,17-18H,3,7-8H2/t10-/m0/s1	CSVCGRYSLOYOMZ-JTQLQIEISA-N	c1cc(cc2c1C[C@@H](CO2)c1cc2c(cc1O)OCO2)O
NPC132235	DRLAPSKCRWHFCG-OMWLIWTLSA-N	n.a.	n.a.	n.a.	534.19	-1.535	-0.561	-0.332	14.0	11.0	258.06	7.0	3.0	InChI=1S/C23H34O14/c1-6(2)3-7(26)10-15(29)11(22-20(34)18(32)13(27)8(4-24)36-22)17(31)12(16(10)30)23-21(35)19(33)14(28)9(5-25)37-23/h6,8-9,13-14,18-25,27-35H,3-5H2,1-2H3/t8-,9-,13-,14-,18+,19+,20-,21-,22+,23+/m1/s1	DRLAPSKCRWHFCG-OMWLIWTLSA-N	CC(C)CC(=O)c1c(c(c(c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC132241	MZTXXUYQONWXTD-RRCQKJJWSA-N	n.a.	n.a.	102027798	278.12	-3.514	1.982	2.313	5.0	1.0	72.2	1.0	4.0	InChI=1S/C15H18O5/c1-8-5-10(16)6-14(2)11(9-3-4-18-7-9)19-13(17)12-15(8,14)20-12/h3-4,7-8,10-12,16H,5-6H2,1-2H3/t8-,10+,11+,12-,14+,15-/m1/s1	MZTXXUYQONWXTD-RRCQKJJWSA-N	C[C@@H]1C[C@@H](C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3[C@]12O3)O
NPC132243	1,5,8-Trimethylazuleno[6,5-B]Furan-2,6-Dione	1,5,8-trimethylazuleno[6,5-b]furan-2,6-dione	CHEMBL509212	10220385	240.08	-5.626	3.154	3.897	3.0	1.0	50.44	0.0	3.0	InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3	VNKUJZXHKKCWCV-UHFFFAOYSA-N	CC1=CC(=O)c2c1cc1c(cc2C)oc(=O)c1C
NPC132250	VGPJDICYWIEKOF-UUUCSUBKSA-N	n.a.	n.a.	10557787	938.1	-3.077	1.169	2.167	26.0	15.0	444.18	10.0	7.0	InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33(64-37(58)11-3-17(44)27(51)18(45)4-11)34-35(41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12)66-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)65-34)7-21(48)29(53)31(24)55/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1	VGPJDICYWIEKOF-UUUCSUBKSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@H]2[C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC132263	RXIZECQHNGXURN-UKTARXLSSA-N	n.a.	n.a.	101985700	260.25	-7.028	5.42	8.03	0.0	0.0	0.0	11.0	1.0	InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h9,11-13H,5-8H2,1-4H3/t11-,12+,13+,15-/m1/s1	RXIZECQHNGXURN-UKTARXLSSA-N	CC1=C[C@]23CC[C@@H]1C(C)(C)[C@@H]3CC[C@H]2C
NPC132266	XIJUWBZJJZLHAL-KGYABFSOSA-N	n.a.	n.a.	n.a.	550.17	-4.135	0.691	0.77	13.0	3.0	168.67	3.0	6.0	InChI=1S/C26H30O13/c1-3-11-12-5-7-32-21(30)16(12)24-35-10-15-19(37-22(11)38-24)17(27)18(28)25(36-15)39-23-13(4-2)26(31)6-8-33-20(29)14(26)9-34-23/h3-4,9,13,15,17-19,22-25,27-28,31H,2,5-8,10H2,1H3/t13-,15+,17+,18+,19+,22-,23-,24-,25-,26+/m0/s1	XIJUWBZJJZLHAL-KGYABFSOSA-N	CC=C1C2=C(C(=O)OCC2)[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]3[C@H](C=C)[C@@]4(CCOC(=O)C4=CO3)O)O)O)O[C@H]1O2
NPC132271	(+)-Hinokiresinol	4-[(1E,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol	CHEMBL199799	6438674	252.12	-2.951	3.545	3.781	2.0	2.0	40.46	4.0	2.0	InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m1/s1	VEAUNWQYYMXIRB-BOTMBNHJSA-N	C=C[C@@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O
NPC132273	XETUTQKAGGSZGX-QHJJRWCBSA-N	n.a.	n.a.	n.a.	664.12	-0.506	-1.755	-3.185	21.0	8.0	312.67	11.0	5.0	InChI=1S/C63H98O31/c1-24-45(90-51-42(77)36(71)31(70)22-83-51)41(76)44(79)52(84-24)92-49-48(87-27(4)68)46(86-26(3)67)25(2)85-55(49)94-57(82)62-15-14-58(5,6)18-29(62)28-10-11-34-59(7)19-30(69)50(61(9,56(80)81)35(59)12-13-60(34,8)63(28,23-66)17-16-62)93-54-47(40(75)38(73)33(21-65)89-54)91-53-43(78)39(74)37(72)32(20-64)88-53/h10,24-25,29-55,64-66,69-79H,11-23H2,1-9H3,(H,80,81)/t24-,25+,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47+,48-,49+,50-,51-,52-,53-,54-,55-,59+,60+,61-,62-,63-/m0/s1	XETUTQKAGGSZGX-QHJJRWCBSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](C)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)OC(=O)C)OC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC132282	SVEYZEHSSDWVFD-LLVKDONJSA-N	n.a.	n.a.	n.a.	954.1	-2.852	0.3	1.144	27.0	15.0	453.41	3.0	9.0	InChI=1S/C17H24O4/c1-10(2)7-6-8-11(3)14-9-15(19)12(4)17(16(14)20)21-13(5)18/h7,9,11,19-20H,6,8H2,1-5H3/t11-/m1/s1	SVEYZEHSSDWVFD-LLVKDONJSA-N	CC(=CCC[C@@H](C)c1cc(c(C)c(c1O)OC(=O)C)O)C
NPC132287	QOPUSVUZHPIYER-KTTBDGARSA-N	n.a.	n.a.	90467877	556.14	-5.931	3.057	4.247	10.0	5.0	162.98	4.0	6.0	InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30+,31-/m1/s1	QOPUSVUZHPIYER-KTTBDGARSA-N	COc1ccc(cc1)[C@@H]1[C@H]([C@@H]2C(=O)c3c(cc(cc3O[C@H]2c2ccc(cc2)O)O)O)C(=O)c2c(cc(cc2O1)O)O
NPC132300	UPZJANQVCYBAES-FMLDUCAJSA-N	n.a.	n.a.	24893812	696.28	-5.005	2.605	2.658	13.0	3.0	168.67	7.0	9.0	InChI=1S/C37H44O13/c1-31-17-46-25-26(31)34(22(16-21(31)38)48-24(39)12-11-19-9-7-6-8-10-19)18-47-36(44-5,29(40)43-4)28(34)32(2)27(25)50-33(3)20-15-23(37(32,33)42)49-30-35(20,41)13-14-45-30/h6-14,20-23,25-28,30,38,41-42H,15-18H2,1-5H3/b12-11+/t20?,21-,22+,23+,25?,26?,27?,28?,30+,31-,32-,33-,34?,35+,36?,37+/m1/s1	UPZJANQVCYBAES-FMLDUCAJSA-N	C[C@@]12COC3C2C2(COC(C2[C@@]2(C)C3O[C@]3(C)C4C[C@@H]([C@]23O)O[C@H]2[C@@]4(C=CO2)O)(C(=O)OC)OC)[C@H](C[C@H]1O)OC(=O)/C=C/c1ccccc1
NPC132304	Ginkolide B	n.a.	CHEMBL514432	6324617	424.14	-4.341	0.239	1.167	10.0	3.0	148.82	1.0	6.0	InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1	SQOJOAFXDQDRGF-MMQTXUMRSA-N	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
NPC132307	D-Valine	(2R)-2-azaniumyl-3-methylbutanoate	CHEMBL1232398	6971095;71563	117.08	-0.306	-0.757	-2.211	3.0	3.0	63.32	2.0	0.0	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1	KZSNJWFQEVHDMF-SCSAIBSYSA-N	N[C@@H](C(=O)O)C(C)C
NPC13231	RRCUGOXHKVXQMR-BMAZBURSSA-N	n.a.	n.a.	n.a.	912.4	-2.76	0.45	0.492	20.0	9.0	303.19	13.0	8.0	InChI=1S/C44H64O20/c1-19(47)58-37-35(63-40-36(31(51)27(49)18-57-40)64-39-34(54)33(53)32(52)28(15-45)61-39)29(16-46)62-41(38(37)59-20(2)48)60-23-7-10-42(3)22(14-23)5-6-26-25(42)8-11-43(4)24(9-12-44(26,43)55)21-13-30(50)56-17-21/h8,11,13,22-29,31-41,45-46,49,51-55H,5-7,9-10,12,14-18H2,1-4H3/t22-,23+,24-,25+,26-,27-,28-,29-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43-,44+/m1/s1	RRCUGOXHKVXQMR-BMAZBURSSA-N	CC(=O)O[C@@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1OC(=O)C)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C=C[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC132311	XSSFBGUVLPAGRS-HHTZHRADSA-N	n.a.	n.a.	11972313	814.29	-2.475	-0.318	0.015	20.0	10.0	302.44	16.0	5.0	InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-20(40)22(13-18)50-3)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)21(12-17)49-2/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1	XSSFBGUVLPAGRS-HHTZHRADSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)OC)O)O[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)O)O
NPC132315	FDABVSXGAMFQQH-XZWHSSHBSA-N	n.a.	n.a.	440585	596.29	-3.112	3.974	4.736	8.0	3.0	94.86	8.0	6.0	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1	FDABVSXGAMFQQH-XZWHSSHBSA-N	C[NH+]1CCc2cc(c(cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]1c2cc(c(cc2CC[NH+]1C)OC)O)O)OC
NPC132321	AJCLKMHOIJLHRB-HDAHUXPASA-N	n.a.	n.a.	n.a.	696.2	-4.084	3.643	6.26	10.0	8.0	180.3	4.0	9.0	InChI=1S/C42H32O10/c43-23-7-1-19(2-8-23)33-35-29(16-28(48)17-30(35)49)36-38-32(52-42(36)21-5-11-25(45)12-6-21)18-31-37(39(38)40(33)50)34(22-13-26(46)15-27(47)14-22)41(51-31)20-3-9-24(44)10-4-20/h1-18,33-34,36,40-50H/t33-,34+,36-,40-,41-,42+/m0/s1	AJCLKMHOIJLHRB-HDAHUXPASA-N	c1cc(ccc1[C@H]1c2c(cc(cc2O)O)[C@H]2c3c(cc4c([C@@H](c5cc(cc(c5)O)O)[C@H](c5ccc(cc5)O)O4)c3[C@H]1O)O[C@@H]2c1ccc(cc1)O)O
NPC132322	VDAVEASVPZDNQB-UHFFFAOYSA-N	n.a.	n.a.	28468	1242.59	-2.459	-1.829	-1.808	29.0	17.0	454.67	15.0	11.0	InChI=1S/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3	VDAVEASVPZDNQB-UHFFFAOYSA-N	CCCC(C)CCCC(C)CC
NPC132338	ULORBDMEFAYHRJ-NUJGCVRESA-N	n.a.	n.a.	86577186	274.19	-4.138	3.314	3.844	2.0	2.0	40.46	0.0	3.0	InChI=1S/C18H26O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h9-10,15-16,19-20H,5-8H2,1-4H3/t15-,16-,18+/m1/s1	ULORBDMEFAYHRJ-NUJGCVRESA-N	Cc1cc2CC[C@@H]3C(C)(C)[C@@H](CC[C@@]3(C)c2cc1O)O
NPC132339	ZYDTZHBLMHSFMI-BGZJRAGCSA-N	n.a.	n.a.	21605928	497.26	-3.653	2.127	2.12	10.0	6.0	157.94	11.0	3.0	InChI=1S/C25H39NO9/c1-13(34-25-23(32)22(31)20(29)17(12-27)35-25)8-6-4-5-7-9-15-10-11-16(28)19-18(15)21(30)24(33-3)14(2)26-19/h13,15,17,20,22-23,25,27,29,31-32H,4-12H2,1-3H3,(H,26,30)/t13-,15-,17+,20+,22-,23+,25+/m0/s1	ZYDTZHBLMHSFMI-BGZJRAGCSA-N	C[C@@H](CCCCCC[C@H]1CCC(=O)c2c1c(=O)c(c(C)[nH]2)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC13234	LWKYOCBKCDIMKI-LALPHHSUSA-N	n.a.	n.a.	n.a.	234.16	-4.966	3.939	4.365	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H22O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,15-/m1/s1	LWKYOCBKCDIMKI-LALPHHSUSA-N	CC1=C[C@@H]2C[C@@]3(CCOC3=O)C(C)(C)[C@@H]2CC1
NPC132343	BSFUDCIRZBAPDS-GRYCIOLGSA-N	n.a.	n.a.	7067857	222.16	-2.83	2.217	2.195	2.0	1.0	37.3	0.0	2.0	InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12-/m1/s1	BSFUDCIRZBAPDS-GRYCIOLGSA-N	C=C1CC[C@H]2[C@@H](CC2(C)C)C(=O)CC[C@H]1O
NPC132344	UJFQJDAESQJXTG-UFUZVNNQSA-N	n.a.	n.a.	443450	332.2	-3.433	2.517	3.22	4.0	2.0	74.6	2.0	4.0	InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1	UJFQJDAESQJXTG-UFUZVNNQSA-N	C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O
NPC132345	5''-(2''''-Hydroxyphenyl)-Methyluvarinol	(2S)-5-hydroxy-6,8-bis[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL1835970	56672279	664.25	-4.24	4.077	7.545	7.0	5.0	127.45	9.0	7.0	InChI=1S/C43H36O7/c44-35-12-6-4-10-29(35)18-26-14-16-37(46)31(20-26)22-33-24-34(23-32-21-27(15-17-38(32)47)19-30-11-5-7-13-36(30)45)43-41(42(33)49)39(48)25-40(50-43)28-8-2-1-3-9-28/h1-17,20-21,24,40,44-47,49H,18-19,22-23,25H2/t40-/m0/s1	PTAOGUZRPGZTHF-FAIXQHPJSA-N	O=C1C[C@H](Oc2c1c(O)c(cc2Cc1cc(ccc1O)Cc1ccccc1O)Cc1cc(ccc1O)Cc1ccccc1O)c1ccccc1
NPC132351	XTDAUCLSJYHNGJ-VDSGJZBESA-N	n.a.	n.a.	5320633	504.35	-3.782	2.913	3.435	6.0	5.0	118.22	1.0	5.0	InChI=1S/C30H48O6/c1-25(2)12-17-16-8-9-20-27(5)13-18(31)23(34)26(3,4)19(27)10-11-28(20,6)29(16,7)14-22(33)30(17,24(35)36)15-21(25)32/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19?,20?,21-,22-,23-,27-,28+,29?,30+/m0/s1	XTDAUCLSJYHNGJ-VDSGJZBESA-N	CC1(C)C[C@H]2C3=CCC4[C@@]5(C)C[C@@H]([C@@H](C(C)(C)C5CC[C@@]4(C)C3(C)C[C@@H]([C@]2(C[C@@H]1O)C(=O)O)O)O)O
NPC13237	SHDBRMQJPSDFRT-KMPJZEJPSA-N	n.a.	n.a.	102317474	721.26	-3.868	0.514	0.92	17.0	3.0	240.61	9.0	5.0	InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3/t14-,15-,21+,23-,24-,25+,26-,27+,28-,31-,32-,33+,34-/m0/s1	SHDBRMQJPSDFRT-KMPJZEJPSA-N	C[C@H]1[C@H](C)C(=O)O[C@H]2[C@@H]([C@@H]([C@@]3(COC(=O)C)[C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@@]4(C)COC(=O)c2cccnc12)OC(=O)C)O)OC(=O)C)OC(=O)C)O
NPC13238	(E)-3,2',4'-Trihydroxychalcone	(E)-1-(2,4-dihydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one	CHEMBL1083821	15680254	256.07	-3.578	2.82	2.936	4.0	3.0	77.76	3.0	2.0	InChI=1S/C15H12O4/c16-11-3-1-2-10(8-11)4-7-14(18)13-6-5-12(17)9-15(13)19/h1-9,16-17,19H/b7-4+	WKMQGQZPDSFACZ-QPJJXVBHSA-N	Oc1ccc(c(c1)O)C(=O)/C=C/c1cccc(c1)O
NPC132380	CYJWWQALTIKOAG-UHFFFAOYSA-N	n.a.	n.a.	272184	532.34	-3.706	3.77	3.08	7.0	4.0	124.29	4.0	5.0	InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)	CYJWWQALTIKOAG-UHFFFAOYSA-N	CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(C(C(C)(CO)C5CCC34C)O)O)C2C1)C(=O)O)C(=O)OC
NPC132382	MJGLQDXKEOEIFB-QUBYGPBYSA-N	n.a.	n.a.	5318524	207.09	-1.668	0.9	0.73	4.0	1.0	59.42	2.0	2.0	InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m0/s1	MJGLQDXKEOEIFB-QUBYGPBYSA-N	C[C@H]1c2cncc(c2C[C@H]1O)C(=O)OC
NPC132385	Tyraminoporpine	n.a.	CHEMBL1651050	15489513	456.17	-6.731	3.537	4.869	7.0	2.0	89.91	7.0	5.0	InChI=1S/C27H24N2O5/c1-32-17-8-9-18-20(14-17)25(31)22-21-19(11-13-28-23(18)21)26(33-2)27(34-3)24(22)29-12-10-15-4-6-16(30)7-5-15/h4-9,11,13-14,29-30H,10,12H2,1-3H3	IXBCBSBEBBIYDT-UHFFFAOYSA-N	COc1ccc2-c3c4c(ccn3)c(c(c(c4C(=O)c2c1)NCCc1ccc(cc1)O)OC)OC
NPC132387	DORJGGFFCMZTHW-KXVAGGRESA-N	n.a.	n.a.	101306923	452.35	-3.564	4.491	3.898	5.0	5.0	101.15	6.0	4.0	InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1	DORJGGFFCMZTHW-KXVAGGRESA-N	C[C@H](C[C@@H]([C@@H]1C(C)(C)O1)O)C1=C2C[C@@H]([C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O)O
NPC132402	JUGUHBOSBPSHQY-MYGLTJDJSA-N	n.a.	n.a.	21775252	344.24	-4.981	3.346	4.067	3.0	1.0	46.53	3.0	3.0	InChI=1S/C22H32O3/c1-14(2)17-9-11-20(5)13-22(24)15(3)7-8-19(25-16(4)23)21(22,6)12-10-18(17)20/h9-10,14,19,24H,3,7-8,11-13H2,1-2,4-6H3/t19-,20-,21-,22+/m0/s1	JUGUHBOSBPSHQY-MYGLTJDJSA-N	CC(C)C1=CC[C@@]2(C)C[C@]3(C(=C)CC[C@@H]([C@]3(C)CC=C12)OC(=O)C)O
NPC132414	FFVKXGZKJBHJMS-UHFFFAOYSA-N	n.a.	n.a.	5318372	302.08	-3.733	2.488	2.608	6.0	1.0	78.13	3.0	3.0	InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3	FFVKXGZKJBHJMS-UHFFFAOYSA-N	COc1cccc2c(=O)c3c(cc(c(c3O)OC)OC)oc12
NPC132428	BMCRLPQAFRMIIT-YSSQCTSQSA-N	n.a.	n.a.	n.a.	488.2	-3.552	0.785	2.374	9.0	2.0	135.8	1.0	6.0	InChI=1S/C26H32O9/c1-22(2)17-16(29)18(30)25(5)13(24(17,4)14(27)10-15(28)34-22)6-8-23(3)19(12-7-9-32-11-12)33-21(31)20-26(23,25)35-20/h7,9,11,13-14,17-20,27,30H,6,8,10H2,1-5H3/t13-,14-,17+,18+,19+,20-,23+,24+,25+,26-/m1/s1	BMCRLPQAFRMIIT-YSSQCTSQSA-N	CC1(C)[C@@H]2C(=O)[C@@H]([C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@]34O5)[C@@]2(C)[C@@H](CC(=O)O1)O)O
NPC132431	KDADJLHRXRSXQU-UHFFFAOYSA-N	n.a.	n.a.	21728333	434.14	-0.987	-0.534	-0.991	12.0	5.0	181.44	9.0	2.0	InChI=1S/C18H18O3/c1-9-8-12-4-5-13-10(2)15(20)7-6-14(13)17(12)16(11(3)19)18(9)21/h6-8,20-21H,4-5H2,1-3H3	KDADJLHRXRSXQU-UHFFFAOYSA-N	Cc1cc2CCc3c(C)c(ccc3-c2c(C(=O)C)c1O)O
NPC132442	XERAFJSRTHPUGI-MNECLBQXSA-N	n.a.	n.a.	n.a.	1104.54	-2.663	0.742	0.526	24.0	14.0	391.2	12.0	9.0	InChI=1S/C21H32O5/c1-13-6-7-15-8-9-19-17(24-5)25-20(23,12-14(2)11-16(22)10-13)21(19,26-19)18(15,3)4/h11,15-17,22-23H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,17-,19-,20-,21-/m0/s1	XERAFJSRTHPUGI-MNECLBQXSA-N	C=C1CC[C@H]2CC[C@]34[C@@H](OC)O[C@@](C/C(=C/[C@@H](C1)O)/C)([C@@]3(C2(C)C)O4)O
NPC132446	KUTYVKLXNLYBCC-UHFFFAOYSA-N	n.a.	n.a.	25225221	336.03	-5.612	1.552	2.703	7.0	3.0	121.11	0.0	5.0	InChI=1S/C18H8O7/c19-9-2-1-6-3-8-15(18(23)25-17(8)22)14-7-4-10(20)11(21)5-12(7)24-16(9)13(6)14/h1-5,19-21H	KUTYVKLXNLYBCC-UHFFFAOYSA-N	c1cc(c2c3c1cc1c(c3-c3cc(c(cc3O2)O)O)C(=O)OC1=O)O
NPC132457	KUIRIGZNHOTLPQ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	434.12	-3.468	0.457	1.238	10.0	5.0	159.05	4.0	4.0	InChI=1S/C17H14O7/c1-23-17-12(20)6-13-14(16(17)22)15(21)9(7-24-13)4-8-2-3-10(18)11(19)5-8/h2-6,18-20,22H,7H2,1H3	KUIRIGZNHOTLPQ-UHFFFAOYSA-N	COc1c(cc2c(C(=O)C(=Cc3ccc(c(c3)O)O)CO2)c1O)O
NPC132469	JRJQERYJSFEBBL-XJZYJHQHSA-N	n.a.	n.a.	n.a.	406.27	-4.006	3.642	4.633	5.0	1.0	72.83	5.0	2.0	InChI=1S/C24H38O5/c1-16-9-8-12-24(7,27)15-20(28-17(2)25)21-19(22(4,5)29-18(3)26)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3/b12-8+,13-10+/t16-,19+,20-,21+,23-,24+/m0/s1	JRJQERYJSFEBBL-XJZYJHQHSA-N	C[C@H]1C/C=C/[C@](C)(C[C@@H]([C@H]2[C@@H](CC[C@]2(C)/C=C/1)C(C)(C)OC(=O)C)OC(=O)C)O
NPC132487	TWCMWEWZAVFALI-WBAUPEFFSA-N	n.a.	n.a.	5321828	916.47	-2.986	1.425	0.917	19.0	10.0	293.21	9.0	9.0	InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18?,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1	TWCMWEWZAVFALI-WBAUPEFFSA-N	CC1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC13249	Pyranofoline	5,10-dihydroxy-12-methoxy-2,2,11-trimethylpyrano[3,2-b]acridin-6-one	CHEMBL1668600	9798626	353.13	-3.821	2.93	4.006	6.0	2.0	80.92	1.0	4.0	InChI=1S/C20H19NO5/c1-20(2)9-8-11-17(24)13-15(19(25-4)18(11)26-20)21(3)14-10(16(13)23)6-5-7-12(14)22/h5-9,22,24H,1-4H3	CTPJHHASTKGQAW-UHFFFAOYSA-N	COc1c2OC(C)(C)C=Cc2c(c2c1n(C)c1c(c2=O)cccc1O)O
NPC132496	Annomolin	(2S)-2-methyl-4-[(2R,5R,6R)-2,5,6-trihydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one	CHEMBL452581	9985971	596.47	-5.69	4.531	8.149	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-33(39)34-24-22-30(42-34)18-15-14-17-19-31(37)32(38)23-21-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33-,34-/m0/s1	RHCCRBHGFXGPHN-JBSVHPCSSA-N	CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](CCCCC[C@H]([C@@H](CC[C@H](CC2=C[C@H](C)OC2=O)O)O)O)O1)O
NPC132508	PYXFVCFISTUSOO-QRVZQXMZSA-N	n.a.	n.a.	24883931	460.39	-5.131	4.529	5.475	3.0	3.0	60.69	4.0	4.0	InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21?,22?,23?,24-,25?,27+,28-,29-,30?/m1/s1	PYXFVCFISTUSOO-QRVZQXMZSA-N	CC(=CCCC(C)(C1CC[C@]2(C)C1C(CC1[C@@]3(C)CC[C@H](C(C)(C)C3CC[C@@]21C)O)O)O)C
NPC132515	GUPYZKQZOPXFIL-AQSLVYABSA-N	n.a.	n.a.	54599671	392.22	-3.367	1.468	1.637	6.0	3.0	104.06	2.0	4.0	InChI=1S/C22H32O6/c1-11-13-6-9-21(27)20(5)8-7-16(28-12(2)23)19(3,4)14(20)10-15(24)22(21,17(11)25)18(13)26/h13-16,18,24,26-27H,1,6-10H2,2-5H3/t13?,14?,15?,16-,18-,20?,21+,22?/m0/s1	GUPYZKQZOPXFIL-AQSLVYABSA-N	C=C1C2CC[C@]3(C4(C)CC[C@@H](C(C)(C)C4CC(C3(C1=O)[C@H]2O)O)OC(=O)C)O
NPC132532	DZMMOKIPXHQOJN-DHEMVSCUSA-N	n.a.	n.a.	n.a.	1050.52	-2.656	1.314	-0.295	23.0	13.0	355.29	11.0	10.0	InChI=1S/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19-,20+,26-,27+,28+,31-,32-/m1/s1	DZMMOKIPXHQOJN-DHEMVSCUSA-N	CC[C@@H](C)/C=C(\C)/[C@H]1C(=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@@H]1C(=O)C1=C[C@](Cc2ccc(cc2)O)(N=C1O)O)C
NPC132533	JAHNNTYKDAMSFA-UHFFFAOYSA-N	n.a.	n.a.	n.a.	610.28	-2.775	4.094	6.548	10.0	5.0	145.36	10.0	5.0	InChI=1S/C35H38N4O6/c1-8-22-21(5)30-17-29-23(18(2)26(36-29)15-27-19(3)24(34(42)37-27)9-11-32(40)44-6)13-14-39(30)31(22)16-28-20(4)25(35(43)38-28)10-12-33(41)45-7/h8,15-17H,1,9-14H2,2-7H3,(H,37,42)(H,38,43)	JAHNNTYKDAMSFA-UHFFFAOYSA-N	C=Cc1c(C)c2C=C3C(=C(C)C(=N3)C=C3C(=C(CCC(=O)OC)C(=O)N3)C)CCn2c1C=C1C(=C(CCC(=O)OC)C(=N1)O)C
NPC132534	XDNOZUONMSETBV-UIDGWXILSA-N	n.a.	n.a.	101683091	588.27	-5.109	3.349	3.991	8.0	0.0	101.27	8.0	7.0	InChI=1S/C35H40O8/c1-19-23(22-12-14-39-17-22)15-24-28(19)35(5)25(11-13-36)34(4)27(43-32(38)21-9-7-6-8-10-21)16-26(41-20(2)37)33(3)18-40-29(30(33)34)31(35)42-24/h6-10,12-14,17,23-27,29-31H,11,15-16,18H2,1-5H3/t23-,24-,25-,26-,27+,29-,30+,31-,33-,34+,35-/m1/s1	XDNOZUONMSETBV-UIDGWXILSA-N	CC1=C2[C@@H](C[C@H]1c1ccoc1)O[C@@H]1[C@H]3[C@H]4[C@](C)(CO3)[C@@H](C[C@@H]([C@]4(C)[C@@H](CC=O)[C@]21C)OC(=O)c1ccccc1)OC(=O)C
NPC132540	RJICYEJSENMVMX-UHFFFAOYSA-N	n.a.	n.a.	636545	274.08	-3.071	2.429	4.079	5.0	5.0	101.15	2.0	2.0	InChI=1S/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,18-20H,4H2,1-2H3	RJICYEJSENMVMX-UHFFFAOYSA-N	CC(=CCc1c(c2C(=O)C=CC(=O)c2c(c1O)O)O)C
NPC132542	Metasequoic Acid C	(E)-5-[(1S,4aR,5R,6R,8aR)-5-hydroxy-5,6,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid	CHEMBL1689206	51040468	320.24	-4.202	3.282	4.269	3.0	2.0	57.53	4.0	2.0	InChI=1S/C20H32O3/c1-13(12-18(21)22)6-8-16-14(2)7-9-17-19(16,4)11-10-15(3)20(17,5)23/h12,15-17,23H,2,6-11H2,1,3-5H3,(H,21,22)/b13-12+/t15-,16+,17-,19-,20-/m1/s1	KKSRPYFDSRXBHV-PIGWEYSDSA-N	C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@@]2(C)O)C
NPC132554	AADARBXIPKSRIY-AGFDYMCKSA-N	n.a.	n.a.	n.a.	350.09	-3.925	2.568	2.491	5.0	1.0	80.67	0.0	4.0	InChI=1S/C18H19ClO5/c1-6-8-5-9(20)18(4)10-7(2)13(24-16(10)23)12(21)14(18)17(8,3)15(22)11(6)19/h5,7,10,12-14,21H,1-4H3/t7-,10-,12+,13-,14-,17+,18+/m0/s1	AADARBXIPKSRIY-AGFDYMCKSA-N	CC1=C(C(=O)[C@]2(C)C1=CC(=O)[C@]1(C)[C@H]3[C@H](C)[C@@H]([C@H]([C@@H]21)O)OC3=O)Cl
NPC132558	CJDOMQYCHWXAIV-BMRCOBLTSA-N	n.a.	n.a.	11968828	1028.56	-3.852	1.68	2.391	20.0	11.0	313.44	10.0	9.0	InChI=1S/C52H84O20/c1-23-32(55)36(59)41(72-43-39(62)40(26(54)21-65-43)71-44-38(61)35(58)33(56)27(20-53)68-44)45(67-23)69-28-22-66-42(37(60)34(28)57)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h9,23,25-45,53-62H,10-22H2,1-8H3,(H,63,64)/t23-,25-,26+,27+,28+,29?,30?,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,49-,50?,51+,52-/m0/s1	CJDOMQYCHWXAIV-BMRCOBLTSA-N	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CCC32C)C(=O)O)C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC132560	DNWOEBSKFPAKBW-DTMQFJJTSA-N	n.a.	n.a.	11565732	814.29	-2.492	-0.352	0.241	20.0	10.0	302.44	16.0	5.0	InChI=1S/C20H32O2/c1-5-17(2)10-11-18(3)14(12-17)8-9-19(4)15(18)6-7-16(21)20(19)13-22-20/h5,14-16,21H,1,6-13H2,2-4H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1	DNWOEBSKFPAKBW-DTMQFJJTSA-N	C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2CC[C@@H]([C@]23CO2)O)C1
NPC132565	MWMPEAHGUXCSMY-UHFFFAOYSA-N	n.a.	n.a.	10468	382.38	-6.832	3.917	10.369	2.0	1.0	37.3	23.0	0.0	InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)	MWMPEAHGUXCSMY-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
NPC13257	VCECIHZIKPKTCU-VAFBMZKQSA-N	n.a.	n.a.	11622188	1030.53	-3.778	2.256	2.411	21.0	10.0	303.83	10.0	10.0	InChI=1S/C51H82O21/c1-20-10-15-51(72-44(20)62-7)21(2)32-30(71-51)17-28-26-9-8-24-16-25(11-13-49(24,5)27(26)12-14-50(28,32)6)66-48-43(70-46-39(60)36(57)33(54)22(3)64-46)40(61)41(31(18-52)67-48)68-47-42(37(58)34(55)23(4)65-47)69-45-38(59)35(56)29(53)19-63-45/h8,20-23,25-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51+/m1/s1	VCECIHZIKPKTCU-VAFBMZKQSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O[C@H]1OC
NPC132571	XMPJZLCGQZNLBK-CNCXSLJASA-N	n.a.	n.a.	n.a.	566.37	-4.63	4.694	5.471	7.0	1.0	84.94	9.0	5.0	InChI=1S/C34H50N2O5/c1-20(36(6)7)25-15-16-26-24-13-14-28-31(41-22(3)38)30(35-32(39)23-11-9-8-10-12-23)29(40-21(2)37)19-34(28,5)27(24)17-18-33(25,26)4/h8-12,20,24-31H,13-19H2,1-7H3,(H,35,39)/t20-,24+,25+,26+,27-,28-,29-,30-,31+,33+,34+/m0/s1	XMPJZLCGQZNLBK-CNCXSLJASA-N	C[C@@H]([C@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H]([C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C)N=C(c1ccccc1)O)OC(=O)C)N(C)C
NPC132585	IIOBFLRWFIJSIZ-FQEVSTJZSA-N	n.a.	n.a.	15478794	426.1	-4.18	2.444	3.202	9.0	6.0	156.91	4.0	4.0	InChI=1S/C20H20O4/c1-10-8-11-16(22)14-12(21)9-13-19(2,3)6-5-7-20(13,4)15(14)17(23)18(11)24-10/h5-6,8-9,22-23H,7H2,1-4H3/t20-/m0/s1	IIOBFLRWFIJSIZ-FQEVSTJZSA-N	Cc1cc2c(c3C(=O)C=C4C(C)(C)C=CC[C@]4(C)c3c(c2o1)O)O
NPC132592	Sophoranochromene	(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL3393209	5321396	458.25	-3.47	5.189	8.302	4.0	1.0	55.76	5.0	4.0	InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3/t27-/m0/s1	CVRQUKAFPCFUQW-MHZLTWQESA-N	CC(=CCc1cc(cc2C=CC(C)(C)Oc12)[C@@H]1CC(=O)c2ccc(c(CC=C(C)C)c2O1)O)C
NPC132599	Wallifoliol	n.a.	CHEMBL504343	21673419	542.22	-3.88	2.25	2.405	10.0	3.0	148.82	5.0	6.0	InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,26+,27-,28-,29+/m0/s1	CIHPBJOPSVVYIO-RFIZPCKGSA-N	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]23C[C@@H](C(=C2[C@@]1(O)C(=O)OC3(C)C)C)O)C)O
NPC132606	SDJBCBKWKASUCJ-UHFFFAOYSA-N	n.a.	n.a.	627910	338.08	-4.767	3.176	3.309	6.0	0.0	74.97	5.0	4.0	InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3	SDJBCBKWKASUCJ-UHFFFAOYSA-N	COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccc2c(c1)OCO2
NPC132608	JKNRRIMICPNZHS-PNDFQMOFSA-N	n.a.	n.a.	70698094	332.2	-3.46	2.965	2.936	4.0	2.0	70.67	4.0	3.0	InChI=1S/C20H28O4/c1-13-15(6-5-14-7-10-24-12-14)19(2)8-4-9-20(3,18(22)23)17(19)11-16(13)21/h7,10,12,15-17,21H,1,4-6,8-9,11H2,2-3H3,(H,22,23)/t15-,16+,17+,19+,20-/m0/s1	JKNRRIMICPNZHS-PNDFQMOFSA-N	C=C1[C@H](CCc2ccoc2)[C@@]2(C)CCC[C@@](C)([C@@H]2C[C@H]1O)C(=O)O
NPC13262	IIJRVKCBZJDXQK-UHFFFAOYSA-N	n.a.	n.a.	177239	958.51	-2.069	1.047	0.105	19.0	12.0	315.21	11.0	8.0	InChI=1S/C48H78O19/c1-43(2)13-15-48(42(60)61)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(67-40-36(59)34(57)31(54)25(19-50)63-40)37(32(55)26(20-51)64-41)66-39-35(58)33(56)30(53)24(18-49)62-39/h7,23-41,49-59H,8-21H2,1-6H3,(H,60,61)	IIJRVKCBZJDXQK-UHFFFAOYSA-N	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(C(C)(CO)C5CCC34C)OC3C(C(C(C(CO)O3)O)OC3C(C(C(C(CO)O3)O)O)O)OC3C(C(C(C(CO)O3)O)O)O)C2C1)C(=O)O
NPC13263	HTNUCKDQVIZWMJ-UMUCOWQQSA-N	n.a.	n.a.	5317860	468.36	-5.217	4.706	6.018	3.0	1.0	54.37	5.0	5.0	InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)/t20?,21-,22-,23?,24?,28-,29?,30-,31+/m1/s1	HTNUCKDQVIZWMJ-UMUCOWQQSA-N	C=C(CCC(C)[C@H]1CCC2(C)C3CCC4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C)[C@@H](C)C(=O)O
NPC132631	KNQDHHRMPVESSY-KGVSQERTSA-N	n.a.	CHEMBL2419310	73355236	355.13	-6.536	4.059	4.51	5.0	2.0	66.63	3.0	5.0	InChI=1S/C22H17N3O2/c1-3-12(2)22(27)24-18-11-13-10-17(26)20-19-15(8-9-23-20)14-6-4-5-7-16(14)25(18)21(13)19/h3-11,26H,1-2H3,(H,24,27)/b12-3+	KNQDHHRMPVESSY-KGVSQERTSA-N	C/C=C(/C(=Nc1cc2c3n1c1ccccc1c1c3c(c(c2)O)ncc1)O)\C
NPC132658	DUNCVNHORHNONW-UHFFFAOYSA-N	n.a.	n.a.	10975	154.14	-1.924	1.732	2.221	1.0	1.0	20.23	5.0	0.0	InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3	DUNCVNHORHNONW-UHFFFAOYSA-N	C=CC(=C)CCCC(C)(C)O
NPC132665	SPJJJLMGNIWHRG-VOTSOKGWSA-N	n.a.	n.a.	15715946	194.17	-3.296	3.45	3.296	1.0	1.0	20.23	2.0	1.0	InChI=1S/C13H22O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,12,14H,5,8-9H2,1-4H3/b7-6+	SPJJJLMGNIWHRG-VOTSOKGWSA-N	CC/C=C/C1=C(C)C(CCC1(C)C)O
NPC132666	AZEASYGWRLHADI-CYBMUJFWSA-N	n.a.	n.a.	37888484	292.13	-3.418	2.841	2.876	5.0	0.0	61.83	8.0	1.0	InChI=1S/C16H20O5/c1-6-13(20-11(4)17)12-7-8-14(15(9-12)19-5)21-16(18)10(2)3/h6-10,13H,1H2,2-5H3/t13-/m1/s1	AZEASYGWRLHADI-CYBMUJFWSA-N	C=C[C@H](c1ccc(c(c1)OC)OC(=O)C(C)C)OC(=O)C
NPC132668	Xerophilusin J	n.a.	CHEMBL1802178	636910	422.19	-3.906	0.474	1.338	8.0	4.0	133.52	2.0	6.0	InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,17-,18+,20-,21-,22+/m0/s1	WASCTSNYBVCLTC-FTBLTNGBSA-N	C=C1[C@@H]2CC[C@H]3[C@]45[C@H](CCC(C)(C)[C@H]4[C@@H]([C@@]([C@@]3(C1=O)[C@@H]2O)(O)O[C@H]5O)O)OC(=O)C
NPC132669	Hydroxy-Beta-Sanshool	(2E,6E,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide	CHEMBL2335715	10220912	263.19	-2.082	0.757	0.859	3.0	2.0	49.33	9.0	0.0	InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8+,13-12+	LHFKHAVGGJJQFF-UMYNZBAMSA-N	C/C=C/C=C/C=C/CC/C=C/C(=NCC(C)(C)O)O
NPC132670	WKUVQUIYZHZZFT-GFCCVEGCSA-N	n.a.	n.a.	11231491	286.1	-3.505	1.204	1.516	6.0	3.0	95.44	4.0	3.0	InChI=1S/C15H14N2O4/c1-21-15(20)11-6-9-8-4-2-3-5-10(8)16-13(9)14(17-11)12(19)7-18/h2-6,12,16,18-19H,7H2,1H3/t12-/m1/s1	WKUVQUIYZHZZFT-GFCCVEGCSA-N	COC(=O)c1cc2c3ccccc3[nH]c2c([C@@H](CO)O)n1
NPC132680	Pyridoxine Hydrochloride	4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride	CHEMBL1200756	6019;51064122;517312;88396073	169.07	-0.579	-0.307	-0.426	4.0	3.0	73.58	2.0	1.0	InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H	ZUFQODAHGAHPFQ-UHFFFAOYSA-N	Cc1c(c(CO)c(cn1)CO)O.Cl
NPC132686	MCSMMGJCXCBSKD-XCHVDQMNSA-N	n.a.	n.a.	11876210	142.1	-1.83	1.789	2.41	2.0	0.0	26.3	5.0	0.0	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1	MCSMMGJCXCBSKD-XCHVDQMNSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC4)O
NPC132696	JHSAOVNIXNGOCW-UHFFFAOYSA-N	n.a.	n.a.	60144918	231.11	-2.305	1.512	0.953	6.0	1.0	66.58	2.0	3.0	InChI=1S/C11H13N5O/c1-6(2)7-4-16(7)11-14-9-8(12-5-13-9)10(17)15(11)3/h4-6H,1-3H3,(H,12,13)	JHSAOVNIXNGOCW-UHFFFAOYSA-N	CC(C)C1=CN1c1nc2c(c(=O)n1C)nc[nH]2
NPC1327	IQZGFOPYNPSWQZ-QCZAJXAOSA-N	n.a.	n.a.	101280205	470.41	-7.117	6.086	7.702	2.0	0.0	18.46	2.0	5.0	InChI=1S/C32H54O2/c1-28(2)23-12-10-21-20-30(5)17-14-24-29(3,4)27(34-9)16-19-32(24,7)25(30)13-11-22(21)31(23,6)18-15-26(28)33-8/h10,22-27H,11-20H2,1-9H3/t22-,23-,24-,25-,26+,27+,30-,31+,32-/m0/s1	IQZGFOPYNPSWQZ-QCZAJXAOSA-N	CC1(C)[C@@H]2CC=C3C[C@]4(C)CC[C@H]5C(C)(C)[C@@H](CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@H]1OC)OC
NPC132722	VGMFXIOVWIVEBC-UHFFFAOYSA-N	n.a.	n.a.	5316278	512.46	-7.372	6.453	9.143	2.0	0.0	26.3	7.0	5.0	InChI=1S/C35H60O2/c1-9-11-12-13-29(36)37-28-18-20-33(6)26(31(28,3)4)17-21-35(8)27(33)15-14-25-30-24(10-2)16-19-32(30,5)22-23-34(25,35)7/h24-28,30H,9-23H2,1-8H3	VGMFXIOVWIVEBC-UHFFFAOYSA-N	CCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CC)CCC4(C)CCC32C)C1(C)C
NPC132731	PBLXVDNSLUFVHF-GENYONHHSA-N	n.a.	n.a.	10253011	446.3	-4.595	3.997	4.102	5.0	2.0	75.99	0.0	6.0	InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1	PBLXVDNSLUFVHF-GENYONHHSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC(=O)[C@]34C)O)O)O2)OC1
NPC132736	MJWFUUHPIKTGPJ-BJFAXDSUSA-N	n.a.	n.a.	71664786	536.24	-4.445	2.367	2.162	8.0	1.0	112.27	5.0	6.0	InChI=1S/C31H36O8/c1-7-17(2)25(34)38-24-21-22-27(3,16-37-21)11-9-20(33)29(22,5)23-26(35)39-31(30(23,24)6)12-8-19(28(31,4)15-32)18-10-13-36-14-18/h7-15,19,21-24,26,35H,16H2,1-6H3/b17-7+/t19-,21+,22-,23-,24+,26-,27-,28-,29-,30-,31+/m0/s1	MJWFUUHPIKTGPJ-BJFAXDSUSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@@](C)(C=CC(=O)[C@]3(C)[C@@H]3[C@@H](O)O[C@@]4(C=C[C@@H](c5ccoc5)[C@]4(C)C=O)[C@]13C)CO2
NPC132747	WMPIWXGTGMOEMD-OQPBUACISA-N	n.a.	n.a.	45101897	231.09	-2.139	0.382	0.343	4.0	1.0	59.42	1.0	3.0	InChI=1S/C13H13NO3/c1-8(15)10-6-13(17-12(10)16)4-2-9-3-5-14-7-11(9)13/h3,5-8,15H,2,4H2,1H3/t8-,13+/m1/s1	WMPIWXGTGMOEMD-OQPBUACISA-N	C[C@H](C1=C[C@]2(CCc3ccncc23)OC1=O)O
NPC132767	SSBMWWLCFVHYNK-XAAGFIOPSA-N	n.a.	n.a.	86278367	966.45	-3.483	1.239	1.964	20.0	9.0	314.96	8.0	9.0	InChI=1S/C48H70O20/c1-18-25(50)26(51)31(56)39(62-18)67-35-30(55)28(53)33(38(59)60)66-41(35)68-34-29(54)27(52)32(37(57)58)65-40(34)63-23-10-11-46(6)22(43(23,2)3)9-12-48(8)36(46)21(49)15-19-20-16-44(4)17-24(64-42(44)61)45(20,5)13-14-47(19,48)7/h15,18,20,22-36,39-41,50-56H,9-14,16-17H2,1-8H3,(H,57,58)(H,59,60)/t18-,20-,22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,32-,33-,34+,35+,36+,39-,40+,41-,44+,45+,46-,47+,48+/m0/s1	SSBMWWLCFVHYNK-XAAGFIOPSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@]5(C)C[C@H]([C@]4(C)CC[C@@]32C)OC5=O)C1(C)C)O)O)O)O)O)O)O
NPC132769	BORUTNVEHDYDPQ-XRRSCZSISA-N	n.a.	n.a.	n.a.	306.26	-3.919	2.645	3.116	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H34O2/c1-6-15(2)10-13-20(22)16(3)8-9-17-18(4,14-21)11-7-12-19(17,20)5/h6,10,16-17,21-22H,1,7-9,11-14H2,2-5H3/b15-10+/t16-,17-,18-,19-,20+/m1/s1	BORUTNVEHDYDPQ-XRRSCZSISA-N	C=C/C(=C/C[C@@]1([C@H](C)CC[C@@H]2[C@](C)(CCC[C@@]12C)CO)O)/C
NPC132771	(E)-(3S,6R,10R,16S)-3-Isobutyl-10-(4-Methoxy-Benzyl)-6-Methyl-16-((E)-(R)-1-Methyl-3-Phenyl-Allyl)-1,4-Dioxa-8,11-Diaza-Cyclohexadec-13-Ene-2,5,9,12-Tetraone	(3S,6R,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone	CHEMBL267072	10371453	604.31	-5.265	4.199	4.901	9.0	1.0	120.36	8.0	3.0	InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)/b13-9+,15-14+/t24-,25-,29-,30+,31+/m1/s1	IEYSWBYGDJSUEZ-FBLQQVRNSA-N	COc1ccc(cc1)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C
NPC132778	LBGAGBWSXXFWGZ-DGXRNCNBSA-N	n.a.	n.a.	n.a.	177.05	-0.706	-1.102	-0.931	4.0	2.0	72.39	5.0	0.0	InChI=1S/C6H11NO3S/c1-11(10)5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+/t11-/m0/s1	LBGAGBWSXXFWGZ-DGXRNCNBSA-N	C[S@](=O)/C=C/C(=NCCO)O
NPC132784	HTVQTABGEGXRHO-CKJXQJPGSA-N	n.a.	n.a.	n.a.	388.15	-3.549	2.598	2.57	7.0	3.0	105.45	7.0	3.0	InChI=1S/C21H24O7/c1-12(22)27-11-16-15(7-13-3-5-18(24)20(8-13)26-2)10-28-21(16)14-4-6-17(23)19(25)9-14/h3-6,8-9,15-16,21,23-25H,7,10-11H2,1-2H3/t15-,16-,21+/m0/s1	HTVQTABGEGXRHO-CKJXQJPGSA-N	CC(=O)OC[C@H]1[C@@H](Cc2ccc(c(c2)OC)O)CO[C@@H]1c1ccc(c(c1)O)O
NPC132787	QCTMYNGDIBTNSK-JFUFHHEJSA-N	n.a.	n.a.	9942086	883.49	-3.207	2.04	2.069	17.0	10.0	258.71	8.0	9.0	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1	QCTMYNGDIBTNSK-JFUFHHEJSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)NC1
NPC13279	VFYACENSDOLJGQ-PGGOCHSHSA-N	n.a.	n.a.	n.a.	422.14	-1.869	-0.774	-0.939	12.0	7.0	195.6	5.0	3.0	InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1	VFYACENSDOLJGQ-PGGOCHSHSA-N	C[C@@]1([C@@H](C[C@@]2(C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)O)O)O
NPC132790	nagilactone B	n.a.	n.a.	3084329	364.15	-3.957	0.593	0.802	7.0	3.0	117.2	1.0	4.0	InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15+,16-,18+,19-/m1/s1	AEGWYWSJGKOLGB-ZLNDBNLZSA-N	O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)[C@H](O)C[C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C
NPC132807	JTSPVWIYQLSMER-NTEUORMPSA-N	n.a.	n.a.	5352145	222.2	-4.506	4.026	4.663	1.0	1.0	20.23	7.0	0.0	InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+	JTSPVWIYQLSMER-NTEUORMPSA-N	CC(=CCC/C(=C/CC(CO)C(=C)C)/C)C
NPC132810	Garcinialiptone C	n.a.	CHEMBL1098253	46209650	618.36	-4.742	4.904	7.135	7.0	3.0	121.13	11.0	4.0	InChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)32(42)27-19-30(36(9,10)44)45-33(27)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3/t24-,26-,30+,37+,38-/m1/s1	PNOWHQWZFXETJW-QBNHHQCHSA-N	CC(=CC[C@]12C[C@@H](C[C@H](C(=C)C)CCC(=C)C)C([C@@](C2=O)(C2=C(C1=O)C[C@H](O2)C(O)(C)C)C(=O)c1ccc(c(c1)O)O)(C)C)C
NPC13282	Stemofuran K	3-(1-benzofuran-2-yl)-5-methoxy-2,4,6-trimethylphenol	CHEMBL1642208	10891313	282.13	-5.156	3.596	4.854	3.0	1.0	42.6	2.0	3.0	InChI=1S/C18H18O3/c1-10-16(11(2)18(20-4)12(3)17(10)19)15-9-13-7-5-6-8-14(13)21-15/h5-9,19H,1-4H3	GNIVXBUUCHPMOA-UHFFFAOYSA-N	Cc1c(c(C)c(c(C)c1O)OC)c1cc2ccccc2o1
NPC132821	CXQSBKKFTCJQCK-BTTFMNFTSA-N	n.a.	n.a.	10578231	534.25	-4.148	1.483	2.244	10.0	1.0	142.5	8.0	4.0	InChI=1S/C28H38O10/c1-12-17-9-19(35-13(2)29)22-27(8)21(18(33)11-28(22,10-17)24(12)37-15(4)31)26(6,7)25(38-16(5)32)20(23(27)34)36-14(3)30/h17,19-25,34H,1,9-11H2,2-8H3/t17-,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1	CXQSBKKFTCJQCK-BTTFMNFTSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@@]4(C)[C@H](C(=O)C[C@@]3(C2)[C@@H]1OC(=O)C)C(C)(C)[C@H]([C@H]([C@@H]4O)OC(=O)C)OC(=O)C)OC(=O)C
NPC132822	UCNLOHGFINIBHN-VFLQDQJJSA-N	n.a.	n.a.	46849692	1076.58	-2.974	1.607	2.218	22.0	13.0	353.9	15.0	8.0	InChI=1S/C53H88O22/c1-23(2)10-9-14-53(67,22-69-45-40(64)38(62)35(59)28(19-54)71-45)25-11-16-52(8)33(25)26(56)18-31-50(6)15-13-32(49(4,5)30(50)12-17-51(31,52)7)73-48-44(75-46-41(65)37(61)34(58)24(3)70-46)43(27(57)21-68-48)74-47-42(66)39(63)36(60)29(20-55)72-47/h10,24-25,27-48,54-55,57-67H,9,11-22H2,1-8H3/t24-,25-,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,50-,51+,52+,53+/m0/s1	UCNLOHGFINIBHN-VFLQDQJJSA-N	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)([C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC132834	AKSGLPBROCFVSE-RTWVGNKJSA-N	n.a.	n.a.	54607490	682.25	-2.543	0.147	0.02	16.0	6.0	245.04	8.0	6.0	InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12?,13-,15?,16+,19?,20?,21?,22+,23+,24+,25+,26-,28?,30-,31+,32-/m0/s1	AKSGLPBROCFVSE-RTWVGNKJSA-N	CC(=CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)C=C(C(=O)C(C)[C@@H]2C[C@H]3OC1=O)OC1C(C(C(C(CO)O1)O)O)O)O)O)C(=O)OC)C
NPC132839	AELNFENJKQXLPW-KYMPNAOUSA-N	n.a.	n.a.	102239831	348.27	-4.732	3.921	4.554	3.0	1.0	46.53	3.0	4.0	InChI=1S/C22H36O3/c1-15(23)25-14-19(2)9-5-10-20(3)17(19)8-11-22-12-16(6-7-18(20)22)21(4,24)13-22/h16-18,24H,5-14H2,1-4H3/t16-,17-,18+,19+,20-,21-,22+/m1/s1	AELNFENJKQXLPW-KYMPNAOUSA-N	CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]23)[C@@](C)(C1)O
NPC132840	BZUNXTCIQIZKKN-NPFZYRJPSA-N	n.a.	n.a.	22296022	304.2	-2.395	3.232	2.402	3.0	1.0	54.37	0.0	4.0	InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-16,21H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1	BZUNXTCIQIZKKN-NPFZYRJPSA-N	C[C@@]12CCC(=O)C[C@@H]2[C@H](C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12)O
NPC132842	WOGSBUNWOTVHQN-UHFFFAOYSA-N	n.a.	n.a.	618654	377.18	-1.949	1.569	1.148	7.0	2.0	80.62	3.0	5.0	InChI=1S/C20H27NO6/c1-21-8-7-18-9-12(22)17(26-4)20(23)19(18,21)10-14(27-20)11-5-6-13(24-2)16(25-3)15(11)18/h5-6,12,14,17,22-23H,7-10H2,1-4H3	WOGSBUNWOTVHQN-UHFFFAOYSA-N	CN1CCC23CC(C(C4(C13CC(c1ccc(c(c21)OC)OC)O4)O)OC)O
NPC132847	N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide	N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide	CHEMBL343365	10863593	466.36	-4.198	4.955	6.173	4.0	2.0	52.57	5.0	5.0	InChI=1S/C30H46N2O2/c1-19(32(4)5)23-13-14-24-22-12-11-21-17-26(31-28(34)20-9-7-6-8-10-20)27(33)18-30(21,3)25(22)15-16-29(23,24)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21-,22-,23+,24-,25-,26+,27-,29+,30-/m0/s1	XIHQWIIPJIXLEO-FXHHUKKCSA-N	CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2)N=C(c1ccccc1)O)C)C
NPC132857	YGXCETJZBDTKRY-ITDJUSPCSA-N	n.a.	n.a.	n.a.	972.49	-3.532	0.978	0.729	20.0	12.0	332.28	11.0	8.0	InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31+,32-,33+,34+,36-,37+/m0/s1	YGXCETJZBDTKRY-ITDJUSPCSA-N	CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(cc2)N(C)C)C(=O)N2CCC(=O)C[C@@H]2C(=N[C@H](c2ccccc2)C(=O)O[C@@H](C)[C@@H](C(=N1)O)N=C(c1c(cccn1)O)O)O
NPC132858	ANJTVLIZGCUXLD-RKDXNWHRSA-N	n.a.	CHEMBL2374256	1549781	190.11	0.572	0.701	0.421	3.0	1.0	34.03	0.0	3.0	InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m1/s1	ANJTVLIZGCUXLD-RKDXNWHRSA-N	O=c1cccc2n1C[C@H]1CNC[C@H]2C1
NPC132874	Alstolucine D	n.a.	CHEMBL1651102	50900049	354.16	-2.572	1.098	1.162	6.0	1.0	79.2	3.0	5.0	InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+/m0/s1	LNRAHCYSFBURKI-LRDLFRDYSA-N	CC(=O)[C@@H]1CN2CC[C@@]34c5cccc(c5NC4=C([C@H]1C[C@H]23)C(=O)OC)O
NPC132888	KQBVSIZPUWODNU-IURDVJGVSA-N	n.a.	n.a.	10101203	696.34	-3.018	0.186	0.519	14.0	8.0	228.97	7.0	7.0	InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22?,23-,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1	KQBVSIZPUWODNU-IURDVJGVSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC132889	UMVZFBCJEYISPX-XGLHVHMQSA-N	n.a.	n.a.	42632548	402.31	-4.227	3.898	3.98	3.0	2.0	57.53	2.0	4.0	InChI=1S/C26H42O3/c1-7-23(3)12-8-13-24(4)18(23)11-14-25(5)19-10-9-17(16(2)27)22(29)26(19,6)21(28)15-20(24)25/h9,18-22,28-29H,7-8,10-15H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26+/m0/s1	UMVZFBCJEYISPX-XGLHVHMQSA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C(C(=O)C)[C@@H]([C@@]3(C)[C@H](C[C@H]21)O)O
NPC132892	VQBGDCHSWUNTQC-IBGZPJMESA-N	n.a.	n.a.	49768587	438.17	-2.613	2.965	5.502	7.0	4.0	120.36	3.0	4.0	InChI=1S/C25H26O7/c1-12(2)5-7-15-21(29)20-22(30)17(14-8-6-13(26)9-18(14)27)11-31-24(20)16-10-19(28)25(3,4)32-23(15)16/h5-6,8-9,11,19,26-29H,7,10H2,1-4H3/t19-/m0/s1	VQBGDCHSWUNTQC-IBGZPJMESA-N	CC(=CCc1c(c2c(=O)c(coc2c2C[C@@H](C(C)(C)Oc12)O)c1ccc(cc1O)O)O)C
NPC132895	(E)-Isosyringin	(2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1939388	14861368	372.14	-1.035	-0.322	-0.393	9.0	5.0	138.07	7.0	2.0	InChI=1S/C17H24O9/c1-23-10-6-9(7-11(24-2)13(10)19)4-3-5-25-17-16(22)15(21)14(20)12(8-18)26-17/h3-4,6-7,12,14-22H,5,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/m1/s1	RJPNLTMZEMZWDA-CTYIEIGBSA-N	COc1cc(/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)cc(c1O)OC
NPC132904	MBFNAZBJKVFNKZ-ULPOSSGFSA-N	n.a.	n.a.	12960461	772.21	-2.562	-0.691	-1.449	21.0	13.0	348.58	10.0	6.0	InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21+,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1	MBFNAZBJKVFNKZ-ULPOSSGFSA-N	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC132921	Caffeoylmalic Acid	2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid	CHEMBL393293	6124299	296.05	-1.214	3.579	0.878	8.0	4.0	141.36	7.0	1.0	InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+	PMKQSEYPLQIEAY-DUXPYHPUSA-N	c1cc(c(cc1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O)O
NPC132923	WTQYWNWRJNXDEG-ABSNHQIMSA-N	n.a.	n.a.	442993	305.16	-1.65	0.847	1.118	5.0	2.0	70.0	5.0	3.0	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14-,15?,16-/m0/s1	WTQYWNWRJNXDEG-ABSNHQIMSA-N	CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)c1ccccc1
NPC132932	OZQYZUMHJKYJEK-UHFFFAOYSA-N	n.a.	n.a.	441969	250.12	-3.491	3.265	3.096	4.0	0.0	36.92	3.0	2.0	InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3	OZQYZUMHJKYJEK-UHFFFAOYSA-N	CC1(C)C=Cc2cc(c(c(c2O1)OC)OC)OC
NPC132933	JWRQVQWBNRGGPK-JZYAIQKZSA-N	n.a.	n.a.	53978589	356.11	-1.009	-0.114	-0.062	9.0	5.0	145.91	6.0	2.0	InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/t11-,13-,14+,15-,16+/m1/s1	JWRQVQWBNRGGPK-JZYAIQKZSA-N	COc1cc(ccc1O)C=CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC132976	MYOFCWPLRKBPJD-AQYQBICXSA-N	n.a.	n.a.	15736564	365.15	-2.132	1.515	1.077	8.0	1.0	97.83	0.0	5.0	InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1	MYOFCWPLRKBPJD-AQYQBICXSA-N	CC1C2(CC3(CO1)C(C)(C(=O)OCC1=CCN4CC[C@H]([C@@H]14)OC2=O)O3)O
NPC132980	ASXMBDKZHRLCAJ-UHFFFAOYSA-N	n.a.	n.a.	10948318	358.11	-4.345	2.929	3.259	7.0	1.0	87.36	5.0	3.0	InChI=1S/C19H18O7/c1-22-10-5-6-14(23-2)11(7-10)15-8-12(20)17-13(21)9-16(24-3)18(25-4)19(17)26-15/h5-9,21H,1-4H3	ASXMBDKZHRLCAJ-UHFFFAOYSA-N	COc1ccc(c(c1)c1cc(=O)c2c(cc(c(c2o1)OC)OC)O)OC
NPC132982	UQCFFWBHEHCUQF-UHFFFAOYSA-N	n.a.	n.a.	12135219	328.09	-3.909	2.939	3.48	6.0	1.0	78.13	4.0	3.0	InChI=1S/C18H16O6/c1-21-10-7-12(19)17-13(20)9-15(24-16(17)8-10)11-5-4-6-14(22-2)18(11)23-3/h4-9,19H,1-3H3	UQCFFWBHEHCUQF-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3cccc(c3OC)OC)oc2c1)O
NPC1330	IUJUNEVKAIOLIM-LHBSJXCKSA-N	n.a.	n.a.	11275098	148.13	-3.941	3.604	3.709	0.0	0.0	0.0	4.0	1.0	InChI=1S/C11H16/c1-3-5-6-7-8-11-9-10(11)4-2/h4-8,10-11H,2-3,9H2,1H3/b6-5-,8-7+/t10-,11-/m0/s1	IUJUNEVKAIOLIM-LHBSJXCKSA-N	CC/C=C\C=C\[C@H]1C[C@@H]1C=C
NPC133000	IKBSXSWJOQRTRW-RUMMPYIMSA-N	n.a.	n.a.	n.a.	228.21	-4.378	3.023	5.82	2.0	1.0	37.3	12.0	0.0	InChI=1S/C16H26O8/c1-9(7-17)5-3-4-6-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h3-5,10-14,16-21H,6-8H2,1-2H3/b4-3+,9-5+/t10-,11-,12-,13+,14-,16+/m1/s1	IKBSXSWJOQRTRW-RUMMPYIMSA-N	C/C(=C\C=C\C[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/CO
NPC133003	Rhetsinine	2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one	CHEMBL508030	99652	319.13	-5.103	3.176	3.4	5.0	2.0	65.2	3.0	4.0	InChI=1S/C19H17N3O2/c1-20-15-8-4-3-7-14(15)18(23)22-11-10-13-12-6-2-5-9-16(12)21-17(13)19(22)24/h2-9,20-21H,10-11H2,1H3	RAEOYMOPVHBBKE-UHFFFAOYSA-N	CNc1ccccc1C(=O)N1CCc2c(C1=O)[nH]c1c2cccc1
NPC13301	QEFNQQRVZDFDIJ-ZYUZMQFOSA-N	n.a.	n.a.	10889000	204.14	-0.518	-0.286	-0.095	4.0	4.0	80.92	2.0	1.0	InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1	QEFNQQRVZDFDIJ-ZYUZMQFOSA-N	C[C@]1(CC[C@H](C[C@H]1O)[C@@](C)(CO)O)O
NPC133011	Erysovine	(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol	CHEMBL517778	5317203	299.15	-2.412	2.157	2.172	4.0	1.0	41.93	2.0	4.0	InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-17(22-2)16(20)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1	IHPMURIXWRKEKD-KSSFIOAISA-N	CO[C@H]1C=CC2=CCN3CCc4cc(c(cc4[C@]23C1)O)OC
NPC133014	BLGTYTHSUARYLI-KNIUGVHDSA-N	n.a.	n.a.	11814223	512.28	-4.636	1.313	2.492	7.0	2.0	121.27	5.0	5.0	InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)45-29(39)20-11-9-8-10-12-20)24(16)25(43-18(3)35)27(44-19(4)36)31(7)23(42-17(2)34)13-22(38)33(40)15-41-28(32)26(31)33/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1	BLGTYTHSUARYLI-KNIUGVHDSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@]4(CO[C@@H]([C@@H]34)[C@@]2(C[C@@H]1O)C(C)(C)OC(=O)c1ccccc1)O)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC133017	STUGAIDUQVESQE-WJNVRWDZSA-N	n.a.	n.a.	636954	248.14	-3.422	1.517	1.815	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-11,13,16H,2,4-7H2,1,3H3/t10-,11+,13-,15-/m0/s1	STUGAIDUQVESQE-WJNVRWDZSA-N	CC1=C2[C@@H]3[C@@H](CC[C@@]2(C)[C@@H](CC1)O)C(=C)C(=O)O3
NPC133018	DNVPQKQSNYMLRS-JLIZCSBBSA-N	n.a.	n.a.	124928617	396.34	-5.949	5.362	6.26	1.0	1.0	20.23	4.0	4.0	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7-/t19-,20-,22-,24+,25+,26+,27-,28+/m0/s1	DNVPQKQSNYMLRS-JLIZCSBBSA-N	CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O
NPC133030	VTNJLLOJTCYTNZ-UHFFFAOYSA-N	n.a.	n.a.	5320525	312.06	-3.823	2.443	2.981	6.0	2.0	96.97	3.0	3.0	InChI=1S/C17H12O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,19-20H,1H3	VTNJLLOJTCYTNZ-UHFFFAOYSA-N	CC(=O)Oc1c(=O)c2c(cc(cc2oc1c1ccccc1)O)O
NPC13304	SNALOKSNSOHGKY-VQROGPIWSA-N	n.a.	n.a.	n.a.	350.19	-0.924	0.112	-0.679	8.0	6.0	139.84	5.0	2.0	InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9-,10-,11-,12-,13+,14-,15-,16-/m1/s1	SNALOKSNSOHGKY-VQROGPIWSA-N	C[C@@H]1CC[C@H](C[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@](C)(CO)O
NPC133041	SDSUINASRZZKPO-BPQUTZAJSA-N	n.a.	n.a.	102234617	3245.32	0.292	6.715	-0.841	79.0	46.0	1339.58	40.0	9.0	InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,44+,45+,46+,47+,48-/m0/s1	SDSUINASRZZKPO-BPQUTZAJSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)([C@@H]5CC[C@@]34C)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC133044	AMZORBZSQRUXNC-UHFFFAOYSA-N	n.a.	n.a.	10778	352.17	-5.111	3.503	4.121	4.0	0.0	52.6	3.0	3.0	InChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3	AMZORBZSQRUXNC-UHFFFAOYSA-N	Cc1ccccc1OC(=O)C
NPC133048	DCBAVUVLEYSTPU-LMDOITEXSA-N	n.a.	n.a.	15558363	412.37	-6.935	5.604	7.206	1.0	0.0	17.07	1.0	5.0	InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1	DCBAVUVLEYSTPU-LMDOITEXSA-N	CC(=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C
NPC133050	2-Phenylpropan-2-Ol	2-phenylpropan-2-ol	CHEMBL3185495	12053	136.09	-1.21	1.632	1.829	1.0	1.0	20.23	1.0	1.0	InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3	BDCFWIDZNLCTMF-UHFFFAOYSA-N	CC(c1ccccc1)(O)C
NPC133060	5,7-Dihydroxy-4-[(1S)-1-Hydroxypentyl]-8-[(2S)-2-Methylbutanoyl]-6-(3-Methylbut-2-Enyl)Chromen-2-One	5,7-dihydroxy-4-[(1S)-1-hydroxypentyl]-8-[(2S)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)chromen-2-one	CHEMBL1689175	51040687	416.22	-3.699	3.578	5.431	6.0	3.0	107.97	9.0	2.0	InChI=1S/C24H32O6/c1-6-8-9-17(25)16-12-18(26)30-24-19(16)22(28)15(11-10-13(3)4)23(29)20(24)21(27)14(5)7-2/h10,12,14,17,25,28-29H,6-9,11H2,1-5H3/t14-,17-/m0/s1	SHDUHTPASIJRFI-YOEHRIQHSA-N	CCCC[C@@H](c1cc(=O)oc2c1c(O)c(CC=C(C)C)c(c2C(=O)[C@H](CC)C)O)O
NPC133061	ACDGKRITKJCDLI-QUVGRWIJSA-N	n.a.	n.a.	11642656	570.16	-1.388	-0.789	-0.609	15.0	12.0	278.29	6.0	4.0	InChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-2-1-3-8(28)4-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m1/s1	ACDGKRITKJCDLI-QUVGRWIJSA-N	c1cc(cc(c1)O)C(=O)c1c(c(c(c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC133065	Mulberrofuran Y	5-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl]benzene-1,3-diol	CHEMBL448850	10621441	408.19	-2.852	4.231	6.237	5.0	3.0	83.06	7.0	3.0	InChI=1S/C25H28O5/c1-15(2)6-5-7-16(3)8-9-20-21-13-23(17-10-18(26)12-19(27)11-17)30-24(21)14-22(28)25(20)29-4/h6,8,10-14,26-28H,5,7,9H2,1-4H3/b16-8+	WLJKBVCQTOXSPP-LZYBPNLTSA-N	COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)cc(o2)c1cc(O)cc(c1)O
NPC13308	POMAQDQEVHXLGT-QQVXUORWSA-N	n.a.	n.a.	5489389	770.23	-3.047	-0.26	-0.084	20.0	11.0	317.35	9.0	6.0	InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34?/m0/s1	POMAQDQEVHXLGT-QQVXUORWSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)OC)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC133082	NBGWMNZWLGXONC-HWKANZROSA-N	n.a.	n.a.	5319676	178.06	-1.929	1.634	2.339	3.0	2.0	57.53	2.0	1.0	InChI=1S/C10H10O3/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+	NBGWMNZWLGXONC-HWKANZROSA-N	Cc1cc(ccc1[O-])/C=C/C(=O)O
NPC133084	PSZDOEIIIJFCFE-BCYHNWTNSA-N	n.a.	n.a.	12114939	442.38	-5.978	5.158	6.944	2.0	2.0	40.46	1.0	5.0	InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23-,24+,27+,28-,29-,30-/m1/s1	PSZDOEIIIJFCFE-BCYHNWTNSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2C1)CO
NPC133086	MQPDBDMSPVPGHL-SPVIRVDHSA-N	n.a.	n.a.	n.a.	264.14	-4.459	2.88	2.639	4.0	0.0	40.83	1.0	4.0	InChI=1S/C31H42O15/c1-12-27(45-30-25(38)23(36)21(34)18(10-32)43-30)13(2)29(46-31-26(39)24(37)22(35)19(11-33)44-31)20-17(41-4)9-16(42-28(12)20)14-5-7-15(40-3)8-6-14/h5-8,16-19,21-26,30-39H,9-11H2,1-4H3/t16-,17+,18+,19+,21+,22+,23-,24-,25+,26+,30-,31-/m1/s1	MQPDBDMSPVPGHL-SPVIRVDHSA-N	Cc1c(c(C)c(c2[C@H](C[C@H](c3ccc(cc3)OC)Oc12)OC)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC133089	Stemoenonine	n.a.	CHEMBL521126	24896938	417.18	-4.082	2.467	3.062	8.0	1.0	102.37	1.0	5.0	InChI=1S/C22H27NO7/c1-4-13-18-15(29-21(13)10-12(3)20(26)30-21)6-5-7-23-14(9-17(24)22(18,23)27)16-8-11(2)19(25)28-16/h9-11,13,15-16,18,27H,4-8H2,1-3H3/t11-,13-,15+,16-,18-,21-,22+/m0/s1	IBSIXTBWRINYOT-AHIFVVERSA-N	CC[C@H]1[C@H]2[C@@H](CCCN3C(=CC(=O)[C@@]23O)[C@@H]2C[C@H](C)C(=O)O2)O[C@@]21C=C(C)C(=O)O2
NPC13309	JXLOFNHWMAAUEM-UBMMXFHCSA-N	n.a.	n.a.	n.a.	368.15	-1.574	0.254	0.499	8.0	4.0	125.68	6.0	3.0	InChI=1S/C18H24O8/c1-9(24-18-16(22)15(21)14(20)13(8-19)26-18)6-7-12-10-4-2-3-5-11(10)17(23)25-12/h2-5,9,12-16,18-22H,6-8H2,1H3/t9-,12+,13+,14+,15-,16+,18+/m0/s1	JXLOFNHWMAAUEM-UBMMXFHCSA-N	C[C@@H](CC[C@@H]1c2ccccc2C(=O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC133097	YBKJFYRRNMFOPP-FMIVXFBMSA-N	n.a.	n.a.	5365842	180.15	-4.314	3.902	4.401	1.0	0.0	9.23	6.0	0.0	InChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3/b12-9+	YBKJFYRRNMFOPP-FMIVXFBMSA-N	C=COC/C=C(\C)/CCC=C(C)C
NPC133103	OXBIRPQQKCQWGV-UHFFFAOYSA-N	n.a.	n.a.	161491	123.95	-1.145	-0.625	-1.944	2.0	2.0	40.46	0.0	0.0	InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3	OXBIRPQQKCQWGV-UHFFFAOYSA-N	C[As](O)O
NPC133115	SVBMASFUJDIDJC-XFJIFGBKSA-N	n.a.	n.a.	14353979	446.34	-4.355	4.554	4.34	4.0	2.0	74.6	5.0	4.0	InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1	SVBMASFUJDIDJC-XFJIFGBKSA-N	CC(C)[C@H](C)[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)O
NPC133119	PQZVBIJEPVKNOZ-PCLZMVHQSA-N	n.a.	n.a.	11049407	504.27	-3.888	0.362	1.714	8.0	5.0	144.52	2.0	5.0	InChI=1S/C28H40O8/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-20(30)27(34)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,30,32-35H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27-,28-/m0/s1	PQZVBIJEPVKNOZ-PCLZMVHQSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3C[C@H]([C@]4(CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O
NPC133123	OJVGWDJIYBTWDS-NSMLZSOPSA-N	n.a.	n.a.	100916214	372.12	-4.516	3.269	2.974	7.0	1.0	75.61	4.0	5.0	InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1	OJVGWDJIYBTWDS-NSMLZSOPSA-N	COc1cc(ccc1O)O[C@H]1[C@@H]2CO[C@@H](c3ccc4c(c3)OCO4)[C@@H]2CO1
NPC133130	GVYIGTMZMGNPPT-AXLUDCLJSA-N	n.a.	n.a.	n.a.	458.38	-4.65	4.69	5.515	3.0	3.0	60.69	2.0	5.0	InChI=1S/C30H50O3/c1-18(17-31)19-10-12-27(4)14-15-28(5)20(25(19)27)8-9-22-29(28,6)13-11-21-26(2,3)23(32)16-24(33)30(21,22)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1	GVYIGTMZMGNPPT-AXLUDCLJSA-N	C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](C[C@H]([C@]43C)O)O)[C@@H]12
NPC133140	Papaverine Hydrochloride	1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydron;chloride	CHEMBL98123	657373;5351522;6084;53399235	339.15	-4.047	3.17	2.889	5.0	0.0	49.81	6.0	3.0	InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H	UOTMYNBWXDUBNX-UHFFFAOYSA-N	COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC.Cl
NPC133149	ADBNLBJPUAZWEK-HWRJJQNZSA-N	n.a.	n.a.	101211344	634.39	-4.308	4.846	6.252	7.0	4.0	124.29	6.0	6.0	InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1	ADBNLBJPUAZWEK-HWRJJQNZSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@](C)(COC(=O)/C=C\c6ccc(cc6)O)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC133155	SOKRNBGSNZXYIO-GEWJJWOZSA-N	n.a.	n.a.	101316848	440.37	-5.741	5.337	5.657	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H48O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,24-,25+,27-,28+,29+,30+/m0/s1	SOKRNBGSNZXYIO-GEWJJWOZSA-N	C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)O
NPC133156	1,3,5-Trihydroxy-2,8-Bis(3-Methylbut-2-Enyl)-10-Methyl-9-Acridone	1,3,5-trihydroxy-10-methyl-2,8-bis(3-methylbut-2-enyl)acridin-9-one	CHEMBL464846	10385901	393.19	-2.652	3.24	6.013	5.0	3.0	82.69	4.0	3.0	InChI=1S/C24H27NO4/c1-13(2)6-8-15-9-11-18(26)22-20(15)24(29)21-17(25(22)5)12-19(27)16(23(21)28)10-7-14(3)4/h6-7,9,11-12,26-28H,8,10H2,1-5H3	DYCRIHPNHAPQTH-UHFFFAOYSA-N	CC(=CCc1ccc(c2c1c(=O)c1c(cc(c(CC=C(C)C)c1O)O)n2C)O)C
NPC133162	Nortriptyline	3-(5,6-dihydrodibenzo[2,1-b:2',1'-f][7]annulen-11-ylidene)-N-methylpropan-1-amine	CHEMBL445	4543	263.17	-4.321	3.622	4.511	1.0	1.0	12.03	3.0	3.0	InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	CNCCC=C1c2ccccc2CCc2c1cccc2
NPC133163	STZUZYMKSMSTOU-SNVBAGLBSA-N	n.a.	n.a.	11593514	104.01	0.548	0.47	-0.679	4.0	2.0	74.6	2.0	0.0	InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3/t10-/m1/s1	STZUZYMKSMSTOU-SNVBAGLBSA-N	CCCCC[C@@H](CC)OC(=O)C
NPC133164	XIGJIFFLTSZIKL-STEARHNWSA-N	n.a.	n.a.	101297656	334.21	-3.323	1.848	1.949	4.0	3.0	77.76	0.0	4.0	InChI=1S/C20H30O4/c1-10-12-5-6-13-19(4)9-11(21)8-18(2,3)14(19)7-15(22)20(13,16(10)23)17(12)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15+,17+,19-,20-/m0/s1	XIGJIFFLTSZIKL-STEARHNWSA-N	C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](CC(C)(C)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O)O
NPC133165	LVVKXRQZSRUVPY-UHFFFAOYSA-O	n.a.	n.a.	44229189	285.14	-2.22	2.492	1.726	4.0	3.0	61.72	3.0	3.0	InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1	LVVKXRQZSRUVPY-UHFFFAOYSA-O	COc1cc2CC[NH2+]C(Cc3ccc(cc3)O)c2cc1O
NPC133166	IALIXKZHWNJJRJ-HGPHWDLLSA-N	n.a.	n.a.	n.a.	502.37	-4.376	4.044	4.669	5.0	4.0	97.99	1.0	5.0	InChI=1S/C31H50O5/c1-17-11-12-31(25(35)36)14-13-27(5)19(23(31)18(17)2)9-10-21-28(27,6)16-22(33)30(8)26(3,4)24(34)20(32)15-29(21,30)7/h9,17-18,20-24,32-34H,10-16H2,1-8H3,(H,35,36)/t17-,18+,20-,21+,22-,23+,24+,27-,28-,29-,30+,31+/m1/s1	IALIXKZHWNJJRJ-HGPHWDLLSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)C[C@H]([C@@]3(C)C(C)(C)[C@H]([C@@H](C[C@]43C)O)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC133171	GLWAWFMOTOFEGT-VXLYETTFSA-N	n.a.	n.a.	73554048	490.24	-2.144	4.082	7.445	6.0	4.0	111.13	8.0	3.0	InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-12-21-24(32)14-13-22(28(21)34)30-23(11-9-18(3)4)29(35)27-25(33)15-20(31)16-26(27)36-30/h7,9-10,13-16,31-34H,6,8,11-12H2,1-5H3/b19-10+	GLWAWFMOTOFEGT-VXLYETTFSA-N	CC(=CCC/C(=C/Cc1c(ccc(c1O)c1c(CC=C(C)C)c(=O)c2c(cc(cc2o1)O)O)O)/C)C
NPC133178	2,2,6,6-Tetramethylpiperidin-4-One	2,2,6,6-tetramethylpiperidin-4-one	CHEMBL117614	13220	155.13	0.862	-0.661	0.482	2.0	1.0	29.1	0.0	1.0	InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3	JWUXJYZVKZKLTJ-UHFFFAOYSA-N	CC1(C)CC(=O)CC(C)(C)N1
NPC13318	USYGRXORRSAVFG-LZBMLJISSA-N	n.a.	n.a.	101316455	650.26	-3.719	1.754	2.303	14.0	5.0	207.74	15.0	4.0	InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6+/t22-,23-,26-,27-,28+,29-,30+,31-,32+/m1/s1	USYGRXORRSAVFG-LZBMLJISSA-N	CC(C)CC(=O)O[C@H]1[C@H]2[C@H](CC[C@@]2(COC(=O)C)O)C(=CO1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(cc2)O)O1)O)O)O
NPC133183	(2S)-2-Amino-5-[[Amino(Dimethylamino)Methylidene]Amino]Pentanoic Acid	(2S)-2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid	CHEMBL457530	123831	202.14	-1.441	-1.277	-3.729	6.0	5.0	102.44	7.0	0.0	InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1	YDGMGEXADBMOMJ-LURJTMIESA-N	OC(=O)[C@H](CCCNC(=N)N(C)C)N
NPC133205	MZSJGCPBOVTKHR-UHFFFAOYSA-N	n.a.	n.a.	14289	141.06	-2.96	2.166	3.716	1.0	0.0	12.36	1.0	1.0	InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2	MZSJGCPBOVTKHR-UHFFFAOYSA-N	C1CCC(CC1)N=C=S
NPC133209	Vitisin B	5-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol	CHEMBL2230305	16138152	906.27	-3.599	4.345	8.211	12.0	9.0	209.76	8.0	11.0	InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1	WZKKRZSJTLGPHH-QGYUWUKLSA-N	Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O
NPC133217	HBQNTFBQEGIAOY-CWUCWMPNSA-N	n.a.	n.a.	11146922	707.29	-4.004	2.317	4.239	13.0	2.0	172.99	12.0	6.0	InChI=1S/C38H45NO12/c1-20(40)46-26-18-25-35(3,4)30(42)28(47-21(2)41)31(49-33(44)23-16-12-9-13-17-23)36(25,5)29-27(48-32(43)22-14-10-8-11-15-22)24(19-39-7)37(6)34(45)50-38(26,29)51-37/h8-17,24-31,39,42H,18-19H2,1-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37+,38-/m0/s1	HBQNTFBQEGIAOY-CWUCWMPNSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H]([C@@H]([C@@H]([C@]2(C)[C@H]2[C@@H]([C@H](CNC)[C@]3(C)C(=O)O[C@]12O3)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)O
NPC133221	OJXPOESQKZPFOR-NCLRVDEFSA-N	n.a.	n.a.	21576629	351.15	-0.298	-1.867	-2.379	10.0	7.0	163.31	4.0	3.0	InChI=1S/C14H25NO9/c16-3-5-13(10(20)8-6(18)1-2-15(5)8)24-14-12(22)11(21)9(19)7(4-17)23-14/h5-14,16-22H,1-4H2/t5-,6+,7-,8-,9-,10+,11+,12-,13-,14+/m1/s1	OJXPOESQKZPFOR-NCLRVDEFSA-N	C1CN2[C@H](CO)[C@H]([C@H]([C@H]2[C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC133230	CJDRUOGAGYHKKD-RQBLFBSQSA-N	n.a.	n.a.	6100671	326.2	-3.54	2.628	2.39	4.0	2.0	46.94	1.0	7.0	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1	CJDRUOGAGYHKKD-RQBLFBSQSA-N	CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)c1ccccc1N4C
NPC133237	JEAKICNMCJBNSA-RUDMXATFSA-N	n.a.	n.a.	23274467	224.08	-3.688	3.127	3.393	2.0	0.0	26.3	3.0	1.0	InChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+	JEAKICNMCJBNSA-RUDMXATFSA-N	CC(=O)OC/C=C/C#CC#Cc1ccccc1
NPC133243	VVXZWGWGAMWPOU-YKLXCKDYSA-N	n.a.	n.a.	11972432	408.25	-3.891	1.432	1.994	6.0	4.0	107.22	3.0	4.0	InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19?,21+,22-,23-/m0/s1	VVXZWGWGAMWPOU-YKLXCKDYSA-N	CCC(=O)OC1[C@H]2CC[C@H]3C(=C)[C@@H]4C[C@@H](C(C)(C)[C@]4([C@@H](C[C@@]13C[C@@]2(C)O)O)O)O
NPC133252	RLDVZILFNVRJTL-SEHYRGLNSA-N	n.a.	n.a.	n.a.	946.55	-3.043	2.847	2.516	18.0	12.0	298.14	13.0	7.0	InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1	RLDVZILFNVRJTL-SEHYRGLNSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC133253	3-Oxoanticopalic Acid	(E)-5-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid	CHEMBL2036467	13858184	318.22	-3.873	2.985	3.883	3.0	1.0	54.37	4.0	2.0	InChI=1S/C20H30O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-16H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,20+/m0/s1	HZIPQMQRBXJVNO-KSVKHWKZSA-N	C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C
NPC133255	VTQOMMYPKOPITN-JSYOBCOMSA-N	n.a.	n.a.	n.a.	1196.53	-3.465	1.779	3.611	26.0	8.0	359.34	21.0	8.0	InChI=1S/C58H84O26/c1-13-38(62)82-57-28(8)77-43(21-58(57,10)70)81-36-18-40(73-24(4)49(36)66)80-35-19-42(74-25(5)48(35)65)84-56-32(55(72-12)52(69)47(64)23(3)59)15-30-14-31-16-34(22(2)46(63)44(31)50(67)45(30)51(56)68)79-41-20-37(78-29(9)60)54(27(7)76-41)83-39-17-33(61)53(71-11)26(6)75-39/h14,16,23-28,32-33,35-37,39-43,47-49,53-57,59,61,63-67,70H,13,15,17-21H2,1-12H3/t23-,24+,25-,26-,27+,28+,32-,33+,35+,36+,37-,39-,40+,41+,42-,43-,47+,48-,49-,53+,54+,55+,56-,57+,58-/m0/s1	VTQOMMYPKOPITN-JSYOBCOMSA-N	CCC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@]1(C)O)O[C@@H]1C[C@H](O[C@H](C)[C@@H]1O)O[C@@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@@H](Cc2cc3cc(c(C)c(c3c(c2C1=O)O)O)O[C@@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@H](C)O1)OC)O)OC(=O)C)[C@H](C(=O)[C@@H]([C@H](C)O)O)OC
NPC13326	VSYAVGJIENUTGR-LKWJOGBFSA-N	n.a.	n.a.	102595428	642.36	-2.322	1.122	1.146	12.0	7.0	207.54	13.0	5.0	InChI=1S/C34H50N4O8/c1-32-14-11-22(46-29(41)10-8-27(39)38-26(30(42)43)4-3-17-37-31(35)36)18-21(32)6-7-25-24(32)12-15-33(2)23(13-16-34(25,33)44)20-5-9-28(40)45-19-20/h5,9,19,21-26,44H,3-4,6-8,10-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t21-,22+,23-,24+,25-,26+,32+,33-,34+/m1/s1	VSYAVGJIENUTGR-LKWJOGBFSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)c1ccc(=O)oc1)OC(=O)CCC(=N[C@@H](CCCNC(=N)N)C(=O)O)O
NPC133272	BAIWMJSLFJWAQP-WSTLGDPDSA-N	n.a.	n.a.	12314971	272.25	-6.73	5.151	6.907	0.0	0.0	0.0	1.0	3.0	InChI=1S/C20H32/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17-,19+,20-/m1/s1	BAIWMJSLFJWAQP-WSTLGDPDSA-N	C=C[C@@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H]2CCCC3(C)C)C1
NPC133289	BDEUTUVWHAOBSE-WFELXYPGSA-N	n.a.	n.a.	n.a.	502.37	-4.812	3.775	4.331	5.0	2.0	83.83	7.0	4.0	InChI=1S/C31H50O5/c1-8-20(33)15-27(35)36-26-17-25-29(5)13-10-12-28(4,9-2)23(29)11-14-30(25,6)24-16-22(34)21(19(3)32)18-31(24,26)7/h18,20,22-26,33-34H,8-17H2,1-7H3/t20-,22+,23-,24-,25+,26-,28-,29-,30-,31+/m0/s1	BDEUTUVWHAOBSE-WFELXYPGSA-N	CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)(CC)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](C(=C[C@@]12C)C(=O)C)O)O
NPC133300	WJJFWGUVMIUWGG-QOUKUZOOSA-N	n.a.	n.a.	5459939	464.1	-3.758	-0.185	0.173	12.0	8.0	210.51	4.0	4.0	InChI=1S/C21H20O12/c22-6-14-16(27)18(29)19(30)21(32-14)33-20-11(26)5-13-15(17(20)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,16,18-19,21-24,26-30H,6H2/t14-,16-,18+,19-,21+/m1/s1	WJJFWGUVMIUWGG-QOUKUZOOSA-N	c1cc(c(cc1c1cc(=O)c2c(cc(c(c2O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)o1)O)O
NPC133302	(2S,3S)-3-Hydroxy-6-(2-Hydroxyethyl)-7-(Hydroxymethyl)-2,5-Dimethyl-2,3-Dihydroinden-1-One	(2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-7-(hydroxymethyl)-2,5-dimethyl-2,3-dihydroinden-1-one	CHEMBL1864404	44201981	250.12	-2.081	0.853	0.789	4.0	3.0	77.76	3.0	2.0	InChI=1S/C14H18O4/c1-7-5-10-12(14(18)8(2)13(10)17)11(6-16)9(7)3-4-15/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1	VUTYSCZGARSHDC-SDBXPKJASA-N	OCCc1c(C)cc2c(c1CO)C(=O)[C@H]([C@@H]2O)C
NPC133313	IFVYHJRLWCUVBB-UHFFFAOYSA-N	n.a.	n.a.	69816	99.01	-1.599	1.2	1.277	1.0	0.0	23.79	2.0	0.0	InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2	IFVYHJRLWCUVBB-UHFFFAOYSA-N	C=CCSC#N
NPC133340	GUBGYTABKSRVRQ-XLOQQCSPSA-N	n.a.	n.a.	84571	342.12	-0.409	-2.946	-2.547	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1	GUBGYTABKSRVRQ-XLOQQCSPSA-N	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O
NPC133353	YOJNWDYXALZJGT-UHFFFAOYSA-N	n.a.	n.a.	78384863	326.15	-4.185	3.672	4.844	4.0	2.0	70.67	0.0	4.0	InChI=1S/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3	YOJNWDYXALZJGT-UHFFFAOYSA-N	CC1=C(C)C2=CC(=O)c3c(c(c4c(C(C)CO4)c3O)O)C2(C)CC1
NPC133358	KOBUGDLTCAJTND-CPCIYWDDSA-N	n.a.	n.a.	n.a.	464.13	-4.362	0.838	1.208	11.0	6.0	175.37	5.0	4.0	InChI=1S/C22H24O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-6,15-16,19-25,27-29H,7-8H2,1H3/t15-,16-,19+,20-,21+,22+/m0/s1	KOBUGDLTCAJTND-CPCIYWDDSA-N	COc1cc(c2C(=O)C[C@@H](c3c(cccc3O[C@H]3[C@@H]([C@H]([C@@H]([C@H](CO)O3)O)O)O)O)Oc2c1)O
NPC133360	PRBUAZIWXABBBW-BFECWXROSA-N	n.a.	n.a.	5319025	538.13	-3.352	0.19	0.321	14.0	7.0	217.97	7.0	4.0	InChI=1S/C24H26O14/c1-33-10-6-8(4-5-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1	PRBUAZIWXABBBW-BFECWXROSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(c(c(c(c2o1)OC)O)OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC133365	QOJREGNIFUJIKR-BTDLBPIBSA-N	n.a.	n.a.	46209850	314.12	-3.973	2.519	3.558	5.0	0.0	61.83	1.0	4.0	InChI=1S/C18H18O5/c1-10-7-11-8-16(19)22-9-15(11)17(23-10)13-3-2-4-14-12(13)5-6-21-18(14)20/h2-4,10,17H,5-9H2,1H3/t10-,17-/m0/s1	QOJREGNIFUJIKR-BTDLBPIBSA-N	C[C@H]1CC2=C(COC(=O)C2)[C@H](c2cccc3c2CCOC3=O)O1
NPC133383	MDDYCNAAAZKNAJ-VXNVDRBHSA-N	n.a.	n.a.	11217292	138.1	-2.236	1.138	1.854	1.0	0.0	17.07	1.0	2.0	InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3/t7-,9-/m1/s1	MDDYCNAAAZKNAJ-VXNVDRBHSA-N	CC(C)[C@@]12CCC(=O)[C@H]2C1
NPC133389	7Alpha-Hydroxydehydroabietic Acid	(1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid	CHEMBL604665	13370053	316.2	-3.736	2.504	3.73	3.0	2.0	57.53	2.0	3.0	InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17-,19-,20-/m1/s1	GPFVBJYXFRIOFB-HNBVOPMISA-N	OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(C)C)C
NPC133392	5,7,3',4'-Tetrahydroxy-3-Methoxy-6-Geranylflavone	2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-methoxychromen-4-one	CHEMBL457262	11015855	452.18	-2.772	3.347	5.553	7.0	4.0	120.36	7.0	3.0	InChI=1S/C26H28O7/c1-14(2)6-5-7-15(3)8-10-17-19(28)13-21-22(23(17)30)24(31)26(32-4)25(33-21)16-9-11-18(27)20(29)12-16/h6,8-9,11-13,27-30H,5,7,10H2,1-4H3/b15-8+	SFMXXEOUUFGNQC-OVCLIPMQSA-N	CC(=CCC/C(=C/Cc1c(cc2c(c1O)c(=O)c(c(c1ccc(c(c1)O)O)o2)OC)O)/C)C
NPC133400	WXZJPSUOIKPJHP-UHFFFAOYSA-N	n.a.	n.a.	n.a.	352.13	-3.949	3.507	5.097	5.0	1.0	68.9	5.0	3.0	InChI=1S/C21H20O5/c1-13(2)8-9-25-16-10-18(22)20-19(11-16)26-12-17(21(20)23)14-4-6-15(24-3)7-5-14/h4-8,10-12,22H,9H2,1-3H3	WXZJPSUOIKPJHP-UHFFFAOYSA-N	CC(=CCOc1cc(c2c(c1)occ(c1ccc(cc1)OC)c2=O)O)C
NPC133403	VMVVNMFBZCEQAV-SGJFDGIVSA-N	n.a.	n.a.	n.a.	740.43	-3.713	3.353	3.049	13.0	7.0	196.99	6.0	8.0	InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)27(16-41)52-36)9-12-40(49-6)19(2)29-26(54-40)15-25-23-8-7-21-13-22(42)14-28(39(21,5)24(23)10-11-38(25,29)4)53-37-35(48)32(45)30(43)20(3)51-37/h7,18-20,22-37,41-48H,8-17H2,1-6H3/t18-,19-,20+,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+/m0/s1	VMVVNMFBZCEQAV-SGJFDGIVSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](C)O2)O)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC133404	BMPKVVLYKVNDQD-JOKWBPRCSA-N	n.a.	n.a.	n.a.	547.31	-3.809	3.34	4.415	9.0	5.0	148.54	7.0	4.0	InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23-,25-,26-,27-,28+,29+,30+/m1/s1	BMPKVVLYKVNDQD-JOKWBPRCSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([C@](C)(CO)[C@@]5([C@H](C[C@@]34C)O)O)O)[C@H]2[C@H]1C)C(=O)O
NPC133414	XTSVKUJYTUPYRJ-IOIHQWRNSA-N	n.a.	n.a.	54607996	600.3	-3.613	1.696	1.758	11.0	4.0	147.02	9.0	7.0	InChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,21-,22-,23+,24?,25?,27-,28+,29-,30-,31?,32-/m0/s1	XTSVKUJYTUPYRJ-IOIHQWRNSA-N	CCN1C[C@@]2(CCC(C34[C@@H]5C[C@H]6[C@H](C[C@]([C@](C[C@H]23)([C@H]14)O)([C@]5(C6OC)O)O)OC)OC)OC(=O)c1ccccc1N=C(C)O
NPC13342	FNXJKVNOUQAQMB-REOHCLBHSA-N	n.a.	n.a.	6454151	176.04	-0.794	-1.421	-2.71	7.0	5.0	129.72	5.0	0.0	InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1	FNXJKVNOUQAQMB-REOHCLBHSA-N	C([C@@H](C(=O)O)NC(=O)C(=O)O)N
NPC133429	SKSWXHZBFRPYAH-WLTWKNCHSA-N	n.a.	n.a.	5471661	556.43	-7.733	6.793	9.065	2.0	0.0	26.3	4.0	6.0	InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3/b17-14+/t26-,27+,30+,31-,32+,34+,36-,37+,38-,39-/m1/s1	SKSWXHZBFRPYAH-WLTWKNCHSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C/c3ccccc3)[C@@H]2[C@H]1C
NPC133430	Albiflorin	n.a.	CHEMBL1939883	15558591	480.16	-3.258	-0.259	0.37	11.0	5.0	172.21	7.0	6.0	InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22+,23-/m0/s1	QQUHMASGPODSIW-MBOWWSQSSA-N	OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@]3(COC(=O)c3ccccc3)C(=O)O[C@@]2(C)C[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O
NPC133435	UZXKSNXOPFPOKK-MDZDMXLPSA-N	n.a.	n.a.	14543489	252.25	-5.142	4.409	6.189	1.0	0.0	17.07	14.0	0.0	InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h9-10,17H,2-8,11-16H2,1H3/b10-9+	UZXKSNXOPFPOKK-MDZDMXLPSA-N	CCCCCCCC/C=C/CCCCCCC=O
NPC133449	AVWOAZKGRYJFOW-FQCYYIHJSA-N	n.a.	n.a.	6325124	1038.47	-3.241	1.329	1.618	22.0	12.0	358.58	12.0	8.0	InChI=1S/C48H78O22S/c1-43(2)14-15-48(42(61)68-39-36(59)33(56)30(53)23(18-49)64-39)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)67-41-38(35(58)32(55)25(20-51)66-41)69-71(62,63)70-40-37(60)34(57)31(54)24(19-50)65-40/h8,22-41,49-60H,9-20H2,1-7H3/t22?,23-,24-,25-,26?,27?,28?,29?,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,45?,46?,47?,48?/m1/s1	AVWOAZKGRYJFOW-FQCYYIHJSA-N	CC1(C)CCC2(C(C1)C1=CCC3C4(C)CCC(C(C)(C)C4CCC3(C)C1(C)CC2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OS(=O)(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC133458	SLWWJZMPHJJOPH-PHDIDXHHSA-N	n.a.	n.a.	439774	172.04	-0.398	-0.343	-1.01	5.0	5.0	101.15	1.0	1.0	InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1	SLWWJZMPHJJOPH-PHDIDXHHSA-N	C1=C(C[C@H]([C@@H](C1=O)O)O)C(=O)O
NPC133459	VLWAVQMAMACHCI-OYUGGWHLSA-N	n.a.	n.a.	102445601	1352.66	-2.823	0.649	0.6	30.0	17.0	471.74	16.0	11.0	InChI=1S/C64H104O30/c1-25-36(70)39(73)43(77)53(85-25)90-47-26(2)86-56(46(80)50(47)93-55-45(79)41(75)49(32(21-66)88-55)92-54-44(78)40(74)48(31(20-65)87-54)91-52-42(76)37(71)29(68)22-83-52)94-51-38(72)30(69)23-84-57(51)89-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50-,51+,52-,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1	VLWAVQMAMACHCI-OYUGGWHLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)[C@]1(C)CO)O)O)O)O)O
NPC133461	Mansonone C	3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione	CHEMBL508283	21742	228.12	-3.526	2.988	4.012	2.0	2.0	40.46	0.0	2.0	InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3	GREWJSSEUGRGIT-UHFFFAOYSA-N	CC1=Cc2c(ccc(c2C(=O)C1=O)C)C(C)C
NPC133463	Cirrhopetalanthin	1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol	CHEMBL359501	9982511	478.14	-7.177	3.773	6.653	6.0	4.0	99.38	3.0	6.0	InChI=1S/C30H22O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3-14,31-34H,1-2H3	CNLFNDMTGHNGIV-UHFFFAOYSA-N	COc1cc(c(c2ccc3cc(ccc3c12)O)c1c2ccc3cc(ccc3c2c(cc1O)OC)O)O
NPC133474	MSKVJEAKVWAQTA-JFPZSYFPSA-N	n.a.	n.a.	10190081	678.16	-2.786	1.655	3.138	15.0	8.0	257.81	13.0	4.0	InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1	MSKVJEAKVWAQTA-JFPZSYFPSA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H]1CC(C[C@H](C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)(C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O
NPC133485	QXSOYBBYHNOUSH-SJCJKPOMSA-N	n.a.	n.a.	442823	300.1	-4.006	2.935	2.544	5.0	1.0	57.15	2.0	4.0	InChI=1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1	QXSOYBBYHNOUSH-SJCJKPOMSA-N	COc1cc2c(cc1OC)OC[C@H]1c3ccc(cc3O[C@@H]21)O
NPC133501	WQCJOKYOIJVEFN-ZDUSSCGKSA-N	n.a.	n.a.	439310	286.08	-3.794	2.418	2.695	5.0	2.0	75.99	2.0	3.0	InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1	WQCJOKYOIJVEFN-ZDUSSCGKSA-N	COc1ccc([C@@H]2COc3cc(ccc3C2=O)O)c(c1)O
NPC133506	Asiaticoside B	n.a.	CHEMBL449193	16091660	642.38	-4.763	3.944	4.459	9.0	3.0	131.75	6.0	7.0	InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3/t19-,21-,23+,24+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1	OICQARGRQPYOBP-CTECLONPSA-N	CC(C)C(=O)C1=C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]65C[C@@]46C[C@H]([C@]23C)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1
NPC133511	PCSZTTAMZGNQNB-KBPBESRZSA-N	n.a.	n.a.	26176669	294.11	-2.318	0.937	0.876	6.0	3.0	100.13	4.0	2.0	InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14-/m0/s1	PCSZTTAMZGNQNB-KBPBESRZSA-N	CC(C)([C@H]([C@H](c1cc2ccc(=O)oc2cc1OC)O)O)O
NPC133513	QKVCTWTVHSDDGI-ZGVCCVRISA-N	n.a.	n.a.	91746673	224.18	-1.735	2.544	2.638	2.0	2.0	40.46	3.0	1.0	InChI=1S/C14H24O2/c1-6-10-7-13(15)12(14(4,5)16)8-11(10)9(2)3/h6,10-13,15-16H,1-2,7-8H2,3-5H3/t10-,11+,12?,13-/m1/s1	QKVCTWTVHSDDGI-ZGVCCVRISA-N	C=C[C@@H]1C[C@H](C(C[C@H]1C(=C)C)C(C)(C)O)O
NPC133516	HONCJSMMDBFKAX-UMZFHEKASA-N	n.a.	n.a.	24775141	542.19	-4.047	1.292	2.422	10.0	1.0	137.96	6.0	4.0	InChI=1S/C26H35ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h13,17-22,32H,1,7-11H2,2-6H3/t13-,17-,18-,19-,20+,21-,22-,24-,25-,26-/m0/s1	HONCJSMMDBFKAX-UMZFHEKASA-N	C=C1CC[C@@H]([C@@]2(C)[C@H](CC[C@]3(CO3)[C@@H]2[C@@H]([C@@]2([C@@H](C)C(=O)O[C@H]2[C@H]1Cl)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC133521	DKLJKHHRNQIMFH-OSKCDMFQSA-N	n.a.	n.a.	n.a.	752.47	-2.768	4.158	7.243	12.0	4.0	186.12	35.0	1.0	InChI=1S/C38H72O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-33(39)47-28-31(49-34(40)27-25-23-21-19-16-14-12-10-8-6-4-2)29-48-38-37(43)36(42)35(41)32(50-38)30-51(44,45)46/h31-32,35-38,41-43H,3-30H2,1-2H3,(H,44,45,46)/t31-,32-,35-,36+,37-,38+/m1/s1	DKLJKHHRNQIMFH-OSKCDMFQSA-N	CCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CS(=O)(=O)O)O1)O)O)O)OC(=O)CCCCCCCCCCCCC
NPC13353	ZCVDLJXIVVGRBZ-INIZCTEOSA-N	n.a.	n.a.	n.a.	370.11	-3.453	2.681	3.375	7.0	4.0	120.36	1.0	4.0	InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3/t16-/m0/s1	ZCVDLJXIVVGRBZ-INIZCTEOSA-N	CC1(C)[C@H](Cc2cc(cc(c2O1)O)c1coc2cc(cc(c2c1=O)O)O)O
NPC133537	QJFVGCOOBWZFDL-AAZCYQLISA-N	n.a.	n.a.	10871609	404.18	-4.78	3.281	3.545	7.0	2.0	86.61	6.0	3.0	InChI=1S/C22H30O3/c1-15(2)11-20(23)12-17(4)8-6-7-16(3)9-10-19-14-21(24)18(5)13-22(19)25/h8-9,13-15H,6-7,10-12H2,1-5H3/b16-9+,17-8+	QJFVGCOOBWZFDL-AAZCYQLISA-N	CC(C)CC(=O)C/C(=C/CC/C(=C/CC1=CC(=O)C(=CC1=O)C)/C)/C
NPC13354	YHVZKDRAJHNHJX-HYIBBFQISA-N	n.a.	n.a.	n.a.	782.48	-3.159	3.603	3.354	13.0	9.0	218.99	10.0	6.0	InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10,22-38,43-51H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-/m1/s1	YHVZKDRAJHNHJX-HYIBBFQISA-N	CC(=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC133566	BQTYHFZQSAKNQU-JBHPJWCOSA-N	n.a.	n.a.	101671038	469.27	-3.477	1.079	0.341	9.0	4.0	121.08	5.0	6.0	InChI=1S/C24H39NO8/c1-25-9-21(10-30-2)7-6-12(31-3)23-11-8-22(28)18(26)13(11)24(29,19(27)20(22)33-5)14(17(23)25)15(32-4)16(21)23/h11-20,26-29H,6-10H2,1-5H3/t11-,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22-,23+,24-/m1/s1	BQTYHFZQSAKNQU-JBHPJWCOSA-N	CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)([C@H]([C@@H]6OC)O)O)O)O)OC)COC
NPC133567	JNHIUGKYXOYDMR-LJDWRWTJSA-N	n.a.	n.a.	n.a.	112.09	-1.543	1.852	2.126	1.0	0.0	9.23	1.0	1.0	InChI=1S/C22H22O12/c1-31-13-3-2-8(4-9(13)24)14-6-11(26)16-10(25)5-12(27)20(21(16)32-14)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3/t15-,17-,18+,19-,22+/m0/s1	JNHIUGKYXOYDMR-LJDWRWTJSA-N	COc1ccc(cc1O)c1cc(=O)c2c(cc(c(c2o1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC133574	GSNMNPBWIVTHHA-YGZRBXPVSA-N	n.a.	n.a.	14335233	266.15	-2.202	1.276	1.669	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h4,8-13,16-17H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13-,15-/m0/s1	GSNMNPBWIVTHHA-YGZRBXPVSA-N	CC1=CC[C@H]([C@]2(C)C[C@@H]([C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12)O)O
NPC133579	2Alpha,3Alpha-Dihydroxyolea-5,12-Dien-28-Oic Acid	(4aS,6aS,6aS,6bR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid	CHEMBL519321	44576059	470.34	-4.489	4.151	5.565	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,10,19-20,22-23,31-32H,9,11-17H2,1-7H3,(H,33,34)/t19-,20+,22+,23+,27-,28+,29+,30-/m0/s1	KNEXUHUBWRLDNK-MKLORTINSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@H](C(C)(C)C5=CC[C@@]34C)O)O)[C@@H]2C1)C(=O)O
NPC133588	2Beta,3Alpha,9Alpha-Trihydroxy-5Alpha-Ergosta-7,22-Diene	(2S,3S,5S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol	CHEMBL491165	44566406	430.34	-5.276	5.248	5.936	3.0	3.0	60.69	4.0	4.0	InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24-,25-,26+,27-,28+/m0/s1	RVWGLBNUTMYAOL-DABZZXQESA-N	CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C2=CC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C2)O)O)C)C)C
NPC133593	WTKPOZCPQVMNOI-UHFFFAOYSA-N	n.a.	n.a.	536940	280.31	-7.219	4.945	9.203	0.0	0.0	0.0	2.0	1.0	InChI=1S/C20H40/c1-3-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(19)4-2/h19-20H,3-18H2,1-2H3	WTKPOZCPQVMNOI-UHFFFAOYSA-N	CCC1CCCCCCCCCCCCCCC1CC
NPC133594	YSSFBMRXSHCURK-UHFFFAOYSA-N	n.a.	n.a.	5316844	344.09	-3.975	2.743	3.175	7.0	2.0	98.36	4.0	3.0	InChI=1S/C18H16O7/c1-22-13-5-4-9(6-15(13)23-2)14-8-11(20)16-10(19)7-12(21)17(24-3)18(16)25-14/h4-8,19,21H,1-3H3	YSSFBMRXSHCURK-UHFFFAOYSA-N	COc1ccc(cc1OC)c1cc(=O)c2c(cc(c(c2o1)OC)O)O
NPC133600	Ligustilide	(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one	CHEMBL481246	5319022	190.1	-3.482	4.032	4.046	2.0	1.0	33.37	2.0	2.0	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-	IQVQXVFMNOFTMU-FLIBITNWSA-N	CCC/C=C/1\OC(=O)C2=C1CCC=C2
NPC133609	Notoamide F	n.a.	CHEMBL461207	25180710	461.23	-4.544	4.016	4.65	7.0	2.0	83.66	1.0	8.0	InChI=1S/C27H31N3O4/c1-24(2)11-9-14-16(34-24)8-7-15-18-20(28-19(14)15)25(3,4)17-13-26-10-6-12-30(26)23(32)27(17,21(18)33-5)29-22(26)31/h7-9,11,17,21,28H,6,10,12-13H2,1-5H3,(H,29,31)/t17-,21-,26-,27+/m0/s1	RWPUAUNPEMCSNR-CZQHCSHRSA-N	CO[C@H]1c2c3ccc4c(c3[nH]c2C([C@H]2[C@]31N=C(O)[C@@]1(N(C3=O)CCC1)C2)(C)C)C=CC(O4)(C)C
NPC133614	HCNJABPCRMQADU-JPZRGWJUSA-N	n.a.	n.a.	n.a.	672.3	-5.323	3.766	4.205	11.0	2.0	132.86	13.0	6.0	InChI=1S/C38H44N2O9/c1-7-22(2)34(42)39-30-14-11-19-40(30)35(43)33-31(24-12-9-8-10-13-24)38(25-15-17-26(45-4)18-16-25)36(48-23(3)41)37(33,44)32-28(47-6)20-27(46-5)21-29(32)49-38/h8-10,12-13,15-18,20-22,30-31,33,36,44H,7,11,14,19H2,1-6H3,(H,39,42)/t22-,30+,31+,33-,36-,37+,38+/m1/s1	HCNJABPCRMQADU-JPZRGWJUSA-N	CC[C@@H](C)C(=N[C@@H]1CCCN1C(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(c3ccc(cc3)OC)[C@@H]([C@@]1(c1c(cc(cc1O2)OC)OC)O)OC(=O)C)O
NPC133615	ZNFOZNHPSXOGHL-VLAWLAFXSA-N	n.a.	n.a.	54752155	1678.75	-2.319	-1.795	-1.706	41.0	23.0	639.27	24.0	13.0	InChI=1S/C75H122O41/c1-8-30(80)33-17-26(2)75(116-33)16-15-73(6)29-9-10-39-71(4,28(29)11-14-74(73,75)7)13-12-40(72(39,5)25-79)110-65-54(96)50(92)45(87)38(108-65)24-103-69-61(43(85)32(82)22-101-69)114-70-62(115-64-53(95)49(91)41(83)27(3)104-64)60(48(90)36(20-78)107-70)113-68-57(99)59(47(89)35(19-77)106-68)112-67-56(98)58(46(88)34(18-76)105-67)111-66-55(97)51(93)44(86)37(109-66)23-102-63-52(94)42(84)31(81)21-100-63/h26-27,31-70,76-79,81-99H,8-25H2,1-7H3/t26-,27+,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+/m1/s1	ZNFOZNHPSXOGHL-VLAWLAFXSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC133616	BYBDRFPMKPUWDZ-UHFFFAOYSA-N	n.a.	n.a.	13657696	642.22	-1.495	0.097	-1.116	16.0	6.0	245.04	7.0	6.0	InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3	BYBDRFPMKPUWDZ-UHFFFAOYSA-N	CC1C2CC3C45COC(C5C(C(=O)O3)OC(=O)C)(C(C(C4C2(C)C=C(C1=O)OC1C(C(C(C(CO)O1)O)O)O)O)O)C(=O)OC
NPC133617	UBJDLKGJDZONCO-ZBLYBZFDSA-N	n.a.	n.a.	102097660	462.17	-5.195	3.567	4.908	7.0	2.0	94.45	6.0	5.0	InChI=1S/C27H26O7/c1-14(28)33-13-21-20-12-19-15(4-5-16-8-18(29)11-25(32-3)26(16)19)9-23(20)34-27(21)17-6-7-22(30)24(10-17)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3/t21-,27+/m1/s1	UBJDLKGJDZONCO-ZBLYBZFDSA-N	CC(=O)OC[C@@H]1c2cc3-c4c(CCc3cc2O[C@H]1c1ccc(c(c1)OC)O)cc(cc4OC)O
NPC133629	KLLRPLZFCXKGFP-UHFFFAOYSA-N	n.a.	n.a.	9855566	164.13	-0.423	2.019	1.728	2.0	0.0	17.82	1.0	2.0	InChI=1S/C10H16N2/c1-8(2)9-7-11-10-5-3-4-6-12(9)10/h7-8H,3-6H2,1-2H3	KLLRPLZFCXKGFP-UHFFFAOYSA-N	CC(C)c1cnc2CCCCn12
NPC133630	YOYILQOFXGRDNP-YEWAZTOLSA-N	n.a.	n.a.	n.a.	640.41	-5.427	4.164	5.84	5.0	1.0	80.67	15.0	1.0	InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-40-35(7)25-39(47-37(9)44)28-42(40,10)11)16-12-13-17-30(2)20-15-21-32(4)41(46)26-34(6)33(5)24-38(45)27-36(8)43/h12-21,38-39,45H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,34-33+/t38-,39+/m0/s1	YOYILQOFXGRDNP-YEWAZTOLSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C/C(=C(\C)/C[C@@H](CC(=O)C)O)/C)/C=C/C=C(\C)/C#CC1=C(C)C[C@H](CC1(C)C)OC(=O)C
NPC133638	BTRXVUWHEUEVOS-UHFFFAOYSA-N	n.a.	n.a.	n.a.	508.12	-3.561	0.079	0.394	13.0	7.0	208.74	6.0	4.0	InChI=1S/C13H16O3/c1-8-11(4-5-14)10(7-15)6-9-2-3-12(16)13(8)9/h6,14-15H,2-5,7H2,1H3	BTRXVUWHEUEVOS-UHFFFAOYSA-N	Cc1c(CCO)c(cc2CCC(=O)c12)CO
NPC133642	DJYWGTBEZVORGE-CVWWDKSYSA-N	n.a.	n.a.	21119906	220.18	-3.614	3.895	3.726	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3/t9-,11+,12?,13+,15-/m1/s1	DJYWGTBEZVORGE-CVWWDKSYSA-N	C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC(C3=C)O
NPC133646	IBKFXCFBLZDABS-UHFFFAOYSA-N	n.a.	n.a.	n.a.	350.19	-0.821	-0.798	-0.596	8.0	6.0	139.84	8.0	1.0	InChI=1S/C19H18O6/c1-9(2)4-3-5-10-13(21)8-14(22)15-16(23)11-6-7-12(20)17(24)19(11)25-18(10)15/h6-8,20-22,24H,1,3-5H2,2H3	IBKFXCFBLZDABS-UHFFFAOYSA-N	C=C(C)CCCc1c(cc(c2c(=O)c3ccc(c(c3oc12)O)O)O)O
NPC133650	FIGUSWFYYYSJLX-CEMHTAPLSA-N	n.a.	n.a.	n.a.	524.17	-0.796	-0.563	-2.263	15.0	9.0	240.75	7.0	5.0	InChI=1S/C21H32O15/c22-1-6-10(24)13(27)15(29)20(33-6)32-4-5-3-31-19(9-8(5)12(26)18-17(9)35-18)36-21-16(30)14(28)11(25)7(2-23)34-21/h3,6-30H,1-2,4H2/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,19+,20-,21+/m1/s1	FIGUSWFYYYSJLX-CEMHTAPLSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](OCC2=CO[C@H]([C@@H]3[C@H]2[C@@H]([C@H]2[C@@H]3O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O
NPC133666	HAPYGVXWHYQMIJ-GEINJRJHSA-N	n.a.	n.a.	97044524	366.2	-3.279	1.825	1.514	6.0	2.0	85.22	3.0	5.0	InChI=1S/C20H30O6/c1-17(2,25-23)12-11-20-9-6-14-18(3,15(20)10-13(12)24-26-20)7-5-8-19(14,4)16(21)22/h11,13-15,23H,5-10H2,1-4H3,(H,21,22)/t13-,14+,15+,18-,19-,20-/m0/s1	HAPYGVXWHYQMIJ-GEINJRJHSA-N	CC(C)(C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@H]2C[C@@H]1OO3)OO
NPC133667	HXFWYUHXECJSGF-WJOKGBTCSA-N	n.a.	n.a.	n.a.	525.42	-4.319	5.478	10.247	4.0	2.0	62.32	21.0	2.0	InChI=1S/C34H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(36)38-26-31(34(4,5)37)30-25-35-32-23-22-28(24-29(30)32)21-20-27(2)3/h20,22-25,31,35,37H,6-19,21,26H2,1-5H3/t31-/m1/s1	HXFWYUHXECJSGF-WJOKGBTCSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](c1c[nH]c2ccc(CC=C(C)C)cc12)C(C)(C)O
NPC13367	MLBPCDDHLQCMGP-RAXDMVSQSA-N	n.a.	CHEMBL497706	11962104	384.17	-4.708	2.429	2.708	7.0	0.0	77.43	4.0	6.0	InChI=1S/C21H24N2O5/c1-4-14-17-12-10-27-19(18(17)28-11(2)24)21(9-15(12)22-14)13-7-5-6-8-16(13)23(26-3)20(21)25/h5-8,12,15,17-19H,4,9-10H2,1-3H3/t12-,15+,17-,18-,19-,21+/m1/s1	MLBPCDDHLQCMGP-RAXDMVSQSA-N	CCC1=N[C@H]2C[C@]3(c4ccccc4N(C3=O)OC)[C@H]3[C@@H]([C@@H]1[C@@H]2CO3)OC(=O)C
NPC133671	Astragalin	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL233930	5282102	448.1	-3.998	0.34	0.57	11.0	7.0	190.28	4.0	4.0	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1	JPUKWEQWGBDDQB-QSOFNFLRSA-N	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC133674	VRPRIAVYSREHAN-UHFFFAOYSA-N	n.a.	n.a.	17628	246.23	-6.905	5.021	7.559	0.0	0.0	0.0	10.0	1.0	InChI=1S/C18H30/c1-3-4-5-6-7-8-9-11-14-17(2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3	VRPRIAVYSREHAN-UHFFFAOYSA-N	CCCCCCCCCCC(C)c1ccccc1
NPC133677	SYXKKJDQNXPUSI-HDJUQUQRSA-N	n.a.	CHEMBL444960	11620845	540.31	-4.796	4.328	5.459	7.0	2.0	110.13	11.0	4.0	InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1	SYXKKJDQNXPUSI-HDJUQUQRSA-N	CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C
NPC133698	Cumambrin A	[(3aR,4S,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate	CHEMBL190755	174867	306.15	-2.641	1.618	0.956	5.0	1.0	72.83	2.0	3.0	InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,15-,17-/m1/s1	XMJROHDIQQOWTO-NRPXGKOBSA-N	CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2)C
NPC133703	JTROEEVVYGRQMU-GROLTZPXSA-N	n.a.	n.a.	101273497	700.27	-4.721	1.408	2.905	14.0	1.0	191.17	11.0	5.0	InChI=1S/C36H44O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23+,24-,26-,27-,28-,29?,30+,34+,35-,36+/m0/s1	JTROEEVVYGRQMU-GROLTZPXSA-N	C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@H]3C(=C)[C@]4([C@@H](C(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@H]3O)OC(=O)C)OC12)OC(=O)C
NPC133707	PKOZWNBFTGKTDQ-UHFFFAOYSA-N	n.a.	n.a.	569791	254.09	-4.416	2.866	3.188	3.0	0.0	43.37	3.0	4.0	InChI=1S/C16H14O3/c17-15-12-8-6-11(7-9-12)10-14(15)19-16(18)13-4-2-1-3-5-13/h1-6,8,10-12H,7,9H2	PKOZWNBFTGKTDQ-UHFFFAOYSA-N	c1ccc(cc1)C(=O)OC1=CC2C=CC(CC2)C1=O
NPC13373	YUPPWYNUUOSXAI-UHFFFAOYSA-N	n.a.	n.a.	5479775	274.05	-3.533	2.171	2.155	6.0	3.0	100.13	1.0	3.0	InChI=1S/C14H10O6/c1-19-9-3-2-7-12(17)11-8(16)4-6(15)5-10(11)20-14(7)13(9)18/h2-5,15-16,18H,1H3	YUPPWYNUUOSXAI-UHFFFAOYSA-N	COc1ccc2c(=O)c3c(cc(cc3oc2c1O)O)O
NPC133742	XLYBDSYQEKATOJ-FPHBVAISSA-N	n.a.	n.a.	n.a.	246.13	-2.898	1.056	2.03	3.0	0.0	43.37	5.0	1.0	InChI=1S/C15H18O3/c1-10(2)5-6-13-12(4)15(17)18-14(13)9-11(3)7-8-16/h5-8,13-14H,1,4,9H2,2-3H3/b6-5+,11-7-/t13-,14+/m0/s1	XLYBDSYQEKATOJ-FPHBVAISSA-N	C=C(C)/C=C/[C@H]1C(=C)C(=O)O[C@@H]1C/C(=C\C=O)/C
NPC133744	CFQKEQFAVMVVIF-KXMHTTHWSA-N	n.a.	n.a.	n.a.	316.2	-4.09	3.64	3.892	3.0	1.0	49.83	2.0	3.0	InChI=1S/C20H28O3/c1-12(2)9-14-10-15(11-21)16-7-8-20(4)17(23-20)6-5-13(3)18(16)19(14)22/h9-11,14,16-19,22H,3,5-8H2,1-2,4H3/t14-,16-,17-,18+,19+,20+/m1/s1	CFQKEQFAVMVVIF-KXMHTTHWSA-N	CC(=C[C@@H]1C=C(C=O)[C@H]2CC[C@@]3(C)[C@@H](CCC(=C)[C@@H]2[C@H]1O)O3)C
NPC133747	RFPZGZUMXXMVEL-UBSYNHCDSA-N	n.a.	n.a.	11968794	640.13	-3.448	0.008	-0.113	18.0	11.0	306.73	7.0	5.0	InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/p-1/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1	RFPZGZUMXXMVEL-UBSYNHCDSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)[O-])O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC133755	NQXNNCAQMVIHBL-AWPVFBCSSA-N	n.a.	n.a.	102532600	320.24	-4.144	3.722	3.746	3.0	0.0	38.83	1.0	4.0	InChI=1S/C20H32O3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)21)7-11-20(5,23-19)16-12-22-16/h13-14,16H,6-12H2,1-5H3/t13-,14-,16-,18-,19+,20-/m1/s1	NQXNNCAQMVIHBL-AWPVFBCSSA-N	CC1(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@](C)([C@H]4CO4)O3)[C@]2(C)CCC1=O
NPC133757	VYYRFVUZZLMBPA-QOTGBRPGSA-N	n.a.	n.a.	n.a.	498.33	-5.008	5.411	7.594	5.0	1.0	80.67	10.0	2.0	InChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)31(17-14-21(5)6,25(32)22(7)8)28(34)29(9,27(23)36-24)16-13-20(3)4/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1	VYYRFVUZZLMBPA-QOTGBRPGSA-N	CC(=CCC[C@@](C)([C@@H]1CC2=C([C@](C)(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C)C)C2=O)O1)O)C
NPC133758	Guvacine Hydrochloride	1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride	CHEMBL1256362	11957555	127.06	0.145	-1.273	-2.392	3.0	2.0	49.33	1.0	1.0	InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h2,7H,1,3-4H2,(H,8,9);1H	FGNUNVVTHHKDAM-UHFFFAOYSA-N	OC(=O)C1=CCCNC1.Cl
NPC133760	MSLKMRUEVOYOOZ-NHWRSDPDSA-L	n.a.	n.a.	45109779	884.55	-3.949	7.472	11.391	10.0	4.0	149.9	23.0	6.0	InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p-2/b34-25-;	MSLKMRUEVOYOOZ-NHWRSDPDSA-L	C=Cc1c(C)c2=CC3=NC(=C4C(C(=O)C5=C(C)C(=CC6=C(CC)C(=C[O-])C(=N6)C=c1[n-]2)N=C45)C(=O)OC)C(CCC(=O)OC/C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)C3C.[Mg+2]
NPC133764	NBGQZFQREPIKMG-SKPJQDMCSA-N	n.a.	n.a.	17750985	456.36	-4.633	5.125	6.221	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30+/m1/s1	NBGQZFQREPIKMG-SKPJQDMCSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([C@](C)([C@@H]5CC[C@@]34C)C(=O)O)O)[C@@H]2[C@H]1C
NPC133765	GUBXYMKIJFOYOA-WSRCIYAPSA-N	n.a.	n.a.	53477912	390.06	-0.483	-1.425	-2.79	13.0	5.0	206.35	10.0	1.0	InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1	GUBXYMKIJFOYOA-WSRCIYAPSA-N	C(C(COP(=O)(O)OC1[C@@H]([C@H](C(C([C@@H]1O)O)O)O)O)OC=O)OC=O
NPC13377	LTYUEHHTNMCSPR-ZRCGQRJVSA-N	n.a.	n.a.	n.a.	176.08	-2.597	2.906	2.881	2.0	0.0	26.3	4.0	1.0	InChI=1S/C25H28O5/c1-14(2)4-10-19-15(3)5-11-20(16-6-8-17(26)9-7-16)23(19)25(30)24-21(28)12-18(27)13-22(24)29/h4-9,12-13,19-20,23,26-29H,10-11H2,1-3H3/t19-,20+,23-/m1/s1	LTYUEHHTNMCSPR-ZRCGQRJVSA-N	CC(=CC[C@@H]1C(=CC[C@@H](c2ccc(cc2)O)[C@@H]1C(=O)c1c(cc(cc1O)O)O)C)C
NPC133771	(4R)-4-Hydroxy-4-Methyloxan-2-One	(4R)-4-hydroxy-4-methyloxan-2-one	CHEMBL1401520	6419891	130.06	-0.988	0.409	-0.016	3.0	1.0	46.53	0.0	1.0	InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m1/s1	JYVXNLLUYHCIIH-ZCFIWIBFSA-N	C[C@]1(CCOC(=O)C1)O
NPC133788	CDGJALSODSFJMM-OAHLLOKOSA-N	n.a.	n.a.	n.a.	234.16	-3.971	3.168	3.291	2.0	1.0	37.3	0.0	2.0	InChI=1S/C15H22O2/c1-9(2)10-6-14(3,4)7-11-13(10)12(16)8-15(11,5)17/h6,9,17H,7-8H2,1-5H3/t15-/m1/s1	CDGJALSODSFJMM-OAHLLOKOSA-N	CC(C)C1=CC(C)(C)CC2=C1C(=O)C[C@@]2(C)O
NPC133789	XBUDJYQWKSZGTP-BKQXBYFJSA-N	n.a.	n.a.	11181897	782.38	-1.58	5.727	12.071	8.0	6.0	139.84	13.0	6.0	InChI=1S/C50H54O8/c1-27(2)11-9-13-29(5)15-17-57-33-23-37-43(35-19-31(7)21-39(51)45(35)49(55)47(37)41(53)25-33)44-36-20-32(8)22-40(52)46(36)50(56)48-38(44)24-34(26-42(48)54)58-18-16-30(6)14-10-12-28(3)4/h11-12,15-16,19-26,43-44,51-54H,9-10,13-14,17-18H2,1-8H3/b29-15+,30-16+/t43-,44+	XBUDJYQWKSZGTP-BKQXBYFJSA-N	CC(=CCC/C(=C/COc1cc2[C@H](c3cc(C)cc(c3C(=O)c2c(c1)O)O)[C@@H]1c2cc(C)cc(c2C(=O)c2c1cc(cc2O)OC/C=C(\C)/CCC=C(C)C)O)/C)C
NPC133792	1,2,3,4,4A,5,6,7,8,8A-Decahydronaphthalene	1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene	CHEMBL1491920	7044	138.14	-5.136	4.028	4.8	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2	NNBZCPXTIHJBJL-UHFFFAOYSA-N	C1CCC2CCCCC2C1
NPC133807	OVXLNQAYPUEDSI-LVIQKLEBSA-N	n.a.	n.a.	71300866	343.25	-4.1	2.749	2.092	3.0	2.0	43.7	1.0	7.0	InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17+,18?,19-,20+,21?,22?/m1/s1	OVXLNQAYPUEDSI-LVIQKLEBSA-N	CCN1C[C@]2(C)CCCC34[C@@H]2CC(C14)C12CCC(C(=C)[C@H]2O)[C@@H]([C@H]31)O
NPC133809	NGBRPGLXCQJIPU-MISYRCLQSA-N	n.a.	CHEMBL3590338	n.a.	298.19	-4.537	3.873	4.866	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12,17H,1,5,7,9-11H2,2-4H3,(H,21,22)/t17-,19-,20-/m1/s1	NGBRPGLXCQJIPU-MISYRCLQSA-N	OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(=C)C)C
NPC133817	Isoelaeocarpine	(6aS,12aR,12bR)-11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno[2,3-g]indolizin-12-one	CHEMBL608812	44423026	257.14	-3.37	1.962	2.343	3.0	0.0	29.54	0.0	4.0	InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1	DXTYYNIKCKARPP-OSAQELSMSA-N	Cc1cccc2c1C(=O)[C@H]1[C@@H](O2)CCN2[C@@H]1CCC2
NPC133819	Isobutyraldehyde	2-methylpropanal	CHEMBL1404017	6561	72.06	0.092	0.612	0.726	1.0	0.0	17.07	1.0	0.0	InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3	AMIMRNSIRUDHCM-UHFFFAOYSA-N	CC(C)C=O
NPC13382	MKZIRHIVARSBHI-VHDGCEQUSA-N	n.a.	n.a.	71311566	204.19	-4.715	4.031	5.073	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14+,15-/m1/s1	MKZIRHIVARSBHI-VHDGCEQUSA-N	CC1(C)C=C[C@]23CCC[C@@](C)(CC[C@H]13)C2
NPC133821	XRRAUWJONMJEAR-SVEODPQUSA-N	n.a.	n.a.	n.a.	336.23	-2.183	2.434	2.186	4.0	3.0	77.76	5.0	2.0	InChI=1S/C20H32O4/c1-12-7-9-17-19(3,4)18(24)15(22)10-20(17,5)14(12)8-6-13(2)16(23)11-21/h14,16-18,21,23-24H,1-2,6-11H2,3-5H3/t14-,16-,17-,18-,20+/m1/s1	XRRAUWJONMJEAR-SVEODPQUSA-N	C=C1CC[C@@H]2C(C)(C)[C@@H](C(=O)C[C@@]2(C)[C@@H]1CCC(=C)[C@@H](CO)O)O
NPC133826	FYLCZEUNDKNEIK-GLIFJGHCSA-N	n.a.	n.a.	n.a.	416.26	-4.652	3.96	4.815	5.0	1.0	80.67	7.0	2.0	InChI=1S/C20H24O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h5-6,9,11,13-15,17,22H,2-4,7-8,10H2,1H3/t11-,13+,14+,15-,17-,19-,20+/m1/s1	FYLCZEUNDKNEIK-GLIFJGHCSA-N	C[C@@H]1CC(=O)[C@@]23CO[C@H]([C@@H]2CCC[C@@H]3[C@]21C[C@@H](c1ccoc1)OC2=O)O
NPC133836	1-Isothiocyanato-2-Methylpropane	1-isothiocyanato-2-methylpropane	CHEMBL3593941	68960	115.05	-2.151	1.896	2.891	1.0	0.0	12.36	2.0	0.0	InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3	NSDDRJXKROCWRZ-UHFFFAOYSA-N	CC(CN=C=S)C
NPC133844	Phaeocaulisin F	(3S,3aS,8aR)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one	CHEMBL2332421	71578717	250.16	-2.709	1.34	1.52	3.0	1.0	54.37	1.0	2.0	InChI=1S/C15H22O3/c1-9(2)12-7-13-11(4-5-15(13,3)18)10(8-16)6-14(12)17/h6,11,13,16,18H,4-5,7-8H2,1-3H3/t11-,13-,15-/m0/s1	RXDNOEVQPBWPMH-WHOFXGATSA-N	CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)C(=CC1=O)CO)C
NPC133849	CEXRTAGZMFHGHD-IOWSJCHKSA-N	n.a.	n.a.	n.a.	592.29	-6.213	4.113	6.439	7.0	0.0	52.63	3.0	9.0	InChI=1S/C37H40N2O5/c1-38-16-14-25-20-32(40-3)33-22-29(25)30(38)18-23-6-10-27(11-7-23)43-28-12-8-24(9-13-28)19-31-35-26(15-17-39(31)2)21-34(41-4)36(42-5)37(35)44-33/h6-13,20-22,30-31H,14-19H2,1-5H3/t30-,31+/m0/s1	CEXRTAGZMFHGHD-IOWSJCHKSA-N	CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1ccc(cc1)C[C@@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)OC
NPC133852	YDDGKXBLOXEEMN-UHFFFAOYSA-N	n.a.	n.a.	5134221	474.08	-3.503	3.427	1.672	12.0	6.0	208.12	11.0	2.0	InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)	YDDGKXBLOXEEMN-UHFFFAOYSA-N	c1cc(c(cc1C=CC(=O)OC(C(C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)O)O
NPC133856	4-(3-Carboxy-2-Hydroxy-4-Methoxy-6-Methylbenzoyl)Oxy-2-Hydroxy-3,6-Dimethylbenzoic Acid	4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid	CHEMBL1730581	5321482	390.1	-3.113	4.489	4.333	9.0	4.0	150.59	6.0	2.0	InChI=1S/C19H18O9/c1-7-5-10(9(3)15(20)12(7)17(22)23)28-19(26)13-8(2)6-11(27-4)14(16(13)21)18(24)25/h5-6,20-21H,1-4H3,(H,22,23)(H,24,25)/p-2	WCWYEXBIRSSVGF-UHFFFAOYSA-N	Cc1cc(c(C)c(c1C(=O)O)[O-])OC(=O)c1c(C)cc(c(c1[O-])C(=O)O)OC
NPC133862	GGWMKGFGKXXORT-HONZKESMSA-N	n.a.	n.a.	n.a.	728.29	-3.768	3.429	3.587	13.0	6.0	185.27	20.0	4.0	InChI=1S/C40H44N2O11/c1-49-35-19-25(5-11-31(35)43)9-15-39(47)41-29(17-27-7-13-33(45)37(21-27)51-3)23-53-24-30(18-28-8-14-34(46)38(22-28)52-4)42-40(48)16-10-26-6-12-32(44)36(20-26)50-2/h5-16,19-22,29-30,43-46H,17-18,23-24H2,1-4H3,(H,41,47)(H,42,48)/b15-9+,16-10+/t29-,30+	GGWMKGFGKXXORT-HONZKESMSA-N	COc1cc(ccc1O)/C=C/C(=N[C@@H](Cc1ccc(c(c1)OC)O)COC[C@@H](Cc1ccc(c(c1)OC)O)N=C(/C=C/c1ccc(c(c1)OC)O)O)O
NPC13387	JHMQIIUAXIEAQH-CQXAIHERSA-N	n.a.	n.a.	n.a.	468.4	-5.557	5.564	7.702	2.0	0.0	26.3	6.0	4.0	InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,12,21-22,24,27-28H,11,13-20H2,1-9H3/b12-10-/t22-,24-,27-,28-,30+,31-,32+/m0/s1	JHMQIIUAXIEAQH-CQXAIHERSA-N	CC(C)C/C=C\[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)OC(=O)C
NPC133886	QTCMAUFCWPWEDU-RNCKWCMWSA-N	n.a.	n.a.	n.a.	1850.13	-7.057	0.361	3.232	51.0	33.0	900.36	1.0	20.0	InChI=1S/C82H50O51/c83-13-1-8-20(46(93)41(13)88)21-9(2-14(84)42(89)47(21)94)76(117)128-67-18(6-124-73(8)114)126-74(115)10-3-15(85)43(90)48(95)22(10)26-36-28(54(101)62(109)52(26)99)29-38-33(59(106)65(112)55(29)102)34(69(130-79(38)120)71(67)132-80(36)121)32-35-25(51(98)64(111)58(32)105)24-12(5-17(87)45(92)50(24)97)77(118)129-68-19(7-125-78(35)119)127-75(116)11-4-16(86)44(91)49(96)23(11)27-37-30(56(103)63(110)53(27)100)31-39-40(60(107)66(113)57(31)104)61(108)70(131-82(39)123)72(68)133-81(37)122/h1-5,18-19,34,61,67-72,83-113H,6-7H2/t18-,19-,34-,61-,67+,68+,69+,70+,71-,72-/m0/s1	QTCMAUFCWPWEDU-RNCKWCMWSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H](COC2=O)OC(=O)c2cc(c(c(c2-c2c4c(-c5c6c([C@H](c7c8c(-c9c(cc(c(c9O)O)O)C(=O)O[C@@H]9[C@H](COC8=O)OC(=O)c8cc(c(c(c8-c8c%10c(-c%11c%12c(c(c(c%11O)O)O)[C@@H]([C@H]([C@H]9OC%10=O)OC%12=O)O)c(c(c8O)O)O)O)O)O)c(c(c7O)O)O)[C@H]([C@H]3OC4=O)OC6=O)c(c(c5O)O)O)c(c(c2O)O)O)O)O)O)c(c(c1O)O)O
NPC133898	WLIGMEFLXLMMIP-CAOOACKPSA-N	n.a.	n.a.	5319926	392.2	-3.703	4.775	6.535	4.0	2.0	62.83	7.0	3.0	InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-9-18-10-11-23(28-4)22-15-24(29-25(18)22)19-12-20(26)14-21(27)13-19/h6,8,10-15,26-27H,5,7,9H2,1-4H3/b17-8+	WLIGMEFLXLMMIP-CAOOACKPSA-N	CC(=CCC/C(=C/Cc1ccc(c2cc(c3cc(cc(c3)O)O)oc12)OC)/C)C
NPC133909	Davidigenin	1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one	CHEMBL192877	442342	258.09	-3.541	2.87	2.919	4.0	3.0	77.76	4.0	2.0	InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2	UDGKKUWYNITJRX-UHFFFAOYSA-N	Oc1ccc(cc1)CCC(=O)c1ccc(cc1O)O
NPC133914	UGWUWNVTCLDEOG-ZDUSSCGKSA-N	n.a.	n.a.	3080544	469.13	-3.803	-0.87	-2.837	14.0	6.0	222.29	11.0	3.0	InChI=1S/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/t13-/m0/s1	UGWUWNVTCLDEOG-ZDUSSCGKSA-N	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc1cnc2c(c(nc(=N)[nH]2)O)n1)C=O
NPC133922	(3S,5R,8R,9S,10S,13S,14S)-3-Hydroxy-10,13-Dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-7,17-Dione	(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione	CHEMBL3391757	11954160	304.2	-1.858	2.479	2.17	3.0	1.0	54.37	0.0	4.0	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1	ONVVZSHYQMOXLN-ZVMDJWLLSA-N	C[C@]12CC[C@@H](C[C@@H]1CC(=O)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)O
NPC133923	1-(Pyrrolidin-1-Yl)Dodeca-2,4,6-Trien-1-One	(2E,4E,6E)-1-pyrrolidin-1-yldodeca-2,4,6-trien-1-one	CHEMBL1669584	50994143	247.19	-3.571	3.396	3.184	2.0	0.0	20.31	8.0	1.0	InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3/b7-6+,9-8+,13-10+	JWOSQNYJGWMFTO-NRWMFWRASA-N	CCCCC/C=C/C=C/C=C/C(=O)N1CCCC1
NPC133926	FVXCIYJVTFBSEL-XKDSNXATSA-N	n.a.	n.a.	25232386	984.49	-4.651	2.451	2.71	20.0	5.0	255.28	14.0	8.0	InChI=1S/C49H76O20/c1-22-42(66-37-17-31(58-8)43(23(2)62-37)67-38-18-32(59-9)44(24(3)63-38)68-46-41(55)40(54)39(53)33(21-50)65-46)30(57-7)16-36(61-22)64-29-15-25-11-12-26-27(48(25,5)20-28(29)51)13-14-47(4,45(26)56)34-19-35(52)69-49(34,6)60-10/h11,19,22-24,26-33,36-44,46,50-51,53-55H,12-18,20-21H2,1-10H3/t22-,23+,24-,26-,27+,28-,29-,30+,31+,32+,33-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47-,48+,49+/m1/s1	FVXCIYJVTFBSEL-XKDSNXATSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@](C)(C4=CC(=O)O[C@]4(C)OC)C3=O)[C@@]2(C)C[C@H]1O)OC)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)OC
NPC133934	OGJPBGDUYKEQLA-NEPJUHHUSA-N	n.a.	CHEMBL463499	128150	386.17	-5.495	3.88	4.6	6.0	1.0	66.38	3.0	4.0	InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1	OGJPBGDUYKEQLA-NEPJUHHUSA-N	C[C@@H]1Cc2cc(c(c(c2-c2c(C[C@@H]1C)cc1c(c2OC)OCO1)O)OC)OC
NPC133940	LDGKUWWYKXNMRB-HZPDHXFCSA-N	n.a.	n.a.	n.a.	234.2	-5.754	4.458	5.892	1.0	0.0	12.53	10.0	1.0	InChI=1S/C16H26O/c1-3-5-7-9-10-12-14-16-15(17-16)13-11-8-6-4-2/h4-5,7,10,12,15-16H,2-3,6,8-9,11,13-14H2,1H3/t15-,16-/m1/s1	LDGKUWWYKXNMRB-HZPDHXFCSA-N	CCC=CCC=CC[C@@H]1[C@@H](CCCCC=C)O1
NPC133948	GWYMUKPJMPPUTG-LRSBQOHXSA-N	n.a.	n.a.	n.a.	862.47	-4.839	3.177	3.957	15.0	5.0	209.13	11.0	8.0	InChI=1S/C46H70O15/c1-9-22(3)35(49)41(53)58-32-20-54-43(40(39(32)57-25(6)47)60-42-38(52)37(51)36(50)24(5)56-42)59-33-17-27(48)16-26-10-11-28-29(45(26,33)8)13-14-44(7)30(28)18-31-34(44)23(4)46(61-31)15-12-21(2)19-55-46/h10,22-24,27-40,42-43,48-52H,2,9,11-20H2,1,3-8H3/t22-,23+,24+,27-,28-,29+,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40-,42+,43+,44+,45+,46-/m1/s1	GWYMUKPJMPPUTG-LRSBQOHXSA-N	CC[C@@H](C)[C@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@@H]1C[C@@H](CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]3[C@@H]4[C@H](C)[C@@]4(CCC(=C)CO4)O3)[C@@]12C)O)O
NPC133953	Laricytrin	2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromen-4-one	CHEMBL2260151	5282154	332.05	-3.731	1.623	2.12	8.0	5.0	140.59	2.0	3.0	InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3	CFYMYCCYMJIYAB-UHFFFAOYSA-N	COc1cc(cc(c1O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)O
NPC133954	21Beta-Hydroxyolean-12-En-3-One	(4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one	CHEMBL390961	16681479	440.37	-5.784	5.13	6.499	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1	CYAGVDMNRPMVDV-ZMIVVTAWSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O
NPC133956	[(3R)-2,2-Dimethyl-8-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] 3-Methylbut-2-Enoate	[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate	CHEMBL1715398	44144310	328.13	-4.002	3.021	4.081	5.0	0.0	65.74	3.0	3.0	InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m1/s1	CUKSFECWKQBVED-MRXNPFEDSA-N	CC(=CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)C
NPC133961	GZCGUPFRVQAUEE-UHFFFAOYSA-N	n.a.	n.a.	24749	180.06	0.062	-2.465	-2.301	6.0	5.0	118.22	5.0	0.0	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2	GZCGUPFRVQAUEE-UHFFFAOYSA-N	C(=O)C(C(C(C(CO)O)O)O)O
NPC133962	JJVJSIBMTMIANL-CCVCSVFYSA-N	n.a.	n.a.	11418267	404.13	-1.232	-0.495	-0.629	11.0	5.0	167.67	6.0	4.0	InChI=1S/C17H24O11/c1-24-14(23)7-4-25-15(10-6(7)2-9-17(10,5-19)28-9)27-16-13(22)12(21)11(20)8(3-18)26-16/h4,6,8-13,15-16,18-22H,2-3,5H2,1H3/t6-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1	JJVJSIBMTMIANL-CCVCSVFYSA-N	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1[C@]2(CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC133964	WHODCYWRXZFFRU-KXHABWPYSA-N	n.a.	n.a.	n.a.	1568.15	-4.049	0.393	1.712	44.0	24.0	740.66	17.0	13.0	InChI=1S/C68H48O44/c69-11-31-45(86)55(109-59(91)13-1-21(70)37(78)22(71)2-13)57(67(99)104-31)111-65(97)19-7-26(75)40(81)48(89)50(19)102-29-9-17-34(47(88)43(29)84)33-15(5-25(74)39(80)46(33)87)62(94)106-52-32(12-101-61(17)93)105-68(100)58(56(52)110-60(92)14-3-23(72)38(79)24(73)4-14)112-66(98)20-8-27(76)41(82)49(90)51(20)103-30-10-18-36-35-16(63(95)108-54(36)44(30)85)6-28(77)42(83)53(35)107-64(18)96/h1-10,31-32,45,52,55-58,67-90,99-100H,11-12H2/t31-,32-,45-,52-,55+,56+,57-,58-,67-,68-/m1/s1	WHODCYWRXZFFRU-KXHABWPYSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1Oc1cc2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC2=O)O[C@H]([C@@H]([C@H]3OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2Oc2cc3c4c5c(cc(c(c5oc3=O)O)O)c(=O)oc4c2O)O)O)O)O)c(c1O)O)O)O)O)O)O
NPC133965	KYIVQNAGCWUJJV-IUIKQTSFSA-N	n.a.	n.a.	13855654	273.14	-3.241	1.26	1.513	4.0	1.0	41.93	0.0	5.0	InChI=1S/C16H19NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h5,7,11,15,18H,1-4,6,8-9H2/t11-,15+,16+/m0/s1	KYIVQNAGCWUJJV-IUIKQTSFSA-N	C1C[C@@]23CCN(Cc4cc5c(cc24)OCO5)[C@@H]3C[C@H]1O
NPC133966	GGGUGZHBAOMSFJ-KPYRJEJNSA-N	n.a.	n.a.	42608290	426.39	-6.365	5.198	6.744	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20?,22-,23-,24+,27+,28+,29+,30-/m1/s1	GGGUGZHBAOMSFJ-KPYRJEJNSA-N	CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CCC5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1)O
NPC133968	UDSUNACNDRCFFJ-HHYIDKTGSA-N	n.a.	n.a.	50994307	454.38	-6.011	5.437	7.535	2.0	0.0	26.3	5.0	4.0	InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22+,23-,24-,26-,29+,30-,31+/m0/s1	UDSUNACNDRCFFJ-HHYIDKTGSA-N	CC(=C[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)OC)C
NPC13397	Isonaamine C	4-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]imidazol-2-amine	CHEMBL519682	5324778	353.17	-3.43	2.703	2.349	6.0	2.0	72.26	7.0	3.0	InChI=1S/C20H23N3O3/c1-24-17-7-4-14(5-8-17)12-23-13-16(22-20(23)21)10-15-6-9-18(25-2)19(11-15)26-3/h4-9,11,13H,10,12H2,1-3H3,(H2,21,22)	NAVLFLWMOIRLJG-UHFFFAOYSA-N	COc1ccc(cc1)Cn1cc([nH]c1=N)Cc1ccc(c(c1)OC)OC
NPC133970	1,3,5-Trihydroxy-13,13-Dimethyl-2H-Pyran[7,6-B]Xanthone	7,9,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one	CHEMBL551983	45269778	326.08	-3.944	2.777	3.842	6.0	3.0	100.13	0.0	4.0	InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3	WBKWHYDUDXOZIU-UHFFFAOYSA-N	CC1(C)C=Cc2cc3c(=O)c4c(cc(cc4oc3c(c2O1)O)O)O
NPC133973	QFDXZSAOHRHYSQ-VAKGXLRMSA-N	n.a.	n.a.	5368759	362.19	-4.673	3.784	4.245	3.0	1.0	54.37	9.0	1.0	InChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3/b18-13+,19-10+	QFDXZSAOHRHYSQ-VAKGXLRMSA-N	CC(=CC(C/C(=C/CC/C(=C/CO)/C)/C)S(=O)(=O)c1ccccc1)C
NPC133976	BSBFFVUBOUMCCS-UHFFFAOYSA-N	n.a.	n.a.	626934	594.27	-3.073	3.913	4.998	8.0	2.0	83.86	2.0	10.0	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-30(44-32)29(39)17-22/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3	BSBFFVUBOUMCCS-UHFFFAOYSA-N	CN1CCc2cc(c3cc2C1Cc1ccc(cc1)Oc1c2c(CCN(C)C2Cc2ccc(c(c2)O)O3)cc(c1O)OC)OC
NPC133978	JNLJEAYKDJYBAA-YKTJNLDLSA-N	n.a.	n.a.	11327159	404.2	-2.666	-0.237	0.104	9.0	6.0	152.37	5.0	3.0	InChI=1S/C19H32O9/c1-9(26-16-14(24)13(23)12(22)11(8-20)27-16)5-6-19-17(2,3)7-10(21)15(25)18(19,4)28-19/h5-6,9-16,20-25H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,12+,13-,14+,15-,16+,18+,19-/m0/s1	JNLJEAYKDJYBAA-YKTJNLDLSA-N	C[C@@H](/C=C/[C@]12C(C)(C)C[C@@H]([C@@H]([C@@]1(C)O2)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC133984	Litseaefoloside C	[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]methyl 4-hydroxy-3-methoxybenzoate	CHEMBL506203	11527348	614.16	-3.507	2.027	2.463	14.0	7.0	221.9	12.0	4.0	InChI=1S/C30H30O14/c1-40-23-12-17(5-7-19(23)32)29(39)42-13-16-3-8-22(21(34)11-16)43-30-28(38)27(37)26(36)24(44-30)14-41-25(35)9-4-15-2-6-18(31)20(33)10-15/h2-12,24,26-28,30-34,36-38H,13-14H2,1H3/b9-4+/t24-,26-,27+,28-,30-/m1/s1	IMVLKRZWKQBCNJ-ZAHDVKFQSA-N	COc1cc(ccc1O)C(=O)OCc1ccc(c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)O
NPC133990	XQDBHSNYTFRCNJ-BZPAFPAKSA-N	n.a.	n.a.	24893783	883.29	-4.072	1.383	1.825	20.0	2.0	272.98	14.0	6.0	InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29?,30?,31-,32+,33-,34+,35-,39?,40+,41?,42+,43-/m0/s1	XQDBHSNYTFRCNJ-BZPAFPAKSA-N	CC(=O)OC[C@@]12[C@@H](C(C3[C@H]([C@@]42C(C)([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)OC(=O)C(C)(CCc1c(cccn1)C(=O)OC[C@@]3(C)O4)O)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC1340	20(R)-25-Methoxyl-Dammarane-3Beta,12Beta,20-Triol	(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol	CHEMBL1669119	53322140	478.4	-4.752	4.732	4.597	4.0	3.0	69.92	6.0	4.0	InChI=1S/C30H54O4/c1-26(2,34-8)14-9-10-20(31)19-11-16-30(7)25(19)21(32)18-23-28(5)15-13-24(33)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1	VTHKHDICJFLCRO-CIUNGYTJSA-N	COC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)(C)C
NPC13401	JKKXWHFCHUTGCO-RPZGNCTFSA-N	n.a.	n.a.	11968523	804.2	-2.495	-0.857	-1.93	23.0	15.0	389.04	10.0	6.0	InChI=1S/C33H40O23/c34-5-13-17(40)21(44)24(47)31(51-13)50-7-15-19(42)23(46)26(49)33(53-15)56-30-20(43)16-11(38)4-12(39)28(55-32-25(48)22(45)18(41)14(6-35)52-32)29(16)54-27(30)8-1-2-9(36)10(37)3-8/h1-4,13-15,17-19,21-26,31-42,44-49H,5-7H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,26-,31-,32+,33+/m1/s1	JKKXWHFCHUTGCO-RPZGNCTFSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O
NPC134016	FSBUXLDOLNLABB-UBMFKALYSA-N	n.a.	n.a.	n.a.	786.26	-2.643	-0.304	-0.376	20.0	12.0	324.44	14.0	5.0	InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25-,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-/m0/s1	FSBUXLDOLNLABB-UBMFKALYSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](OCCc2ccc(c(c2)O)O)O[C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC134018	ICLKSXRVILEJPK-XOBRGWDASA-N	n.a.	n.a.	6482075	374.14	-3.402	2.475	2.311	7.0	3.0	105.45	6.0	3.0	InChI=1S/C20H22O7/c1-25-17-6-4-12(9-18(17)26-2)7-14-11-27-19(23)20(14,24)10-13-3-5-15(21)16(22)8-13/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1	ICLKSXRVILEJPK-XOBRGWDASA-N	COc1ccc(C[C@H]2COC(=O)[C@@]2(Cc2ccc(c(c2)O)O)O)cc1OC
NPC13402	QSIMLPCPCXVYDD-UHFFFAOYSA-N	n.a.	n.a.	79023	168.12	-2.867	1.756	2.222	2.0	0.0	34.14	1.0	1.0	InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3	QSIMLPCPCXVYDD-UHFFFAOYSA-N	CC(C)C1CCC(=C(C1=O)O)C
NPC134022	DJBNDURQGGCIGN-VHSXEESVSA-N	n.a.	n.a.	442522	288.14	-4.495	3.161	4.143	4.0	1.0	47.92	2.0	3.0	InChI=1S/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1	DJBNDURQGGCIGN-VHSXEESVSA-N	C[C@H]1Cc2cc3cc(cc(c3c(c2[C@@H](C)O1)O)OC)OC
NPC134025	UVFOSIJDDUBTBX-BJKZHDOFSA-N	n.a.	n.a.	50990037	426.39	-6.541	5.278	7.335	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25?,27-,28-,29-,30+/m0/s1	UVFOSIJDDUBTBX-BJKZHDOFSA-N	CC(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](C5(C)C)O)[C@]4(C)CC[C@]3(C)C12
NPC13403	HHWOKJDCJVESIF-LTDSDOLKSA-N	n.a.	n.a.	11602135	264.14	-2.719	0.699	0.854	4.0	2.0	66.76	0.0	3.0	InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17?,19+,20+/m1/s1	HHWOKJDCJVESIF-LTDSDOLKSA-N	C[C@@H]1CC[C@@]2(C)C(=CCCC2[C@@]1(C)CCc1ccoc1)C(=O)O
NPC134033	GIBPGXUIRFWSNY-QULBQZPGSA-N	n.a.	n.a.	11081941	524.24	-4.13	3.869	4.501	8.0	3.0	106.84	9.0	4.0	InChI=1S/C30H36O8/c1-16-17(2)30(38-29(16)20-8-11-23(32)26(14-20)35-5)21-9-12-24(27(15-21)36-6)37-18(3)28(33)19-7-10-22(31)25(13-19)34-4/h7-18,28-33H,1-6H3/t16-,17-,18?,28?,29-,30+/m0/s1	GIBPGXUIRFWSNY-QULBQZPGSA-N	C[C@H]1[C@H](C)[C@H](c2ccc(c(c2)OC)OC(C)C(c2ccc(c(c2)OC)O)O)O[C@@H]1c1ccc(c(c1)OC)O
NPC134040	FJJLEZNYBRUPKT-VMXGVUMBSA-N	n.a.	n.a.	101857710	408.19	-3.859	4.161	5.984	5.0	2.0	75.99	6.0	3.0	InChI=1S/C25H28O5/c1-6-15(2)10-9-11-16(3)24(28)29-20-14-19-21(26)17-12-7-8-13-18(17)22(27)23(19)30-25(20,4)5/h6-8,11-13,20H,9-10,14H2,1-5H3/b15-6+,16-11+/t20-/m1/s1	FJJLEZNYBRUPKT-VMXGVUMBSA-N	C/C=C(\C)/CC/C=C(\C)/C(=O)O[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)OC1(C)C
NPC134043	MPQBLCRFUYGBHE-XZBKPIIZSA-N	n.a.	n.a.	193394	178.08	0.23	-1.833	-0.953	5.0	3.0	86.99	5.0	0.0	InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6-,7-/m1/s1	MPQBLCRFUYGBHE-XZBKPIIZSA-N	C[C@H]([C@H]([C@@H]([C@H](C=O)O)OC)O)O
NPC134047	Dimethyl Lithospermate	methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate	CHEMBL2048505	70688393	566.14	-3.693	2.444	2.874	12.0	5.0	189.28	11.0	4.0	InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+/t22-,25+,26-/m1/s1	YAXTXMBBIHBGPZ-ZBBBDWFHSA-N	COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@@H]([C@@H](c1ccc(c(c1)O)O)O2)C(=O)OC)O
NPC134061	VDSNEQABQQKTRF-ZHECFNFVSA-N	n.a.	n.a.	5356030	600.33	-4.543	2.11	3.267	9.0	2.0	144.27	8.0	4.0	InChI=1S/C34H48O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-22(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3,4)43-19(2)36/h11,13-14,21-24,27,37,41H,12,15-17H2,1-10H3/b14-13+/t21-,22+,23-,24+,27+,31+,32-,33+,34+/m1/s1	VDSNEQABQQKTRF-ZHECFNFVSA-N	CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](C(=O)C4(C)C)O)[C@]3(C)C(=O)C[C@]2(C)[C@H]1[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O
NPC134063	GNRILTNARVCLOD-UHFFFAOYSA-N	n.a.	n.a.	10513000	218.09	-2.546	2.772	2.503	3.0	2.0	49.69	2.0	1.0	InChI=1S/C13H14O3/c1-9(2)4-5-10-11(8-14)13(16-3)7-6-12(10)15/h6-7,14-15H,1,8H2,2-3H3	GNRILTNARVCLOD-UHFFFAOYSA-N	C=C(C)C#Cc1c(CO)c(ccc1O)OC
NPC13407	MVVFHQOKTKNFCX-HEYBQQLDSA-N	n.a.	n.a.	101721039	530.19	-2.819	2.938	6.771	8.0	4.0	133.52	4.0	5.0	InChI=1S/C31H30O8/c1-14-24(34)22(20(33)12-11-17-9-7-6-8-10-17)30-23(25(14)35)29-19(31(4,5)39-30)13-18-27(37)21(16(3)32)26(36)15(2)28(18)38-29/h6-12,19,29,34-37H,13H2,1-5H3/b12-11+/t19-,29+/m0/s1	MVVFHQOKTKNFCX-HEYBQQLDSA-N	Cc1c(c(C(=O)/C=C/c2ccccc2)c2c(c1O)[C@H]1[C@H](Cc3c(c(C(=O)C)c(c(C)c3O1)O)O)C(C)(C)O2)O
NPC134070	PBXYLMVLLSYZLN-ILLINABOSA-N	n.a.	n.a.	10939065	438.33	-3.801	3.198	3.063	5.0	5.0	101.15	6.0	4.0	InChI=1S/C26H46O5/c1-15(4-5-17(28)9-11-27)19-6-7-20-24-21(14-23(31)26(19,20)3)25(2)10-8-18(29)12-16(25)13-22(24)30/h15-24,27-31H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1	PBXYLMVLLSYZLN-ILLINABOSA-N	C[C@H](CC[C@H](CCO)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
NPC134072	7S-Hydroxy-14-Deoxyandrographolide	4-[2-[(1S,3S,4aS,5R,6R,8aS)-3,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one	CHEMBL512623	24879276	350.21	-2.597	1.881	1.728	5.0	4.0	94.06	4.0	3.0	InChI=1S/C20H30O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16+,17-,19+,20+/m1/s1	KNCLIXUHDVRNQB-XWIHJEQYSA-N	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1C[C@H](O)C(=C)[C@H]2CCC1=CCOC1=O)C
NPC134073	WUUHXBURWLJGRL-YAHOGZEUSA-N	n.a.	n.a.	10930352	660.39	-4.233	3.555	3.975	10.0	4.0	144.14	5.0	8.0	InChI=1S/C37H56O10/c1-17(2)28-21-13-18(3)29-34(8)25(44-19(4)38)14-36-16-35(36)12-11-24(45-30-27(41)26(40)20(39)15-43-30)32(5,6)22(35)9-10-23(36)33(34,7)31(42)37(29,46-21)47-28/h18,20-31,39-42H,1,9-16H2,2-8H3/t18-,20-,21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,33-,34-,35-,36+,37+/m1/s1	WUUHXBURWLJGRL-YAHOGZEUSA-N	C=C(C)[C@H]1[C@H]2C[C@@H](C)[C@@H]3[C@@]4(C)[C@@H](C[C@]56C[C@]76CC[C@@H](C(C)(C)[C@@H]7CC[C@H]5[C@]4(C)[C@H]([C@@]3(O2)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)OC(=O)C
NPC134074	YGPRSGKVLATIHT-YZWQVAQESA-N	n.a.	n.a.	10357495	301.13	-1.464	1.109	1.235	5.0	1.0	51.16	1.0	5.0	InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15?,16?,17+/m1/s1	YGPRSGKVLATIHT-YZWQVAQESA-N	CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(CC3O)C2C1)OCO5
NPC13408	5,7,2',4'-Tetrahydroxy-3-Geranylflavone	2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one	CHEMBL458187	10295791	422.17	-3.038	3.723	5.577	6.0	4.0	111.13	6.0	3.0	InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-19-24(30)23-21(29)12-17(27)13-22(23)31-25(19)18-10-8-16(26)11-20(18)28/h5,7-8,10-13,26-29H,4,6,9H2,1-3H3/b15-7+	GRRICQNASNJYBZ-VIZOYTHASA-N	CC(=CCC/C(=C/Cc1c(=O)c2c(cc(cc2oc1c1ccc(cc1O)O)O)O)/C)C
NPC134093	ALSKMEGPUHHNOM-WKWSCTOISA-N	n.a.	n.a.	15764695	341.13	-5.499	3.638	3.466	6.0	0.0	82.58	5.0	2.0	InChI=1S/C19H19NO5/c1-12(11-15-6-8-16(9-7-15)20(22)23)5-10-17-13(2)18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b10-5+,12-11+	ALSKMEGPUHHNOM-WKWSCTOISA-N	C/C(=C\c1ccc(cc1)N(=O)=O)/C=C/c1c(C)c(c(C)c(=O)o1)OC
NPC1341	HJIKLBGXTXSUFC-KVCGMVBWSA-N	n.a.	n.a.	n.a.	396.17	-4.066	1.044	1.665	7.0	1.0	77.1	2.0	7.0	InChI=1S/C22H24N2O5/c1-27-19(26)21-7-6-20-5-2-8-24-10-13(14(25)9-20)22(21,18(20)24)12-3-4-15-17(16(12)23-21)29-11-28-15/h3-4,13,18,23H,2,5-11H2,1H3/t13-,18+,20-,21-,22+/m1/s1	HJIKLBGXTXSUFC-KVCGMVBWSA-N	COC(=O)[C@]12CC[C@]34CCCN5C[C@H](C(=O)C3)[C@@]1(c1ccc3c(c1N2)OCO3)[C@H]45
NPC134102	FWWJFXYMDLTDNO-DOBHQFDZSA-M	n.a.	n.a.	n.a.	342.09	-0.557	-0.635	-1.391	8.0	3.0	133.49	5.0	2.0	InChI=1S/C14H18N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/p-1/t8-,10+,23+/m1/s1	FWWJFXYMDLTDNO-DOBHQFDZSA-M	CC(=NC=C[S@](=O)C1=C(C(=O)O)N2[C@H](C1)[C@@H](C2=O)C(C)(C)O)[O-]
NPC134107	CFSZOYZFLPKSRQ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	182.13	-2.891	2.583	3.338	2.0	0.0	26.3	6.0	0.0	InChI=1S/C19H22O3/c1-13(2)16-12-17(20)14(3)11-18(16)22-19(21)10-9-15-7-5-4-6-8-15/h4-8,11-13,20H,9-10H2,1-3H3	CFSZOYZFLPKSRQ-UHFFFAOYSA-N	CC(C)c1cc(c(C)cc1OC(=O)CCc1ccccc1)O
NPC13411	GHLDKPNDMMVFDQ-OFWWAFBUSA-N	n.a.	n.a.	10581718	945.33	-4.142	0.756	1.522	22.0	1.0	296.12	11.0	6.0	InChI=1S/C45H55NO21/c1-19-13-14-28(51)27(16-29(52)58-10)41(56)60-18-44-36(63-24(6)49)32(65-38(19)53)30-34(62-23(5)48)45(44)43(9,57)35(33(61-22(4)47)37(44)64-25(7)50)66-39(54)21(3)20(2)31-26(12-11-15-46-31)40(55)59-17-42(30,8)67-45/h11-12,15,19-21,27,30,32-37,57H,13-14,16-18H2,1-10H3/t19-,20+,21-,27+,30+,32+,33-,34+,35-,36+,37-,42-,43-,44+,45-/m0/s1	GHLDKPNDMMVFDQ-OFWWAFBUSA-N	C[C@H]1CCC(=O)[C@@H](CC(=O)OC)C(=O)OC[C@@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@@]53[C@](C)([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@@H](C)[C@@H](C)c2c(cccn2)C(=O)OC[C@]4(C)O5)O)OC(=O)C)OC1=O)OC(=O)C
NPC134119	YPQDTAINIDFHAR-ZPGKAZOCSA-N	n.a.	n.a.	n.a.	474.15	-4.408	3.003	2.535	10.0	1.0	111.14	8.0	5.0	InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21+,22-/m1/s1	YPQDTAINIDFHAR-ZPGKAZOCSA-N	CC(=O)OC[C@@H]1[C@@H](CO)[C@H](c2cc(c3c(c2)OCO3)OC)O[C@@H]1c1cc(c2c(c1)OCO2)OC
NPC134121	UUBHXYINEPOWQI-XHWTUMPSSA-N	n.a.	n.a.	11740990	458.18	-2.155	-0.632	-0.298	11.0	6.0	167.53	8.0	3.0	InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13-,14+,15-,16+,18-,19-/m1/s1	UUBHXYINEPOWQI-XHWTUMPSSA-N	CC(=O)/C=C/[C@]1(C(C)(C)CCC[C@@]1(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC134125	WYLPUBYVBIPLKH-WLIMWUMPSA-N	n.a.	n.a.	n.a.	568.43	-5.106	4.536	7.337	7.0	5.0	123.52	24.0	2.0	InChI=1S/C33H60O7/c1-3-4-5-10-15-18-29(35)30(36)20-21-31(37)32-22-19-28(40-32)17-14-12-9-7-6-8-11-13-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3/t25-,27+,28+,29+,30-,31-,32-/m0/s1	WYLPUBYVBIPLKH-WLIMWUMPSA-N	CCCCCCC[C@H]([C@H](CC[C@@H]([C@@H]1CC[C@@H](CCCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O1)O)O)O
NPC134130	REWKPSYPXPCBCQ-WZKTXYSASA-N	n.a.	n.a.	5321706	518.25	-3.885	1.624	2.859	9.0	0.0	122.27	8.0	3.0	InChI=1S/C28H38O9/c1-13-20(33)12-19-24(35-16(4)30)23-14(2)21(34-15(3)29)10-11-28(23,9)26(37-18(6)32)25(36-17(5)31)22(13)27(19,7)8/h19,21,23-26H,2,10-12H2,1,3-9H3/t19-,21?,23?,24?,25+,26?,28+/m0/s1	REWKPSYPXPCBCQ-WZKTXYSASA-N	CC1=C2[C@H](C([C@]3(C)CCC(C(=C)C3C([C@H](CC1=O)C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC134131	GIMKEHNOTHXONN-HNIMUKOUSA-N	n.a.	CHEMBL347361	44369392	556.25	-4.565	4.335	5.678	7.0	2.0	110.13	7.0	6.0	InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33?,34+/m1/s1	GIMKEHNOTHXONN-HNIMUKOUSA-N	O=C(c1ccccc1)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H](C3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C
NPC134135	OLSDAJRAVOVKLG-UHFFFAOYSA-N	n.a.	n.a.	86957	168.04	-1.173	0.586	0.088	4.0	3.0	77.76	2.0	1.0	InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)	OLSDAJRAVOVKLG-UHFFFAOYSA-N	c1cc(cc(c1)O)C(C(=O)O)O
NPC134140	MNWRYCGYJOYZEI-UHFFFAOYSA-N	n.a.	n.a.	3613654	202.16	-2.114	2.31	2.556	3.0	1.0	46.53	10.0	0.0	InChI=1S/C11H22O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h12H,2-10H2,1H3	MNWRYCGYJOYZEI-UHFFFAOYSA-N	CCOC(=O)CCCCCCCCO
NPC134143	WTFPOMPASSTVDF-LPEHRKFASA-N	n.a.	n.a.	6325647	168.12	-1.187	1.712	1.147	2.0	2.0	40.46	2.0	3.0	InChI=1S/C10H16O2/c1-10(6-12)8-3-2-7(5-11)9(10)4-8/h2,8-9,11-12H,3-6H2,1H3/t8-,9-,10+/m0/s1	WTFPOMPASSTVDF-LPEHRKFASA-N	C[C@@]1(CO)[C@H]2CC=C(CO)[C@@H]1C2
NPC134150	UVEIHXHNEIMXTD-VORSWSGSSA-N	n.a.	n.a.	101708615	504.17	0.424	-2.977	-3.336	16.0	11.0	276.52	13.0	2.0	InChI=1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)4-31-18(16(30)14(28)10(3-21)34-18)6-32-17(5-22)15(29)13(27)9(2-20)33-17/h7,9-16,19-23,25-30H,1-6H2/t7-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1	UVEIHXHNEIMXTD-VORSWSGSSA-N	C([C@H]([C@H]([C@@H](C(=O)CO[C@@]1(CO[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC134151	NVOQAKFOHSKTRM-XAPCCYKYSA-N	n.a.	n.a.	n.a.	817.66	-2.505	4.898	9.652	11.0	8.0	189.17	41.0	1.0	InChI=1S/C46H91NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-14-12-10-8-6-4-2/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55)/t37-,38+,39+,40+,41-,42-,43-,44-,46+/m0/s1	NVOQAKFOHSKTRM-XAPCCYKYSA-N	CCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCC)O)O)O)O
NPC134156	VDURSZKGTMOAHE-ZWOZAIDUSA-N	n.a.	n.a.	101357081	960.53	-3.416	1.396	0.893	19.0	13.0	318.37	10.0	8.0	InChI=1S/C48H80O19/c1-43(2)10-12-48(13-11-45(5)21(22(48)16-43)14-23(52)39-46(45,6)9-8-27-44(3,4)28(53)15-29(54)47(27,39)7)20-62-41-37(34(59)31(56)25(18-50)64-41)67-42-38(35(60)32(57)26(19-51)65-42)66-40-36(61)33(58)30(55)24(17-49)63-40/h14,22-42,49-61H,8-13,15-20H2,1-7H3/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,45+,46+,47+,48+/m0/s1	VDURSZKGTMOAHE-ZWOZAIDUSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=C[C@H]([C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](C[C@H]([C@]43C)O)O)O)[C@@H]2C1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC134158	WJMAJWCJOQXJMH-UHFFFAOYSA-N	n.a.	n.a.	25112478	356.09	-3.831	4.029	4.66	7.0	2.0	94.45	1.0	4.0	InChI=1S/C19H16O7/c1-19(2)7-6-9-13(26-19)8-11(21)14-15(9)25-17-12(24-18(14)22)5-4-10(20)16(17)23-3/h4-8,20-21H,1-3H3	WJMAJWCJOQXJMH-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc(c3c2Oc2c(ccc(c2OC)O)OC3=O)O)O1
NPC134160	FWTDRWPXOUFZKQ-DENIHFKCSA-N	n.a.	n.a.	10549503	410.1	-4.232	2.753	2.785	8.0	1.0	104.43	3.0	5.0	InChI=1S/C22H18O8/c1-10(23)15-6-12-14(29-15)5-4-11-20(12)30-19-9-28-16-8-18(27-3)17(26-2)7-13(16)22(19,25)21(11)24/h4-8,19,25H,9H2,1-3H3/t19-,22-/m1/s1	FWTDRWPXOUFZKQ-DENIHFKCSA-N	CC(=O)c1cc2c(ccc3c2O[C@@H]2COc4cc(c(cc4[C@@]2(C3=O)O)OC)OC)o1
NPC134163	BVNJYOLIMMUPIL-XXKHUBMYSA-N	n.a.	n.a.	21574567	444.4	-5.738	5.295	7.016	2.0	2.0	40.46	0.0	5.0	InChI=1S/C30H52O2/c1-25(2)17-18-27(5)19(24(25)32)11-15-29(7)21(27)9-10-22-28(6)14-13-23(31)26(3,4)20(28)12-16-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,27-,28+,29+,30+/m1/s1	BVNJYOLIMMUPIL-XXKHUBMYSA-N	CC1(C)CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@]32C)O)[C@H]1O
NPC13418	ODKNULFBMLGPHW-WLPBJKJWSA-N	n.a.	n.a.	n.a.	274.19	-3.797	2.957	3.488	2.0	2.0	40.46	10.0	0.0	InChI=1S/C18H26O2/c1-2-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h2,4,6,18-20H,1,3,5,7-9,11,13,15,17H2/b6-4-/t18-/m1/s1	ODKNULFBMLGPHW-WLPBJKJWSA-N	C=C[C@H](C#CC#CC/C=C\CCCCCCCCO)O
NPC134185	WOVLRQSWILBDQL-HFVCXBPMSA-N	n.a.	n.a.	10925932	342.22	-4.334	3.418	3.67	3.0	0.0	43.37	1.0	4.0	InChI=1S/C22H30O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h11,16-18H,5-10,12H2,1-4H3/b20-13-/t16-,17+,18+,21+,22+/m1/s1	WOVLRQSWILBDQL-HFVCXBPMSA-N	C/C(=C/1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)/OC
NPC134188	QEAHSEZXAQIWSW-YPKPFQOOSA-N	n.a.	n.a.	91698330	218.17	-4.563	3.548	4.294	1.0	0.0	17.07	3.0	1.0	InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9H,6-8,10H2,1-4H3/b14-13-	QEAHSEZXAQIWSW-YPKPFQOOSA-N	CC(=CC(=O)C/C(=C\1/CC=C(C)CC1)/C)C
NPC134195	(2R)-4'-Hydroxy-7-Methoxy-8-Methylflavan	4-[(2R)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-2-yl]phenol	CHEMBL263832	44445076	270.13	-4.278	3.652	4.3	3.0	1.0	38.69	2.0	3.0	InChI=1S/C17H18O3/c1-11-15(19-2)9-5-13-6-10-16(20-17(11)13)12-3-7-14(18)8-4-12/h3-5,7-9,16,18H,6,10H2,1-2H3/t16-/m1/s1	JMZFKVHPHJWAFE-MRXNPFEDSA-N	COc1ccc2c(c1C)O[C@H](CC2)c1ccc(cc1)O
NPC1342	XAHLAKBYAFHLML-UHFFFAOYSA-N	n.a.	n.a.	n.a.	367.14	-6.508	3.55	4.856	6.0	0.0	49.39	3.0	5.0	InChI=1S/C21H21NO5/c1-22-6-5-11-7-16-20(27-10-26-16)18-12-9-15(23-2)21(25-4)19(24-3)13(12)8-14(22)17(11)18/h7-9H,5-6,10H2,1-4H3	XAHLAKBYAFHLML-UHFFFAOYSA-N	CN1CCc2cc3c(c4c5cc(c(c(c5cc1c24)OC)OC)OC)OCO3
NPC134218	VRYWDBDPXMHHGE-SJVZFZPHSA-N	n.a.	n.a.	90657705	438.2	-2.863	3.752	6.678	6.0	3.0	96.22	6.0	3.0	InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16-,17+,19-,20-,21+,23+,24+,25-,26+,27-,30+,31+,32+,33-/m0/s1	VRYWDBDPXMHHGE-SJVZFZPHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O)O
NPC13422	APOQDYUENSVQGT-BDXSIMOUSA-N	n.a.	n.a.	101393513	382.07	-4.735	2.957	2.989	8.0	2.0	99.75	2.0	6.0	InChI=1S/C20H14O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-18H,7-8H2/t15-,16-,17+,18+/m1/s1	APOQDYUENSVQGT-BDXSIMOUSA-N	c1cc2c(cc1[C@H]1[C@H]3[C@H]([C@H](c4ccc5c(c4)OCO5)OC3=O)C(=O)O1)OCO2
NPC134226	MLNIJTRDXCDNQZ-XHNCKOQMSA-N	n.a.	n.a.	n.a.	246.13	-3.116	2.487	4.026	3.0	2.0	57.53	1.0	3.0	InChI=1S/C15H18O3/c1-7-3-4-9-8(2)5-10-11(15(17)18)6-12(16)13(7)14(9)10/h6-9,16H,3-5H2,1-2H3,(H,17,18)/t7-,8-,9+/m0/s1	MLNIJTRDXCDNQZ-XHNCKOQMSA-N	C[C@H]1CC[C@@H]2[C@@H](C)Cc3c(cc(c1c23)O)C(=O)O
NPC134232	JEDHRDQRQUAZDW-UHFFFAOYSA-N	n.a.	n.a.	3572008	163.08	-0.094	-2.077	-2.446	5.0	5.0	103.78	5.0	0.0	InChI=1S/C6H13NO4/c7-4(3-9)6(11)5(10)1-2-8/h3-6,8,10-11H,1-2,7H2	JEDHRDQRQUAZDW-UHFFFAOYSA-N	C(CO)C(C(C(C=O)N)O)O
NPC134234	RSQSQJNRHICNNH-CIXDYNHXSA-N	n.a.	n.a.	49868293	332.16	-3.718	0.964	1.798	5.0	2.0	83.83	1.0	5.0	InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m0/s1	RSQSQJNRHICNNH-CIXDYNHXSA-N	C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]12CC[C@@H]([C@@](C)([C@@H]1[C@H]3C(=O)O)C(=O)O2)O
NPC134248	PPXBGPKTNIWXHX-XZHUDVRSSA-O	n.a.	n.a.	n.a.	1667.44	-2.383	0.615	1.118	42.0	21.0	659.93	32.0	11.0	InChI=1S/C76H82O42/c1-29-70(118-53(86)16-7-30-3-10-34(77)11-4-30)64(97)69(102)72(108-29)107-28-49-59(92)63(96)68(101)76(117-49)113-45-23-36-40(21-35(78)22-41(36)110-73-65(98)60(93)58(91)48(114-73)27-106-54(87)24-50(82)83)109-71(45)33-19-43(111-74-66(99)61(94)56(89)46(115-74)25-104-51(84)14-8-31-5-12-37(79)39(81)17-31)55(88)44(20-33)112-75-67(100)62(95)57(90)47(116-75)26-105-52(85)15-9-32-6-13-38(80)42(18-32)103-2/h3-23,29,46-49,56-70,72-76,89-102H,24-28H2,1-2H3,(H6-,77,78,79,80,81,82,83,84,85,86,88)/p+1/t29-,46+,47+,48+,49+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70-,72+,73+,74+,75+,76+/m0/s1	PPXBGPKTNIWXHX-XZHUDVRSSA-O	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4c(cc(cc4O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O4)O)O)O)O)[o+]c3c3cc(c(c(c3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C=Cc4ccc(c(c4)OC)O)O3)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C=Cc4ccc(c(c4)O)O)O3)O)O)O)O2)O)O)O)O1)O)O)OC(=O)C=Cc1ccc(cc1)O
NPC134252	(3R,4S,5S)-Oxane-2,3,4,5-Tetrol	(3R,4S,5S)-oxane-2,3,4,5-tetrol	CHEMBL1357418	439195	150.05	0.171	-1.974	-2.028	5.0	4.0	90.15	0.0	1.0	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1	SRBFZHDQGSBBOR-HWQSCIPKSA-N	C1[C@@H]([C@@H]([C@H](C(O)O1)O)O)O
NPC134254	3-Deacetylkhivorin	n.a.	CHEMBL2332194	71719402	544.27	-5.082	2.948	4.178	9.0	1.0	124.8	5.0	6.0	InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)39-24/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,27+,28-,29+,30-/m1/s1	PDKGFQJSCXMICA-GAGMABLHSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C[C@@H]([C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@@H]([C@@]3(CC2)C)c1ccoc1)C)OC(=O)C
NPC13426	2-(2-Hydroxyphenyl)Acetate	2-(2-hydroxyphenyl)acetic acid	CHEMBL240714	11970	152.05	0.052	1.304	1.064	3.0	2.0	57.53	2.0	1.0	InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)	CCVYRRGZDBSHFU-UHFFFAOYSA-N	OC(=O)Cc1ccccc1O
NPC134260	Stilbostemin B 3'-Beta-D-Glucopyranoside	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-methyl-5-(2-phenylethyl)phenoxy]oxane-3,4,5-triol	CHEMBL495642	11560189	390.17	-3.259	2.253	1.85	7.0	5.0	119.61	6.0	3.0	InChI=1S/C21H26O7/c1-12-15(23)9-14(8-7-13-5-3-2-4-6-13)10-16(12)27-21-20(26)19(25)18(24)17(11-22)28-21/h2-6,9-10,17-26H,7-8,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1	WTRYYJMNPMGQFI-YMQHIKHWSA-N	Cc1c(cc(CCc2ccccc2)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC134263	MMAYTCMMKJYIAM-NBTLLGRSSA-N	n.a.	n.a.	10451681	304.17	-3.141	2.316	2.434	4.0	2.0	74.6	0.0	3.0	InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14?,20-,22+/m0/s1	MMAYTCMMKJYIAM-NBTLLGRSSA-N	CCC1C[C@H]2C[C@]3(c4c(CCN(C2)[C@@H]13)c1cc(ccc1[nH]4)OC)C(=O)OC
NPC13428	ZQGDEJAPCUGBRH-UHFFFAOYSA-N	n.a.	n.a.	519872	136.13	-3.1	3.23	3.736	0.0	0.0	0.0	3.0	0.0	InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3	ZQGDEJAPCUGBRH-UHFFFAOYSA-N	C=CC(C=C(C)C)C(=C)C
NPC134287	Viridiflorin	5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one	CHEMBL400361	44257314	398.14	-3.42	2.774	4.487	7.0	3.0	109.36	5.0	3.0	InChI=1S/C22H22O7/c1-11(2)5-6-12-15(23)8-19-20(21(12)25)22(26)14(10-29-19)13-7-18(28-4)16(24)9-17(13)27-3/h5,7-10,23-25H,6H2,1-4H3	LOFJXYSYEDFQAI-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1cc(c(cc1OC)O)OC)O)C
NPC134288	NGAUATZUWHZXEK-NLCQKWKWSA-N	n.a.	n.a.	11409156	486.33	-3.697	4.59	5.091	5.0	3.0	94.83	2.0	5.0	InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/p-2/t19-,20-,21+,22-,27-,28+,29-,30+/m0/s1	NGAUATZUWHZXEK-NLCQKWKWSA-N	CC1(C)CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)[O-])C(=O)[O-]
NPC134291	OZBFUQLOVFXDNK-UHFFFAOYSA-N	n.a.	n.a.	118088	194.13	-2.832	2.551	2.761	2.0	0.0	26.3	2.0	3.0	InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3	OZBFUQLOVFXDNK-UHFFFAOYSA-N	CC1=CC(C2CC1C2(C)C)OC(=O)C
NPC13431	RQBNSDSKUAGBOI-BWGZCTCQSA-N	n.a.	n.a.	n.a.	460.39	-5.228	4.961	5.892	3.0	2.0	49.69	2.0	5.0	InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23-,24+,27+,28-,29-,30-/m1/s1	RQBNSDSKUAGBOI-BWGZCTCQSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@@H](CC[C@@H]4[C@H](CC[C@@]34C)[C@@]3(C)CC[C@@H](C(C)(C)O)O3)[C@@]2(C)CC[C@H]1O
NPC134311	RTPXQSGEIGDEKG-UDBCTEGJSA-N	n.a.	n.a.	21635711	356.2	-4.293	2.129	2.273	4.0	0.0	60.44	2.0	4.0	InChI=1S/C22H28O4/c1-13(23)26-14-11-21(5)15(19(2,3)18(14)25)6-7-22-9-8-20(4,12-22)17(24)10-16(21)22/h8-9,11,15-16H,6-7,10,12H2,1-5H3/t15-,16+,20-,21-,22+/m0/s1	RTPXQSGEIGDEKG-UDBCTEGJSA-N	CC(=O)OC1=C[C@@]2(C)[C@@H](CC[C@@]34C=C[C@@](C)(C3)C(=O)C[C@H]24)C(C)(C)C1=O
NPC134314	OZYUWALRBMEQQD-UHFFFAOYSA-N	n.a.	n.a.	n.a.	552.11	-4.535	2.393	5.921	10.0	5.0	170.8	4.0	6.0	InChI=1S/C17H12NO8/c1-24-11-3-2-7-8(15(11)19)4-10(18(22)23)13-9(17(20)21)5-12-16(14(7)13)26-6-25-12/h2-5,19H,6H2,1H3,(H,20,21)(H,22,23)	OZYUWALRBMEQQD-UHFFFAOYSA-N	COc1ccc2c(cc(c3c(cc4c(c23)OCO4)C(=O)O)[N](=O)O)c1O
NPC134316	QAILMWKAKHIIHL-CRBKEJBVSA-N	n.a.	n.a.	11039295	600.42	-5.016	3.595	4.522	4.0	2.0	70.06	11.0	3.0	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40-/m0/s1	QAILMWKAKHIIHL-CRBKEJBVSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O
NPC134319	VAJJHVOLCGLYEI-UHFFFAOYSA-N	n.a.	n.a.	184021	556.24	-8.824	4.548	7.72	6.0	2.0	60.98	5.0	8.0	InChI=1S/C36H32N2O4/c1-39-25-17-19-13-15-37-33-27(19)31(35(25)41-3)23-11-7-5-9-21(23)29(33)30-22-10-6-8-12-24(22)32-28-20(14-16-38-34(28)30)18-26(40-2)36(32)42-4/h5-12,17-18,37-38H,13-16H2,1-4H3	VAJJHVOLCGLYEI-UHFFFAOYSA-N	COc1cc2CCNc3c2c(c2ccccc2c3c2c3ccccc3c3c4c(CCNc24)cc(c3OC)OC)c1OC
NPC13432	5-(Hydroxymethyl)Pyrrole-2-Carboxaldehyde	5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde	CHEMBL499556	12416228	125.05	-1.083	0.351	0.227	3.0	2.0	53.09	2.0	1.0	InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2	SRPREECLSOIPNK-UHFFFAOYSA-N	OCc1ccc([nH]1)C=O
NPC134330	5,6-Dihydro Ergosterol	(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL463973	5283628	398.35	-6.861	6.131	7.247	1.0	1.0	20.23	4.0	4.0	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1	QOXPZVASXWSKKU-UEIWAABPSA-N	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC134337	QDEBNXLKVXHODZ-MLBSSZIMSA-N	n.a.	n.a.	n.a.	382.2	-3.369	1.209	1.363	7.0	3.0	113.29	4.0	3.0	InChI=1S/C20H30O7/c1-10(2)8-13(21)26-12-9-19(5,24)20(25)7-6-18(4,23)16(20)15-14(12)11(3)17(22)27-15/h6-7,10-12,14-16,23-25H,8-9H2,1-5H3/t11-,12-,14+,15-,16-,18+,19+,20-/m0/s1	QDEBNXLKVXHODZ-MLBSSZIMSA-N	CC(C)CC(=O)O[C@H]1C[C@](C)([C@@]2(C=C[C@](C)([C@@H]2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)O)O)O
NPC134340	XQQFUXJSLVWQSS-UOMQSTFGSA-N	n.a.	n.a.	44257901	738.24	-3.881	1.053	0.8	18.0	9.0	276.89	9.0	6.0	InChI=1S/C34H42O18/c1-12-23(37)26(40)29(43)32(47-12)46-11-21-25(39)28(42)31(52-33-30(44)27(41)24(38)13(2)48-33)34(51-21)49-16-8-17(35)22-18(36)10-19(50-20(22)9-16)14-4-6-15(45-3)7-5-14/h4-10,12-13,21,23-35,37-44H,11H2,1-3H3/t12?,13?,21?,23-,24-,25+,26?,27?,28-,29-,30-,31?,32+,33-,34+/m0/s1	XQQFUXJSLVWQSS-UOMQSTFGSA-N	CC1[C@@H](C([C@@H]([C@H](OCC2[C@H]([C@@H](C([C@H](Oc3cc(c4c(=O)cc(c5ccc(cc5)OC)oc4c3)O)O2)O[C@H]2[C@H](C([C@H](C(C)O2)O)O)O)O)O)O1)O)O)O
NPC134357	FCHGRGOUMXZTFS-CGGXXNKWSA-N	n.a.	n.a.	10570654	596.26	-4.171	2.166	3.209	10.0	0.0	139.34	9.0	3.0	InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17-,18+,19+,20-,21+,22-/m1/s1	FCHGRGOUMXZTFS-CGGXXNKWSA-N	CC(=O)OC[C@@]1(C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@@H]3CC[C@@H]1C2)C=O)O
NPC134360	Glabrene	8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol	CHEMBL462722	480774	322.12	-3.575	4.332	4.992	4.0	2.0	58.92	1.0	4.0	InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3	NGGYSPUAKQMTNP-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc(C3=Cc4ccc(cc4OC3)O)c2O1)O
NPC134369	GRDGMXLERDFPHE-VWLOTQADSA-N	n.a.	n.a.	n.a.	568.14	-5.063	3.112	5.967	10.0	3.0	144.89	6.0	6.0	InChI=1S/C32H24O10/c1-38-20-11-21(34)29-22(35)13-24(41-26(29)12-20)17-5-9-19(10-6-17)40-32-28(39-2)15-27-30(31(32)37)23(36)14-25(42-27)16-3-7-18(33)8-4-16/h3-13,15,25,33-34,37H,14H2,1-2H3/t25-/m0/s1	GRDGMXLERDFPHE-VWLOTQADSA-N	COc1cc(c2c(=O)cc(c3ccc(cc3)Oc3c(cc4c(C(=O)C[C@@H](c5ccc(cc5)O)O4)c3O)OC)oc2c1)O
NPC134370	HPCVECTWKNBXCO-LNFVHJCCSA-N	n.a.	n.a.	13915602	468.4	-7.005	5.378	7.293	2.0	0.0	26.3	2.0	5.0	InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h24-26H,10-20H2,1-9H3/t24-,25+,26-,29+,30-,31+,32+/m0/s1	HPCVECTWKNBXCO-LNFVHJCCSA-N	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CCC2=C4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C
NPC134384	Euphorbialoid D	n.a.	CHEMBL2030582	60168064	747.33	-4.272	3.577	4.876	13.0	1.0	181.69	15.0	6.0	InChI=1S/C41H49NO12/c1-8-13-29(45)52-32-22(2)19-41(49)31(32)34(53-36(47)25-14-10-9-11-15-25)40(21-50-35(46)26-16-12-17-42-20-26)28(51-23(3)43)18-27-30(38(27,5)6)33(40)39(7,37(41)48)54-24(4)44/h9-12,14-17,20,22,27-28,30-34,49H,8,13,18-19,21H2,1-7H3/t22-,27-,28+,30-,31+,32-,33-,34+,39-,40+,41+/m0/s1	ZBBKIZHIJNBDOS-HUCZTCEXSA-N	CCCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H]([C@]1(COC(=O)c3cccnc3)[C@@H](C[C@H]3[C@@H]([C@H]1[C@@](C)(C2=O)OC(=O)C)C3(C)C)OC(=O)C)OC(=O)c1ccccc1)O
NPC134385	2-O-Acetyl-5-O-Methylembelin	(4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate	CHEMBL463308	11348680	350.21	-3.908	4.206	5.774	5.0	2.0	75.99	12.0	1.0	InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3	OCXHIYJUCQYANC-UHFFFAOYSA-N	CCCCCCCCCCCC1=C(OC(=O)C)C(=O)C=C(C1=O)OC
NPC134386	VUVRVUQZOVPLPS-UHFFFAOYSA-N	n.a.	n.a.	5321848	246.09	-4.161	2.883	4.151	4.0	2.0	66.74	1.0	3.0	InChI=1S/C14H14O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h7,9H,1,4-5H2,2-3H3	VUVRVUQZOVPLPS-UHFFFAOYSA-N	C=C(C)C1CC2=C(C(=O)C3=C(C(C)CO3)C2=O)O1
NPC134397	WJQUHMZHLUTNPJ-QWRGUYRKSA-N	n.a.	n.a.	91752790	218.17	-4.121	3.615	3.936	1.0	0.0	17.07	0.0	2.0	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1	WJQUHMZHLUTNPJ-QWRGUYRKSA-N	CC(=C1CC2=C(CC[C@@H]2C)[C@@H](C)CC1=O)C
NPC134405	Campneoside	[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL450295	5315651	654.22	-2.16	-0.144	0.216	16.0	9.0	254.52	12.0	4.0	InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1	OWIYIDLFNMCIFO-HGTLEYCVSA-N	OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
NPC134413	Cryptophycin 16	(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone	CHEMBL502895	10508360	640.26	-5.395	4.068	4.834	10.0	1.0	132.89	8.0	4.0	InChI=1S/C34H41ClN2O8/c1-20(2)17-28-34(41)44-26(21(3)31-32(45-31)23-9-6-5-7-10-23)11-8-12-29(38)37-25(33(40)36-16-15-30(39)43-28)19-22-13-14-27(42-4)24(35)18-22/h5-10,12-14,18,20-21,25-26,28,31-32H,11,15-17,19H2,1-4H3,(H,36,40)(H,37,38)/b12-8+/t21-,25+,26-,28-,31+,32+/m0/s1	ATKRDMWWPRZLSY-BJJCRNJMSA-N	CC(C)C[C@H]1C(=O)O[C@@H](C/C=C/C(=N[C@H](Cc2ccc(c(c2)Cl)OC)C(=NCCC(=O)O1)O)O)[C@H](C)[C@@H]1[C@@H](c2ccccc2)O1
NPC134431	Marchantin C	n.a.	CHEMBL1243029	5319272	424.17	-6.462	4.468	6.458	4.0	2.0	58.92	0.0	6.0	InChI=1S/C28H24O4/c29-25-16-12-21-8-7-20-3-1-5-24(17-20)32-28-22(4-2-6-26(28)30)13-9-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2	BLRFPCOIKKIKNC-UHFFFAOYSA-N	c1cc2CCc3ccc(c(c3)Oc3ccc(CCc4cccc(c4Oc(c1)c2)O)cc3)O
NPC134434	QFPVVMKZTVQDTL-BQYQJAHWSA-N	n.a.	n.a.	5283375	238.23	-4.962	4.331	5.695	1.0	0.0	17.07	13.0	0.0	InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7+	QFPVVMKZTVQDTL-BQYQJAHWSA-N	CCCCCC/C=C/CCCCCCCC=O
NPC13444	ISTWCKNDZOSMPU-SATSVWDZSA-N	n.a.	n.a.	101538997	926.52	-3.556	2.887	3.631	17.0	10.0	274.75	8.0	8.0	InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)/t21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,45+,46-,47+,48+/m0/s1	ISTWCKNDZOSMPU-SATSVWDZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)C[C@H]([C@]4(C)CC[C@@]32C)O)C1(C)C)O)O)O)O)O)O)O
NPC134449	CFABDDKGSZNDNB-UREPFWARSA-N	n.a.	n.a.	92469129	316.17	-4.162	1.913	2.566	4.0	2.0	66.76	9.0	0.0	InChI=1S/C19H24O4/c1-17(2)16-19(22)23-18(13-15-21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,17-18,20-21H,13-16H2,1-2H3/b8-6+,11-9+,12-10+/t18-/m0/s1	CFABDDKGSZNDNB-UREPFWARSA-N	CC(C)CC(=O)O[C@@H](/C=C/C=C/C#CC#C/C=C/CO)CCO
NPC134451	PHKSUFCCGLWIMC-SIKIZQCASA-N	n.a.	n.a.	12310372	322.03	-2.678	1.617	1.381	9.0	6.0	164.75	4.0	2.0	InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/p-1/t14-,17-,19+,20-/m1/s1	PHKSUFCCGLWIMC-SIKIZQCASA-N	C[C@@H]1CC[C@@]2(CO)C(=CCC[C@@H]2[C@@]1(C)CCc1ccoc1)C(=O)[O-]
NPC134452	RTMPAEPNXWUCGZ-ITFDNFFVSA-N	n.a.	n.a.	441908	1048.52	-3.664	2.764	2.337	20.0	10.0	313.58	12.0	10.0	InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1	RTMPAEPNXWUCGZ-ITFDNFFVSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@@H]4[C@@]5([C@@H]6C[C@@](C)(C=O)[C@H](C[C@]6(C)[C@H](C[C@@]35C)O)OC(=O)c3ccccc3)O4)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC134454	(+)-Miliusane Ii	(1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione	CHEMBL425038	11652942	336.19	-4.059	2.407	2.523	5.0	1.0	72.83	5.0	2.0	InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15-,17+,19-/m0/s1	RNXGMPDMYPADJI-UUZSYRILSA-N	CO[C@H]1CC(=O)[C@]2(C[C@@H]1O)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C
NPC134455	VYQSPYUOLZWETA-YJJQOZCHSA-N	n.a.	n.a.	102230691	572.31	-4.756	4.924	6.733	6.0	2.0	93.06	12.0	5.0	InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)35(25-12-15-31(39)34(18-25)42-6)36(28)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35+,36-/m1/s1	VYQSPYUOLZWETA-YJJQOZCHSA-N	CC(=CCCC(C)[C@H]1CC2C(=CC1[C@H](c1ccc(c(c1)OC)O)[C@H]2C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)C)C
NPC134458	LXAYMJMHDMSCLZ-YRQVDWLDSA-N	n.a.	n.a.	5315705	669.35	-4.46	3.147	3.825	11.0	1.0	141.2	12.0	5.0	InChI=1S/C37H51NO10/c1-20-27(45-21(2)39)17-25-32(46-22(3)40)33-36(7,34(47-23(4)41)31(43)30(20)35(25,5)6)16-15-28(37(33)19-44-37)48-29(42)18-26(38(8)9)24-13-11-10-12-14-24/h10-14,25-28,31-34,43H,15-19H2,1-9H3/p+1/t25-,26+,27-,28-,31+,32+,33-,34-,36+,37-/m0/s1	LXAYMJMHDMSCLZ-YRQVDWLDSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)OC(=O)C[C@H](c1ccccc1)[NH+](C)C)OC(=O)C)O
NPC134460	ZXIRRKBJKCADDR-BGBMRJJTSA-N	n.a.	n.a.	5316483	493.3	-3.73	1.928	1.679	8.0	0.0	67.85	7.0	7.0	InChI=1S/C27H43NO7/c1-7-28-12-24(13-29-2)9-8-18(31-4)26-16-10-15-17(30-3)11-25(19(16)20(15)32-5)27(23(26)28,35-14-34-25)22(33-6)21(24)26/h15-23H,7-14H2,1-6H3/t15?,16-,17+,18?,19-,20?,21-,22+,23?,24+,25-,26?,27+/m1/s1	ZXIRRKBJKCADDR-BGBMRJJTSA-N	CCN1C[C@@]2(CCC(C34[C@@H]5CC6[C@H](C[C@@]7([C@H]5C6OC)[C@]([C@H]([C@H]23)OC)(C14)OCO7)OC)OC)COC
NPC134481	QVDQRPBOZUHTCX-CPGXJQKCSA-N	n.a.	CHEMBL2205087	10718718	458.38	-4.816	5.23	6.401	3.0	2.0	49.69	5.0	5.0	InChI=1S/C30H50O3/c1-20(9-8-14-25(2,3)33-32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1	QVDQRPBOZUHTCX-CPGXJQKCSA-N	OOC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)(C)C
NPC134487	OPXQVWKPFYXUQZ-JIFZTULISA-N	n.a.	n.a.	5317331	638.3	-2.468	3.471	4.749	9.0	0.0	81.68	4.0	8.0	InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29?,30-,40?/m0/s1	OPXQVWKPFYXUQZ-JIFZTULISA-N	CN1CCc2cc(c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CCN1(=O)C)cc(c(c2O3)OC)OC)OC
NPC13449	ZVTDSJFUFCKPJJ-DFPOFIQKSA-N	n.a.	n.a.	n.a.	238.11	-0.102	-1.903	-1.799	7.0	5.0	119.61	4.0	1.0	InChI=1S/C9H18O7/c1-4-6(12)7(13)8(14)9(15-4)16-5(2-10)3-11/h4-14H,2-3H2,1H3/t4-,6+,7+,8-,9-/m1/s1	ZVTDSJFUFCKPJJ-DFPOFIQKSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O
NPC134502	MWYCYCCSCOPEPF-MBXJOHMKSA-N	n.a.	n.a.	18544346	178.06	-1.037	0.849	1.768	3.0	2.0	57.53	2.0	1.0	InChI=1S/C10H10O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h2-6,11H,1H3,(H,12,13)/p-1/b9-2-	MWYCYCCSCOPEPF-MBXJOHMKSA-N	C/C=C(/c1ccc(cc1)[O-])\C(=O)O
NPC13451	YURJBXYTSFIOOT-LSDHHAIUSA-N	n.a.	n.a.	129210056	272.18	-3.233	4.081	5.385	2.0	2.0	40.46	3.0	2.0	InChI=1S/C18H24O2/c1-5-13-9-16(19)18(17(20)10-13)15-8-12(4)6-7-14(15)11(2)3/h8-10,14-15,19-20H,2,5-7H2,1,3-4H3/t14-,15+/m0/s1	YURJBXYTSFIOOT-LSDHHAIUSA-N	CCc1cc(c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(c1)O)O
NPC134518	BYAVEPNLVCJGPN-MUUCRSIQSA-N	n.a.	n.a.	n.a.	920.45	-2.222	-0.644	-0.742	23.0	14.0	374.13	25.0	4.0	InChI=1S/C40H72O23/c1-3-4-12-20(13-10-8-6-5-7-9-11-19(44)14-24(45)46)57-39-32(54)35(27(49)22(16-42)59-39)63-40-33(55)36(28(50)23(17-43)60-40)62-38-31(53)34(25(47)18(2)56-38)61-37-30(52)29(51)26(48)21(15-41)58-37/h18-23,25-44,47-55H,3-17H2,1-2H3,(H,45,46)/t18-,19-,20+,21-,22+,23-,25-,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37+,38+,39+,40+/m0/s1	BYAVEPNLVCJGPN-MUUCRSIQSA-N	CCCC[C@H](CCCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O
NPC134520	MPYYVGIJHREDBO-AADWAWOOSA-N	n.a.	n.a.	24832090	238.19	-5.231	4.274	4.45	2.0	0.0	26.3	4.0	2.0	InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15-/m1/s1	MPYYVGIJHREDBO-AADWAWOOSA-N	CC(C)CC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C
NPC134523	VZMMGHGZQILYKR-MHPRYOAFSA-N	n.a.	n.a.	n.a.	442.18	-1.38	-0.286	-0.482	10.0	5.0	162.98	5.0	3.0	InChI=1S/C21H30O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,10,13-19,21,23-27H,2,4-5,8-9H2,1H3/b11-3+,12-6-/t10-,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1	VZMMGHGZQILYKR-MHPRYOAFSA-N	C[C@H]1[C@@H]2[C@H](C/C(=C\CC/C(=C/[C@H]2OC1=O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/C=O)O
NPC134525	UILQHUKSFUOOLH-ZTNMOOMISA-N	n.a.	n.a.	n.a.	456.36	-4.168	5.044	6.975	3.0	2.0	57.53	5.0	4.0	InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24-,25-,28+,29-,30+/m0/s1	UILQHUKSFUOOLH-ZTNMOOMISA-N	C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@@H]3CC[C@@]12C)O
NPC134532	2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[3,4,5-Trihydroxy-6-[(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxymethyl]Oxan-2-Yl]Oxychromen-4-One	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one	CHEMBL32579	5293655	610.15	-3.928	0.695	-0.763	16.0	10.0	269.43	6.0	5.0	InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3	IKGXIBQEEMLURG-UHFFFAOYSA-N	CC1C(C(C(C(OCC2C(C(C(C(O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O)O)O)O1)O)O)O
NPC134542	LJEHGUMLAXBRJI-GYPOYYOSSA-N	n.a.	n.a.	n.a.	1137.49	-1.262	1.344	1.264	24.0	9.0	349.43	22.0	5.0	InChI=1S/C30H26O14/c31-10-3-17(36)23-22(4-10)43-28(9-1-19(38)26(41)20(39)2-9)27(42)25(23)24-18(37)8-14(33)12-6-21(40)29(44-30(12)24)11-5-15(34)16(35)7-13(11)32/h1-5,7-8,21,25,27-29,31-42H,6H2/t21-,25-,27-,28-,29-/m1/s1	LJEHGUMLAXBRJI-GYPOYYOSSA-N	c1c(cc(c(c1O)O)O)[C@@H]1[C@@H]([C@H](c2c(cc(cc2O1)O)O)c1c(cc(c2C[C@H]([C@@H](c3cc(c(cc3O)O)O)Oc12)O)O)O)O
NPC134546	QVCMHGGNRFRMAD-PKPVNYKJSA-N	n.a.	n.a.	n.a.	325.15	-2.104	0.817	0.555	7.0	2.0	96.3	0.0	3.0	InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16-/m0/s1	QVCMHGGNRFRMAD-PKPVNYKJSA-N	C[C@H]1C(=O)OC2CCN3CC=C(COC(=O)[C@@](C)([C@]1(C)O)O)[C@H]23
NPC134551	VYSLXNBFIOHCGI-JKROVWHASA-N	n.a.	n.a.	11192700	600.28	-3.004	0.104	-0.276	13.0	9.0	218.99	12.0	3.0	InChI=1S/C29H44O13/c1-14(5-4-6-15(2)13-39-28-26(37)24(35)22(33)20(11-30)41-28)7-8-17-10-18(32)16(3)9-19(17)40-29-27(38)25(36)23(34)21(12-31)42-29/h6-7,9-10,20-38H,4-5,8,11-13H2,1-3H3/b14-7+,15-6-/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1	VYSLXNBFIOHCGI-JKROVWHASA-N	C/C(=C\Cc1cc(c(C)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)/CC/C=C(/C)\CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC134560	ZAIDBNLLZLYWGI-JZQOCSGFSA-N	n.a.	n.a.	n.a.	924.54	-4.494	4.144	5.141	16.0	8.0	235.68	10.0	8.0	InChI=1S/C49H80O16/c1-22(2)19-25-20-26(42(58-10)62-25)27-13-17-49(9)29-11-12-31-46(5,6)32(15-16-47(31,7)28(29)14-18-48(27,49)8)64-45-41(65-44-40(57)37(54)34(51)24(4)61-44)38(55)35(52)30(63-45)21-59-43-39(56)36(53)33(50)23(3)60-43/h11,19,23-28,30-45,50-57H,12-18,20-21H2,1-10H3/t23-,24-,25-,26-,27-,28-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44-,45-,47+,48-,49+/m0/s1	ZAIDBNLLZLYWGI-JZQOCSGFSA-N	CC(=C[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)[C@@H](OC)O1)C
NPC134564	DLCPEPBEODTUSV-PXNSSMCTSA-N	n.a.	n.a.	636645	296.18	-5.261	3.984	4.557	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17-,20-/m0/s1	DLCPEPBEODTUSV-PXNSSMCTSA-N	CC(C)C1=Cc2ccc(C)c3CC[C@@H](C(=C)C)[C@](c23)(C1=O)O
NPC134570	Sarcosine	2-(methylamino)acetic acid	CHEMBL304383	1088;7311726	89.05	0.297	-1.198	-2.788	3.0	2.0	49.33	2.0	0.0	InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	CNCC(=O)O
NPC134581	YJCFSVZBHCWGJL-RSYSGPEXSA-N	n.a.	n.a.	n.a.	464.13	-3.391	0.01	0.705	11.0	7.0	186.37	7.0	3.0	InChI=1S/C22H24O11/c1-31-15-7-3-10(8-14(15)26)2-5-12(24)11-4-6-13(25)21(17(11)27)33-22-20(30)19(29)18(28)16(9-23)32-22/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18-,19+,20-,22+/m1/s1	YJCFSVZBHCWGJL-RSYSGPEXSA-N	COc1ccc(/C=C/C(=O)c2ccc(c(c2O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)cc1O
NPC134583	ITUZCAGKIFGPEA-YDBGLYDRSA-N	n.a.	n.a.	11968967	1144.6	-3.858	3.225	2.919	23.0	12.0	359.97	16.0	9.0	InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3/t27?,28-,29-,30-,31?,32?,33?,34+,35-,36-,37+,38+,39-,40-,41-,42+,43+,44+,45-,47-,48+,49+,50-,54?,55?,56?,57?/m1/s1	ITUZCAGKIFGPEA-YDBGLYDRSA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C2(C)C)O1)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC134584	1,2-Dichlorobenzene	1,2-dichlorobenzene	CHEMBL298461	7239	145.97	-3.158	3.002	3.469	0.0	0.0	0.0	0.0	1.0	InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H	RFFLAFLAYFXFSW-UHFFFAOYSA-N	Clc1ccccc1Cl
NPC134590	LTTVJAQLCIHAFV-WCBMZHEXSA-N	n.a.	n.a.	442504	128.16	-4.444	5.0	4.458	0.0	0.0	0.0	3.0	0.0	InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3/t8-,10+/m0/s1	LTTVJAQLCIHAFV-WCBMZHEXSA-N	CC(C)[C@]12C[C@H]1C(=CC2=O)C
NPC134603	AUKVIBNBLXQNIZ-UHFFFAOYSA-N	n.a.	n.a.	16656	128.16	-4.969	4.968	4.6	0.0	0.0	0.0	4.0	0.0	InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3	AUKVIBNBLXQNIZ-UHFFFAOYSA-N	CCCC(C)CC(C)C
NPC134609	FUAIEJHTNGUVMF-JIMOISOXSA-N	n.a.	n.a.	n.a.	208.15	-3.235	1.566	1.955	2.0	1.0	37.3	0.0	2.0	InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3/t9-,12+,13-/m1/s1	FUAIEJHTNGUVMF-JIMOISOXSA-N	C[C@@H]1CC[C@@]2(C)CCC(=O)C=C2[C@]1(C)O
NPC134612	RZRNAYUHWVFMIP-SQUSKLHYSA-N	n.a.	n.a.	25021708	356.29	-5.062	4.194	6.081	4.0	2.0	66.76	19.0	0.0	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+/t20-/m1/s1	RZRNAYUHWVFMIP-SQUSKLHYSA-N	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO)O
NPC134616	CDAISMWEOUEBRE-MAQROVEYSA-N	n.a.	n.a.	11973225	222.2	-4.519	4.331	4.153	1.0	0.0	17.07	1.0	2.0	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3?,4?,5-,6+/m1/s1/i1+1/t1?,2-,3-,4-,5+,6?/m0	CDAISMWEOUEBRE-MAQROVEYSA-N	[13CH]1([C@@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O)O
NPC134619	JBPZDADYJLERCY-MCBVBLDDSA-N	n.a.	n.a.	n.a.	304.24	-3.65	3.195	3.683	2.0	2.0	40.46	1.0	4.0	InChI=1S/C20H32O2/c1-17(13-21)8-4-9-18(2)15(17)7-10-20-11-14(5-6-16(18)20)19(3,22)12-20/h5-6,14-16,21-22H,4,7-13H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+/m1/s1	JBPZDADYJLERCY-MCBVBLDDSA-N	C[C@@]1(CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](C=C[C@@H]23)[C@@](C)(C1)O)CO
NPC134621	2-Heptyl-6-Hydroxy-4-(2-Hydroxy-4-Methoxy-6-Methylbenzoyl)Oxybenzoic Acid	2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxybenzoic acid	CHEMBL1989975	371611	416.18	-3.265	4.267	6.381	7.0	3.0	113.29	11.0	2.0	InChI=1S/C23H28O7/c1-4-5-6-7-8-9-15-11-17(13-19(25)21(15)22(26)27)30-23(28)20-14(2)10-16(29-3)12-18(20)24/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)	LNAYIVMXSQCRRC-UHFFFAOYSA-N	CCCCCCCc1cc(cc(c1C(=O)O)O)OC(=O)c1c(C)cc(cc1O)OC
NPC134637	HEWGKRJMANHDTQ-UHFFFAOYSA-N	n.a.	CHEMBL1077856	n.a.	257.07	-4.65	2.101	2.424	5.0	2.0	79.65	1.0	3.0	InChI=1S/C14H11NO4/c1-6-3-4-15-12-9(6)14(18)10-7(16)5-8(19-2)13(17)11(10)12/h3-5,16-17H,1-2H3	HEWGKRJMANHDTQ-UHFFFAOYSA-N	COc1cc(O)c2c(c1O)c1nccc(c1C2=O)C
NPC134667	WHFRGAGFFDXGCA-IZYCEXTPSA-N	n.a.	n.a.	n.a.	465.25	-5.198	3.797	4.041	6.0	1.0	85.0	2.0	5.0	InChI=1S/C28H35NO5/c1-18-24-22(17-19-11-7-6-8-12-19)29-26(32)28(24)21(25-27(18,2)34-25)14-10-5-3-4-9-13-20(30)15-16-23(31)33-28/h6-8,10-12,14-16,18,20-22,24-25,30H,3-5,9,13,17H2,1-2H3,(H,29,32)/b14-10+,16-15+/t18-,20+,21-,22-,24-,25-,27+,28+/m0/s1	WHFRGAGFFDXGCA-IZYCEXTPSA-N	C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([C@]32[C@@H](/C=C/CCCCC[C@H](/C=C/C(=O)O3)O)[C@H]2[C@]1(C)O2)O
NPC13467	AFTDVOKQJZAVLI-BQBZGAKWSA-N	n.a.	n.a.	25171260	444.16	-2.181	-0.497	-0.534	11.0	6.0	175.37	6.0	3.0	InChI=1S/C10H12N2O2/c13-9-2-1-8-7-3-6(4-11-7)5-12(8)10(9)14/h1-2,6-7,11,13H,3-5H2/t6-,7-/m0/s1	AFTDVOKQJZAVLI-BQBZGAKWSA-N	c1cc(c(=O)n2C[C@H]3C[C@@H](c12)NC3)O
NPC134685	YWLXLRUDGLRYDR-ZHPRIASZSA-N	n.a.	CHEMBL393912	154272	544.23	-4.521	1.565	2.154	10.0	3.0	156.66	5.0	5.0	InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1	YWLXLRUDGLRYDR-ZHPRIASZSA-N	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O
NPC134693	IKUIJYZNRMQNBM-FWXQPYBBSA-N	n.a.	n.a.	9802458	424.26	-3.68	4.667	6.785	4.0	3.0	77.76	11.0	1.0	InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31)/p-1/b20-10+,21-15+,23-14-	IKUIJYZNRMQNBM-FWXQPYBBSA-N	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C)C1=O)/C)/C)/C(=O)[O-])C
NPC1347	KWVISVAMQJWJSZ-HCNCMGDQSA-N	n.a.	n.a.	5200420	413.33	-4.507	4.418	5.191	3.0	2.0	41.49	0.0	6.0	InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1	KWVISVAMQJWJSZ-HCNCMGDQSA-N	CC1CCC2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)NC1
NPC13470	Cephalexin	(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	CHEMBL1727	27447;6560168	347.09	-1.792	-0.11	0.461	7.0	4.0	112.73	5.0	3.0	InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	N[C@@H](C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)O)c1ccccc1
NPC134700	OCSRFYYLDUASCY-JAIVRWGWSA-N	n.a.	n.a.	n.a.	786.26	-2.06	-0.391	-0.357	20.0	11.0	313.44	15.0	5.0	InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)38)4-7-24(41)50-14-23-27(44)31(54-34-30(47)28(45)26(43)22(12-36)52-34)32(55-33-29(46)25(42)20(40)13-51-33)35(53-23)49-9-8-16-2-5-17(37)19(39)10-16/h2-7,10-11,20,22-23,25-40,42-47H,8-9,12-14H2,1H3/t20-,22-,23-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1	OCSRFYYLDUASCY-JAIVRWGWSA-N	COc1cc(ccc1O)C=CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](OCCc2ccc(c(c2)O)O)O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC134703	SQTXWPFDWYWSHR-AAEKFYNJSA-N	n.a.	n.a.	102580978	1226.59	-2.612	0.254	-0.334	28.0	17.0	445.44	18.0	10.0	InChI=1S/C57H94O28/c1-21(20-75-50-42(69)39(66)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)38(65)35(62)23(3)76-51)46(73)48(33(19-61)81-54)83-53-45(72)41(68)47(32(18-60)80-53)82-52-44(71)40(67)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57-/m1/s1	SQTXWPFDWYWSHR-AAEKFYNJSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC134717	RJIIQBYZGJSODH-QWRGUYRKSA-N	n.a.	n.a.	6096870	232.15	-3.246	2.983	3.164	2.0	0.0	26.3	0.0	3.0	InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1	RJIIQBYZGJSODH-QWRGUYRKSA-N	C1C[C@@H](C(=O)O)[N+](=CC=C2C=C(C(=O)[O-])N[C@@H](C2)C(=O)O)C1
NPC134725	XYPJAWWDSQFSQA-VMCYIVQPSA-N	n.a.	n.a.	n.a.	420.18	-2.174	0.875	0.29	8.0	1.0	116.2	8.0	2.0	InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7-/t17-,18+,19+,20+/m0/s1	XYPJAWWDSQFSQA-VMCYIVQPSA-N	C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H](C1)OC(=O)/C(=C\CO)/CO)/C)OC(=O)C
NPC134726	LRMDFKGVTUNYSD-UHFFFAOYSA-N	n.a.	n.a.	16743458	314.08	-3.684	2.698	2.938	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-11-4-9(3-10(18)5-11)13-8-23-15-7-14(19)16(22-2)6-12(15)17(13)20/h3-8,18-19H,1-2H3	LRMDFKGVTUNYSD-UHFFFAOYSA-N	COc1cc(cc(c1)O)c1coc2cc(c(cc2c1=O)OC)O
NPC134730	IJUKPRHUCJJFTO-HMZWGCPASA-N	n.a.	n.a.	10531745	606.16	-4.68	0.303	1.312	15.0	7.0	235.04	9.0	5.0	InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1	IJUKPRHUCJJFTO-HMZWGCPASA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(c3c(=O)cc(c4ccc(cc4)O)oc3c2)O)O1)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O
NPC134732	AMSMVCOBCOZLEE-UHFFFAOYSA-N	n.a.	n.a.	138310	90.05	-2.723	1.766	2.352	0.0	0.0	0.0	0.0	2.0	InChI=1S/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2	AMSMVCOBCOZLEE-UHFFFAOYSA-N	c1ccc2Cc2c1
NPC134737	FFKIQLXJMQUBQZ-PCZQUQHRSA-N	n.a.	n.a.	86333780	426.35	-5.6	6.12	6.376	2.0	0.0	34.14	5.0	4.0	InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28-,29-/m1/s1	FFKIQLXJMQUBQZ-PCZQUQHRSA-N	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC13475	VGWBUQPQZOSEEG-GHBPLJRJSA-N	n.a.	n.a.	n.a.	916.47	-3.038	1.934	0.877	19.0	10.0	293.21	9.0	9.0	InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,40+,41+,42-,43+,44-,45-/m1/s1	VGWBUQPQZOSEEG-GHBPLJRJSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)OC1
NPC134758	MMQCCIZOUVWMTI-UHFFFAOYSA-N	n.a.	n.a.	16126693	321.06	-6.69	2.865	3.912	6.0	1.0	77.88	1.0	5.0	InChI=1S/C18H11NO5/c1-22-9-5-10-14(11(20)6-9)15-13-8(2-3-19-16(13)17(10)21)4-12-18(15)24-7-23-12/h2-6,19H,7H2,1H3	MMQCCIZOUVWMTI-UHFFFAOYSA-N	COC1=CC(=O)c2c(=C1)c(=O)c1=c3c(cc[nH]1)cc1c(c23)OCO1
NPC134763	JNTNUSUPTSNMNJ-AYDWAWKWSA-N	n.a.	n.a.	5316087	388.22	-3.776	1.606	1.856	5.0	3.0	90.9	2.0	5.0	InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15?,16-,17?,18?,19?,21+,22+,23?/m0/s1	JNTNUSUPTSNMNJ-AYDWAWKWSA-N	C[C@@]12CCC3C(CCC4C[C@H](CC[C@]34C=O)O)C2(CCC1C1=CC(=O)OC1)O
NPC134764	(-)-Cubebin	(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol	CHEMBL399831	117443	356.13	-5.265	3.085	3.607	6.0	1.0	66.38	4.0	5.0	InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1	DIYWRNLYKJKHAM-MDOVXXIYSA-N	c1cc2c(cc1C[C@H]1CO[C@@H]([C@@H]1Cc1ccc3c(c1)OCO3)O)OCO2
NPC134768	WPTSLJNPLKWZDU-UHFFFAOYSA-N	n.a.	n.a.	101995286	442.18	-3.156	3.842	5.173	5.0	5.0	101.15	7.0	4.0	InChI=1S/C28H26O5/c29-21-9-4-19(5-10-21)15-25-24(13-8-18-2-1-3-23(31)14-18)26(28(33)17-27(25)32)16-20-6-11-22(30)12-7-20/h1-7,9-12,14,17,29-33H,8,13,15-16H2	WPTSLJNPLKWZDU-UHFFFAOYSA-N	c1cc(CCc2c(Cc3ccc(cc3)O)c(cc(c2Cc2ccc(cc2)O)O)O)cc(c1)O
NPC134780	ODZVWJRTEQQVCO-YVOSWJMZSA-N	n.a.	n.a.	n.a.	491.18	-2.016	0.123	-0.005	11.0	6.0	169.38	4.0	5.0	InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18+,19+,20-,21+,23+,24-/m1/s1	ODZVWJRTEQQVCO-YVOSWJMZSA-N	C=C[C@@H]1[C@@H]2C[C@@H]3c4cc(c(cc4CCN3C(=O)C2=CO[C@H]1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC134782	Pimelic Acid	heptanedioic acid	CHEMBL1235351	385	160.07	-0.356	2.865	0.532	4.0	2.0	74.6	6.0	0.0	InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)	WLJVNTCWHIRURA-UHFFFAOYSA-N	C(CCC(=O)O)CCC(=O)O
NPC134783	(S)-5,7,8'-Trihydroxy-2',2'-Dimethyl-2,6'-Bichroman-4,4'-Dione	6-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-8-hydroxy-2,2-dimethyl-3H-chromen-4-one	CHEMBL458813	44589231	370.11	-5.725	2.851	3.521	7.0	3.0	113.29	1.0	4.0	InChI=1S/C20H18O7/c1-20(2)8-15(25)11-3-9(4-14(24)19(11)27-20)16-7-13(23)18-12(22)5-10(21)6-17(18)26-16/h3-6,16,21-22,24H,7-8H2,1-2H3/t16-/m0/s1	QVJWSGOMMDXZOF-INIZCTEOSA-N	Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C(=O)CC(O2)(C)C
NPC134792	HHUWHQQWQXRGIZ-KHYDEXNFSA-N	n.a.	n.a.	n.a.	301.17	-2.296	2.724	2.55	4.0	1.0	41.93	2.0	4.0	InChI=1S/C23H22O16S/c1-34-14-3-8(4-15(35-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)37-12)36-23-20(29)18(27)19(28)21(38-23)22(30)39-40(31,32)33/h3-7,18-21,23-24,26-29H,1-2H3,(H,31,32,33)/t18-,19-,20+,21-,23+/m0/s1	HHUWHQQWQXRGIZ-KHYDEXNFSA-N	COc1cc(cc(c1O)OC)c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)OS(=O)(=O)O)O1)O)O)O)O
NPC134796	GPXYBBZISZKRAH-UHFFFAOYSA-N	n.a.	n.a.	5315395	336.1	-3.603	3.244	4.795	5.0	2.0	79.9	1.0	4.0	InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)17-10-15(23)19-14(22)8-13(21)9-18(19)24-17/h3-10,21-22H,1-2H3	GPXYBBZISZKRAH-UHFFFAOYSA-N	CC1(C)C=Cc2cc(ccc2O1)c1cc(=O)c2c(cc(cc2o1)O)O
NPC13480	GMUDRRFHUVWFSD-UHFFFAOYSA-N	n.a.	n.a.	630456	757.25	-6.685	2.935	5.071	12.0	1.0	144.92	12.0	7.0	InChI=1S/C44H39NO11/c1-23(46)54-26-12-14-31-37(20-26)56-38-21-27(55-24(2)47)13-15-32(38)41(31)28-9-7-8-10-30(28)44(49)45-34-17-11-25-19-39(51-4)42(52-5)43(53-6)40(25)29-16-18-36(50-3)35(48)22-33(29)34/h7-10,12-16,18-22,34,41H,11,17H2,1-6H3,(H,45,49)	GMUDRRFHUVWFSD-UHFFFAOYSA-N	CC(=O)Oc1ccc2c(c1)Oc1cc(ccc1C2c1ccccc1C(=NC1CCc2cc(c(c(c2-c2ccc(c(=O)cc12)OC)OC)OC)OC)O)OC(=O)C
NPC13481	6-Beta-C-(2'-O-Galloylglucopyranosyl)-5,7-Dihydroxy-2-Isopropylchromone	[(2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-6-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL465541	5317461	534.14	-3.568	0.395	1.653	13.0	8.0	227.58	6.0	4.0	InChI=1S/C25H26O13/c1-8(2)14-5-10(27)17-15(36-14)6-11(28)18(21(17)33)23-24(22(34)20(32)16(7-26)37-23)38-25(35)9-3-12(29)19(31)13(30)4-9/h3-6,8,16,20,22-24,26,28-34H,7H2,1-2H3/t16-,20-,22+,23+,24-/m1/s1	SKFNXFFWGBHKGW-DONDVOMOSA-N	CC(C)c1cc(=O)c2c(cc(c(c2O)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)OC(=O)c2cc(c(c(c2)O)O)O)O)o1
NPC134810	WJQOMUVKRDJBGZ-JQALBYGBSA-N	n.a.	n.a.	101923141	794.45	-3.218	2.661	3.735	14.0	8.0	232.9	7.0	7.0	InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-32(29(47)28(46)31(55-35)33(49)50)56-34-30(48)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42-/m0/s1	WJQOMUVKRDJBGZ-JQALBYGBSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O
NPC134819	Urachromone A	5-hydroxy-2-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL2164955	25243498	382.13	-2.935	0.724	0.82	9.0	5.0	149.82	4.0	3.0	InChI=1S/C18H22O9/c1-7(2)11-5-10(21)14-9(20)3-8(4-12(14)26-11)25-18-17(24)16(23)15(22)13(6-19)27-18/h3-5,7,13,15-20,22-24H,6H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1	SSCRSMIEYROIGW-SOVHRIKKSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC13482	(4Bs,8As)-4B,8,8-Trimethyl-1-Propan-2-Yl-5,6,7,8A-Tetrahydrophenanthren-2-Ol	(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol	CHEMBL450305	484443	284.21	-6.013	4.89	5.957	1.0	1.0	20.23	1.0	3.0	InChI=1S/C20H28O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h7-10,13,17,21H,6,11-12H2,1-5H3/t17-,20+/m0/s1	PGAVPWXNOKXKIU-FXAWDEMLSA-N	CC(c1c(O)ccc2c1C=C[C@@H]1[C@]2(C)CCCC1(C)C)C
NPC134825	N-Methylaniline	N-methylaniline	CHEMBL170781	7515	107.07	-1.483	1.817	1.824	1.0	1.0	12.03	1.0	1.0	InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3	AFBPFSWMIHJQDM-UHFFFAOYSA-N	CNc1ccccc1
NPC134826	Neridienone A	(8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one	CHEMBL375572	100630	326.19	-3.008	1.16	1.894	3.0	1.0	54.37	1.0	4.0	InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1	UYGZZVKOVWATFR-GGLFOPPFSA-N	CC(=O)C1=CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H]([C@]12C)O
NPC134829	5-(12'-Phenyldodecyl)-Resorcinol	5-(12-phenyldodecyl)benzene-1,3-diol	CHEMBL516904	44575635	354.26	-3.77	4.701	7.733	2.0	2.0	40.46	13.0	2.0	InChI=1S/C24H34O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2	LBWBDHYIXVJYGM-UHFFFAOYSA-N	C(CCCCCCc1cc(cc(c1)O)O)CCCCCc1ccccc1
NPC13483	QGBRLVONZXHAKJ-UHFFFAOYSA-N	n.a.	n.a.	14259	326.32	-7.042	4.46	8.871	2.0	0.0	26.3	19.0	0.0	InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3	QGBRLVONZXHAKJ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCC(=O)OC
NPC134835	Asiaticoside	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate	CHEMBL1789965	52912190	958.51	-2.93	1.239	2.156	19.0	12.0	315.21	10.0	8.0	InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1	WYQVAPGDARQUBT-JVGKFWCXSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@H]1C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC134847	3-Beta-Hydroxyergost-5,24(28)-Diene	(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL477971	92113	398.35	-6.476	6.151	7.192	1.0	1.0	20.23	5.0	4.0	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1	INDVLXYUCBVVKW-PXBBAZSNSA-N	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C
NPC134848	Bruceolline H	6-hydroxy-3,3-dimethyl-4H-cyclopenta[b]indole-1,2-dione	CHEMBL1922989	56833856	229.07	-3.861	2.417	2.158	4.0	2.0	70.16	0.0	3.0	InChI=1S/C13H11NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,14-15H,1-2H3	JGPRUCFGUSXLES-UHFFFAOYSA-N	CC1(C)c2c(c3ccc(cc3[nH]2)O)C(=O)C1=O
NPC134858	Tylophoridicine E	(13aS,14S)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol	CHEMBL53004	9907138	365.16	-3.927	2.993	3.128	5.0	2.0	62.16	2.0	5.0	InChI=1S/C22H23NO4/c1-26-19-9-15-14-8-12(24)5-6-13(14)21-17(16(15)10-20(19)27-2)11-23-7-3-4-18(23)22(21)25/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1	SBVBOLGVLBCFIL-PGRDOPGGSA-N	COc1cc2c(cc1OC)c1CN3CCC[C@H]3[C@H](c1c1c2cc(O)cc1)O
NPC13486	GJZFYEMLDRKGMP-WNWKMIQMSA-N	n.a.	n.a.	10569992	352.12	-0.706	-0.432	0.692	8.0	5.0	144.52	6.0	2.0	InChI=1S/C17H20O8/c18-11-4-1-10(2-5-11)3-6-15(22)25-13-8-17(24,9-14(20)21)7-12(19)16(13)23/h1-6,12-13,16,18-19,23-24H,7-9H2,(H,20,21)/p-1/b6-3+/t12-,13-,16-,17+/m1/s1	GJZFYEMLDRKGMP-WNWKMIQMSA-N	c1cc(ccc1/C=C/C(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(CC(=O)O)O)[O-]
NPC134865	Annomuricin B	(2S)-2-methyl-4-[(2R,8R,9S,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one	CHEMBL504409	44575650	612.46	-5.113	4.365	7.037	8.0	6.0	143.75	26.0	2.0	InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28+,29+,30-,31-,32+,33+,34+/m0/s1	LPDLLEWSLYZCOC-OWCUFXHZSA-N	CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O
NPC134879	UPOWHCBUDJLAIB-UHFFFAOYSA-N	n.a.	n.a.	10014817	246.02	-5.463	3.092	4.346	1.0	0.0	17.07	2.0	2.0	InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3	UPOWHCBUDJLAIB-UHFFFAOYSA-N	CC#Cc1ccc(c2ccc(C(=O)C)s2)s1
NPC134882	Sibiriquinone B	8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-1,4-dione	CHEMBL227074	9971020	282.16	-3.732	4.214	6.201	2.0	2.0	40.46	1.0	3.0	InChI=1S/C19H22O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h7-8,10-11H,5-6,9H2,1-4H3	MRPWFJPXXDIFAE-UHFFFAOYSA-N	CC(C1=CC(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C
NPC134885	Cis-Annonacin-10-One	(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one	CHEMBL450539	10627322	594.45	-5.287	4.714	7.603	7.0	4.0	120.36	26.0	2.0	InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33-,34+/m0/s1	WVAPCAKZINGVII-WOHTVGPXSA-N	CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H]([C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O1)O
NPC13489	WXYFFRZGPDZASV-QXVOXHNYSA-N	n.a.	n.a.	n.a.	424.19	-6.278	4.025	5.526	6.0	0.0	55.38	6.0	5.0	InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24-,25+/m0/s1	WXYFFRZGPDZASV-QXVOXHNYSA-N	CC(=CCOc1ccc(cc1OC)[C@H]1[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]2CO1)C
NPC134901	AVXVDNJFGZNVAB-UHFFFAOYSA-N	n.a.	n.a.	32240	300.17	-3.781	4.103	4.888	3.0	2.0	57.53	5.0	1.0	InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3	AVXVDNJFGZNVAB-UHFFFAOYSA-N	CC1=CC(=O)C(C)(C)C1
NPC134902	Chloramultilide D	n.a.	CHEMBL1097993	24763323	636.26	-4.343	1.624	2.637	11.0	5.0	180.05	5.0	9.0	InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3/b13-6+/t17-,18-,19+,20+,21-,22+,29-,30+,31+,32+,33+,34+,35+/m1/s1	JDNYCIQWGHMSPJ-ANOWQDLRSA-N	C/C=C(/C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(CO)C(=O)O[C@@]31[C@H]2C[C@]1(C2=C3C3=C(C)C(=O)O[C@]3(O)[C@@H]([C@]2([C@H]2[C@@H]1C2)C)O)O)C)\C
NPC134909	ZUZSPZMYVHKHKO-ALUGONPKSA-N	n.a.	n.a.	100926172	300.21	-2.759	2.333	2.687	2.0	0.0	34.14	0.0	4.0	InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3/t13-,14+,18-,19-,20+/m1/s1	ZUZSPZMYVHKHKO-ALUGONPKSA-N	CC1(C)[C@H]2CC[C@]34C=C[C@](C)(C3)C(=O)C[C@H]4[C@]2(C)CCC1=O
NPC134914	Symplocososide A	methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate	CHEMBL501908	44575721	1224.67	-3.99	2.675	4.134	23.0	11.0	356.81	21.0	8.0	InChI=1S/C63H100O23/c1-14-31(5)53(76)86-52-51(82-39(67)24-30(4)17-15-16-29(2)3)58(6,7)25-33-32-18-19-37-60(10)22-21-38(59(8,9)36(60)20-23-61(37,11)62(32,12)49(74)50(75)63(33,52)28-66)81-57-47(84-56-44(72)42(70)40(68)34(26-64)79-56)45(73)46(48(85-57)54(77)78-13)83-55-43(71)41(69)35(27-65)80-55/h16,18,24,31,33-38,40-52,55-57,64-66,68-75H,14-15,17,19-23,25-28H2,1-13H3/b30-24+/t31?,33-,34+,35-,36?,37+,38-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1	UIXOAAHDLBYLIC-DTMCBUNHSA-N	CCC(C)C(=O)O[C@H]1[C@@H](C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@H]([C@H]([C@@]12CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)/C=C(\C)/CCC=C(C)C
NPC134937	Euphorbiaproliferin F	n.a.	CHEMBL1927835	56601278	652.29	-4.637	2.292	4.027	11.0	0.0	140.73	13.0	5.0	InChI=1S/C36H44O11/c1-9-27(40)45-29-20(4)17-36(47-23(7)39)28(29)31(44-22(6)38)35-18-42-34(8,33(36)46-32(41)24-13-11-10-12-14-24)30(35)25(19(2)3)15-16-26(35)43-21(5)37/h10-16,20,25-26,28-31,33H,2,9,17-18H2,1,3-8H3/t20-,25+,26+,28+,29-,30-,31+,33-,34+,35+,36+/m0/s1	ZZBAAVUVYUBEGL-WDBLXRTOSA-N	CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H]([C@]13CO[C@](C)([C@@H]3[C@H](C=C[C@H]1OC(=O)C)C(=C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC13494	3-O-Methylmalonylcabraleahydroxylactone	1-O-methyl 3-O-[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanedioate	CHEMBL225604	16215551	516.35	-5.435	5.059	5.277	6.0	0.0	78.9	6.0	5.0	InChI=1S/C31H48O6/c1-27(2)21-11-16-30(5)22(28(21,3)14-12-23(27)36-26(34)18-25(33)35-7)9-8-19-20(10-15-29(19,30)4)31(6)17-13-24(32)37-31/h19-23H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,28+,29-,30-,31+/m1/s1	ANHOWKNWMOVOFJ-PFVOOUMGSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H](CC[C@@]34C)[C@]3(C)CCC(=O)O3)[C@@]2(C)CC[C@H]1OC(=O)CC(=O)OC
NPC134945	ONCLDGVLVUPPIN-COMQUAJESA-N	n.a.	n.a.	n.a.	218.17	-4.245	3.262	3.119	1.0	0.0	17.07	1.0	3.0	InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3/t11-,12+,13-,15+/m1/s1	ONCLDGVLVUPPIN-COMQUAJESA-N	C=C1[C@H]2CC[C@@H](C=O)[C@]32CC[C@H](C3)C1(C)C
NPC13495	4-Hydroxyphenylpyruvic Acid	3-(4-hydroxyphenyl)-2-oxopropanoic acid	CHEMBL607712	979	180.04	-0.895	0.241	0.599	4.0	2.0	74.6	3.0	1.0	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)	KKADPXVIOXHVKN-UHFFFAOYSA-N	c1cc(ccc1CC(=O)C(=O)O)O
NPC134956	HIBRRCAYIWFCBY-UHFFFAOYSA-N	n.a.	n.a.	169144	746.14	-7.939	2.112	7.423	12.0	8.0	230.12	1.0	8.0	InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3	HIBRRCAYIWFCBY-UHFFFAOYSA-N	Cc1cc2C(=O)C=C(C3=CC(=O)c4cc(C)c(c5c(C)cc(c6C(=O)C=CC(=O)c56)O)c(c4C3=O)O)C(=O)c2c(c1c1c(C)cc(c2C(=O)C=CC(=O)c12)O)O
NPC13496	KKADPXVIOXHVKN-UHFFFAOYSA-M	n.a.	n.a.	6971070	180.04	-0.895	0.241	0.599	4.0	2.0	74.6	3.0	1.0	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1	KKADPXVIOXHVKN-UHFFFAOYSA-M	c1cc(ccc1CC(=O)C(=O)O)[O-]
NPC134962	DAYQHEUNAQSDHV-WTKPLQERSA-N	n.a.	n.a.	10472191	336.15	-3.636	3.316	3.18	5.0	3.0	74.35	7.0	3.0	InChI=1S/C20H20N2O3/c1-25-17-7-8-19-18(12-17)15(13-22-19)10-11-21-20(24)9-4-14-2-5-16(23)6-3-14/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-4-	DAYQHEUNAQSDHV-WTKPLQERSA-N	COc1ccc2c(c1)c(CCN=C(/C=C\c1ccc(cc1)O)O)c[nH]2
NPC134967	HZIBYJCDCHVSPK-HDBHZJCMSA-N	n.a.	CHEMBL374008	44418831	678.4	-3.849	2.978	3.484	11.0	5.0	164.37	5.0	8.0	InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1	HZIBYJCDCHVSPK-HDBHZJCMSA-N	CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@H]3O[C@]1([C@@H]2O)O[C@@H]3C(O)(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
NPC134968	Bauhibenzofurin A	2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-4,6-dimethoxyphenol	CHEMBL389399	44423123	272.1	-4.343	3.22	3.336	4.0	1.0	47.92	3.0	3.0	InChI=1S/C16H16O4/c1-18-11-8-12(16(17)15(9-11)19-2)14-7-10-5-3-4-6-13(10)20-14/h3-6,8-9,14,17H,7H2,1-2H3/t14-/m0/s1	DGLCSBIQWVJZDY-AWEZNQCLSA-N	COc1cc([C@@H]2Cc3ccccc3O2)c(c(c1)OC)O
NPC134969	Thunberginol A	3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one	CHEMBL68810	5321948	270.05	-3.627	2.837	3.155	5.0	3.0	90.9	1.0	3.0	InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H	WHZXJVJVGGWZQI-UHFFFAOYSA-N	Oc1cc(ccc1O)c1cc2cccc(c2c(=O)o1)O
NPC134975	Digallic Acid	3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid	CHEMBL366356	341	322.03	-2.54	1.328	1.352	9.0	6.0	164.75	4.0	2.0	InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)	COVFEVWNJUOYRL-UHFFFAOYSA-N	O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O
NPC134985	LYXITZQJPFABBF-ZZAMHKPASA-N	n.a.	n.a.	6437622	252.21	-3.314	3.019	3.241	2.0	2.0	40.46	7.0	0.0	InChI=1S/C16H28O2/c1-6-16(5,18)15(17)12-8-11-14(4)10-7-9-13(2)3/h8-9,11-12,15,17-18H,6-7,10H2,1-5H3/b12-8+,14-11+	LYXITZQJPFABBF-ZZAMHKPASA-N	CCC(C)(C(/C=C/C=C(\C)/CCC=C(C)C)O)O
NPC13500	ZQYQKZCDCFVYLV-UUUCSUBKSA-N	n.a.	n.a.	10533860	938.1	-3.077	1.169	2.167	26.0	15.0	444.18	10.0	7.0	InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1	ZQYQKZCDCFVYLV-UUUCSUBKSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@@H]2[C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC135000	XYMRYKOVQDOJFH-LPOKLPNDSA-N	n.a.	n.a.	n.a.	219.09	-2.273	1.664	1.371	4.0	0.0	40.46	2.0	2.0	InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28+,29+,30-	XYMRYKOVQDOJFH-LPOKLPNDSA-N	COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2cc(c3cc(C[C@H]4[C@H](Cc5ccc(c(c5)OC)OC)COC4=O)cc(c3O)OC)c(c(c2)OC)O)cc1OC
NPC135002	FSPSELPMWGWDRY-UHFFFAOYSA-N	n.a.	n.a.	11455	134.07	-1.995	2.044	2.076	1.0	0.0	17.07	1.0	1.0	InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3	FSPSELPMWGWDRY-UHFFFAOYSA-N	Cc1cccc(c1)C(=O)C
NPC135006	Thalifoline	7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one	CHEMBL1813177	89048	207.09	-0.394	1.332	0.441	4.0	1.0	49.77	1.0	2.0	InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3	WPKMGEQXTYQXGI-UHFFFAOYSA-N	COc1cc2CCN(C(=O)c2cc1O)C
NPC135010	FXLBANRZZCQZSC-DDVRHSHMSA-N	n.a.	n.a.	n.a.	540.18	-3.746	3.271	6.871	8.0	5.0	128.84	3.0	6.0	InChI=1S/C23H32O6/c1-12(11-29-13(2)24)16-19(25)17-14(28-6)10-15-22(3,4)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,26H,7-11H2,1-6H3/p-1/t12-,14-,15+,23+/m1/s1	FXLBANRZZCQZSC-DDVRHSHMSA-N	C[C@H](COC(=O)C)C1=C(C(=O)C2=C([C@@H](C[C@H]3C(C)(C)CCC[C@]23C)OC)C1=O)[O-]
NPC135013	CXSYXYOPYBYQCA-AHWGMODPSA-N	n.a.	n.a.	n.a.	502.05	-4.601	4.196	4.823	3.0	2.0	49.69	5.0	2.0	InChI=1S/C19H33Br2ClO3/c1-17(2)12(13(23)5-6-14(17)20)7-9-18(3)15(21)8-10-19(4,25-18)16(24)11-22/h12-16,23-24H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18-,19-/m0/s1	CXSYXYOPYBYQCA-AHWGMODPSA-N	CC1(C)[C@@H](CC[C@@]2(C)[C@@H](CC[C@@](C)([C@@H](CCl)O)O2)Br)[C@@H](CC[C@H]1Br)O
NPC135015	Caseamembrin N	[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate	CHEMBL464950	5326357	562.28	-4.344	2.591	3.394	10.0	1.0	134.66	14.0	3.0	InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(26(30)35)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25+,26+,27+,28-,29-,30-/m0/s1	GFJLYOYUCCNCHS-PDUGWLJNSA-N	CCCC(=O)O[C@@H]1C=C2[C@H](OC(=O)C)O[C@@H]([C@@]32[C@H](C1)[C@@](C)(CCC(=C)C=C)[C@@H](C)[C@H]([C@H]3O)OC(=O)C)OC(=O)C
NPC13502	BBSDIDRWIOUQCQ-HERNJSPVSA-N	n.a.	n.a.	5315789	461.28	-4.19	1.866	1.874	7.0	0.0	74.3	7.0	6.0	InChI=1S/C26H39NO6/c1-6-27-12-15-7-8-21(31-5)26-17(15)10-19(24(26)27)25(33-14(3)29)11-20(30-4)16-9-18(26)22(25)23(16)32-13(2)28/h15-24H,6-12H2,1-5H3/t15-,16?,17?,18?,19?,20-,21?,22?,23?,24?,25-,26?/m0/s1	BBSDIDRWIOUQCQ-HERNJSPVSA-N	CCN1C[C@@H]2CCC(C34C2CC(C14)[C@]1(C[C@@H](C2CC3C1C2OC(=O)C)OC)OC(=O)C)OC
NPC135020	WHHZACYYTYNGSW-UHFFFAOYSA-N	n.a.	n.a.	21721831	422.17	-2.838	4.032	6.207	6.0	3.0	96.22	3.0	4.0	InChI=1S/C25H26O6/c1-13(2)8-9-15-23-14(10-11-25(3,4)31-23)22(29)21-18(28)12-19(30-24(15)21)20-16(26)6-5-7-17(20)27/h5-8,10-11,19,26-27,29H,9,12H2,1-4H3	WHHZACYYTYNGSW-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)CC(c3c(cccc3O)O)Oc12)O)C
NPC135022	MXQDZWQIRGRELN-LJSQODFWSA-N	n.a.	n.a.	101696503	634.41	-3.903	3.614	4.205	9.0	6.0	156.91	3.0	6.0	InChI=1S/C36H58O9/c1-18-11-14-36(30(41)42)16-15-33(6)20(27(36)35(18,8)43)9-10-23-32(5)17-21(37)28(31(3,4)22(32)12-13-34(23,33)7)45-29-26(40)25(39)24(38)19(2)44-29/h9,18-19,21-29,37-40,43H,10-17H2,1-8H3,(H,41,42)/t18-,19+,21-,22+,23-,24+,25-,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1	MXQDZWQIRGRELN-LJSQODFWSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC135038	Taccalonolide Z	n.a.	CHEMBL1821844	53474111	718.28	-2.757	1.487	1.772	15.0	3.0	221.79	8.0	7.0	InChI=1S/C36H46O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)46-13(2)37)19-22(27(47-14(3)38)29(32)48-15(4)39)34(8)30(49-16(5)40)25-17(50-25)11-36(34,45)28(42)24(19)41/h10,12,17,19-27,29-30,41,44-45H,11H2,1-9H3/t12-,17+,19+,20+,21-,22-,23+,24-,25+,26-,27+,29+,30+,32-,33+,34+,35-,36+/m1/s1	FRPXJZJHOHOZJI-WVYQLPQSSA-N	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)[C@@H](OC(=O)C)[C@H]4O[C@H]4C[C@@]1(C(=O)[C@@H]3O)O)[C@H]([C@@H]1[C@@H]2[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)OC(=O)C
NPC13504	1,10-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline-2,9-Diol	1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol	CHEMBL1321247	248507	327.15	-1.642	2.757	2.083	5.0	2.0	62.16	2.0	4.0	InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3	LZJRNLRASBVRRX-UHFFFAOYSA-N	CN1CCc2cc(c(c3-c4cc(c(cc4CC1c23)O)OC)OC)O
NPC135046	AECDEEAQXMHYHE-FXEBDIHOSA-N	n.a.	n.a.	n.a.	306.22	-1.614	2.724	2.475	3.0	2.0	57.53	0.0	4.0	InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16+,17+,18-,19-/m0/s1	AECDEEAQXMHYHE-FXEBDIHOSA-N	C[C@]12C[C@H](C[C@H]2[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@H]2[C@@H](C1)O)O
NPC135055	IKRIZEKDIQYHTL-IGQOVBAYSA-N	n.a.	n.a.	102239740	230.13	-4.578	2.815	2.572	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h11-14H,1-7H2/t11-,12-,13+,14+/m0/s1	IKRIZEKDIQYHTL-IGQOVBAYSA-N	C=C1CC[C@H]2C(=C)C[C@@H]3[C@H](C[C@@H]12)C(=C)C(=O)O3
NPC135058	VOBAGMPXXJJXJW-RSIPRWAKSA-N	n.a.	n.a.	15508092	530.36	-4.268	3.939	4.04	6.0	3.0	104.06	3.0	5.0	InChI=1S/C32H50O6/c1-17-18(2)25(36)27(37)32(16-38-19(3)33)14-13-30(7)20(24(17)32)9-10-22-29(6)12-11-23(35)28(4,5)26(29)21(34)15-31(22,30)8/h9,17-18,21-22,24-27,34,36-37H,10-16H2,1-8H3/t17-,18-,21+,22+,24-,25+,26-,27+,29+,30+,31+,32-/m0/s1	VOBAGMPXXJJXJW-RSIPRWAKSA-N	C[C@H]1[C@H](C)[C@H]([C@H]([C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@@H](C[C@@]34C)O)[C@H]12)COC(=O)C)O)O
NPC13506	QSLRNMMCDIMEBR-HGYYBQQISA-N	n.a.	n.a.	n.a.	622.42	-4.778	5.156	6.644	6.0	4.0	107.22	9.0	5.0	InChI=1S/C39H58O6/c1-24(2)28(40)16-22-39(8,44)27-15-20-37(6)26(27)11-13-32-36(5)19-18-33(35(3,4)31(36)17-21-38(32,37)7)45-34(43)14-10-25-9-12-29(41)30(42)23-25/h9-10,12,14,23,26-28,31-33,40-42,44H,1,11,13,15-22H2,2-8H3/b14-10+/t26-,27+,28-,31+,32-,33+,36+,37-,38-,39+/m1/s1	QSLRNMMCDIMEBR-HGYYBQQISA-N	C=C(C)[C@@H](CC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O
NPC135073	QPLSCFLMIOADPA-RQJZHBNNSA-N	n.a.	n.a.	5320810	1244.55	-2.43	0.307	0.235	28.0	14.0	435.96	18.0	9.0	InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5-/t16-,17-/m1/s1	QPLSCFLMIOADPA-RQJZHBNNSA-N	C/C=C(/C)\C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O
NPC135076	QYWYPTRFMCEXQU-XGNZJLIISA-N	n.a.	n.a.	10460325	554.32	-5.278	4.263	6.29	7.0	0.0	88.13	6.0	5.0	InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3/t19-,25-,26+,27-,31-,32+,33-/m0/s1	QYWYPTRFMCEXQU-XGNZJLIISA-N	Cc1cc(c(c2C[C@@]3([C@@H](C)CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)Oc12)OC(=O)C)OC(=O)C
NPC135077	Rel-Menthone	(2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-one	CHEMBL2268548	443159	154.14	-2.343	2.65	2.546	1.0	0.0	17.07	1.0	1.0	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1	NFLGAXVYCFJBMK-DTWKUNHWSA-N	C[C@H]1CC[C@@H](C(=O)C1)C(C)C
NPC135088	OVSQVDMCBVZWGM-CAWYGJOUSA-N	n.a.	n.a.	11557027	464.1	-3.765	-0.038	0.056	12.0	8.0	210.51	4.0	4.0	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21?/m1/s1	OVSQVDMCBVZWGM-CAWYGJOUSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC135092	JQFHQCMGGLBEJC-UHFFFAOYSA-N	n.a.	n.a.	9798203	344.07	-6.631	3.286	4.845	5.0	1.0	76.74	1.0	5.0	InChI=1S/C21H12O5/c1-25-20-15-14-16(22)10-6-2-3-7-11(10)18(24)21(14)26-19(15)13-9-5-4-8-12(13)17(20)23/h2-9,23H,1H3	JQFHQCMGGLBEJC-UHFFFAOYSA-N	COc1c2c3C(=O)c4ccccc4C(=O)c3oc2c2ccccc2c1O
NPC135093	PMRKLKITLXQFHQ-RBJSKKJNSA-N	n.a.	n.a.	5317372	536.2	-2.204	2.59	6.36	9.0	5.0	153.73	4.0	5.0	InChI=1S/C30H32O9/c1-12(2)7-9-14-21(32)15(10-8-13(3)4)25-19(22(14)33)23(34)18-16-11-17(31)27-20(26(16)38-29(18)37-25)24(35)28(36)30(5,6)39-27/h7-8,11,24,28,31-33,35-36H,9-10H2,1-6H3/t24-,28+/m0/s1	PMRKLKITLXQFHQ-RBJSKKJNSA-N	CC(=CCc1c(c(CC=C(C)C)c2c(c1O)c(=O)c1c3cc(c4c([C@@H]([C@H](C(C)(C)O4)O)O)c3oc1o2)O)O)C
NPC135096	FNNBYKQCHDQXOO-LCCAYYTGSA-N	n.a.	n.a.	92540328	331.18	-3.979	1.399	2.299	5.0	3.0	82.55	2.0	3.0	InChI=1S/C19H25NO4/c1-11(19(4)10-9-14(21)18(2,3)24-19)15-16(22)12-7-5-6-8-13(12)20-17(15)23/h5-8,11,14,21H,9-10H2,1-4H3,(H2,20,22,23)/t11-,14-,19+/m1/s1	FNNBYKQCHDQXOO-LCCAYYTGSA-N	C[C@H](c1c(c2ccccc2nc1O)O)[C@]1(C)CC[C@H](C(C)(C)O1)O
NPC135097	HMYJDAYRUWUUAU-MCXBRACTSA-N	n.a.	n.a.	n.a.	408.14	-3.654	-0.339	0.639	9.0	3.0	147.43	0.0	5.0	InChI=1S/C20H24O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h4,8-9,11-13,15,22-23,26-27H,5-6H2,1-3H3/t8-,9+,11+,12+,13-,15+,17+,18+,19+,20-/m0/s1	HMYJDAYRUWUUAU-MCXBRACTSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@@H]1C[C@@H]1[C@]34COC(=O)[C@@]([C@H](C)[C@@]4([C@H](C(=O)O1)O)O)([C@H]23)O)O
NPC13510	YGCFLXLGPRNGTJ-MRVPVSSYSA-N	n.a.	n.a.	335090	186.05	-1.743	0.124	0.254	5.0	1.0	72.83	3.0	1.0	InChI=1S/C8H10O5/c1-12-5-3-6(9)8(11,4-5)7(10)13-2/h3,11H,4H2,1-2H3/t8-/m1/s1	YGCFLXLGPRNGTJ-MRVPVSSYSA-N	COC1=CC(=O)[C@](C1)(C(=O)OC)O
NPC135107	PMQDVDNUZOVYCU-ASMIUSRBSA-N	n.a.	n.a.	24094147	1360.41	-2.937	3.669	11.649	18.0	17.0	353.14	10.0	17.0	InChI=1S/C28H32O15/c1-37-16-7-15-18(21(32)24(16)38-2)19(30)14(8-39-15)12-3-5-13(6-4-12)42-26-23(34)22(33)20(31)17(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,17,20,22-23,25-27,29,31-36H,9-11H2,1-2H3/t17-,20-,22+,23-,25+,26-,27-,28-/m1/s1	PMQDVDNUZOVYCU-ASMIUSRBSA-N	COc1cc2c(c(=O)c(co2)c2ccc(cc2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@@](CO)(CO3)O)O)O2)O)O)O)c(c1OC)O
NPC135111	LAWHMUYVIUCKNM-NOJKAEQMSA-N	n.a.	n.a.	56839851	532.23	-4.033	2.603	3.442	10.0	1.0	118.98	4.0	6.0	InChI=1S/C28H36O10/c1-13-15-12-34-23(31)17(15)20(32-7)18-19(13)36-26(6)11-16(30)28-24(3,4)37-27(33-8,38-28)10-9-25(28,5)22(26)21(18)35-14(2)29/h16,21-22,30H,9-12H2,1-8H3/t16-,21-,22-,25-,26+,27+,28-/m1/s1	LAWHMUYVIUCKNM-NOJKAEQMSA-N	Cc1c2COC(=O)c2c(c2c1O[C@@]1(C)C[C@H]([C@@]34C(C)(C)O[C@](CC[C@]3(C)[C@H]1[C@@H]2OC(=O)C)(OC)O4)O)OC
NPC135113	MHUXMRZLKRYBKX-HLLBOEOZSA-N	n.a.	n.a.	n.a.	334.11	-3.077	1.214	1.961	7.0	1.0	99.13	7.0	2.0	InChI=1S/C17H18O7/c1-11(18)22-14-9-6-10-17(21,15(14)23-12(2)19)24-16(20)13-7-4-3-5-8-13/h3-9,14-15,21H,10H2,1-2H3/t14-,15+,17-/m1/s1	MHUXMRZLKRYBKX-HLLBOEOZSA-N	CC(=O)O[C@@H]1C=CC[C@@]([C@H]1OC(=O)C)(O)OC(=O)c1ccccc1
NPC135117	VUSIBFWZLQTQTA-DKUUBSNTSA-N	n.a.	n.a.	n.a.	699.25	-3.014	1.9	1.708	15.0	7.0	225.14	12.0	5.0	InChI=1S/C35H41NO14/c1-4-19-21(22(33(45)47-3)16-48-34(19)50-35-32(44)31(43)30(42)28(15-37)49-35)13-23-20-14-25(39)24(38)12-18(20)9-10-36(23)29(41)8-6-17-5-7-27(46-2)26(40)11-17/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-40,42-44H,1,9-10,13,15H2,2-3H3/b8-6-/t19-,21+,23-,28-,30-,31+,32-,34+,35-/m1/s1	VUSIBFWZLQTQTA-DKUUBSNTSA-N	C=C[C@@H]1[C@H](C[C@@H]2c3cc(c(cc3CCN2C(=O)/C=C\c2ccc(c(c2)O)OC)O)O)C(=CO[C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC135127	Angeliferulate	[2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL480460	11654315	404.15	-3.439	2.874	2.426	8.0	3.0	114.68	10.0	2.0	InChI=1S/C21H24O8/c1-26-18-10-13(4-7-15(18)22)5-9-20(25)29-12-17(24)21(28-3)14-6-8-16(23)19(11-14)27-2/h4-11,17,21-24H,12H2,1-3H3/b9-5+	IYGJNXKQEYRFJG-WEVVVXLNSA-N	COC(c1ccc(c(c1)OC)O)C(COC(=O)/C=C/c1ccc(c(c1)OC)O)O
NPC135131	WQZGKKKJIJFFOK-RSVSWTKNSA-N	n.a.	n.a.	441032	180.06	-0.067	-2.265	-2.135	6.0	5.0	110.38	1.0	1.0	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1	WQZGKKKJIJFFOK-RSVSWTKNSA-N	C([C@@H]1[C@H]([C@H]([C@@H](C(O)O1)O)O)O)O
NPC135139	QIVZYHARLWMPFQ-IUTBHLMNSA-N	n.a.	n.a.	n.a.	554.27	-2.394	1.539	1.049	11.0	4.0	169.05	9.0	2.0	InChI=1S/C28H42O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,16,20-24,27,29,31,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t16-,20+,21+,22+,23-,24+,27-/m1/s1	QIVZYHARLWMPFQ-IUTBHLMNSA-N	CC1=C2[C@H](/C(=C(/C)\[C@@H](C[C@@H](/C(=C/[C@@H]([C@H](C[C@@H]1O)C2(C)C)O[C@H](C)O)/CO)O)OC(=O)C)/OC(=O)C)OC(=O)C
NPC135151	HTPQPMPFXUWUOT-SRURNFRUSA-N	n.a.	n.a.	5809667	352.13	-8.996	4.717	6.762	5.0	1.0	69.67	4.0	4.0	InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,25H/b24-23?,26-22-	HTPQPMPFXUWUOT-SRURNFRUSA-N	c1ccc(cc1)N=Nc1ccc(cc1)N/N=C\1/c2ccccc2C=CC1=O
NPC135154	JZLIADGKTKXZFY-UHFFFAOYSA-N	n.a.	n.a.	10585521	230.02	-3.455	1.741	1.538	5.0	1.0	80.65	1.0	3.0	InChI=1S/C12H6O5/c13-5-8-6-1-2-9(14)17-12(6)10(15)11-7(8)3-4-16-11/h1-5,15H	JZLIADGKTKXZFY-UHFFFAOYSA-N	c1cc(=O)oc2c1c(C=O)c1ccoc1c2O
NPC135155	DDDBNNKSLDKJON-WYIVNXOOSA-N	n.a.	n.a.	n.a.	287.15	-4.448	3.649	3.253	4.0	1.0	47.56	7.0	2.0	InChI=1S/C17H21NO3/c1-3-13(2)11-18-17(19)7-5-4-6-14-8-9-15-16(10-14)21-12-20-15/h4-10,13H,3,11-12H2,1-2H3,(H,18,19)/b6-4+,7-5+/t13-/m1/s1	DDDBNNKSLDKJON-WYIVNXOOSA-N	CC[C@@H](C)CN=C(/C=C/C=C/c1ccc2c(c1)OCO2)O
NPC135167	XSMGJKKUFBTARU-IUCKADQYSA-N	n.a.	n.a.	n.a.	396.34	-6.694	5.91	7.334	1.0	1.0	20.23	4.0	4.0	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1	XSMGJKKUFBTARU-IUCKADQYSA-N	CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)O
NPC135174	CHLDALNTQGWQLM-VIFPVBQESA-N	n.a.	n.a.	n.a.	166.1	-1.713	1.618	1.521	2.0	1.0	37.3	1.0	1.0	InChI=1S/C10H14O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h4-6,9,12H,1-3H3/t9-/m0/s1	CHLDALNTQGWQLM-VIFPVBQESA-N	CC1=CC(C)(C)C(=C[C@@H]1O)C=O
NPC135177	VKCFPRCTIDXOBO-NHCDMDHASA-N	n.a.	n.a.	53360467	1250.59	-2.567	0.784	0.528	28.0	16.0	450.12	14.0	10.0	InChI=1S/C59H94O28/c1-22-32(63)38(69)45(85-48-43(74)39(70)44(23(2)80-48)84-47-40(71)35(66)29(21-78-47)83-49-41(72)36(67)33(64)27(19-60)81-49)51(79-22)87-53(77)59-15-13-54(3,4)17-25(59)24-9-10-30-55(5)18-26(62)46(86-50-42(73)37(68)34(65)28(20-61)82-50)58(8,52(75)76)31(55)11-12-57(30,7)56(24,6)14-16-59/h9,22-23,25-51,60-74H,10-21H2,1-8H3,(H,75,76)/t22-,23+,25+,26+,27-,28-,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45-,46+,47+,48+,49+,50+,51+,55-,56-,57-,58+,59+/m1/s1	VKCFPRCTIDXOBO-NHCDMDHASA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O
NPC135182	DECOIJXMXXMADL-UHFFFAOYSA-N	n.a.	n.a.	53350138	336.11	-6.997	2.59	3.053	6.0	2.0	81.86	2.0	4.0	InChI=1S/C19H16N2O4/c1-21-11-8-9-6-4-5-7-10(9)12-13(11)14(16(22)19(21)23)15(20)18(25-3)17(12)24-2/h4-8H,20H2,1-3H3	DECOIJXMXXMADL-UHFFFAOYSA-N	CN1c2cc3ccccc3c3c2c(c(c(c3OC)OC)N)C(=O)C1=O
NPC135194	WBTBKRBXTLZUJG-ZDVGBALWSA-N	n.a.	n.a.	5312487	280.24	-4.135	4.09	6.016	2.0	1.0	37.3	14.0	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11H,2-6,9,12-17H2,1H3,(H,19,20)/b8-7+,11-10+	WBTBKRBXTLZUJG-ZDVGBALWSA-N	CCCCCC/C=C/C/C=C/CCCCCCC(=O)O
NPC135196	IQDIERHFZVCNRZ-BMRAGPBXSA-N	n.a.	n.a.	10387952	429.32	-4.262	4.198	4.115	4.0	2.0	60.77	0.0	6.0	InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22?,23+,25-,26+,27-/m0/s1	IQDIERHFZVCNRZ-BMRAGPBXSA-N	C[C@H]1CC[C@H]2[C@](C)([C@@H]3CC[C@@H]4[C@@H](CC5[C@H]4CC(=O)[C@H]4C[C@H](CC[C@]54C)O)[C@@H]3CN2C1)O
NPC135199	RSDJURKESRJBKH-UHFFFAOYSA-N	n.a.	n.a.	44257227	282.05	-4.131	2.442	3.071	5.0	2.0	87.74	2.0	3.0	InChI=1S/C16H10O5/c17-7-10-5-9(1-4-14(10)19)13-8-21-15-6-11(18)2-3-12(15)16(13)20/h1-8,18-19H	RSDJURKESRJBKH-UHFFFAOYSA-N	c1cc(c(cc1c1coc2cc(ccc2c1=O)O)C=O)O
NPC135207	RAQNTCRNSXYLAH-PQYCQOKPSA-N	n.a.	n.a.	45358174	452.24	-3.805	2.179	1.891	8.0	3.0	125.82	4.0	4.0	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23?,24+,25-,26-,27?,28?,29?,30-,31?,33+,34+,35+,36-/m0/s1	RAQNTCRNSXYLAH-PQYCQOKPSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)OC1C(C(C(C(CO)O1)O)O)O)O)O)O)C
NPC135222	GEAGRKQCZVLNAU-FYHMHJJZSA-N	n.a.	CHEMBL478921	11754973	482.07	-0.874	-0.301	-0.334	14.0	9.0	243.9	1.0	4.0	InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2/t8-,13-,16+,17-,20-/m1/s1	GEAGRKQCZVLNAU-FYHMHJJZSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H]([C@@H]([C@@H](CO)O[C@H]3O)O)OC2=O)c(c(c1O)O)O
NPC135226	LLKRJRVDKASBCG-DMKLJANJSA-N	n.a.	n.a.	n.a.	304.2	-3.556	3.67	4.858	3.0	0.0	38.83	0.0	5.0	InChI=1S/C19H28O3/c1-16(2)12-7-8-19-9-11(18(4)15(19)22-18)5-6-13(19)17(12,3)10-14(20)21-16/h11-13,15H,5-10H2,1-4H3/t11-,12+,13-,15-,17+,18-,19-/m0/s1	LLKRJRVDKASBCG-DMKLJANJSA-N	CC1(C)[C@H]2CC[C@]34C[C@H](CC[C@H]3[C@]2(C)CC(=O)O1)[C@@]1(C)[C@@H]4O1
NPC135232	OHBHGGYGWZIWCX-UOHBJPFUSA-N	n.a.	n.a.	12149911	282.15	-2.584	1.787	0.718	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13+,15+/m1/s1	OHBHGGYGWZIWCX-UOHBJPFUSA-N	C=C1CC[C@@H]2[C@@H]([C@H]3[C@H](C)[C@H](C[C@@H]13)O)OC(=O)[C@@]2(CO)O
NPC135238	RRBYUSWBLVXTQN-UHFFFAOYSA-N	n.a.	n.a.	79035	136.13	-4.94	4.078	3.828	0.0	0.0	0.0	0.0	4.0	InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3	RRBYUSWBLVXTQN-UHFFFAOYSA-N	CC1(C)C2CC3C(C2)C13C
NPC135245	RHVMNRHQWXIJIS-AATRIKPKSA-N	n.a.	n.a.	5352278	240.25	-5.883	4.255	6.027	1.0	1.0	20.23	13.0	0.0	InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5+	RHVMNRHQWXIJIS-AATRIKPKSA-N	CCCC/C=C/CCCCCCCCCCO
NPC135250	SZOFJDHXUVIJBB-AZZYWZRLSA-N	n.a.	n.a.	11663649	524.28	-5.345	3.073	4.717	7.0	1.0	99.13	10.0	3.0	InChI=1S/C31H40O7/c1-8-21(5)29(34)37-24-16-20(4)17-25(38-27(33)15-14-23-12-10-9-11-13-23)30(7)26(36-22(6)32)18-31(35,19(2)3)28(24)30/h8-15,17,19,24-26,28,35H,16,18H2,1-7H3/b15-14+,21-8-/t24-,25-,26-,28+,30-,31+/m0/s1	SZOFJDHXUVIJBB-AZZYWZRLSA-N	C/C=C(/C)\C(=O)O[C@H]1CC(=C[C@@H]([C@@]2(C)[C@H](C[C@@](C(C)C)([C@H]12)O)OC(=O)C)OC(=O)/C=C/c1ccccc1)C
NPC135257	QJVXKWHHAMZTBY-ONEGZZNKSA-N	n.a.	n.a.	5885030	372.14	-1.394	0.186	-0.731	9.0	5.0	138.07	7.0	2.0	InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+	QJVXKWHHAMZTBY-ONEGZZNKSA-N	COc1cc(/C=C/CO)cc(c1OC1C(C(C(C(CO)O1)O)O)O)OC
NPC135262	SZCHXNLVRKQEGO-VYKCJMCQSA-N	n.a.	n.a.	56840950	331.14	-2.664	1.027	0.836	6.0	2.0	71.39	1.0	5.0	InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17?,18-/m0/s1	SZCHXNLVRKQEGO-VYKCJMCQSA-N	COC1=C[C@@]23CCCN3C[C@@H](c3cc4c(cc3[C@@H]2C1O)OCO4)O
NPC135263	JOFPVVCYGGGDGS-MHHWORSCSA-N	n.a.	n.a.	n.a.	578.16	-3.856	0.476	1.804	14.0	8.0	228.97	5.0	5.0	InChI=1S/C27H30O14/c1-9-20(32)22(34)23(35)26(37-9)41-25-21(33)10(2)38-27(24(25)36)39-12-6-15(30)19-16(31)8-17(40-18(19)7-12)11-3-4-13(28)14(29)5-11/h3-10,20-30,32-36H,1-2H3/t9-,10-,20-,21-,22+,23-,24-,25+,26+,27+/m0/s1	JOFPVVCYGGGDGS-MHHWORSCSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]1[C@H]([C@H](C)O[C@@H]([C@H]1O)Oc1cc(c2c(=O)cc(c3ccc(c(c3)O)O)oc2c1)O)O)O)O)O
NPC135267	WKRDQUNBIWYNSG-SPYPFQIRSA-N	n.a.	n.a.	12080814	526.22	-4.511	1.439	2.352	9.0	0.0	114.43	0.0	8.0	InChI=1S/C29H34O9/c1-12-18-20-19(13(2)24(33)34-20)37-29-21(18)26(5,22(12)31)8-9-27(38-29)11-28-15(7-6-14(27)23(29)32)25(3,4)35-16(28)10-17(30)36-28/h6,12-13,15-16,18-21H,7-11H2,1-5H3/t12-,13-,15-,16+,18+,19+,20+,21-,26-,27-,28+,29-/m1/s1	WKRDQUNBIWYNSG-SPYPFQIRSA-N	C[C@@H]1[C@H]2[C@H]3[C@H]([C@@H](C)C(=O)O3)O[C@@]34[C@H]2[C@@](C)(CC[C@]2(C[C@]56[C@H](CC=C2C3=O)C(C)(C)O[C@H]5CC(=O)O6)O4)C1=O
NPC135277	Hypolaetin 8-O-Beta-D-Glucuronide	(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	CHEMBL512433	14887605	478.07	-4.223	0.341	0.713	13.0	8.0	227.58	4.0	4.0	InChI=1S/C21H18O13/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)17(18(13)32-12)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-24,26-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1	BVMDSEFJGKQBKJ-ZUGPOPFOSA-N	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
NPC135287	SGJNQVTUYXCBKH-UHFFFAOYSA-N	n.a.	n.a.	54722180	246.05	-1.99	1.971	2.093	5.0	3.0	90.9	2.0	2.0	InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H	SGJNQVTUYXCBKH-UHFFFAOYSA-N	C(=Cc1cc(cc(=O)o1)O)c1ccc(c(c1)O)O
NPC135288	UJCFZCTTZWHRNL-UHFFFAOYSA-N	n.a.	n.a.	81221	136.09	-3.305	3.077	3.083	1.0	0.0	9.23	1.0	1.0	InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3	UJCFZCTTZWHRNL-UHFFFAOYSA-N	Cc1ccc(c(C)c1)OC
NPC135294	CZFHAODYOVXPIQ-BARDWOONSA-N	n.a.	n.a.	14076604	220.18	-3.736	3.02	3.033	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15+/m1/s1	CZFHAODYOVXPIQ-BARDWOONSA-N	C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](C(=C)[C@@H]2C1)O
NPC135295	QPLSCFLMIOADPA-AVTSYZAUSA-N	n.a.	n.a.	6444285	344.13	-3.574	2.031	2.47	6.0	1.0	85.97	3.0	3.0	InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5+/t16-,17-/m1/s1	QPLSCFLMIOADPA-AVTSYZAUSA-N	C/C=C(\C)/C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O
NPC135296	MYYAAEZUXGSBAL-JGFKHHSSSA-N	n.a.	n.a.	n.a.	456.36	-4.406	4.99	5.212	3.0	2.0	57.53	6.0	4.0	InChI=1S/C30H48O3/c1-19(2)21-10-13-27(4)16-17-29(6)23(26(21)27)8-9-24-28(5,14-12-25(32)33)22(20(3)18-31)11-15-30(24,29)7/h21-24,26,31H,1,3,8-18H2,2,4-7H3,(H,32,33)/t21-,22-,23+,24+,26+,27+,28-,29+,30+/m0/s1	MYYAAEZUXGSBAL-JGFKHHSSSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)O)[C@@H](CC[C@@]34C)C(=C)CO)[C@@H]12
NPC135299	JEUAVYPZVKRQOZ-DYXWJJEUSA-N	n.a.	n.a.	12309624	385.15	-2.522	2.57	1.601	7.0	1.0	67.41	3.0	5.0	InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1	JEUAVYPZVKRQOZ-DYXWJJEUSA-N	COc1cc2CCN[C@@H]3c4ccc5c(c4[C@@H](OC)O[C@H]3c2cc1OC)OCO5
NPC135301	VEBNYMXKXIIGFX-IZXVRLNPSA-N	n.a.	n.a.	n.a.	530.14	-2.357	1.307	2.24	12.0	6.0	200.28	10.0	3.0	InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21+,24?,26?	VEBNYMXKXIIGFX-IZXVRLNPSA-N	COC(=O)C1(C[C@@H](C([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O
NPC135302	ZCBATDUBXUJVRC-GHGMZPNKSA-N	n.a.	n.a.	5318074	332.28	-3.591	2.919	2.844	3.0	5.0	72.27	2.0	4.0	InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13?,15-,16?,17?,18?,19?,20?,21?/m0/s1	ZCBATDUBXUJVRC-GHGMZPNKSA-N	CC(C1CCC2C3CC=C4C[C@H](CCC4(C)C3CCC12CO)N)N
NPC135303	Pongaglabol Methyl Ether	5-methoxy-2-phenylfuro[2,3-h]chromen-4-one	CHEMBL3581061	15232378	292.07	-6.485	3.217	4.403	4.0	0.0	52.58	2.0	4.0	InChI=1S/C18H12O4/c1-20-16-10-15-12(7-8-21-15)18-17(16)13(19)9-14(22-18)11-5-3-2-4-6-11/h2-10H,1H3	OETPQDGRJAJHMF-UHFFFAOYSA-N	COc1cc2c(cco2)c2c1c(=O)cc(c1ccccc1)o2
NPC135321	JUCFNBKGLVDIFE-UHFFFAOYSA-N	n.a.	n.a.	552061	255.1	-0.028	-2.317	-3.354	9.0	9.0	184.7	7.0	0.0	InChI=1S/C8H17NO8/c9-8(17)7(16)6(15)5(14)4(13)3(12)2(11)1-10/h2-7,10-16H,1H2,(H2,9,17)	JUCFNBKGLVDIFE-UHFFFAOYSA-N	C(C(C(C(C(C(C(C(=N)O)O)O)O)O)O)O)O
NPC135322	ZLTPIJXBXKYZKU-UHFFFAOYSA-N	n.a.	n.a.	5320212	638.21	-0.292	-0.255	-0.407	13.0	4.0	203.19	7.0	5.0	InChI=1S/C15H8O6/c16-5-8-10(18)4-7-12(15(8)21)13(19)6-2-1-3-9(17)11(6)14(7)20/h1-5,17-18,21H	ZLTPIJXBXKYZKU-UHFFFAOYSA-N	c1cc2c(c(c1)O)C(=O)c1cc(c(C=O)c(c1C2=O)O)O
NPC135325	Glycybenzofuran	4-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)benzene-1,3-diol	CHEMBL1223582	46934435	354.15	-3.159	3.993	5.668	5.0	3.0	83.06	4.0	3.0	InChI=1S/C21H22O5/c1-11(2)5-7-15-16(23)10-17(24)19(21(15)25-4)20-12(3)14-8-6-13(22)9-18(14)26-20/h5-6,8-10,22-24H,7H2,1-4H3	OEIIVGQLDAYZNT-UHFFFAOYSA-N	COc1c(CC=C(C)C)c(O)cc(c1c1oc2c(c1C)ccc(c2)O)O
NPC135334	Clematernoside E	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL1171446	49799266	2144.93	-2.076	0.499	0.709	51.0	27.0	783.41	31.0	16.0	InChI=1S/C98H152O51/c1-35-54(105)62(113)69(120)82(133-35)130-32-47-58(109)64(115)71(122)87(140-47)147-79-61(112)44(28-99)136-91(81(79)143-53(104)17-13-38-12-15-43(128-11)41(102)26-38)145-77-46(30-101)138-86(74(125)67(77)118)139-49-34-132-84(68(119)60(49)111)146-78-56(107)37(3)135-89(75(78)126)148-80-57(108)42(103)31-129-90(80)142-52-19-20-95(8)50(94(52,6)7)18-21-97(10)51(95)16-14-39-40-27-93(4,5)22-24-98(40,25-23-96(39,97)9)92(127)149-88-72(123)65(116)59(110)48(141-88)33-131-83-73(124)66(117)76(45(29-100)137-83)144-85-70(121)63(114)55(106)36(2)134-85/h12-15,17,26,35-37,40,42,44-52,54-91,99-103,105-126H,16,18-25,27-34H2,1-11H3/b17-13+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50-,51+,52-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,95-,96+,97+,98-/m0/s1	LYZNTGCVMWIGPU-YWLSKINTSA-N	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O
NPC135345	Wistin	6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL464707	10095770	460.14	-4.132	1.657	1.266	10.0	4.0	148.05	6.0	4.0	InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1	YLYJXNTZVUEFJZ-DODNOZFWSA-N	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC135350	VSUKWEPXGPQLQI-HIJWGPCJSA-N	n.a.	n.a.	n.a.	916.5	-3.295	1.641	1.921	18.0	11.0	287.14	9.0	9.0	InChI=1S/C46H76O18/c1-40(2)26(62-39-34(29(52)22(50)18-59-39)63-38-33(56)31(54)30(53)24(16-47)61-38)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-27(64-44)41(3,4)57)20(48)15-43(42,6)25(45)14-23(36(40)46)60-37-32(55)28(51)21(49)17-58-37/h20-39,47-57H,8-19H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,42+,43-,44+,45-,46+/m0/s1	VSUKWEPXGPQLQI-HIJWGPCJSA-N	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC135358	Evolvoside D	2-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5-dihydroxy-7-methoxychromen-4-one	CHEMBL2336775	71524786	770.23	-2.683	-0.319	-0.324	20.0	11.0	317.35	10.0	6.0	InChI=1S/C34H42O20/c1-11-20(37)26(43)31(54-33-29(46)24(41)21(38)17(9-35)52-33)34(49-11)48-10-18-22(39)25(42)28(45)32(53-18)50-13-5-3-12(4-6-13)30-27(44)23(40)19-15(36)7-14(47-2)8-16(19)51-30/h3-8,11,17-18,20-22,24-26,28-29,31-39,41-46H,9-10H2,1-2H3/t11-,17+,18+,20-,21+,22+,24-,25-,26+,28+,29+,31+,32+,33-,34+/m0/s1	OQYVLIPKJWHUQF-WXNITPSASA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](Oc4ccc(cc4)c4oc5cc(OC)cc(c5c(=O)c4O)O)[C@@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC135369	QOGHAXHWJGZEST-XEUUVMKCSA-N	n.a.	CHEMBL3357161	n.a.	1176.63	-2.84	2.713	2.678	24.0	14.0	383.36	19.0	8.0	InChI=1S/C58H96O24/c1-10-12-36(62)74-24-31-40(65)43(68)47(72)51(78-31)81-49-45(70)39(64)30(23-60)77-53(49)80-35-16-18-55(6)33(54(35,4)5)15-20-56(7)34(55)21-28(61)37-27(14-19-57(37,56)8)58(9,17-11-13-26(2)3)82-52-48(73)44(69)41(66)32(79-52)25-75-50-46(71)42(67)38(63)29(22-59)76-50/h10,12-13,27-35,37-53,59-61,63-73H,11,14-25H2,1-9H3/b12-10+/t27-,28+,29+,30+,31+,32+,33-,34+,35-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53-,55-,56+,57+,58-/m0/s1	QOGHAXHWJGZEST-XEUUVMKCSA-N	C/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@H]([C@@H]2[C@H](CC[C@@]32C)[C@](C)(CCC=C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)O)C1(C)C)O)O)O)O)O
NPC135370	Egonol Glucoside	(2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL470983	485187	488.17	-4.425	2.939	2.782	10.0	4.0	140.21	8.0	5.0	InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1	RAMYDZNQLYKTGB-MXCHMSEPSA-N	OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)cc(o3)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O
NPC135388	ICWHTQRTTHCUHW-RGPPAHDHSA-N	n.a.	n.a.	24721116	222.2	-2.481	3.254	4.088	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13-,15+/m0/s1	ICWHTQRTTHCUHW-RGPPAHDHSA-N	CC1=CCCC(C)[C@]21CC[C@@H](C2)C(C)(C)O
NPC135391	Kaempferol 3-O-D-Galactoside	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL2297279	5488283	448.1	-3.586	0.326	0.679	11.0	7.0	190.28	4.0	4.0	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21?/m1/s1	JPUKWEQWGBDDQB-HBDJNLTOSA-N	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
NPC1354	NDEUIBHHZWDISF-PJNQXHPLSA-N	n.a.	n.a.	52931512	770.41	-3.504	1.989	1.726	15.0	8.0	234.29	8.0	7.0	InChI=1S/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3/t17?,18?,20-,21-,22+,23-,24-,25?,26-,27-,28?,29?,30+,31-,32-,33+,34?,35-,36-,37+,38-,39+/m0/s1	NDEUIBHHZWDISF-PJNQXHPLSA-N	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C([C@H]([C@@H](C(CO)O1)O[C@H]1[C@@H](C([C@H](C(C)O1)O)O)O)O)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O
NPC135414	2-Methoxy-3-Nonylresorcinol	4-methoxy-5-nonylbenzene-1,3-diol	CHEMBL463107	11277128	266.19	-3.488	4.291	5.216	3.0	2.0	49.69	9.0	1.0	InChI=1S/C16H26O3/c1-3-4-5-6-7-8-9-10-13-11-14(17)12-15(18)16(13)19-2/h11-12,17-18H,3-10H2,1-2H3	ISOKUFVRYFVVQF-UHFFFAOYSA-N	CCCCCCCCCc1cc(O)cc(c1OC)O
NPC135431	Panicutine	n.a.	CHEMBL518069	44566630	383.21	-4.33	1.195	1.818	5.0	0.0	63.68	2.0	7.0	InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1	CKNLFSFBGRRFCB-OETVPYRWSA-N	C=C1C[C@@]23CC(=O)[C@@H]4[C@@]5(C)C[C@@H](C[C@]64[C@@H]2C[C@@H]1C(=O)[C@@H]3[C@H]6N(C)C5)OC(=O)C
NPC135433	1,6-Dimethylnaphthalene	1,6-dimethylnaphthalene	CHEMBL363803	11328	156.09	-4.861	3.841	4.281	0.0	0.0	0.0	0.0	2.0	InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3	CBMXCNPQDUJNHT-UHFFFAOYSA-N	Cc1ccc2c(c1)cccc2C
NPC135434	WMHXPJKWUJIMIH-NEVCXRMESA-N	n.a.	n.a.	14729086	180.06	-3.984	1.822	3.277	1.0	0.0	17.07	2.0	0.0	InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-13H,1H2/b4-3+,12-11+	WMHXPJKWUJIMIH-NEVCXRMESA-N	C=C/C=C/C#CC#CC#C/C=C/C=O
NPC135438	Labdanediol	(1R,2R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol	CHEMBL1172098	11130717	310.29	-4.942	4.186	4.838	2.0	2.0	40.46	5.0	2.0	InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15-,16-,17+,19-,20+/m0/s1	MCHQEVJMCLOQAZ-VBYALHQYSA-N	C[C@@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)CCO
NPC135446	CHEDQLDLYXAMNI-UHFFFAOYSA-N	n.a.	n.a.	66738878	270.09	-3.328	2.799	2.703	4.0	2.0	66.76	4.0	2.0	InChI=1S/C16H14O4/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,17,19H,1H3	CHEDQLDLYXAMNI-UHFFFAOYSA-N	COc1cc(C=CC(=O)c2ccc(cc2)O)ccc1O
NPC135457	POZILVSYXIGOPV-CASBDKCRSA-N	n.a.	n.a.	102339347	344.22	-2.796	0.794	0.592	6.0	5.0	118.22	14.0	0.0	InChI=1S/C18H32O6/c1-2-8-15(20)13-17(22)16(21)12-11-14(19)9-6-4-3-5-7-10-18(23)24/h2,8,11-12,14-17,19-22H,3-7,9-10,13H2,1H3,(H,23,24)/b8-2+,12-11+/t14-,15+,16-,17-/m0/s1	POZILVSYXIGOPV-CASBDKCRSA-N	C/C=C/[C@H](C[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O)O
NPC135464	4-[(E,3S,5S)-5-Ethoxy-3-Hydroxy-7-Phenylhept-6-Enyl]Phenol	4-[(E,3S,5S)-5-ethoxy-3-hydroxy-7-phenylhept-6-enyl]phenol	CHEMBL450439	10544128	326.19	-4.175	3.749	3.627	3.0	2.0	49.69	9.0	2.0	InChI=1S/C21H26O3/c1-2-24-21(15-11-17-6-4-3-5-7-17)16-20(23)14-10-18-8-12-19(22)13-9-18/h3-9,11-13,15,20-23H,2,10,14,16H2,1H3/b15-11+/t20-,21+/m0/s1	IADMDBFYOJAYAV-QZPPMBFNSA-N	CCO[C@H](/C=C/c1ccccc1)C[C@H](CCc1ccc(cc1)O)O
NPC135465	NRYJBXGLXWQQFV-XLWVJDPXSA-N	n.a.	n.a.	n.a.	280.16	-3.133	2.88	2.888	3.0	1.0	31.56	0.0	6.0	InChI=1S/C18H20N2O/c1-11-15-7-8-20(10-18(15)12(2)21-18)9-14-13-5-3-4-6-16(13)19-17(11)14/h3-6,12,15,19H,1,7-10H2,2H3/t12-,15-,18+/m0/s1	NRYJBXGLXWQQFV-XLWVJDPXSA-N	C=C1[C@@H]2CCN(Cc3c4ccccc4[nH]c13)C[C@]12[C@H](C)O1
NPC135467	(4Bs,8As,10R)-10-Methoxy-4B,8,8-Trimethyl-1-Propan-2-Yl-5,6,7,8A,9,10-Hexahydrophenanthren-2-Ol	(4bS,8aS,10R)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol	CHEMBL462748	21585571	316.24	-5.558	4.429	5.847	2.0	1.0	29.46	2.0	3.0	InChI=1S/C21H32O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5/h8-9,13,16-17,22H,7,10-12H2,1-6H3/t16-,17+,21-/m1/s1	KEZJULFFBNQVPA-LLGFUMIMSA-N	CO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1c(C(C)C)c(O)cc2)C
NPC135479	GLVKGYRREXOCIB-VHSXEESVSA-N	n.a.	n.a.	n.a.	152.16	-4.999	4.821	5.077	0.0	0.0	0.0	1.0	1.0	InChI=1S/C11H20/c1-9-5-7-10(8-6-9)11(2,3)4/h5,7,9-10H,6,8H2,1-4H3/t9-,10+/m0/s1	GLVKGYRREXOCIB-VHSXEESVSA-N	C[C@H]1C=C[C@H](CC1)C(C)(C)C
NPC135484	QMKCRYHPZVAORM-NXPWRIFJSA-N	n.a.	n.a.	n.a.	332.2	-4.479	3.021	3.308	4.0	1.0	59.06	0.0	3.0	InChI=1S/C20H28O4/c1-13-7-5-8-19(3,22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19-,20+/m1/s1	QMKCRYHPZVAORM-NXPWRIFJSA-N	C/C/1=C\CC[C@](C)(/C=C/C[C@@]2(C)[C@H](C[C@@H]3C(=C)C(=O)O[C@H]3C1)O2)O
NPC135488	Dipyrithione	1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium	CHEMBL549473	3109	252.0	-2.835	1.278	0.382	4.0	0.0	53.88	3.0	2.0	InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H	ZHDBTKPXEJDTTQ-UHFFFAOYSA-N	O=n1ccccc1SSc1ccccn1=O
NPC135489	NDFUYJPVVCJYNZ-NVVPZYRWSA-N	n.a.	n.a.	n.a.	442.18	-1.639	-0.55	-0.198	10.0	6.0	173.98	7.0	2.0	InChI=1S/C21H30O10/c1-11(6-15(24)25)4-5-21(29)12(2)7-13(23)8-20(21,3)10-30-19-18(28)17(27)16(26)14(9-22)31-19/h4-7,14,16-19,22,26-29H,8-10H2,1-3H3,(H,24,25)/p-1/b5-4+,11-6-/t14-,16-,17+,18-,19-,20-,21-/m1/s1	NDFUYJPVVCJYNZ-NVVPZYRWSA-N	C/C(=C/C(=O)[O-])/C=C/[C@]1(C(=CC(=O)C[C@]1(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C)O
NPC135494	WXXUTDJJIXJPLZ-DHGOMEPGSA-N	n.a.	n.a.	n.a.	330.18	-4.048	3.559	3.299	4.0	0.0	56.51	3.0	3.0	InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/b11-6-/t13-,14-,18+,20+/m0/s1	WXXUTDJJIXJPLZ-DHGOMEPGSA-N	C/C=C(/C)\C(=O)O[C@@H]1c2c(C)coc2C[C@H]2C(=O)CC[C@H](C)[C@@]12C
NPC135497	JUGIRXVYDNMGDT-ZWNOBZJWSA-N	n.a.	n.a.	n.a.	266.08	-2.843	1.187	1.622	6.0	2.0	93.06	2.0	2.0	InChI=1S/C13H14O6/c1-5-7(15)4-8(16)11-9(5)10(6(2)14)13(18-3)19-12(11)17/h4,10,13,15-16H,1-3H3/t10-,13-/m1/s1	JUGIRXVYDNMGDT-ZWNOBZJWSA-N	Cc1c(cc(c2c1[C@@H](C(=O)C)[C@H](OC)OC2=O)O)O
NPC135503	WBGVSMJTALQZER-OPQQBVKSSA-N	n.a.	n.a.	n.a.	234.16	-2.148	1.075	1.983	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3/t9-,10+,13+/m0/s1	WBGVSMJTALQZER-OPQQBVKSSA-N	C[C@H]1CCC(=CC2=C(C)C(=O)C[C@H]12)[C@H](C)CO
NPC135516	HKUUNAOHRKAJIY-UHFFFAOYSA-N	n.a.	n.a.	519249	170.2	-5.977	5.359	5.822	0.0	0.0	0.0	7.0	0.0	InChI=1S/C12H26/c1-5-8-10-11(4)12(7-3)9-6-2/h11-12H,5-10H2,1-4H3	HKUUNAOHRKAJIY-UHFFFAOYSA-N	CCCCC(C)C(CC)CCC
NPC135519	AWSCUBRGCVADLN-UHFFFAOYSA-N	n.a.	n.a.	n.a.	350.15	-3.661	3.799	4.511	4.0	3.0	69.92	6.0	3.0	InChI=1S/C22H22O4/c1-26-19-13-17(9-8-16-4-2-3-5-21(16)24)20(22(25)14-19)12-15-6-10-18(23)11-7-15/h2-7,10-11,13-14,23-25H,8-9,12H2,1H3	AWSCUBRGCVADLN-UHFFFAOYSA-N	COc1cc(CCc2ccccc2O)c(Cc2ccc(cc2)O)c(c1)O
NPC135523	VIPQOAYDNICQOQ-UHFFFAOYSA-N	n.a.	n.a.	53399220	327.18	-2.852	3.209	3.085	4.0	0.0	30.93	5.0	3.0	InChI=1S/C20H25NO3.C18H21NO.2H2O/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14;1-19-11-10-15-13-16(20-2)8-9-17(15)18(19)12-14-6-4-3-5-7-14;;/h5-8,12-13,18H,9-11H2,1-4H3;3-9,13,18H,10-12H2,1-2H3;2*1H2	VIPQOAYDNICQOQ-UHFFFAOYSA-N	CN1CCc2cc(c(cc2C1Cc1ccc(cc1)OC)OC)OC.CN1CCc2cc(ccc2C1Cc1ccccc1)OC.O.O
NPC135537	3-Hydroxy-4-Oxopyran-2,6-Dicarboxylic Acid	3-hydroxy-4-oxopyran-2,6-dicarboxylic acid	CHEMBL109516	10347	200.0	-1.548	0.379	0.805	7.0	3.0	125.04	2.0	1.0	InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)/p-2	ZEGRKMXCOCRTCS-UHFFFAOYSA-N	c1c(=O)c(c(C(=O)O)oc1C(=O)[O-])[O-]
NPC135538	5-[(6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl]-2-Methoxyphenol	5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol	CHEMBL1425007	92732	343.18	-2.323	3.076	2.357	5.0	1.0	51.16	5.0	3.0	InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3	MPYHGNAJOKCMAQ-UHFFFAOYSA-N	CN1CCc2cc(c(cc2C1Cc1ccc(c(c1)O)OC)OC)OC
NPC135539	Cis-4-Hydroxy-L-Proline	(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid	CHEMBL1233477	440015;6971054	131.06	-0.178	-0.993	-2.555	4.0	3.0	69.56	1.0	1.0	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1	PMMYEEVYMWASQN-IMJSIDKUSA-N	C1[C@@H](CN[C@@H]1C(=O)O)O
NPC13554	(20S)-Dammarane-24(25)-Ene-3Beta,20,21-Tetrol	(2S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-ene-1,2-diol	CHEMBL2313414	60201377	460.39	-4.877	5.033	6.147	3.0	3.0	60.69	5.0	4.0	InChI=1S/C30H52O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-25,31-33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1	ARYNZYKWUXIZOG-AYHBXSNGSA-N	OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(CCC=C(C)C)O
NPC135548	Macrocalyxin C	n.a.	CHEMBL463149	14563770	348.19	-2.724	0.309	0.155	5.0	3.0	94.83	1.0	4.0	InChI=1S/C20H28O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1	STHPHTFJMBGODJ-CQUQCLBPSA-N	O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C
NPC135549	IDEMWTMCJLNBDH-UHFFFAOYSA-N	n.a.	CHEMBL3343659	15520811	320.09	-7.254	3.2	4.654	5.0	0.0	40.8	0.0	6.0	InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2/q+1	IDEMWTMCJLNBDH-UHFFFAOYSA-N	C1Oc2c(O1)cc1c(c2)c2cc3cc4OCOc4cc3c[n+]2CC1
NPC135576	Lupulone E	6-hydroxy-2-(2-hydroxypropan-2-yl)-3a,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one	CHEMBL481841	11774378	416.26	-3.371	1.741	4.52	5.0	1.0	80.67	7.0	2.0	InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3	AVOJMEPPTDIWFH-UHFFFAOYSA-N	CC(=CCC1=C2OC(CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C(O)(C)C)C
NPC135585	OZXPZOHWSFDUDY-RYGANQNKSA-N	n.a.	n.a.	441640	205.07	-2.032	1.137	1.024	4.0	0.0	38.77	0.0	3.0	InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1	OZXPZOHWSFDUDY-RYGANQNKSA-N	C(=C1C=C(C(=O)O)N[C@H](C1)C(=O)O)C=[N+]1c2cc(c(cc2C[C@H]1C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O1)O)O)O)[O-]
NPC135594	GRHNKVUUWRVFMM-LFCMPWLRSA-N	n.a.	n.a.	5321020	458.19	-5.411	3.298	3.526	8.0	0.0	81.68	6.0	4.0	InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12?,13?,21-/m1/s1	GRHNKVUUWRVFMM-LFCMPWLRSA-N	CC1Cc2cc3c(c(c2-c2c(cc(c(c2OC)OC)OC)[C@@H](C1C)OC(=O)C)OC)OCO3
NPC135599	Myricitrin	5,7-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one	CHEMBL454576	40491193	464.1	-4.193	0.215	0.845	12.0	8.0	210.51	3.0	4.0	InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21+/m1/s1	DCYOADKBABEMIQ-FHAIKQJESA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O)O)O)O
NPC1356	OHOKZEXDBOSOBF-GNVVBUIOSA-N	n.a.	n.a.	n.a.	474.19	-4.771	3.02	2.743	9.0	0.0	98.75	7.0	4.0	InChI=1S/C25H30O9/c1-11-12(2)20(33-13(3)26)15-10-16(27)21(29-5)24(32-8)25(15)18-14(19(11)34-25)9-17(28-4)22(30-6)23(18)31-7/h9-12,19-20H,1-8H3/t11-,12+,19-,20-,25+/m1/s1	OHOKZEXDBOSOBF-GNVVBUIOSA-N	C[C@@H]1[C@H](C)[C@H](C2=CC(=O)C(=C([C@]32c2c(cc(c(c2OC)OC)OC)[C@@H]1O3)OC)OC)OC(=O)C
NPC135601	Evodiamine	n.a.	CHEMBL486598	6971167	303.14	-5.755	3.228	3.577	4.0	1.0	39.34	0.0	5.0	InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m1/s1	TXDUTHBFYKGSAH-GOSISDBHSA-N	O=C1c2ccccc2N([C@@H]2N1CCc1c2[nH]c2c1cccc2)C
NPC135602	SBHXYTNGIZCORC-CYBMUJFWSA-M	n.a.	n.a.	n.a.	288.06	-3.654	2.102	2.083	6.0	4.0	107.22	1.0	3.0	InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/p-1/t13-/m1/s1	SBHXYTNGIZCORC-CYBMUJFWSA-M	c1cc(c(cc1[C@H]1CC(=O)c2c(cc(cc2O1)[O-])O)O)O
NPC135606	ZUVGPNXZXSQDBI-PFFSRIRZSA-N	n.a.	n.a.	n.a.	444.21	-4.045	2.144	2.846	7.0	1.0	103.04	4.0	5.0	InChI=1S/C17H20O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,12-15,20H,2,7H2,1,3-4H3/t12-,13+,14-,15-,17-/m0/s1	ZUVGPNXZXSQDBI-PFFSRIRZSA-N	CC1=C2C=C[C@@](C)([C@@H]2[C@@H]2[C@H](C(=C)C(=O)O2)[C@H](C1)OC(=O)C)O
NPC135618	LGBAIPUTDBEARD-VQTJNVASSA-N	n.a.	n.a.	n.a.	386.14	-3.522	2.794	3.575	7.0	4.0	116.45	4.0	3.0	InChI=1S/C21H22O7/c1-10(2)4-6-12-14(23)9-15(24)17-18(25)19(26)20(28-21(12)17)11-5-7-13(22)16(8-11)27-3/h4-5,7-9,19-20,22-24,26H,6H2,1-3H3/t19-,20+/m0/s1	LGBAIPUTDBEARD-VQTJNVASSA-N	CC(=CCc1c(cc(c2C(=O)[C@@H]([C@@H](c3ccc(c(c3)OC)O)Oc12)O)O)O)C
NPC135639	FQEQMASDZFXSJI-YNEHKIRRSA-N	n.a.	CHEMBL2373362	442938	244.16	-1.205	1.585	1.459	3.0	0.0	25.24	0.0	4.0	InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1	FQEQMASDZFXSJI-YNEHKIRRSA-N	C1CCN2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@H]2C1
NPC135640	FUDNBFMOXDUIIE-JTQLQIEISA-N	n.a.	n.a.	10997105	138.14	-4.568	4.362	4.85	0.0	0.0	0.0	4.0	0.0	InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m0/s1	FUDNBFMOXDUIIE-JTQLQIEISA-N	C=C[C@H](C)CCC=C(C)C
NPC135642	WBHHMMIMDMUBKC-XFXZXTDPSA-M	n.a.	n.a.	46173162	298.25	-3.781	2.602	4.443	3.0	2.0	57.53	15.0	0.0	InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-	WBHHMMIMDMUBKC-XFXZXTDPSA-M	CCCCCCC(C/C=C\CCCCCCCC(=O)[O-])O
NPC135648	Hinesol	2-[(3R,5S,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol	CHEMBL505813	10878761	222.2	-2.658	3.573	4.259	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1	ICWHTQRTTHCUHW-GZBFAFLISA-N	C[C@H]1CCC=C([C@@]21CC[C@H](C2)C(O)(C)C)C
NPC13565	GMBQZIIUCVWOCD-NRBCCYJRSA-N	n.a.	n.a.	3035446	416.33	-5.668	4.825	6.068	3.0	1.0	38.69	0.0	6.0	InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	GMBQZIIUCVWOCD-NRBCCYJRSA-N	CC1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CCC6CC(CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)OC1
NPC135650	Alpha-Santaldiol	2-[3-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)propylidene]propane-1,3-diol	CHEMBL459111	44583958	236.18	-3.374	2.931	2.405	2.0	2.0	40.46	5.0	4.0	InChI=1S/C15H24O2/c1-14(5-3-4-10(8-16)9-17)11-6-12-13(7-11)15(12,14)2/h4,11-13,16-17H,3,5-9H2,1-2H3	BPKXTDIRERUUAY-UHFFFAOYSA-N	CC1(CCC=C(CO)CO)C2CC3C(C2)C13C
NPC135655	MSKVJEAKVWAQTA-UPHZGLEOSA-N	n.a.	n.a.	n.a.	678.16	-2.786	1.655	3.138	15.0	8.0	257.81	13.0	4.0	InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/t27-,28-,32-,34+/m1/s1	MSKVJEAKVWAQTA-UPHZGLEOSA-N	c1cc(c(cc1C=CC(=O)O[C@@H]1C[C@](C[C@H]([C@@H]1O)OC(=O)C=Cc1ccc(c(c1)O)O)(C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)O)O
NPC135661	KUIMTOYMMVZRDV-UHFFFAOYSA-N	n.a.	n.a.	n.a.	328.09	-3.859	2.482	3.831	6.0	3.0	100.13	0.0	4.0	InChI=1S/C18H16O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-4,7,19-20,22H,5-6H2,1-2H3	KUIMTOYMMVZRDV-UHFFFAOYSA-N	CC1(C)CCc2c(cc3c(c2O)c(=O)c2ccc(c(c2o3)O)O)O1
NPC135683	WNQJURZKPAAZPV-CRWUUHLZSA-N	n.a.	n.a.	n.a.	888.4	-2.521	1.379	0.963	20.0	10.0	310.28	19.0	6.0	InChI=1S/C42H64O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-19,21-22,25-36,39-52H,4-14H2,1-3H3/t17-,18+,19-,21-,22-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,39+,40+,41+,42+/m1/s1	WNQJURZKPAAZPV-CRWUUHLZSA-N	C[C@H](CCC[C@H](C)COC(=O)C1=CO[C@H]([C@@H]2C(=C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CCOC(=O)C1=CO[C@H]([C@@H]2[C@H](C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC135685	Diincarvilone A	(4S,4aR,5S,8R)-8-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-5-hydroxy-5,8-bis(hydroxymethyl)-4,4a-dimethyl-2,3,4,6,7,10-hexahydroanthracen-9-one	CHEMBL2062966	60155322	480.29	-3.856	1.813	3.519	5.0	3.0	94.83	3.0	5.0	InChI=1S/C30H40O5/c1-18-7-5-9-21-24(33)13-20(14-27(18,21)3)29(16-31)11-12-30(35,17-32)23-15-28(4)19(2)8-6-10-22(28)26(34)25(23)29/h9-10,13,18-19,31-32,35H,5-8,11-12,14-17H2,1-4H3/t18-,19-,27+,28+,29+,30+/m0/s1	ZXTFCVATBJFEBU-XXAMNUPESA-N	C[C@H]1CCC=C2C(=O)C=C(C[C@]12C)[C@@]1(CC[C@@](CO)(C2=C1C(=O)C1=CCC[C@H](C)[C@@]1(C)C2)O)CO
NPC135692	KVDRBIDXUWTEJH-NYCRRLSRSA-N	n.a.	n.a.	n.a.	458.3	-4.543	3.785	3.771	5.0	3.0	86.99	11.0	3.0	InChI=1S/C28H42O5/c1-20(13-15-29)12-14-27(2)23(19-33-26(32)16-21-8-5-4-6-9-21)17-25(31)28(3)22(18-30)10-7-11-24(27)28/h4-6,8-10,20,23-25,29-31H,7,11-19H2,1-3H3/t20-,23-,24+,25-,27-,28-/m0/s1	KVDRBIDXUWTEJH-NYCRRLSRSA-N	C[C@@H](CC[C@@]1(C)[C@@H](C[C@@H]([C@@]2(C)C(=CCC[C@H]12)CO)O)COC(=O)Cc1ccccc1)CCO
NPC135694	KGVQMZGXHDHMNS-VXSNNXCASA-N	n.a.	n.a.	101781230	816.21	-3.562	0.582	1.924	20.0	10.0	314.19	12.0	6.0	InChI=1S/C38H40O20/c1-14-27(44)31(48)33(50)37(54-14)53-13-24-29(46)32(49)36(57-25(43)7-4-15-8-22(51-2)28(45)23(9-15)52-3)38(56-24)58-35-30(47)26-20(42)11-17(39)12-21(26)55-34(35)16-5-6-18(40)19(41)10-16/h4-12,14,24,27,29,31-33,36-42,44-46,48-50H,13H2,1-3H3/b7-4+/t14-,24+,27-,29+,31+,32-,33+,36+,37+,38-/m0/s1	KGVQMZGXHDHMNS-VXSNNXCASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)OC(=O)/C=C/c2cc(c(c(c2)OC)O)OC)O)O)O1)O)O)O
NPC135697	YSEKNCXYRGKTBJ-SCSAIBSYSA-N	n.a.	n.a.	11062697	162.05	0.229	-0.709	-0.619	5.0	1.0	72.83	5.0	0.0	InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m1/s1	YSEKNCXYRGKTBJ-SCSAIBSYSA-N	COC(=O)C[C@H](C(=O)OC)O
NPC135705	YHDYMCMUHNAXIK-QLPIJONESA-N	n.a.	n.a.	101746681	552.18	-2.845	0.158	0.761	13.0	7.0	204.83	8.0	4.0	InChI=1S/C26H32O13/c1-11-18(29)21(32)23(34)25(36-11)39-24-22(33)20(31)16(10-27)38-26(24)37-13-8-14(28)17(15(9-13)35-2)19(30)12-6-4-3-5-7-12/h3-9,11,16,18,20-29,31-34H,10H2,1-2H3/t11-,16+,18-,20+,21+,22-,23+,24+,25-,26+/m0/s1	YHDYMCMUHNAXIK-QLPIJONESA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c(c(c1)OC)C(=O)c1ccccc1)O)O)O)O)O)O
NPC135713	OEJGVNMSFPGDPP-VLBNVIFKSA-N	n.a.	n.a.	n.a.	413.33	-4.738	4.753	4.764	3.0	2.0	43.7	0.0	6.0	InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3/p+1/t15-,16-,17+,19-,20-,21+,23-,24-,25+,26-,27-/m1/s1	OEJGVNMSFPGDPP-VLBNVIFKSA-N	C[C@@H]1CC[C@H]2[C@H](C)C3=C(C[NH+]2C1)[C@@H]1C[C@@H]2[C@@H](C[C@H]([C@H]4C[C@H](CC[C@]24C)O)O)[C@@H]1CC3
NPC135718	ITRHZWKEZJYJQO-UHFFFAOYSA-N	n.a.	n.a.	579791	220.18	-3.641	3.358	3.698	1.0	1.0	20.23	2.0	2.0	InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13,16H,2,4-10H2,1,3H3	ITRHZWKEZJYJQO-UHFFFAOYSA-N	CC1=C2CC(CCC2(C)CCC1)C(=C)CO
NPC135730	Mansonone E	n.a.	CHEMBL362672	94303	242.09	-3.401	2.8	3.897	3.0	2.0	49.69	0.0	3.0	InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3	SYWTYRLIJCHSLJ-UHFFFAOYSA-N	Cc1ccc2C(C)COC3=C(C)C(=O)C(=O)c1c23
NPC135731	KWNYTPSKDBPUHA-KBCVDXQTSA-N	n.a.	n.a.	n.a.	334.25	-4.163	3.127	3.303	3.0	3.0	60.69	1.0	4.0	InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)28(30)16-13-25-23-10-9-21-17-22(29)11-14-26(21,5)24(23)12-15-27(25,28)6/h9-10,17-20,23-25,30H,7-8,11-16H2,1-6H3/t19-,20-,23-,24+,25+,26+,27+,28-/m1/s1	KWNYTPSKDBPUHA-KBCVDXQTSA-N	CC(C)[C@H](C)CC[C@@H](C)[C@@]1(CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC135733	LBPZKMZBSNQRII-ROXUQMDOSA-N	n.a.	n.a.	6325912	578.31	-3.834	2.646	3.066	10.0	5.0	159.05	5.0	6.0	InChI=1S/C31H46O10/c1-15-25(34)26(35)27(36)28(39-15)41-19-7-9-29(3)18(12-19)5-6-21-20(29)8-10-30(4)24(17-11-23(33)38-14-17)22(40-16(2)32)13-31(21,30)37/h11,15,18-22,24-28,34-37H,5-10,12-14H2,1-4H3/t15-,18+,19-,20?,21?,22?,24?,25-,26+,27+,28-,29-,30+,31-/m0/s1	LBPZKMZBSNQRII-ROXUQMDOSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(C[C@]32O)OC(=O)C)C1)O)O)O
NPC135739	KTQOYYBFIJKYGT-UHFFFAOYSA-N	n.a.	n.a.	101109468	923.47	-3.933	2.132	1.994	16.0	7.0	240.0	23.0	4.0	InChI=1S/C19H18O7/c1-7-6-11(24-5)8(2)15-12(7)19(23)26-17-10(4)14(20)13(18(21)22)9(3)16(17)25-15/h6,20H,1-5H3,(H,21,22)	KTQOYYBFIJKYGT-UHFFFAOYSA-N	Cc1cc(c(C)c2c1C(=O)Oc1c(C)c(c(c(C)c1O2)C(=O)O)O)OC
NPC135743	SSDIPYMSXRNGMZ-UHFFFAOYSA-N	n.a.	n.a.	10361658	368.13	-3.107	2.907	4.707	6.0	3.0	100.13	4.0	3.0	InChI=1S/C21H20O6/c1-11(2)4-6-13-16(23)9-17(24)19(21(13)26-3)15-10-27-18-8-12(22)5-7-14(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3	SSDIPYMSXRNGMZ-UHFFFAOYSA-N	CC(=CCc1c(cc(c(c2coc3cc(ccc3c2=O)O)c1OC)O)O)C
NPC13575	Dihydroxanthohumol	1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one	CHEMBL510279	10450920	356.16	-3.792	3.49	4.571	5.0	3.0	86.99	7.0	2.0	InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3	SVTCZHIDEDUTBH-UHFFFAOYSA-N	COc1cc(O)c(c(c1C(=O)CCc1ccc(cc1)O)O)CC=C(C)C
NPC135764	GCXPWGOMZLYWLE-PGSPPWFOSA-N	n.a.	n.a.	101358353	884.51	-3.981	2.962	3.226	16.0	9.0	254.52	12.0	7.0	InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-40-36(55)34(53)32(51)24(3)59-40)37(28(50)20-58-41)61-39-35(54)33(52)27(49)19-57-39/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3/t24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44+,45+,46+/m0/s1	GCXPWGOMZLYWLE-PGSPPWFOSA-N	CC(=CCC[C@@](CO)([C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC135772	Launobine	n.a.	CHEMBL516862	177134	311.12	-1.707	2.346	1.976	5.0	2.0	59.95	1.0	5.0	InChI=1S/C18H17NO4/c1-21-12-3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17(12)20/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m0/s1	JIFBCUOVFPCZEW-NSHDSACASA-N	COc1ccc2c(c1O)c1c3[C@H](C2)NCCc3cc2c1OCO2
NPC135776	10Alpha-Hydroxy-3-Oxo-1,7Alphah,6Betah-Guaia-4,11-Dien-6,12-Olide	(3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione	CHEMBL463602	11076242	262.12	-2.272	0.801	0.983	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,13,18H,1,4-6H2,2-3H3/t9-,10+,13-,15+/m0/s1	FAESSFVRXUTLPW-FMRSBHEDSA-N	CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]([C@@H]2CC1=O)(C)O
NPC135777	Austrobailignan-7	5-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol	CHEMBL558516	45273558	342.15	-5.26	3.868	4.38	5.0	1.0	57.15	3.0	4.0	InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-17-18(9-14)24-10-23-17)25-19(11)13-4-6-16(22-3)15(21)8-13/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1	NCDUCYPQLGABJF-UAFHBQARSA-N	COc1ccc(cc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc2c(c1)OCO2
NPC135796	XXEZBUQSFPDVPL-KVNBTJPBSA-N	n.a.	n.a.	n.a.	278.15	-2.038	0.211	1.937	4.0	1.0	63.6	1.0	3.0	InChI=1S/C16H22O4/c1-8(2)9-4-5-16(3)11(9)6-10-14(19)12(17)7-13(18)15(10)20-16/h9,11-13,17-18H,1,4-7H2,2-3H3/t9-,11+,12-,13-,16-/m0/s1	XXEZBUQSFPDVPL-KVNBTJPBSA-N	C=C(C)[C@@H]1CC[C@@]2(C)[C@@H]1CC1=C([C@H](C[C@@H](C1=O)O)O)O2
NPC13580	ZABBFAHZPHMIJC-UHFFFAOYSA-N	n.a.	n.a.	540118	474.24	-2.26	5.117	8.297	5.0	2.0	75.99	5.0	4.0	InChI=1S/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3	ZABBFAHZPHMIJC-UHFFFAOYSA-N	CC(=O)C(Br)Br
NPC135801	Maclurin	(3,4-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone	CHEMBL506731	68213	262.05	-3.111	1.7	1.875	6.0	5.0	118.22	2.0	2.0	InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H	XNWPXDGRBWJIES-UHFFFAOYSA-N	Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O
NPC135808	BDBRZURCDWHOCK-FHOOGIDHSA-N	n.a.	n.a.	10264902	266.15	-3.618	2.053	2.266	4.0	0.0	52.6	1.0	4.0	InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13-,14+,15+/m1/s1	BDBRZURCDWHOCK-FHOOGIDHSA-N	CC(C)[C@@]12CC[C@@](C)(C3=C([C@H](C)CC3=O)[C@H]1O)OO2
NPC135815	NZLOZMNHKAHIRJ-BHVANESWSA-N	n.a.	n.a.	n.a.	536.55	-7.345	5.5	12.924	2.0	1.0	37.3	33.0	0.0	InChI=1S/C36H72O2/c1-3-5-32-36(38)34-30-28-26-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27-29-33-35(37)31-4-2/h36,38H,3-34H2,1-2H3/t36-/m0/s1	NZLOZMNHKAHIRJ-BHVANESWSA-N	CCCC[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC)O
NPC135822	OYLVRNLKRWKWJA-ZOWXZIJZSA-N	n.a.	n.a.	11736506	236.18	-3.015	3.384	3.468	2.0	1.0	29.46	3.0	2.0	InChI=1S/C15H24O2/c1-10(2)12-5-6-13(9-17-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m0/s1	OYLVRNLKRWKWJA-ZOWXZIJZSA-N	C=C(C)[C@@H]1CCC(=C2CC[C@H](C)[C@@H]2C1)COO
NPC135836	GFJIQNADMLPFOW-GUTXKFCHSA-N	n.a.	n.a.	11064030	222.2	-3.336	3.872	4.022	1.0	1.0	20.23	3.0	1.0	InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m0/s1	GFJIQNADMLPFOW-GUTXKFCHSA-N	C=C[C@@]1(C)CC[C@@H](C[C@@H]1C(=C)C)C(C)(C)O
NPC135846	Kaempferol-3-O-Sophoroside	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL2032411	5282155	610.15	-3.307	-0.362	-0.554	16.0	10.0	269.43	7.0	5.0	InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1	LKZDFKLGDGSGEO-UJECXLDQSA-N	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC135849	Dianversicoside D	(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid	CHEMBL559335	42640125	1278.59	-2.546	0.171	-0.416	29.0	16.0	475.03	20.0	9.0	InChI=1S/C60H94O29/c1-54(2)14-16-60(17-15-57(5)25(26(60)18-54)8-9-31-56(4)12-11-33(63)59(7,52(77)78)32(56)10-13-58(31,57)6)53(79)89-50-45(76)46(87-48-43(74)40(71)36(67)27(21-61)83-48)39(70)30(85-50)24-82-51-47(88-49-44(75)41(72)37(68)28(22-62)84-49)42(73)38(69)29(86-51)23-81-35(66)20-55(3,80)19-34(64)65/h8,26-33,36-51,61-63,67-76,80H,9-24H2,1-7H3,(H,64,65)(H,77,78)/t26-,27+,28+,29+,30+,31+,32+,33-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60-/m0/s1	NMZXWJLQTSMVIG-YDKKYBOASA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O[C@H]([C@@H]2O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)C(=O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC135855	FPHXCVVBXYRODS-GJIINYIWSA-N	n.a.	n.a.	n.a.	608.1	-2.594	-0.395	-0.186	17.0	10.0	294.34	7.0	5.0	InChI=1S/C26H24O17/c27-5-12-18(34)22(20(36)26(40-12)43-23(37)6-1-2-9(28)16(32)15(6)31)42-25(39)8-4-11(30)21-14(8)13-7(24(38)41-21)3-10(29)17(33)19(13)35/h1-3,8,12,14,18,20-22,26-29,31-36H,4-5H2/t8-,12+,14-,18-,20-,21-,22-,26+/m1/s1	FPHXCVVBXYRODS-GJIINYIWSA-N	c1cc(c(c(c1C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](CO)O1)O)OC(=O)[C@@H]1CC(=O)[C@@H]2[C@H]1c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)O
NPC135856	WNZBIKRVDTUMHY-XZORSWNASA-N	n.a.	n.a.	5315303	831.26	-3.759	1.543	1.311	20.0	3.0	280.05	12.0	6.0	InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)53-15-35(6)25-27(57-32(46)22-10-12-51-14-22)31(56-21(5)44)38(16-52-18(2)41)30(55-20(4)43)26(45)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)54-19(3)42/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25?,26?,27?,28?,29?,30?,31?,35?,36?,37-,38?,39?/m0/s1	WNZBIKRVDTUMHY-XZORSWNASA-N	CC1c2ccncc2C(=O)OCC2(C)C3C(C(C4(COC(=O)C)C(C(C([C@@](C)(C4(C3OC(=O)C)O2)O)OC(=O)C1(C)O)O)OC(=O)C)OC(=O)C)OC(=O)c1ccoc1
NPC135857	LMKJIPNIZNZWPP-QGWPOZGCSA-N	n.a.	n.a.	n.a.	784.5	-3.367	3.041	3.545	13.0	9.0	218.99	9.0	6.0	InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-33(50)31(48)34(25(19-43)53-37)54-36-32(49)30(47)29(46)21(3)52-36)22-12-15-41(8)28(22)23(44)17-27-39(6)18-24(45)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,39-,40+,41+,42-/m0/s1	LMKJIPNIZNZWPP-QGWPOZGCSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)C
NPC135875	UJSFZPXZSSCWGS-RBVUEPIFSA-N	n.a.	n.a.	102333427	636.21	-2.709	0.295	1.124	15.0	7.0	223.29	9.0	5.0	InChI=1S/C30H36O15/c1-13-23(36)24(37)25(38)29(41-13)45-27-26(44-22(35)8-4-14-3-6-17(33)19(9-14)39-2)20(11-31)43-30-28(27)42-21(12-40-30)15-5-7-16(32)18(34)10-15/h3-10,13,20-21,23-34,36-38H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27-,28+,29-,30+/m0/s1	UJSFZPXZSSCWGS-RBVUEPIFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](CO)O[C@@H]2[C@@H]1OC(CO2)c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)O
NPC135883	CBXSTKMOUSHXNO-OTVKKQIVSA-N	n.a.	n.a.	56839854	458.23	-4.11	2.96	4.111	7.0	1.0	91.29	6.0	4.0	InChI=1S/C26H34O7/c1-13(2)21-17(27)11-26(5)18(25(21,4)9-8-19(28)30-6)10-15-22(33-26)14(3)16-12-32-24(29)20(16)23(15)31-7/h17-18,21,27H,1,8-12H2,2-7H3/t17-,18-,21-,25-,26+/m1/s1	CBXSTKMOUSHXNO-OTVKKQIVSA-N	C=C(C)[C@@H]1[C@@H](C[C@@]2(C)[C@H](Cc3c(c(C)c4COC(=O)c4c3OC)O2)[C@@]1(C)CCC(=O)OC)O
NPC135887	Clausenawalline D	2,7-dimethoxy-9H-carbazol-3-ol	CHEMBL2036996	57409125	243.09	-3.911	3.224	3.028	4.0	2.0	54.48	2.0	3.0	InChI=1S/C14H13NO3/c1-17-8-3-4-9-10-6-13(16)14(18-2)7-12(10)15-11(9)5-8/h3-7,15-16H,1-2H3	KGJAJEPCUUXSFQ-UHFFFAOYSA-N	COc1ccc2c(c1)[nH]c1c2cc(c(c1)OC)O
NPC135891	JJJGFQQALVPPLB-DHZHZOJOSA-N	n.a.	n.a.	6449943	736.29	-2.957	1.412	0.026	16.0	6.0	232.66	10.0	7.0	InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+	JJJGFQQALVPPLB-DHZHZOJOSA-N	CC1COC2(CC1OC(=O)/C=C/c1ccccc1)C1(CO1)C1CCC(CC1O2)C(=O)OC1C(C(C(C(CO)O1)O)O)OC1C(C(C(C(C)O1)O)O)O
NPC135897	STUSSGHYJCFKMG-QKOOCKEXSA-N	n.a.	n.a.	n.a.	1224.58	-2.468	-0.415	-0.282	28.0	16.0	442.28	18.0	10.0	InChI=1S/C57H92O28/c1-6-27(63)29-15-24(2)57(85-29)14-13-53(4)26-7-8-33-52(3,25(26)9-12-54(53,57)5)11-10-34(55(33,20-60)21-61)81-47-41(71)40(70)37(67)32(80-47)19-76-49-44(35(65)28(64)18-75-49)83-50-45(84-51-46(73)56(74,22-62)23-77-51)43(38(68)31(17-59)79-50)82-48-42(72)39(69)36(66)30(16-58)78-48/h24,28-51,58-62,64-74H,6-23H2,1-5H3/t24-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48+,49-,50-,51+,52+,53-,54+,56-,57+/m0/s1	STUSSGHYJCFKMG-QKOOCKEXSA-N	CCC(=O)[C@H]1C[C@H](C)[C@@]2(CC[C@@]3(C)C4=C(CC[C@@]23C)[C@@]2(C)CC[C@H](C(CO)(CO)[C@@H]2CC4)O[C@H]2[C@H]([C@H]([C@@H]([C@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](CO)O3)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O[C@@H]3[C@H]([C@](CO)(CO3)O)O)O2)O)O)O)O1
NPC1359	OZPXMHGGCYJQAI-RHQNKWASSA-N	n.a.	n.a.	n.a.	718.36	-4.022	1.978	2.414	13.0	5.0	205.72	13.0	7.0	InChI=1S/C38H54O13/c1-35-13-10-21(33(45)47-16-6-4-3-5-7-29(41)50-34-32(44)31(43)30(42)26(19-39)49-34)18-37(35,46)15-12-24-23(35)11-14-36(2)25(17-27-38(24,36)51-27)22-8-9-28(40)48-20-22/h8-9,20-21,23-27,30-32,34,39,42-44,46H,3-7,10-19H2,1-2H3/t21-,23+,24-,25-,26-,27-,30-,31+,32-,34+,35-,36-,37+,38-/m1/s1	OZPXMHGGCYJQAI-RHQNKWASSA-N	C[C@@]12CC[C@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](C[C@@H]3[C@]21O3)c1ccc(=O)oc1)O)C(=O)OCCCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC135909	ZFOBEJMRESDBPQ-XHWFXLNJSA-N	n.a.	n.a.	5315548	270.16	-3.236	2.503	1.963	2.0	1.0	37.3	8.0	0.0	InChI=1S/C18H22O2/c1-2-15-18(20)16-13-11-9-7-5-3-4-6-8-10-12-14-17-19/h5,7,9,11-12,14,19H,2,10,13,15-17H2,1H3/b7-5+,11-9+,14-12-	ZFOBEJMRESDBPQ-XHWFXLNJSA-N	CCCC(=O)CC/C=C/C=C/C#CC#CC/C=C\CO
NPC135920	XKPSFUWXVLJUDU-GSVOUGTGSA-N	n.a.	n.a.	n.a.	325.73	-2.672	1.034	2.488	1.0	0.0	17.07	2.0	0.0	InChI=1S/C3H2Br3ClO/c4-2(5)1(8)3(6)7/h2-3H/t3-/m1/s1	XKPSFUWXVLJUDU-GSVOUGTGSA-N	C(=O)(C(Br)Br)[C@H](Br)Cl
NPC135923	HOTCZQVDDDFXOM-ANVOCNAHSA-N	n.a.	n.a.	n.a.	560.31	-5.337	5.297	6.747	6.0	1.0	97.74	9.0	4.0	InChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,38H,3,15-18H2,1-2,4-8H3,(H,36,37)/p-2/t21-,22+,24+,25-,26-,35+/m0/s1	HOTCZQVDDDFXOM-ANVOCNAHSA-N	CC(=CC[C@@]1(C[C@H]2C[C@@H](C(=C)C)C2(C)C)C(=O)C(=C2C(=C([C@@H](C)[C@@H](C)O2)[O-])C1=O)[C@@H](CC(=O)[O-])c1ccccc1)C
NPC135924	Isopropylbenzene	cumene	CHEMBL1398949	7406	120.09	-3.218	3.417	3.465	0.0	0.0	0.0	1.0	1.0	InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3	RWGFKTVRMDUZSP-UHFFFAOYSA-N	CC(c1ccccc1)C
NPC135942	FRNIMDDQCZHAFA-SCFTVSGOSA-N	n.a.	n.a.	71573444	248.14	-3.472	1.172	1.755	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1	FRNIMDDQCZHAFA-SCFTVSGOSA-N	C[C@H]1CC[C@H]([C@]2(C)C[C@@H]3[C@H](C=C12)C(=C)C(=O)O3)O
NPC135954	LQUHZVLTTWMBTO-UPHRSURJSA-N	n.a.	n.a.	5312773	298.25	-3.324	2.363	4.379	3.0	2.0	57.53	16.0	0.0	InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1-	LQUHZVLTTWMBTO-UPHRSURJSA-N	C(=C\CCCCCCCC(=O)O)\CCCCCCCCO
NPC135961	(1'r,2'r)-4-O-Methylguaiacyl Glycerol	(1R,2R)-1-(3,4-dimethoxyphenyl)propane-1,2,3-triol	CHEMBL2011543	11042473	228.1	-0.439	-0.319	-0.333	5.0	3.0	79.15	5.0	1.0	InChI=1S/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3/t8-,11-/m1/s1	NHELEQGRSPWRNT-LDYMZIIASA-N	OC[C@H]([C@@H](c1ccc(c(c1)OC)OC)O)O
NPC135962	KZGZUWRLLUWUNP-MQMWEIQBSA-N	n.a.	n.a.	16216646	764.43	-4.006	3.095	2.871	13.0	8.0	215.83	6.0	7.0	InChI=1S/C41H64O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,22-34,42-48,50H,1,9-19H2,2-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41+/m1/s1	KZGZUWRLLUWUNP-MQMWEIQBSA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)[C@@H]2[C@]1(C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC135974	DRUQKRWRXOUEGS-ZKVOIBSNSA-N	n.a.	n.a.	11807061	250.08	-2.885	1.353	0.891	5.0	1.0	57.15	1.0	4.0	InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13?/m0/s1	DRUQKRWRXOUEGS-ZKVOIBSNSA-N	c1cc2c(cc1[C@@H]1[C@H]3COC([C@H]3CO1)O)OCO2
NPC135987	FUDDLSHBRSNCBV-VKHMYHEASA-N	n.a.	n.a.	7269389	102.03	0.656	0.022	-0.366	3.0	1.0	46.53	0.0	1.0	InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2/t3-/m0/s1	FUDDLSHBRSNCBV-VKHMYHEASA-N	C1[C@@H](COC1=O)O
NPC135988	WICDLKOHDNRYPM-BTNZBONYSA-N	n.a.	n.a.	54608843	382.16	-3.012	0.993	0.919	8.0	2.0	114.82	5.0	4.0	InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,6-12(9)26-11(3)21)17(4)15(23)14(22)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12?,13?,14?,15-,16-,17-,18?,19-/m1/s1	WICDLKOHDNRYPM-BTNZBONYSA-N	CC1=CC2C(CC1OC(=O)C)(COC(=O)C)[C@@]1(C)[C@@H](C([C@H]([C@@]31CO3)O2)O)O
NPC135993	BXFOFFBJRFZBQZ-BLWIEUISSA-N	n.a.	n.a.	11969549	538.21	-2.202	0.137	-0.304	12.0	7.0	187.76	12.0	3.0	InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20?,21?,22+,23+,24+/m0/s1	BXFOFFBJRFZBQZ-BLWIEUISSA-N	CC(C)CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)OC1[C@@H](C([C@@]2(C)[C@]21CO2)OC(=O)C)O
NPC136	UYAKMJUNAXPYTG-OUEHEYQUSA-N	n.a.	n.a.	n.a.	265.17	-2.891	1.364	2.21	4.0	1.0	67.22	4.0	1.0	InChI=1S/C15H23NO3/c1-6-9(3)11-10(8-16)13(17)15(4,7-2)14(18)12(11)19-5/h8-9H,6-7,16H2,1-5H3/b10-8-/t9-,15+/m1/s1	UYAKMJUNAXPYTG-OUEHEYQUSA-N	CC[C@@H](C)C1=C(C(=O)[C@@](C)(CC)C(=O)/C/1=C\N)OC
NPC136008	FAFYROQRWPIQPP-RHVYPIBJSA-N	n.a.	n.a.	11815499	960.58	-5.964	5.095	8.008	10.0	1.0	142.5	4.0	11.0	InChI=1S/C60H80O10/c1-33-44-36(53(6)21-25-56(9)41-31-51(4,47(64)67-13)17-15-49(41,2)19-23-55(56,8)40(53)30-37(44)61)28-39-45(33)70-60(66)43(63)29-34-35(59(60,12)69-39)27-38(62)46-54(34,7)22-26-57(10)42-32-52(5,48(65)68-14)18-16-50(42,3)20-24-58(46,57)11/h27-30,38,41-42,46,62,66H,15-26,31-32H2,1-14H3/t38-,41-,42-,46+,49-,50-,51-,52-,53+,54+,55-,56+,57+,58-,59+,60-/m1/s1	FAFYROQRWPIQPP-RHVYPIBJSA-N	Cc1c2c(cc3c1O[C@@]1(C(=O)C=C4C(=C[C@H]([C@H]5[C@@]4(C)CC[C@@]4(C)[C@@H]6C[C@@](C)(CC[C@]6(C)CC[C@]54C)C(=O)OC)O)[C@]1(C)O3)O)[C@]1(C)CC[C@@]3(C)[C@@H]4C[C@@](C)(CC[C@]4(C)CC[C@]3(C)C1=CC2=O)C(=O)OC
NPC136014	Choline	2-hydroxyethyl(trimethyl)azanium	CHEMBL920	305	104.11	0.081	-1.545	-2.296	2.0	1.0	20.23	2.0	0.0	InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1	OEYIOHPDSNJKLS-UHFFFAOYSA-N	OCC[N+](C)(C)C
NPC136019	YBGCHKJKBSHMQJ-ISWMAMRESA-N	n.a.	n.a.	101243281	988.52	-3.014	1.536	1.695	20.0	11.0	313.44	14.0	9.0	InChI=1S/C49H80O20/c1-21(18-63-41-37(60)34(57)31(54)25(15-50)64-41)23(53)14-24-22(2)40-45(5)12-13-48-20-47(48)11-10-30(44(3,4)28(47)8-9-29(48)46(45,6)19-49(40,62-7)69-24)67-43-39(36(59)33(56)27(17-52)66-43)68-42-38(61)35(58)32(55)26(16-51)65-42/h21-22,24-43,50-52,54-61H,8-20H2,1-7H3/t21?,22-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43+,45-,46+,47-,48+,49+/m1/s1	YBGCHKJKBSHMQJ-ISWMAMRESA-N	CC(CO[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)C[C@H]1[C@@H](C)[C@@H]2[C@@]3(C)CC[C@]45C[C@]65CC[C@@H](C(C)(C)[C@@H]6CC[C@H]4[C@]3(C)C[C@]2(OC)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC136029	XMRKUJJDDKYUHV-IVYGQPJVSA-N	n.a.	n.a.	20839485	204.19	-4.926	4.225	4.853	0.0	0.0	0.0	1.0	1.0	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9-/t15-/m0/s1	XMRKUJJDDKYUHV-IVYGQPJVSA-N	C=C(C)[C@H]1CC/C(=C/CC/C(=C\C1)/C)/C
NPC13603	Wilfortrine	n.a.	CHEMBL524713	44583780	873.27	-3.799	1.075	1.291	21.0	2.0	286.12	14.0	6.0	InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-35(49)26-12-10-16-53-26)61-36(50)37(6,51)14-13-25-24(11-9-15-42-25)34(48)55-17-38(27,7)62-41/h9-12,15-16,27-33,51-52H,13-14,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37?,38+,39+,40-,41+/m1/s1	BGZMJSHSQVGXTE-MIFXYLFUSA-N	CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccco3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O
NPC136030	YHYHTHCGKWIVMS-CUZKYEQNSA-N	n.a.	n.a.	n.a.	222.2	-4.558	4.104	4.37	1.0	1.0	20.23	0.0	4.0	InChI=1S/C15H26O/c1-10-5-7-14(4)13(2,3)11-6-8-15(14,16)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1	YHYHTHCGKWIVMS-CUZKYEQNSA-N	C[C@H]1CC[C@@]2(C)C(C)(C)[C@@H]3CC[C@]2([C@H]1C3)O
NPC136031	RNZKYQHTFUFVSS-QWQWKMKNSA-N	n.a.	n.a.	n.a.	136.13	-2.715	2.452	2.577	0.0	0.0	0.0	2.0	0.0	InChI=1S/C20H33N5O11/c1-9(23-17(31)10(2)26)16(30)25-13(20(35)36)6-7-14(27)24-12(18(32)22-8-15(28)29)5-3-4-11(21)19(33)34/h9-13,26H,3-8,21H2,1-2H3,(H,22,32)(H,23,31)(H,24,27)(H,25,30)(H,28,29)(H,33,34)(H,35,36)/t9-,10+,11+,12-,13-/m0/s1	RNZKYQHTFUFVSS-QWQWKMKNSA-N	C[C@@H](C(=N[C@@H](CCC(=N[C@@H](CCC[C@H](C(=O)O)N)C(=NCC(=O)O)O)O)C(=O)O)O)N=C([C@@H](C)O)O
NPC136033	Vibsanin V	(1S,4E,7S,8E,11S)-7-(3-hydroxy-4-methylpent-4-enyl)-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde	CHEMBL513707	11267134	318.22	-2.545	3.012	3.118	3.0	1.0	49.83	5.0	2.0	InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17?,18-,19+,20-/m0/s1	ACQYLNJYSCYZAF-JRBVDQLDSA-N	O=C/C/1=C/C[C@](C)(CCC(C(=C)C)O)/C=C/C[C@]2([C@H](CC1)O2)C
NPC136042	7-O-Beta-D-Glucopyranosyl-Quercetin-3-O-Beta-D-Glucopyranoside	2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one	CHEMBL591113	10121947	626.15	-3.533	-0.503	-0.8	17.0	11.0	289.66	7.0	5.0	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1	BNSCASRSSGJHQH-DEFKTLOSSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC136056	FPGXQODNUNHTTC-OTTZFBRQSA-N	n.a.	n.a.	5283648	426.39	-6.859	6.022	8.134	1.0	1.0	20.23	5.0	4.0	InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,26-,27+,28+,29-,30+/m1/s1	FPGXQODNUNHTTC-OTTZFBRQSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)C3=CC[C@]12C)O
NPC136060	FHMHZILQWWQUCO-ZHOVTUGESA-N	n.a.	n.a.	n.a.	466.31	-5.294	4.601	6.823	4.0	0.0	52.6	2.0	6.0	InChI=1S/C30H42O4/c1-18-7-8-21(33-25(18)32)19(2)20-11-13-28(6)23-10-9-22-26(3,4)34-24(31)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,12,14,19-23H,8-11,13,15-17H2,1-6H3/t19-,20+,21+,22-,23-,27+,28-,29+,30-/m0/s1	FHMHZILQWWQUCO-ZHOVTUGESA-N	CC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)OC(=O)C=C[C@]65C[C@@]46CC[C@]23C)OC1=O
NPC136064	FMUIDSFQRPFABV-YRHADEBDSA-O	n.a.	n.a.	102313792	529.13	-4.213	1.054	1.371	12.0	6.0	188.92	6.0	5.0	InChI=1S/C26H24O12/c1-10(28)15-8-13-20-17(35-15)6-12(29)7-18(20)36-24(11-3-4-14(30)16(5-11)34-2)25(13)38-26-23(33)22(32)21(31)19(9-27)37-26/h3-8,19,21-23,26-27,31-33H,9H2,1-2H3,(H-,29,30)/p+1/t19-,21-,22+,23-,26+/m1/s1	FMUIDSFQRPFABV-YRHADEBDSA-O	CC(=O)c1cc2c3c(cc(cc3OC(=C2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c2ccc(c(c2)OC)O)O)[o+]1
NPC136065	DERKWAJDBPHDET-ARJAWSKDSA-N	n.a.	n.a.	102304203	280.09	-2.778	1.041	1.246	6.0	0.0	78.9	6.0	1.0	InChI=1S/C21H24O4/c1-24-20-17-13-15(19(23)21(20)25-2)9-7-5-3-4-6-8-14-10-11-18(22)16(17)12-14/h3-4,10-13,22-23H,5-9H2,1-2H3/b4-3-	DERKWAJDBPHDET-ARJAWSKDSA-N	COc1c2-c3cc(CC/C=C\CCCc(c2)c(c1OC)O)ccc3O
NPC136071	FLPVEPQEIRRVKG-SXCMWBRFSA-N	n.a.	n.a.	71448940	946.51	-3.033	1.491	1.617	19.0	12.0	307.37	10.0	9.0	InChI=1S/C47H78O19/c1-41(2)26(64-40-35(28(52)21(51)18-60-40)65-39-34(58)32(56)30(54)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(66-45)42(3,4)59)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(57)31(55)29(53)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,43+,44-,45+,46-,47+/m0/s1	FLPVEPQEIRRVKG-SXCMWBRFSA-N	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC136072	NZWCXYFCEROKHB-GDNDEAEDSA-N	n.a.	n.a.	n.a.	390.28	-5.36	4.693	5.985	4.0	0.0	52.6	9.0	2.0	InChI=1S/C24H38O4/c1-17(12-15-28-22(26)16-21(25)27-6)8-10-19-18(2)9-11-20-23(3,4)13-7-14-24(19,20)5/h9,12,19-20H,7-8,10-11,13-16H2,1-6H3/b17-12+/t19-,20+,24-/m1/s1	NZWCXYFCEROKHB-GDNDEAEDSA-N	C/C(=C\COC(=O)CC(=O)OC)/CC[C@@H]1C(=CC[C@H]2C(C)(C)CCC[C@]12C)C
NPC136087	SPFBVQWRJFUDBB-FYBFSNJASA-N	n.a.	n.a.	441957	980.53	-4.751	3.726	4.411	18.0	6.0	247.82	11.0	9.0	InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1	SPFBVQWRJFUDBB-FYBFSNJASA-N	CC(=C[C@H]1C[C@@](C)([C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]43C[C@]2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)OC(=O)C)OC(=O)C)C
NPC136088	OPOXPMURKHPEQH-NSSYLOBGSA-N	n.a.	n.a.	5320739	1062.52	-2.405	-0.202	-0.678	23.0	13.0	355.29	11.0	10.0	InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-41(64)38(61)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-39(62)36(59)32(55)21(3)65-45)42(35(58)30(18-54)69-48)70-46-40(63)37(60)33(56)28(16-52)67-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20?,21?,23+,24?,25?,26?,27?,28-,29-,30-,31?,32+,33?,34?,35?,36?,37+,38+,39?,40?,41?,42+,43?,44?,45+,46+,47+,48-,49+,50+,51?/m1/s1	OPOXPMURKHPEQH-NSSYLOBGSA-N	C[C@@H]1CCC2(C(C)C3C(CC4C5CC=C6C[C@H](CC[C@]6(C)C5CC[C@]34C)O[C@H]3C([C@H](C([C@@H](CO)O3)O)O[C@H]3C([C@H](C([C@@H](CO)O3)O)O)O)O[C@H]3C(C([C@H](C(C)O3)O)O)O)O2)OC1O[C@H]1C([C@H](C([C@@H](CO)O1)O)O)O
NPC136091	KCWZGJVSDFYRIX-YFKPBYRVSA-N	n.a.	n.a.	39836	233.11	-0.894	-1.714	-1.169	9.0	5.0	145.87	8.0	0.0	InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1	KCWZGJVSDFYRIX-YFKPBYRVSA-N	COC(=O)[C@H](CCCNC(=N)NN(=O)=O)N
NPC136094	IFYFGFRTBXJCAP-XNLDPOGESA-O	n.a.	n.a.	n.a.	951.26	-1.689	-1.42	-2.525	27.0	18.0	451.53	13.0	7.0	InChI=1S/C39H50O27/c40-6-18-23(46)27(50)31(54)36(63-18)58-11-3-13(44)12-5-17(62-39-34(57)30(53)26(49)21(9-43)66-39)35(59-14(12)4-11)10-1-15(60-37-32(55)28(51)24(47)19(7-41)64-37)22(45)16(2-10)61-38-33(56)29(52)25(48)20(8-42)65-38/h1-5,18-21,23-34,36-43,46-57H,6-9H2,(H-,44,45)/p+1/t18-,19-,20-,21-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,36-,37-,38-,39-/m1/s1	IFYFGFRTBXJCAP-XNLDPOGESA-O	c1c(cc(c(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c1c(cc2-c(cc(=[O+][C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)cc2O)o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC136095	7-O-Acetylformononetin	[3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate	CHEMBL463063	908827	310.08	-4.296	2.706	3.248	5.0	0.0	65.74	4.0	3.0	InChI=1S/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3	GGGJVAAAUYBGSQ-UHFFFAOYSA-N	CC(=O)Oc1ccc2c(c1)occ(c1ccc(cc1)OC)c2=O
NPC136099	SGUOENJPMRQEMJ-MHHOZIMSSA-N	n.a.	n.a.	53494102	406.22	-1.622	-0.887	-0.287	9.0	7.0	160.07	5.0	2.0	InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1	SGUOENJPMRQEMJ-MHHOZIMSSA-N	C[C@H](/C=C/[C@@]1(C(C)(C)C[C@H](C[C@]1(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC136112	(2R)-1-(Propan-2-Ylamino)-3-(2-Prop-2-Enylphenoxy)Propan-2-Ol	(2R)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol	CHEMBL1395661	203685	249.17	-2.843	2.655	2.791	3.0	2.0	41.49	8.0	1.0	InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m1/s1	PAZJSJFMUHDSTF-CQSZACIVSA-N	C=CCc1ccccc1OC[C@@H](CNC(C)C)O
NPC136114	(2R,3S,5R,6R)-3-((1E,3E)-Hepta-1,3-Dienyl)-5,6-Dihydroxy-2-Hydroxymethyl-Cyclohexanone	(2R,3R,5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one	CHEMBL367001	6438427	254.15	-1.335	-0.522	-0.023	4.0	3.0	77.76	5.0	1.0	InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1	MPOXQBRZHHNMER-XZQMCIKJSA-N	CCC/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1CO)O)O
NPC136118	YVYUFXNUBVUJMU-RUOXRILLSA-N	n.a.	n.a.	n.a.	386.27	-3.297	2.896	2.675	6.0	4.0	99.38	3.0	3.0	InChI=1S/C21H38O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11-19,22-25H,6-10H2,1-5H3/t11-,12+,13+,14+,15-,16-,17-,18+,19-,21-/m0/s1	YVYUFXNUBVUJMU-RUOXRILLSA-N	C[C@H]1CC[C@@H]([C@@H](C)[C@@]21CC[C@H](C2)C(C)(C)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O)O
NPC136119	RDIMTXDFGHNINN-GVDBMIGSSA-N	n.a.	n.a.	10707741	278.19	-3.638	2.71	3.645	3.0	3.0	60.69	9.0	0.0	InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m0/s1	RDIMTXDFGHNINN-GVDBMIGSSA-N	CCCCCCC[C@H]([C@@H](CC#CC#C[C@H](C=C)O)O)O
NPC136129	WHRDRHNMTIXZNY-IGVYONMTSA-N	n.a.	n.a.	102004768	362.17	-4.181	1.536	1.575	6.0	3.0	96.22	0.0	8.0	InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15?,16?,18-,19-,20?/m0/s1	WHRDRHNMTIXZNY-IGVYONMTSA-N	C=C1[C@@H]2CC[C@H]3[C@]45[C@H](CCC(C)(C)[C@H]4[C@@H](C4([C@@]3(C1=O)C2OC5O4)O)O)O
NPC136133	DGXIUFDVYPIXCI-XRBCGWODSA-N	n.a.	n.a.	12302949	410.39	-7.52	6.535	9.086	0.0	0.0	0.0	0.0	5.0	InChI=1S/C30H50/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h10,20-21,23-25H,9,11-19H2,1-8H3/t20-,21+,23+,24-,25+,27-,28+,29-,30-/m1/s1	DGXIUFDVYPIXCI-XRBCGWODSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
NPC136146	NWIQAVQUXHUXEE-MXWVNINQSA-N	n.a.	n.a.	101841597	1074.58	-4.717	3.474	4.419	19.0	5.0	246.05	16.0	9.0	InChI=1S/C57H86O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-57(54,56)64/h11-17,30-33,36-43,45-52,59,61-64H,18-29H2,1-10H3/b17-16+/t30-,31-,32-,33-,36+,37+,38+,39-,40-,41-,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1	NWIQAVQUXHUXEE-MXWVNINQSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)/C=C/c2ccccc2)O)C1)OC)O
NPC136151	BCWBBALYWWRPII-IBYPIGCZSA-N	n.a.	n.a.	42607933	356.13	-4.011	2.745	3.267	6.0	4.0	107.22	4.0	3.0	InChI=1S/C20H20O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8,14,18,21-24H,1,7,9H2,2H3/t14?,18-/m0/s1	BCWBBALYWWRPII-IBYPIGCZSA-N	C=C(C)C(Cc1c(cc(c2C(=O)C[C@@H](c3ccc(cc3)O)Oc12)O)O)O
NPC136159	Canaline	(2S)-2-amino-4-aminooxybutanoic acid	CHEMBL1231652	441443;25246035	134.07	-0.107	-1.65	-3.574	5.0	5.0	98.57	4.0	0.0	InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1	FQPGMQABJNQLLF-VKHMYHEASA-N	C(CON)[C@@H](C(=O)O)N
NPC136165	NVSLBOBPSCMMSO-CFLISWOTSA-N	n.a.	n.a.	10843971	1204.62	-3.501	2.388	2.586	25.0	14.0	392.59	13.0	10.0	InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25+,27+,28-,29+,30+,31?,32+,33-,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1	NVSLBOBPSCMMSO-CFLISWOTSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O)O)O)O)O)O)O
NPC136167	YOQIGAVHLYFIAF-HVYUIJJMSA-N	n.a.	n.a.	n.a.	364.19	-3.731	2.726	2.452	6.0	2.0	93.06	3.0	3.0	InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6+/t12-,13+,14-,16+,19+,20-/m0/s1	YOQIGAVHLYFIAF-HVYUIJJMSA-N	C/C=C(\C)/C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(C[C@H]2CC[C@@H]([C@H](C)[C@@]12C)O)O
NPC136170	WQLVFSAGQJTQCK-SPCOCDIZSA-N	n.a.	n.a.	n.a.	414.31	-5.271	4.437	5.808	3.0	1.0	38.69	0.0	6.0	InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1	WQLVFSAGQJTQCK-SPCOCDIZSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)OC1
NPC136176	CTSPAMFJBXKSOY-UHFFFAOYSA-O	n.a.	n.a.	5288156	246.12	-4.172	3.946	4.708	2.0	1.0	28.68	0.0	4.0	InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3/p+1	CTSPAMFJBXKSOY-UHFFFAOYSA-O	Cc1c2c[nH+]ccc2c(C)c2c1c1ccccc1[nH]2
NPC136181	STUJMJDONFVTGM-NKKPIGFJSA-N	n.a.	n.a.	n.a.	827.34	-3.065	2.001	3.974	17.0	7.0	243.6	10.0	7.0	InChI=1S/C42H53NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22,26-30,35,39-40,45-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19-,22-,26-,27-,28+,29+,30+,35+,39-,40-,42+/m1/s1	STUJMJDONFVTGM-NKKPIGFJSA-N	CC[C@@]1(C[C@H](c2c(cc3c(c2O)C(=O)c2c(ccc(c2C3=O)O)O)[C@H]1C(=O)OC)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1CCC(=O)[C@@H](C)O1)O)N(C)C)O
NPC136184	NDRUXLROLQGDNL-VOTSOKGWSA-N	n.a.	n.a.	5367027	108.09	-2.444	2.449	2.432	0.0	0.0	0.0	3.0	0.0	InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+	NDRUXLROLQGDNL-VOTSOKGWSA-N	C=C/C=C/C(C)C=C
NPC136187	ZFQAIKNKCQDPPB-JDRZIIBMSA-N	n.a.	n.a.	n.a.	550.42	-5.812	4.931	6.884	1.0	0.0	17.07	11.0	2.0	InChI=1S/C40H54O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-15,17-27H,16,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24-,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1	ZFQAIKNKCQDPPB-JDRZIIBMSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)CCCC1(C)C)/C=C/C=C(\C)/C=C\C1=C(C)C=CCC1(C)C
NPC136188	(8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol	(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL1867358	11025495	386.35	-6.739	6.552	7.607	1.0	1.0	20.23	5.0	4.0	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1	HVYWMOMLDIMFJA-FNOPAARDSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC13619	QWVMSYBGKWZIIE-FZKBJVJCSA-N	n.a.	n.a.	6443299	552.43	-4.398	5.049	7.161	1.0	0.0	9.23	9.0	3.0	InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+	QWVMSYBGKWZIIE-FZKBJVJCSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(C)(C)CCCC2(C)O1)/C=C/C=C(\C)/C=C/C1C(=CCCC1(C)C)C
NPC136190	BYJAWHGHAOZTGW-GFCCVEGCSA-N	n.a.	n.a.	12304151	283.12	-1.546	1.063	0.299	4.0	2.0	58.56	1.0	4.0	InChI=1S/C17H17NO3/c1-21-16-13(20)8-10-4-7-18-12-9-17(15(16)14(10)12)5-2-11(19)3-6-17/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m1/s1	BYJAWHGHAOZTGW-GFCCVEGCSA-N	COc1c(cc2CCN[C@@H]3CC4(C=CC(=O)C=C4)c1c23)O
NPC136192	CYHOMWAPJJPNMW-DHBOJHSNSA-O	n.a.	n.a.	11859618	141.12	-0.206	-0.132	0.082	2.0	1.0	23.47	0.0	2.0	InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8?	CYHOMWAPJJPNMW-DHBOJHSNSA-O	C[NH+]1[C@H]2CC[C@@H]1CC(C2)O
NPC1362	QCVXGVVLXAANDD-YDHLFZDLSA-N	n.a.	n.a.	n.a.	236.18	-2.797	2.834	2.958	2.0	1.0	37.3	4.0	1.0	InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,12-13,15,17H,3,5,7-9H2,1-2,4H3/t12-,13-,15-/m0/s1	QCVXGVVLXAANDD-YDHLFZDLSA-N	CC(=CCCC(=C)[C@@H]1CC(=O)[C@@H](C)C[C@@H]1O)C
NPC13620	YISOUQSWAUFAAP-UPIZLWHOSA-N	n.a.	n.a.	101335371	779.26	-3.566	0.438	0.891	19.0	3.0	266.91	11.0	5.0	InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,27+,28+,29-,32?,33+,34+,35+,36-/m1/s1	YISOUQSWAUFAAP-UPIZLWHOSA-N	CC(=O)OC[C@]12[C@H]([C@H]([C@H]3[C@@](C)([C@@]42[C@@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@](C)(COC(=O)c1cccnc1CCC(C)(C(=O)O3)O)O4)OC(=O)C)O)O)OC(=O)C
NPC136202	SLWCVFLNZDOMEZ-FXGNSRPQSA-N	n.a.	n.a.	n.a.	784.77	-7.879	5.784	18.871	3.0	1.0	46.53	45.0	1.0	InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,34+,35-,37-,38+,39+,40+,41-,42+/m0/s1	SLWCVFLNZDOMEZ-FXGNSRPQSA-N	C[C@]12CC[C@](C)(C[C@H]2C2=CC[C@H]3[C@]4(C)CC[C@H]([C@](C)(CO)[C@H]4CC[C@@]3(C)[C@@]2(C)CC1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O)C(=O)O
NPC136203	XLBWPRYBCXIRIT-DANJKSSVSA-N	n.a.	n.a.	n.a.	574.23	-4.606	2.493	2.89	10.0	0.0	111.68	10.0	5.0	InChI=1S/C32H34N2O8/c1-39-21-13-11-19(17-23(21)41-3)27-29(31(37)33-15-7-5-9-25(33)35)28(20-12-14-22(40-2)24(18-20)42-4)30(27)32(38)34-16-8-6-10-26(34)36/h5-6,9-14,17-18,27-30H,7-8,15-16H2,1-4H3/t27-,28-,29-,30-	XLBWPRYBCXIRIT-DANJKSSVSA-N	COc1ccc(cc1OC)[C@H]1[C@@H]([C@H](c2ccc(c(c2)OC)OC)[C@H]1C(=O)N1CCC=CC1=O)C(=O)N1CCC=CC1=O
NPC136208	GDRNWAABIDILBN-ZBFDZNLNSA-N	n.a.	n.a.	n.a.	538.28	-4.482	2.458	2.656	10.0	1.0	130.12	9.0	5.0	InChI=1S/C28H42O10/c1-14(2)24(32)38-23-19(31)11-20-26(6,21-10-18-7-8-33-25(18)37-21)15(3)9-22(36-17(5)30)27(20,12-34-16(4)29)28(23)13-35-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18-,19+,20-,21-,22+,23+,25+,26+,27+,28-/m1/s1	GDRNWAABIDILBN-ZBFDZNLNSA-N	CC(C)C(=O)O[C@H]1[C@H](C[C@@H]2[C@](C)([C@H](C)C[C@@H]([C@@]2(COC(=O)C)[C@]21CO2)OC(=O)C)[C@H]1C[C@H]2CCO[C@H]2O1)O
NPC13621	UCPFAONBHXOZTR-XGUBFFRZSA-N	n.a.	n.a.	12116761	291.18	-3.265	3.492	3.672	4.0	1.0	53.68	3.0	3.0	InChI=1S/C17H25NO3/c1-3-12(15-10-11(2)17(20)21-15)13-6-4-5-9-18-14(13)7-8-16(18)19/h10,12-15H,3-9H2,1-2H3/t12-,13+,14-,15-/m0/s1	UCPFAONBHXOZTR-XGUBFFRZSA-N	CC[C@@H]([C@H]1CCCCN2[C@H]1CCC2=O)[C@@H]1C=C(C)C(=O)O1
NPC136232	LHXDLQBQYFFVNW-PVSHWOEXSA-N	n.a.	n.a.	16213045	152.12	-2.063	2.356	2.421	1.0	0.0	17.07	0.0	2.0	InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10?/m1/s1	LHXDLQBQYFFVNW-PVSHWOEXSA-N	CC1(C)[C@@H]2CCC(C)(C2)C1=O
NPC136237	VJLFMTYQUQTBEA-OUKQBFOZSA-N	n.a.	n.a.	5991461	336.23	-3.986	2.387	3.711	4.0	1.0	71.44	13.0	1.0	InChI=1S/C20H32O4/c1-2-3-6-10-18(21)13-12-17-15-19(22)14-16(17)9-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b13-12+	VJLFMTYQUQTBEA-OUKQBFOZSA-N	CCCCCC(/C=C/C1CC(=O)C=C1CCCCCCC(=O)O)O
NPC136244	MTYGOTBQCBXZQD-DAXSKMNVSA-N	n.a.	n.a.	5319736	266.13	-3.706	3.474	3.901	2.0	1.0	29.46	5.0	2.0	InChI=1S/C18H18O2/c1-3-15(16-8-10-17(19)11-9-16)7-4-14-5-12-18(20-2)13-6-14/h3-13,15,19H,1H2,2H3/b7-4-	MTYGOTBQCBXZQD-DAXSKMNVSA-N	C=CC(/C=C\c1ccc(cc1)OC)c1ccc(cc1)O
NPC136248	ZRINCZUYERVHLK-UHFFFAOYSA-N	n.a.	n.a.	6427714	220.22	-5.477	4.838	5.646	0.0	0.0	0.0	4.0	1.0	InChI=1S/C16H28/c1-7-16(6)10-8-9-13(4)15(16)11-14(5)12(2)3/h14H,2,7-11H2,1,3-6H3	ZRINCZUYERVHLK-UHFFFAOYSA-N	CCC1(C)CCCC(=C1CC(C)C(=C)C)C
NPC13626	WGYKZJWCGVVSQN-UHFFFAOYSA-O	n.a.	n.a.	3483736	59.07	1.065	-0.773	0.444	1.0	2.0	26.02	1.0	0.0	InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1	WGYKZJWCGVVSQN-UHFFFAOYSA-O	CCC[NH3+]
NPC136263	ALARRFUNNZTEFS-UHFFFAOYSA-N	n.a.	n.a.	5315953	263.19	-3.458	2.154	2.561	3.0	1.0	40.54	0.0	4.0	InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)16(19)5-3-7-17-6-2-4-13(12)15(16,17)10-11/h11-13,19H,2-10H2,1H3	ALARRFUNNZTEFS-UHFFFAOYSA-N	CC1CC2CC(=O)C3(CCCN4CCCC2C34C1)O
NPC136268	STFVTZQCNYBLNE-UHFFFAOYSA-N	n.a.	n.a.	14604080	368.13	-3.137	2.899	4.999	6.0	3.0	100.13	4.0	3.0	InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3	STFVTZQCNYBLNE-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)OC)O)C
NPC136275	LKTVHWYLAFQHAX-KKPOPCGDSA-N	n.a.	n.a.	10697870	548.17	-5.093	3.214	3.533	10.0	1.0	118.98	8.0	6.0	InChI=1S/C30H28O10/c1-16(31)39-27-24(28(32)36-4)25(17-8-6-5-7-9-17)30(18-10-11-20-21(12-18)38-15-37-20)29(27,33)26-22(35-3)13-19(34-2)14-23(26)40-30/h5-14,24-25,27,33H,15H2,1-4H3/t24-,25-,27-,29+,30+/m1/s1	LKTVHWYLAFQHAX-KKPOPCGDSA-N	CC(=O)O[C@@H]1[C@@H]([C@@H](c2ccccc2)[C@@]2(c3ccc4c(c3)OCO4)[C@@]1(c1c(cc(cc1O2)OC)OC)O)C(=O)OC
NPC136278	7,8,3',4',5'-Pentamethoxyflavone	7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one	CHEMBL465255	24750458	372.12	-4.765	2.879	3.075	7.0	0.0	76.36	6.0	3.0	InChI=1S/C20H20O7/c1-22-14-7-6-12-13(21)10-15(27-18(12)20(14)26-5)11-8-16(23-2)19(25-4)17(9-11)24-3/h6-10H,1-5H3	IQXUAKMLDBLFJK-UHFFFAOYSA-N	COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)c(OC)c(cc2)OC
NPC136280	MUWJNPOMZLQMND-YPAKJVKUSA-N	n.a.	n.a.	100969537	303.11	-1.139	-1.597	-2.129	10.0	8.0	177.86	1.0	3.0	InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/t3-,4-,5-,6+,7-,10-,11-/m1/s1	MUWJNPOMZLQMND-YPAKJVKUSA-N	C1[C@@H]2[C@H](NC(=N)N[C@]32[C@@H]([C@@H]([C@@]1(CO)O)OC(=O)[C@H]3O)O)O
NPC136281	HUJXHFRXWWGYQH-UHFFFAOYSA-O	n.a.	n.a.	131750864	310.16	0.509	7.39	-0.198	6.0	1.0	64.99	8.0	1.0	InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1	HUJXHFRXWWGYQH-UHFFFAOYSA-O	C[N+](C)(C)CCOC(=O)C=Cc1cc(c(c(c1)OC)O)OC
NPC1363	SAHZOJQMDIDFST-CTPWMPFQSA-N	n.a.	n.a.	5315597	434.12	-1.892	0.963	1.151	10.0	6.0	166.14	7.0	3.0	InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1	SAHZOJQMDIDFST-CTPWMPFQSA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccc(cc1)O)O)O)O)O
NPC13630	FXOSHPAYNZBSFO-UHFFFAOYSA-N	n.a.	n.a.	94712	151.06	-2.091	1.216	1.808	3.0	1.0	41.82	2.0	1.0	InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h2-6,10H,1H3	FXOSHPAYNZBSFO-UHFFFAOYSA-N	COc1ccc(cc1)C=NO
NPC136301	VJLVPUFVTPJHDI-HOCLYGCPSA-N	n.a.	n.a.	25768659	285.1	-3.32	1.808	1.871	5.0	3.0	78.79	2.0	3.0	InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16-/m0/s1	VJLVPUFVTPJHDI-HOCLYGCPSA-N	COc1ccc(cc1)[C@@]1(c2ccccc2N=C([C@@H]1O)O)O
NPC136303	BDHQMRXFDYJGII-XPNRYQHYSA-N	n.a.	n.a.	21157981	440.4	-6.844	6.088	7.914	1.0	1.0	20.23	5.0	5.0	InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30?,31?/m1/s1	BDHQMRXFDYJGII-XPNRYQHYSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CCC54CC35CC[C@]12C)O
NPC136313	Maslinic Acid Methyl Ester	methyl (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL202346	13653327	486.37	-5.912	4.961	6.133	4.0	2.0	66.76	2.0	5.0	InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31-/m0/s1	OTDUGESKRJHFHR-SUXCAEKLSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)O)[C@@H]2C1)C(=O)OC
NPC136315	BHKAWXZKFKVZLK-UHFFFAOYSA-N	n.a.	n.a.	19351831	220.18	-4.754	4.302	5.129	1.0	1.0	20.23	2.0	1.0	InChI=1S/C15H24O/c1-10-8-9-11(14(2,3)4)12(13(10)16)15(5,6)7/h8-9,16H,1-7H3	BHKAWXZKFKVZLK-UHFFFAOYSA-N	Cc1ccc(c(c1O)C(C)(C)C)C(C)(C)C
NPC136317	YJXMJQURAAYEHM-BCPBVQEBSA-N	n.a.	n.a.	11972513	338.14	-3.364	0.74	0.649	7.0	1.0	97.89	2.0	5.0	InChI=1S/C17H22O7/c1-6-9-8(21-7(2)18)5-15(3,20)17-11(10(9)22-14(6)19)16(4)12(23-16)13(17)24-17/h6,8-13,20H,5H2,1-4H3/t6?,8-,9+,10?,11-,12-,13+,15+,16+,17-/m0/s1	YJXMJQURAAYEHM-BCPBVQEBSA-N	CC1[C@@H]2[C@H](C[C@](C)([C@]34[C@@H](C2OC1=O)[C@]1(C)[C@H]([C@H]3O4)O1)O)OC(=O)C
NPC136319	Combretastatin B-4	4-[2-(3,5-dimethoxyphenyl)ethyl]benzene-1,2-diol	CHEMBL487612	146633	274.12	-3.618	3.473	3.225	4.0	2.0	58.92	5.0	2.0	InChI=1S/C16H18O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h5-10,17-18H,3-4H2,1-2H3	PBRZRNRAYCSTKB-UHFFFAOYSA-N	COc1cc(CCc2ccc(c(c2)O)O)cc(c1)OC
NPC136330	Piperine	(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one	CHEMBL43185	638024	285.14	-4.324	3.446	2.841	4.0	0.0	38.77	4.0	3.0	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+	MXXWOMGUGJBKIW-YPCIICBESA-N	O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2
NPC136331	LSUPOESQARLSMN-PVLXGJMFSA-N	n.a.	n.a.	21629619	440.37	-4.833	4.947	6.748	2.0	2.0	40.46	4.0	4.0	InChI=1S/C30H48O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,11,14,16,20-21,24-25,31-32H,10,12-13,15,17-19H2,1-8H3/b16-9+/t20-,21+,24+,25+,28-,29+,30-/m1/s1	LSUPOESQARLSMN-PVLXGJMFSA-N	C[C@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@@]12C)O
NPC136340	Deoxypseudopterolide	n.a.	CHEMBL518839	11631769	356.16	-5.743	4.142	5.011	5.0	1.0	72.81	4.0	3.0	InChI=1S/C21H24O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h9-10,13,17,19H,1,3,6-8H2,2,4-5H3/t13-,17-,19-/m1/s1	MLOLVPCQYYACCM-OMWUSAIZSA-N	COC(=O)c1cc2oc1C[C@@H](CCC1=C[C@H]([C@H]2C(=C)C)OC1=O)C(=C)C
NPC136344	JZBLVVPDEDCVQA-SQLMURCQSA-N	n.a.	n.a.	443455	756.21	-3.399	-0.333	-0.121	20.0	11.0	317.35	10.0	6.0	InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1	JZBLVVPDEDCVQA-SQLMURCQSA-N	C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@@H]([C@](C)([C@H]1[C@@H]3C(=O)O)C(=O)O)O)C=O
NPC136349	Methylthioadenosine	(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol	CHEMBL277041	439176	297.09	-2.597	-0.155	-0.699	8.0	4.0	120.04	3.0	3.0	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	WUUGFSXJNOTRMR-IOSLPCCCSA-N	CSC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O
NPC136360	HNMHRPAXQIQISF-UHFFFAOYSA-N	n.a.	n.a.	21679724	296.07	-5.539	2.557	3.072	5.0	0.0	69.67	3.0	3.0	InChI=1S/C17H12O5/c1-9(18)22-14-8-10(21-2)7-13-15(14)17(20)12-6-4-3-5-11(12)16(13)19/h3-8H,1-2H3	HNMHRPAXQIQISF-UHFFFAOYSA-N	CC(=O)Oc1cc(cc2c1C(=O)c1ccccc1C2=O)OC
NPC136365	ZJKAPNQKNPVKFU-HDTGJPFJSA-N	n.a.	n.a.	101265704	430.22	-2.808	0.568	0.115	9.0	5.0	145.91	4.0	4.0	InChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,20+,21+/m1/s1	ZJKAPNQKNPVKFU-HDTGJPFJSA-N	CC(C)([C@@H]1CC[C@]23[C@@H](C1)[C@](C)(CC[C@@H]2O)OC3=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC136367	UBIHLMUFNHVLEY-WPMIPCGXSA-N	n.a.	n.a.	10677318	942.52	-3.165	2.427	3.153	18.0	11.0	294.98	8.0	8.0	InChI=1S/C48H78O18/c1-20-27(50)29(52)33(56)40(61-20)65-35-30(53)28(51)23(19-49)62-41(35)66-36-32(55)31(54)34(39(59)60)64-42(36)63-26-13-14-46(7)24(44(26,4)5)12-15-48(9)25(46)11-10-21-22-18-43(2,3)37(57)38(58)45(22,6)16-17-47(21,48)8/h10,20,22-38,40-42,49-58H,11-19H2,1-9H3,(H,59,60)/t20-,22-,23+,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,40-,41-,42+,45+,46-,47+,48+/m0/s1	UBIHLMUFNHVLEY-WPMIPCGXSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)[C@H]([C@H]([C@]4(C)CC[C@@]32C)O)O)C1(C)C)O)O)O)O)O)O)O
NPC136369	VAEJVKIWYRYFDG-CABCVRRESA-N	n.a.	n.a.	24800368	284.2	-3.248	1.519	3.113	4.0	3.0	77.76	11.0	0.0	InChI=1S/C16H28O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h14-15,17-18H,2-11H2,1H3,(H,19,20)/t14-,15+/m1/s1	VAEJVKIWYRYFDG-CABCVRRESA-N	CCCC[C@H](C#C[C@H](CCCCCCCC(=O)O)O)O
NPC136380	YCZQDKIUGZGCAN-REJZWNMHSA-N	n.a.	n.a.	52931403	430.38	-6.055	5.558	6.897	2.0	2.0	40.46	6.0	4.0	InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1	YCZQDKIUGZGCAN-REJZWNMHSA-N	CC[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)C(C)C
NPC1364	NWBWCXBPKTTZNQ-UHFFFAOYSA-N	n.a.	n.a.	3886	584.31	-3.755	1.534	1.621	10.0	3.0	126.79	9.0	7.0	InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)	NWBWCXBPKTTZNQ-UHFFFAOYSA-N	CCN1CC2(CCC(C34C2CC(C14)C1(CC(C2CC3C1(C2OC)O)OC)O)OC)OC(=O)c1ccccc1N=C(C)O
NPC136407	ULSIYEODSMZIPX-UHFFFAOYSA-N	n.a.	n.a.	1000	137.08	-0.355	0.315	0.391	2.0	3.0	46.25	2.0	1.0	InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2	ULSIYEODSMZIPX-UHFFFAOYSA-N	c1ccc(cc1)C(CN)O
NPC136409	BLUAFEHZUWYNDE-GEURJLFFSA-N	n.a.	n.a.	5458876	282.15	-4.615	3.322	3.576	5.0	0.0	53.99	0.0	5.0	InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15?/m1/s1	BLUAFEHZUWYNDE-GEURJLFFSA-N	C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@H]3C42[C@H]1CCC(C)(O3)OO4
NPC136426	QYYNGHDLTPGQCH-UHFFFAOYSA-N	n.a.	n.a.	9949857	341.1	-2.834	0.643	0.466	8.0	3.0	124.63	6.0	3.0	InChI=1S/C17H15N3O5/c1-24-12-6-5-9(8-25-13(21)7-18)14-16(12)20-15-10(17(22)23)3-2-4-11(15)19-14/h2-6H,7-8,18H2,1H3,(H,22,23)	QYYNGHDLTPGQCH-UHFFFAOYSA-N	COc1ccc(COC(=O)CN)c2c1nc1c(cccc1n2)C(=O)O
NPC136429	VTSMNIMXMILUTB-SNRVRTNWSA-N	n.a.	n.a.	n.a.	478.27	-4.802	3.693	5.425	5.0	2.0	83.83	3.0	5.0	InChI=1S/C30H38O5/c1-26-11-12-27(2,25(34)35-6)16-23(26)29(4)10-8-21-19-15-22(32)24(33)20(17-31)18(19)7-9-28(21,3)30(29,5)14-13-26/h7-9,15,17,23,32-33H,10-14,16H2,1-6H3/t23-,26+,27+,28+,29-,30+/m0/s1	VTSMNIMXMILUTB-SNRVRTNWSA-N	C[C@@]12CC[C@](C)(C[C@@H]2[C@]2(C)CC=C3c4cc(c(c(C=O)c4C=C[C@@]3(C)[C@@]2(C)CC1)O)O)C(=O)OC
NPC136431	FIHJKUPKCHIPAT-RUYKMDFCSA-N	n.a.	n.a.	49769200	666.43	-5.578	5.726	8.314	5.0	1.0	72.83	7.0	7.0	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,12+,13+,16?,17?,18+,19?/m1/s1	FIHJKUPKCHIPAT-RUYKMDFCSA-N	CC1CC[C@H]2[C@@H](C)C(OC(=O)CCC(=O)O)OC3C42[C@H]1CC[C@@](C)(O3)OO4
NPC136434	PHYFQTYBJUILEZ-IUPFWZBJSA-N	n.a.	n.a.	5497163	884.78	-0.77	6.917	15.784	6.0	0.0	78.9	53.0	0.0	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-	PHYFQTYBJUILEZ-IUPFWZBJSA-N	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
NPC136446	FCYJGRFDMUVIHS-QRIPLOBPSA-N	n.a.	n.a.	5317384	642.22	-2.675	-0.395	-0.446	16.0	6.0	245.04	7.0	6.0	InChI=1S/C20H25NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3/t16-,20?/m1/s1	FCYJGRFDMUVIHS-QRIPLOBPSA-N	CO[C@@H]1C=CC2=CCN3CCCc4cc(c(cc4C23C1)OC)OC
NPC136464	RXFMCOJBKQMRRX-PZWJQCECSA-N	n.a.	n.a.	n.a.	858.39	-2.609	0.255	-0.01	19.0	11.0	308.12	10.0	8.0	InChI=1S/C41H62O19/c1-17-35(60-38-33(51)30(48)28(46)25(59-38)15-55-36-32(50)29(47)27(45)24(13-42)58-36)31(49)34(52)37(56-17)57-20-5-9-40(16-43)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(44)54-14-18/h11,16-17,19-25,27-38,42,45-53H,3-10,12-15H2,1-2H3/t17-,19-,20-,21+,22-,23-,24+,25+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39+,40+,41-/m0/s1	RXFMCOJBKQMRRX-PZWJQCECSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C=O)[C@@H](CC[C@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC136467	NFSPTLKYFUJAOU-YYFQZIEXSA-N	n.a.	n.a.	101254194	238.19	-3.549	3.398	3.264	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)14-12(11)7-10(3)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15+/m0/s1	NFSPTLKYFUJAOU-YYFQZIEXSA-N	CC(C)[C@@H]1CC[C@](C)([C@H]2[C@H]1C=C(C)C[C@@H]2O)O
NPC136473	Dehydrovomifoliol	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one	CHEMBL461278	688492	222.13	-2.5	1.321	1.275	3.0	1.0	54.37	2.0	1.0	InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1	JJRYPZMXNLLZFH-URWSZGRFSA-N	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(=O)C)O
NPC136476	Homocysteine	2-amino-4-sulfanylbutanoic acid	CHEMBL310604	778;49791978	135.04	-0.614	-0.9	-2.247	3.0	3.0	63.32	3.0	0.0	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)	FFFHZYDWPBMWHY-UHFFFAOYSA-N	C(CS)C(C(=O)O)N
NPC13648	UWEIHQKISYRTAC-ZQRLFUNQSA-N	n.a.	n.a.	n.a.	998.33	-4.443	2.797	6.49	16.0	3.0	219.88	9.0	8.0	InChI=1S/C50H63BrO16/c1-24-33(51)18-19-36(60-6)40(24)46(57)64-37-22-39(61-26(3)41(37)53)65-42-27(4)62-38(21-34(42)52)63-35-15-11-14-32-30(35)17-16-29-13-10-8-7-9-12-28-20-31(45(55)56)25(2)50(23-28)44(54)43(47(58)67-50)66-48(59)49(29,32)5/h9,12,16-20,25-30,32,34-35,37-39,41-42,52-54H,7-8,10-11,13-15,21-23H2,1-6H3,(H,55,56)/b12-9+/t25-,26+,27+,28+,29+,30-,32+,34+,35-,37+,38-,39-,41+,42+,49+,50+/m0/s1	UWEIHQKISYRTAC-ZQRLFUNQSA-N	Cc1c(ccc(c1C(=O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)O[C@H]1CCC[C@@H]2[C@@H]1C=C[C@H]1CCCC/C=C/[C@@H]3C=C([C@H](C)[C@]4(C3)C(=C(C(=O)O4)OC(=O)[C@@]21C)O)C(=O)O)OC)Br
NPC136486	NWOAUZRIIYJJIS-DEOSSOPVSA-N	n.a.	n.a.	n.a.	490.24	-2.399	4.458	7.924	6.0	3.0	96.22	6.0	4.0	InChI=1S/C30H34O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-14,16,24,31,33-34H,6,8,10,15H2,1-5H3/t24-/m0/s1	NWOAUZRIIYJJIS-DEOSSOPVSA-N	CC(=CCCC(=CCc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(cc3c(C=CC(C)(C)O3)c2O)O1)C)C
NPC136501	LEEDEKWKJVUWGA-INIZCTEOSA-N	n.a.	n.a.	54028893	327.11	-2.19	1.283	1.514	6.0	3.0	107.19	7.0	2.0	InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/t16-/m0/s1	LEEDEKWKJVUWGA-INIZCTEOSA-N	c1cc(ccc1C=CC(=N[C@@H](Cc1ccc(cc1)O)C(=O)O)O)O
NPC136502	NCLNYNGGTWLDPZ-WWUHGJKLSA-N	n.a.	n.a.	n.a.	562.28	-4.187	2.137	3.829	10.0	4.0	148.05	3.0	7.0	InChI=1S/C30H42O10/c1-15-10-24(38-16(2)31)30(35)26(37-15)39-22-12-18-4-5-21-20(28(18,33)13-23(22)40-30)6-8-27(3)19(7-9-29(21,27)34)17-11-25(32)36-14-17/h11,15,18-24,26,33-35H,4-10,12-14H2,1-3H3/t15-,18+,19-,20+,21-,22-,23-,24+,26+,27-,28-,29+,30+/m1/s1	NCLNYNGGTWLDPZ-WWUHGJKLSA-N	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](CC[C@]45O)C4=CC(=O)OC4)[C@]3(C[C@H]1O2)O)O)OC(=O)C
NPC136508	N-Methyllaurotetanine	(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol	CHEMBL464099	16573	341.16	-2.334	2.925	2.447	5.0	1.0	51.16	3.0	4.0	InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1	ZFLRVRLYWHNAEC-AWEZNQCLSA-N	CN1CCc2cc(c(c3-c4cc(c(cc4C[C@H]1c23)O)OC)OC)OC
NPC136514	JKQXZKUSFCKOGQ-ANDPMPNWSA-N	n.a.	n.a.	21772452	568.43	-5.616	3.91	5.744	2.0	2.0	40.46	10.0	2.0	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m0/s1	JKQXZKUSFCKOGQ-ANDPMPNWSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](CC1(C)C)O
NPC136520	KGCMWLBLWOQEPL-ALVJYROXSA-N	n.a.	n.a.	101235459	567.32	-4.479	2.974	2.615	8.0	2.0	97.69	9.0	7.0	InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3/b12-11+/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32-,33+/m1/s1	KGCMWLBLWOQEPL-ALVJYROXSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC(=O)/C=C/c5ccccc5)([C@@H]([C@@H]([C@H]23)O)[C@@H]14)O)OC)OC)COC
NPC136531	QLSUUELDMMCCEI-ROUUACIJSA-N	n.a.	n.a.	25775479	282.13	-3.109	3.231	3.452	3.0	2.0	49.69	2.0	3.0	InChI=1S/C18H18O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-10,17-20H,1-2H3/t17-,18-/m0/s1	QLSUUELDMMCCEI-ROUUACIJSA-N	CC1=C(C)[C@@H](c2ccc(cc2)O)O[C@@H]1c1ccc(cc1)O
NPC136534	PBMHTGOFWRRJFS-UHFFFAOYSA-N	n.a.	n.a.	565584	220.18	-4.817	4.351	4.066	1.0	0.0	17.07	1.0	3.0	InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h9-13H,4-8H2,1-3H3	PBMHTGOFWRRJFS-UHFFFAOYSA-N	CC1(C)CCCC2(C)C3CCC(C2C=O)C13
NPC136536	HCRBXQFHJMCTLF-ZCFIWIBFSA-N	n.a.	n.a.	7156991	130.1	-1.697	1.409	2.111	2.0	0.0	26.3	4.0	0.0	InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3/t6-/m1/s1	HCRBXQFHJMCTLF-ZCFIWIBFSA-N	CC[C@@H](C)C(=O)OCC
NPC136545	FXHBKLQQNAGNJN-UHFFFAOYSA-N	n.a.	n.a.	3083609	259.08	-4.162	2.543	2.369	5.0	0.0	53.6	2.0	3.0	InChI=1S/C14H13NO4/c1-15-12-10(6-8(17-2)7-11(12)18-3)13(16)9-4-5-19-14(9)15/h4-7H,1-3H3	FXHBKLQQNAGNJN-UHFFFAOYSA-N	Cn1c2c(cc(cc2OC)OC)c(=O)c2ccoc12
NPC136547	QSMFHIJSESUHFA-OUKQBFOZSA-N	n.a.	n.a.	9577267	187.1	-3.273	2.553	2.703	2.0	1.0	32.59	1.0	2.0	InChI=1S/C12H13NO/c14-13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,7-8H2/b13-12+	QSMFHIJSESUHFA-OUKQBFOZSA-N	c1ccc(cc1)C1=C/C(=N/O)/CCC1
NPC136548	20R-Hydroxypregna-4,6-Diene-3,12-Dione	(8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione	CHEMBL376854	16104854	328.2	-2.954	1.465	1.997	3.0	1.0	54.37	1.0	4.0	InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,12,15-18,22H,6-9,11H2,1-3H3/t12-,15+,16-,17+,18+,20+,21-/m1/s1	AXIMAQIOARWDAI-LYJJHTRHSA-N	O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C
NPC136550	MUVAUVCBWUYMCT-QKSYBVLNSA-N	n.a.	n.a.	n.a.	572.3	-4.545	2.568	3.845	9.0	2.0	136.43	11.0	4.0	InChI=1S/C32H44O9/c1-9-17(3)27(35)40-16-29(8)25-23-12-22(15-39-21(7)33)14-30(37)24(11-19(5)26(30)34)32(23,38)20(6)13-31(25,29)41-28(36)18(4)10-2/h9,11-12,18,20,23-25,37-38H,10,13-16H2,1-8H3/b17-9-/t18-,20-,23+,24-,25-,29-,30-,31+,32-/m1/s1	MUVAUVCBWUYMCT-QKSYBVLNSA-N	C/C=C(/C)\C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(C[C@]4([C@@H](C=C(C)C4=O)[C@]3([C@H](C)C[C@@]12OC(=O)[C@H](C)CC)O)O)COC(=O)C
NPC136555	PPTXKCYXNDLKTQ-UHFFFAOYSA-N	n.a.	n.a.	519545	220.18	-3.762	3.32	3.695	1.0	1.0	20.23	1.0	3.0	InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,11-13,16H,4-5,7-9H2,1-3H3	PPTXKCYXNDLKTQ-UHFFFAOYSA-N	CC1=CCC23CC1C(C)(CO)C3CCC2C
NPC136558	SVZLTRRSGWXPBL-UHFFFAOYSA-N	n.a.	n.a.	441562	289.06	-3.607	2.959	3.189	7.0	5.0	127.09	4.0	2.0	InChI=1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)/p-2	SVZLTRRSGWXPBL-UHFFFAOYSA-N	c1cc(c(cc1[O-])Nc1cc(ccc1C(=O)O)[O-])C(=O)O
NPC136571	WGIYGODPCLMGQH-MZWXFFAQSA-N	n.a.	n.a.	76960323	536.44	-4.608	5.243	7.497	0.0	0.0	0.0	13.0	1.0	InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m1/s1	WGIYGODPCLMGQH-MZWXFFAQSA-N	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]1C(=CCCC1(C)C)C)/C)/C)/C)C
NPC136573	Sapintoxin B	n.a.	CHEMBL504966	157762	539.25	-4.235	1.911	2.967	9.0	4.0	142.39	7.0	5.0	InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1	CUWDQBAYWDKQOB-WUTJDDJVSA-N	OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H]([C@@H]1O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C
NPC136574	ZBXWAYPGKZDHIB-UPJKVGRYSA-N	n.a.	n.a.	70698089	1046.57	-3.617	2.26	1.948	21.0	13.0	336.83	11.0	9.0	InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+/m0/s1	ZBXWAYPGKZDHIB-UPJKVGRYSA-N	CC1(C)CC[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC136576	RFWLUFWNDMEYFX-QDALDZMESA-N	n.a.	n.a.	n.a.	359.25	-3.513	1.79	1.582	4.0	2.0	60.77	2.0	6.0	InChI=1S/C22H33NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h9,15-19,25-26H,1,3-8,10-13H2,2H3/t15-,16-,17+,18+,19-,20-,21-,22+/m0/s1	RFWLUFWNDMEYFX-QDALDZMESA-N	C=C1[C@H]2CC[C@]3([C@H](C2)[C@@]24CCC[C@@](C)(CN(CC=O)C2)[C@@H]4C[C@H]3O)[C@H]1O
NPC136583	BJFOFRQPZYUTSB-AJJODJASSA-N	n.a.	n.a.	101794565	754.45	-3.775	2.734	2.524	13.0	8.0	207.99	5.0	8.0	InChI=1S/C40H66O13/c1-34(2)25(51-33-29(27(47)22(44)17-50-33)52-32-28(48)26(46)21(43)16-49-32)9-11-40-18-39(40)13-12-36(5)31(38(7)10-8-24(45)35(3,4)53-38)20(42)15-37(36,6)23(39)14-19(41)30(34)40/h19-33,41-48H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-,36+,37-,38+,39-,40+/m0/s1	BJFOFRQPZYUTSB-AJJODJASSA-N	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O
NPC136598	OPWVFDSVASAJMA-GIYNZGKXSA-N	n.a.	n.a.	101403597	1088.5	-3.589	0.837	1.376	24.0	13.0	380.2	11.0	10.0	InChI=1S/C52H80O24/c1-20-38(73-41-35(63)30(58)23(55)17-68-41)34(62)37(65)42(70-20)74-39-31(59)24(56)18-69-44(39)76-45(66)51-12-11-47(2,3)13-22(51)21-7-8-27-48(4)14-25-40(75-43-36(64)33(61)32(60)26(16-53)71-43)52(19-54,46(67)72-25)28(48)9-10-49(27,5)50(21,6)15-29(51)57/h7,20,22-44,53-65H,8-19H2,1-6H3/t20-,22-,23+,24-,25-,26+,27+,28+,29+,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,48+,49+,50+,51+,52+/m0/s1	OPWVFDSVASAJMA-GIYNZGKXSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H]5[C@@H]([C@@](CO)([C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)C(=O)O5)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC136600	DNVPQKQSNYMLRS-OAHPLXICSA-N	n.a.	n.a.	n.a.	396.34	-6.417	5.406	6.715	1.0	1.0	20.23	4.0	4.0	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25+,26-,27+,28+/m0/s1	DNVPQKQSNYMLRS-OAHPLXICSA-N	CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@H](CC[C@@]4(C)[C@H]3CC[C@]12C)O
NPC136622	DXOACOXGKVCXHF-QRTARXTBSA-N	n.a.	n.a.	n.a.	271.16	-2.265	2.14	2.883	3.0	1.0	32.7	1.0	4.0	InChI=1S/C17H21NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-5,10,13,15,19H,6-9,11H2,1H3/t13-,15-,17-/m0/s1	DXOACOXGKVCXHF-QRTARXTBSA-N	CO[C@H]1C=C[C@H]2CCN3CCc4ccc(cc4[C@]23C1)O
NPC136633	SXJQUUPSLJTKKT-UHFFFAOYSA-N	n.a.	n.a.	19818056	139.06	-1.2	0.967	0.455	3.0	3.0	55.48	1.0	1.0	InChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,8H2,1H3	SXJQUUPSLJTKKT-UHFFFAOYSA-N	COc1cc(ccc1N)O
NPC136635	GWHCXVQVJPWHRF-UHFFFAOYSA-M	n.a.	n.a.	53427632	366.35	-6.598	3.968	9.494	2.0	1.0	37.3	21.0	0.0	InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1	GWHCXVQVJPWHRF-UHFFFAOYSA-M	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)[O-]
NPC136648	XFZJEEAOWLFHDH-HNTGQZGLSA-N	n.a.	n.a.	24823045	578.14	-4.062	2.015	2.159	12.0	10.0	220.76	3.0	6.0	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29+/m0/s1	XFZJEEAOWLFHDH-HNTGQZGLSA-N	c1cc(c(cc1[C@H]1[C@H](Cc2c(cc(c([C@@H]3c4c(cc(cc4O[C@H](c4ccc(c(c4)O)O)[C@H]3O)O)O)c2O1)O)O)O)O)O
NPC136651	JFZZVNOEGLOJCR-QBHJQEFYSA-N	n.a.	n.a.	11811636	408.21	-3.371	2.229	2.182	7.0	3.0	116.59	2.0	4.0	InChI=1S/C22H32O7/c1-9-7-21-18(26)10(2)8-22(21,29-21)19(27)11(3)17(28-12(4)23)14-13(20(14,5)6)16(25)15(9)24/h7,10-11,13-18,24-26H,8H2,1-6H3/b9-7+/t10-,11-,13+,14-,15+,16+,17+,18-,21-,22-/m0/s1	JFZZVNOEGLOJCR-QBHJQEFYSA-N	C/C/1=C\[C@]23[C@H]([C@@H](C)C[C@@]2(C(=O)[C@@H](C)[C@H]([C@@H]2[C@H]([C@H]([C@@H]1O)O)C2(C)C)OC(=O)C)O3)O
NPC136667	MMZBOILCDYNGKK-RBZFPXEDSA-N	n.a.	n.a.	n.a.	291.13	-4.598	3.573	3.808	3.0	0.0	31.23	0.0	4.0	InChI=1S/C20H25NO5/c1-24-13-5-4-12-6-8-21-9-7-14-16(20(12,21)11-13)10-15(19(23)26-3)18(25-2)17(14)22/h4,10,13,22H,5-9,11H2,1-3H3/t13-,20-/m0/s1	MMZBOILCDYNGKK-RBZFPXEDSA-N	CO[C@H]1CC=C2CCN3CCc4c(cc(c(c4O)OC)C(=O)OC)[C@]23C1
NPC136671	YKTUEIIONGIOBY-HRJJUVKVSA-N	n.a.	n.a.	n.a.	410.39	-7.047	7.116	9.486	0.0	0.0	0.0	14.0	0.0	InChI=1S/C30H50/c1-10-30(22-21-25(4)5)29(9)23-28(8)17-12-11-16-26(6)19-14-20-27(7)18-13-15-24(2)3/h10,15-17,20-21,29H,11-14,18-19,22-23H2,1-9H3/b26-16+,27-20+,28-17+,30-10-/t29-/m1/s1	YKTUEIIONGIOBY-HRJJUVKVSA-N	C/C=C(/CC=C(C)C)\[C@H](C)C/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C
NPC136674	Nigrolineaxanthone N	1,3,5-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one	CHEMBL408716	5323589	398.17	-3.208	2.742	4.825	6.0	4.0	111.13	5.0	3.0	InChI=1S/C23H26O6/c1-12(2)5-7-14-16(25)11-17-19(20(14)26)21(27)18-13(9-10-23(3,4)28)6-8-15(24)22(18)29-17/h5-6,8,11,24-26,28H,7,9-10H2,1-4H3	ZPJQIAIELUCBCV-UHFFFAOYSA-N	CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1CCC(O)(C)C)C
NPC136677	WYYFCTVKFALPQV-ICQLDYLPSA-N	n.a.	n.a.	44257926	580.14	-2.776	-0.35	-0.407	15.0	11.0	271.2	4.0	5.0	InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13?,17-,18+,21-,22?,23?,25-,26-/m0/s1	WYYFCTVKFALPQV-ICQLDYLPSA-N	c1cc(c(cc1c1cc(=O)c2c(c(c(c(c2o1)[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)[C@H]1C([C@H]([C@H](CO1)O)O)O)O)O)O
NPC13668	WTMDFGXAORFIDA-UHFFFAOYSA-N	n.a.	n.a.	90474530	152.01	-2.576	1.047	1.595	4.0	2.0	66.76	0.0	2.0	InChI=1S/C7H4O4/c8-3-1-2-4(9)6-5(3)7(10)11-6/h1-2,8-9H	WTMDFGXAORFIDA-UHFFFAOYSA-N	c1cc(c2c(c1O)C(=O)O2)O
NPC136685	CGFVPOAVSIYUCQ-UHFFFAOYSA-N	n.a.	n.a.	5318314	354.11	-3.176	2.91	4.765	6.0	3.0	100.13	4.0	3.0	InChI=1S/C20H18O6/c1-11(2)3-8-14-15(22)9-17-19(20(14)24)16(23)10-18(26-17)25-13-6-4-12(21)5-7-13/h3-7,9-10,21-22,24H,8H2,1-2H3	CGFVPOAVSIYUCQ-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c(=O)cc(Oc3ccc(cc3)O)o2)c1O)O)C
NPC136697	MDDPTIWFHAUVPJ-ITSMGLEJSA-N	n.a.	n.a.	n.a.	504.35	-3.388	3.185	3.283	6.0	5.0	118.22	3.0	5.0	InChI=1S/C30H48O6/c1-18-8-13-29(24(34)35)15-14-26(3)19(23(29)28(18,5)36)6-7-20-25(2)11-10-22(33)30(16-31,17-32)21(25)9-12-27(20,26)4/h6,18,20-23,31-33,36H,7-17H2,1-5H3,(H,34,35)/t18-,20-,21-,22+,23-,25-,26-,27-,28-,29+/m1/s1	MDDPTIWFHAUVPJ-ITSMGLEJSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(CO)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC136699	Aucubin	(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL514882	91458	346.13	-0.808	-0.553	-1.414	9.0	6.0	149.07	4.0	3.0	InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1	RJWJHRPNHPHBRN-FKVJWERZSA-N	OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
NPC136702	QURCVMIEKCOAJU-UHFFFAOYSA-N	n.a.	n.a.	92126	194.06	-1.796	2.861	1.807	4.0	2.0	66.76	3.0	1.0	InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)	QURCVMIEKCOAJU-UHFFFAOYSA-N	COc1ccc(C=CC(=O)O)cc1O
NPC136711	FQCOUKWLWDFEQU-DWVBCWGVSA-N	n.a.	n.a.	n.a.	382.16	-2.956	1.141	0.99	8.0	2.0	119.36	4.0	3.0	InChI=1S/C19H26O8/c1-7-13-16(27-18(7)24)15(23)8(2)14-11(25-9(3)20)6-12(22)19(14,5)17(13)26-10(4)21/h8,11-17,22-23H,1,6H2,2-5H3/t8-,11-,12+,13+,14+,15+,16+,17+,19+/m0/s1	FQCOUKWLWDFEQU-DWVBCWGVSA-N	C=C1[C@@H]2[C@H]([C@@H]([C@@H](C)[C@@H]3[C@H](C[C@H]([C@@]3(C)[C@@H]2OC(=O)C)O)OC(=O)C)O)OC1=O
NPC136717	DIBOBJSTTKLQQV-XXGVTNRTSA-N	n.a.	n.a.	n.a.	428.17	-2.326	-0.276	0.551	10.0	6.0	158.3	6.0	3.0	InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1	DIBOBJSTTKLQQV-XXGVTNRTSA-N	C=Cc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC13672	XTAVFXFXCFHNNF-SEMNJSAISA-N	n.a.	n.a.	182145	422.23	-3.718	2.934	2.961	7.0	1.0	99.13	3.0	4.0	InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1	XTAVFXFXCFHNNF-SEMNJSAISA-N	C[C@@H]1C[C@@H](C(=O)[C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)[C@@H](CC(=O)O1)[C@@H](C)[C@@H]([C@H]([C@H]23)OC(=O)C)OC)O
NPC136721	OUFUQEVNHDMFTL-CAUAQDCSSA-N	n.a.	n.a.	101928117	412.37	-6.829	6.095	7.331	1.0	1.0	20.23	5.0	4.0	InChI=1S/C18H21NO6/c1-19-5-4-18-15(19)12-8-7-11(22-2)10(20)6-9(8)17(21)24-13(12)14(23-3)16(18)25-18/h6-7,12-16,20H,4-5H2,1-3H3/t12-,13+,14-,15+,16+,18-/m1/s1	OUFUQEVNHDMFTL-CAUAQDCSSA-N	CN1CC[C@@]23[C@@H]1[C@@H]1c4cc(c(cc4C(=O)O[C@@H]1[C@H]([C@@H]2O3)OC)O)OC
NPC136730	CGORMVKERVDQKF-XRFRAXIISA-N	n.a.	n.a.	6326079	346.14	-2.691	1.13	0.469	6.0	1.0	89.9	5.0	3.0	InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25-,26?,27-,28-,29-,30?,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1	CGORMVKERVDQKF-XRFRAXIISA-N	CC1CC[C@@]2(C(C)C3C(CC4C5CCC6C[C@H](C(C[C@]6(C)C5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC136740	ZWVNKIJIVBIMSW-UTNFEIGLSA-N	n.a.	n.a.	n.a.	460.1	-4.258	1.22	1.905	11.0	5.0	176.12	5.0	4.0	InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)14-8-13(24)16-12(23)6-11(7-15(16)32-14)31-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18+,19-,20-,22+/m0/s1	ZWVNKIJIVBIMSW-UTNFEIGLSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@H]([C@H]([C@H]([C@@H](C(=O)O)O1)O)O)O)O
NPC136745	DGLBFMRIIDZOJI-QKYBYQKWSA-N	n.a.	n.a.	5319440	430.13	-4.087	1.542	1.619	9.0	4.0	138.82	5.0	4.0	InChI=1S/C22H22O9/c1-28-14-8-7-13(30-22-20(27)19(26)18(25)16(10-23)31-22)17-12(24)9-15(29-21(14)17)11-5-3-2-4-6-11/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22-/m1/s1	DGLBFMRIIDZOJI-QKYBYQKWSA-N	COc1ccc(c2c(=O)cc(c3ccccc3)oc12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC136750	Rel-Saurufurin B	6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole	CHEMBL3104950	76310172	386.17	-5.7	4.077	4.638	6.0	0.0	55.38	5.0	4.0	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13+,20-,21+/m0/s1	YCVPIUIGBBJALE-WVGOSAFVSA-N	C[C@H]1[C@@H](C)[C@H](c2cc(c3c(c2)OCO3)OC)O[C@@H]1c1ccc(c(c1)OC)OC
NPC136757	(2S,3R,6S)-2-[Hydroxy(4-Hydroxy-3,5-Dimethoxyphenyl)Methyl]-3-(5-Methoxy-3,4-Methylenedioxybenzyl)Butyrolactone	(3S,4R)-3-[(S)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one	CHEMBL492170	11690564	432.14	-4.139	2.158	1.891	9.0	2.0	112.91	7.0	4.0	InChI=1S/C22H24O9/c1-26-14-7-12(8-15(27-2)20(14)24)19(23)18-13(9-29-22(18)25)4-11-5-16(28-3)21-17(6-11)30-10-31-21/h5-8,13,18-19,23-24H,4,9-10H2,1-3H3/t13-,18-,19+/m0/s1	JUFCGVIVUSQKEM-FASAQXTFSA-N	COc1cc(cc(c1O)OC)[C@H]([C@H]1C(=O)OC[C@@H]1Cc1cc(OC)c2c(c1)OCO2)O
NPC136761	Kaempferol 4'-O-Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucopyranoside	2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one	CHEMBL2336773	71720752	610.15	-2.783	-0.351	-0.484	16.0	10.0	269.43	7.0	5.0	InChI=1S/C27H30O16/c28-7-14-17(32)20(35)23(38)26(41-14)43-25-21(36)18(33)15(8-29)42-27(25)39-11-3-1-9(2-4-11)24-22(37)19(34)16-12(31)5-10(30)6-13(16)40-24/h1-6,14-15,17-18,20-21,23,25-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,23-,25-,26+,27-/m1/s1	LKCFMVKTPNASKS-KWERPHBTSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC136765	YAQKDQSHCCLFBV-HUUCEWRRSA-N	n.a.	n.a.	n.a.	222.2	-4.744	4.442	5.811	1.0	0.0	9.23	4.0	1.0	InChI=1S/C15H26O/c1-11(2)8-9-16-15-10-13(5)6-7-14(15)12(3)4/h8,10,12,14-15H,6-7,9H2,1-5H3/t14-,15-/m1/s1	YAQKDQSHCCLFBV-HUUCEWRRSA-N	CC(=CCO[C@@H]1C=C(C)CC[C@@H]1C(C)C)C
NPC136771	SRWJAXVAWDYXPA-ACNGEOCHSA-N	n.a.	n.a.	10350652	864.19	-4.549	1.752	4.236	18.0	14.0	320.14	4.0	10.0	InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)60-41(16-2-5-21(48)25(52)8-16)39(58)37(33)34-28(55)13-29(56)35-38-36-32(62-45(44(38)59,63-43(34)35)17-3-6-22(49)26(53)9-17)14-23(50)19-12-30(57)40(61-42(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38+,39+,40+,41+,44+,45+/m0/s1	SRWJAXVAWDYXPA-ACNGEOCHSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc3c([C@H]4c5c(cc(c([C@H]6c7c(cc(cc7O[C@H](c7ccc(c(c7)O)O)[C@@H]6O)O)O)c5O[C@](c5ccc(c(c5)O)O)([C@@H]4O)O3)O)O)c2O1)O)O)O)O
NPC136781	Ludovicin A	n.a.	CHEMBL425189	168722	264.14	-3.3	2.175	2.042	4.0	1.0	59.06	0.0	4.0	InChI=1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1	OAWNDSFRANSMHG-PDIQHLCYSA-N	C=C1[C@@H]2CC[C@@]3(C)[C@H](C[C@@H]4[C@](C)([C@@H]3[C@H]2OC1=O)O4)O
NPC136785	HVGRZDASOHMCSK-AVQMFFATSA-N	n.a.	n.a.	5282807	336.3	-4.179	4.428	7.644	2.0	1.0	37.3	18.0	0.0	InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6+,10-9+	HVGRZDASOHMCSK-AVQMFFATSA-N	CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O
NPC136786	FFAXSQPCILRGAU-TWNUWJFNSA-N	n.a.	n.a.	n.a.	436.28	-3.715	3.257	3.125	6.0	4.0	111.13	6.0	3.0	InChI=1S/C25H40O6/c1-15-13-21(28)31-16(15)14-20(27)25(6,30)12-8-18-23(4)10-9-19(26)22(2,3)17(23)7-11-24(18,5)29/h13-14,17-20,26-27,29-30H,7-12H2,1-6H3/b16-14+/t17-,18+,19-,20-,23-,24+,25-/m0/s1	FFAXSQPCILRGAU-TWNUWJFNSA-N	CC1=CC(=O)O/C/1=C/[C@@H]([C@](C)(CC[C@@H]1[C@@]2(C)CC[C@@H](C(C)(C)[C@@H]2CC[C@@]1(C)O)O)O)O
NPC136802	SMQUWAPDCGSDCO-IBXIGMPWSA-N	n.a.	n.a.	n.a.	329.1	-1.383	0.318	-0.306	9.0	2.0	123.47	5.0	2.0	InChI=1S/C22H32ClNO5/c1-3-4-5-6-7-8-9-10-11-12-19(26)24-16-15-22(28)18(25)14-13-17(23)21(22,2)29-20(16)27/h3-4,11-14,16-17,20,27-28H,5-10,15H2,1-2H3,(H,24,26)/b4-3+,12-11?/t16-,17+,20+,21-,22+/m0/s1	SMQUWAPDCGSDCO-IBXIGMPWSA-N	C/C=C/CCCCCCC=CC(=N[C@H]1C[C@]2(C(=O)C=C[C@H]([C@]2(C)O[C@H]1O)Cl)O)O
NPC136807	YUDGIXGFWMDHHD-RSAASHCRSA-N	n.a.	n.a.	101857593	306.11	-2.162	0.869	0.553	6.0	1.0	82.06	4.0	3.0	InChI=1S/C16H18O6/c1-20-13-4-8(5-14(21-2)15(13)19)10-6-12-11(18)3-9(7-17)16(10)22-12/h3-5,10,12,16-17,19H,6-7H2,1-2H3/t10-,12+,16-/m1/s1	YUDGIXGFWMDHHD-RSAASHCRSA-N	COc1cc(cc(c1O)OC)[C@H]1C[C@H]2C(=O)C=C(CO)[C@H]1O2
NPC136808	MJGCCTLYJFMRQV-XVSLHQLWSA-N	n.a.	n.a.	101188265	810.44	-3.735	1.483	0.788	15.0	9.0	253.13	8.0	7.0	InChI=1S/C42H66O15/c1-37-13-14-38(2,36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)17-21(37)20-7-8-24-39(3)11-10-25(55-35-31(50)28(47)29(48)32(56-35)33(51)52)40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1	MJGCCTLYJFMRQV-XVSLHQLWSA-N	C[C@@]12CC[C@](C)(C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC136810	4-Epi-Dehydroabietic Acid	(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid	CHEMBL2431478	1201531	300.21	-4.448	4.168	5.318	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20+/m1/s1	NFWKVWVWBFBAOV-RLLQIKCJSA-N	OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
NPC136814	WKDUVICSOMXTKJ-RBUKOAKNSA-N	n.a.	n.a.	11381345	310.29	-6.786	5.225	7.775	2.0	0.0	26.3	16.0	1.0	InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1	WKDUVICSOMXTKJ-RBUKOAKNSA-N	CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC
NPC136816	LUAGNOHUTIDEJE-GCWDLXLYSA-N	n.a.	CHEMBL3594352	n.a.	654.43	-3.331	3.607	2.839	10.0	8.0	180.3	7.0	5.0	InChI=1S/C36H62O10/c1-18(9-10-25(40)33(4,5)44)19-11-14-35(7)26(19)20(38)15-23-34(6)13-12-24(39)32(2,3)30(34)21(16-36(23,35)8)45-31-29(43)28(42)27(41)22(17-37)46-31/h9,19-31,37-44H,10-17H2,1-8H3/b18-9+/t19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1	LUAGNOHUTIDEJE-GCWDLXLYSA-N	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/C[C@@H](C(O)(C)C)O)/C)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC136840	4',7-Dihydroxy-3-Methoxyflavone	7-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one	CHEMBL351942	14804705	284.07	-3.638	2.718	3.027	5.0	2.0	79.9	2.0	3.0	InChI=1S/C16H12O5/c1-20-16-14(19)12-7-6-11(18)8-13(12)21-15(16)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3	BKGQDASNGPWTDI-UHFFFAOYSA-N	COc1c(oc2c(c1=O)ccc(c2)O)c1ccc(cc1)O
NPC136856	UJELHBDMWUGMOW-FOWWGYAWSA-N	n.a.	n.a.	45258781	552.13	-3.338	2.055	2.844	12.0	6.0	200.28	12.0	3.0	InChI=1S/C28H24O12/c1-38-28(37)25(14-17-4-7-19(30)22(33)11-17)39-23-12-15(2-8-20(23)31)5-9-26(34)40-24(27(35)36)13-16-3-6-18(29)21(32)10-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/p-1/b9-5+,25-14-/t24-/m1/s1	UJELHBDMWUGMOW-FOWWGYAWSA-N	COC(=O)/C(=C/c1ccc(c(c1)O)O)/Oc1cc(ccc1O)/C=C/C(=O)O[C@H](Cc1ccc(c(c1)O)[O-])C(=O)O
NPC136859	CJYWXYKMJMRSBY-HNNXBMFYSA-N	n.a.	n.a.	n.a.	478.18	-2.637	0.984	3.273	10.0	7.0	184.98	8.0	2.0	InChI=1S/C24H30O10/c1-9-18(28)16(10(2)25)22(32)14(23(9)34-6)7-12-19(29)13(8-15(27)24(4,5)33)21(31)17(11(3)26)20(12)30/h15,27-33H,7-8H2,1-6H3/t15-/m0/s1	CJYWXYKMJMRSBY-HNNXBMFYSA-N	Cc1c(c(C(=O)C)c(c(Cc2c(c(C[C@@H](C(C)(C)O)O)c(c(C(=O)C)c2O)O)O)c1OC)O)O
NPC136860	Xylopinine	(13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline	CHEMBL465824	226520	355.18	-2.784	3.142	2.719	5.0	0.0	40.16	4.0	4.0	InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/p+1/t17-/m0/s1	YOAUKNYXWBTMMF-KRWDZBQOSA-N	COc1cc2CC[NH+]3Cc4cc(c(cc4C[C@H]3c2cc1OC)OC)OC
NPC136871	DSCXGMPEODYMJL-KAIZRWOQSA-N	n.a.	n.a.	102272876	664.62	-8.631	7.217	12.667	2.0	0.0	26.3	16.0	5.0	InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h34-35,37-39H,10-33H2,1-9H3/t35-,37+,38-,39+,43-,44+,45-,46-/m1/s1	DSCXGMPEODYMJL-KAIZRWOQSA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C
NPC136877	Haderagenin 3-O-{O-Beta-D-Glucopyranosyl-(1->4)-Alpha-L-Arabinopyranoside}	(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL466974	11556805	766.45	-3.826	2.564	2.801	13.0	8.0	215.83	7.0	7.0	InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1	KAYMPWXMHIUNGC-XFZWHKAKSA-N	OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC136879	Britannilactone	(3aS,4R,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one	CHEMBL480648	44575246	266.15	-1.804	1.021	1.097	4.0	2.0	66.76	4.0	2.0	InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14-/m0/s1	ASZIGQFYGXSPCO-RHBIEUIISA-N	OCCC[C@@H](C1=C(C)C[C@@H]2[C@H]([C@H]1O)C(=C)C(=O)O2)C
NPC136893	JYQCHQIQAURYAG-NQLNTKRDSA-N	n.a.	n.a.	5319796	1220.58	-2.776	0.403	0.007	27.0	16.0	440.89	15.0	10.0	InChI=1S/C23H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,10-11,14-15,17-19H,3-6,9,12-13,16H2,1-2H3/b8-7-,11-10-	JYQCHQIQAURYAG-NQLNTKRDSA-N	CCCCC/C=C\C/C=C\CCCc1cc(=O)c2ccccc2n1C
NPC136897	MTZVTPNRLNIWQL-OUCADQQQSA-N	n.a.	n.a.	10921986	218.17	-3.363	3.083	3.528	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,8-9,11-12,14H,6-7H2,1-4H3/t11-,12+,14+/m0/s1	MTZVTPNRLNIWQL-OUCADQQQSA-N	CC(C)[C@H]1CC=C(C)C2=CC(=O)[C@@H](C)C[C@H]12
NPC136909	NKSJZEPANWRGPM-UHFFFAOYSA-N	n.a.	n.a.	n.a.	258.07	-0.362	-1.001	-0.676	7.0	4.0	120.36	3.0	2.0	InChI=1S/C30H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(31)27-29(33)23(2)28(32)24(3)30(27)34-25/h22,32-33H,4-21H2,1-3H3	NKSJZEPANWRGPM-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(c(C)c(c(C)c2o1)O)O
NPC136913	ZDKZHVNKFOXMND-XVYDVKMFSA-N	n.a.	n.a.	6431022	166.1	-1.67	2.012	2.557	2.0	0.0	26.3	0.0	2.0	InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1	ZDKZHVNKFOXMND-XVYDVKMFSA-N	C[C@H]1CC[C@H]2C(=COC(=O)[C@@H]12)C
NPC136920	VAEBJJRRTFBWLJ-FFVWWAJESA-N	n.a.	n.a.	101767305	814.36	-3.549	3.412	4.956	13.0	5.0	193.97	5.0	14.0	InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10-,17-11-/t25-,26+,27?,28?,31+,32+,34?,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1	VAEBJJRRTFBWLJ-FFVWWAJESA-N	C[C@H]1C[C@@H]2[C@]3([C@H]1OC(=O)/C=C\C=C/[C@H](C1CCC(CC1)C[C@](C)([C@@]1([C@@H]4[C@@H](C)[C@]52C([C@H]2[C@@](CO)([C@H]3O)O2)[C@H]1O[C@](c1ccccc1)(O4)O5)O)O)OC(=O)c1ccccc1)O
NPC136923	JBMHEOBXOQXYCN-FADUUMCWSA-N	n.a.	n.a.	n.a.	956.5	-3.271	1.756	0.873	19.0	11.0	312.05	11.0	8.0	InChI=1S/C48H76O19/c1-19(2)22-10-15-48(16-20(3)29-23(30(22)48)8-9-26-45(5)14-12-28(50)47(7,43(59)60)27(45)11-13-46(26,29)6)44(61)67-42-37(57)34(54)32(52)25(65-42)18-62-40-38(58)35(55)39(24(17-49)64-40)66-41-36(56)33(53)31(51)21(4)63-41/h20-42,49-58H,1,8-18H2,2-7H3,(H,59,60)/t20-,21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45+,46+,47-,48-/m0/s1	JBMHEOBXOQXYCN-FADUUMCWSA-N	C=C(C)[C@@H]1CC[C@@]2(C[C@H](C)[C@@H]3[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H]([C@](C)([C@H]5CC[C@@]34C)C(=O)O)O)[C@H]12)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC136924	Naamidine H	5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione	CHEMBL399527	23634515	493.2	-5.005	2.822	2.585	11.0	2.0	130.74	8.0	4.0	InChI=1S/C25H27N5O6/c1-29-18(11-15-12-19(35-4)21(31)20(13-15)36-5)17(10-14-6-8-16(34-3)9-7-14)26-24(29)27-22-23(32)30(2)25(33)28-22/h6-9,12-13,31H,10-11H2,1-5H3,(H,26,27,28,33)	ADZJHBDSFDCAED-UHFFFAOYSA-N	COc1ccc(cc1)Cc1nc(n(c1Cc1cc(OC)c(c(c1)OC)O)C)N=C1N=C(N(C1=O)C)O
NPC136928	OYBHJKDJMRMSLX-UHFFFAOYSA-N	n.a.	n.a.	42608170	204.19	-6.365	4.601	4.768	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-11-6-7-12-13(10)14(2,3)8-5-9-15(11,12)4/h11-13H,1,5-9H2,2-4H3	OYBHJKDJMRMSLX-UHFFFAOYSA-N	C=C1C2CCC3C1C(C)(C)CCCC23C
NPC136932	WSYMNFBVLKNIMC-QKMNUUQDSA-N	n.a.	n.a.	11551288	306.26	-4.084	4.354	4.642	2.0	2.0	40.46	2.0	3.0	InChI=1S/C20H34O2/c1-18(2)9-5-10-20(4)15-8-11-19(3,17(22)13-21)12-14(15)6-7-16(18)20/h12,15-17,21-22H,5-11,13H2,1-4H3/t15-,16-,17-,19+,20+/m1/s1	WSYMNFBVLKNIMC-QKMNUUQDSA-N	CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C3CC[C@H]12)[C@@H](CO)O
NPC136951	4-[(2'-O-Acetyl-Alpha-L-Rhamnosyloxy)Benzyl]Isothiocyanate	[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxan-3-yl] acetate	CHEMBL1223891	46933086	353.09	-3.51	1.127	2.487	7.0	2.0	97.58	6.0	2.0	InChI=1S/C16H19NO6S/c1-9-13(19)14(20)15(22-10(2)18)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1	NHFOSXIOFJJQTP-FSDJSFAOSA-N	S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O
NPC136955	YAQRKKHRLWWZGG-IBEHDNSVSA-N	n.a.	n.a.	11972388	360.14	-0.735	-1.19	-1.502	9.0	6.0	149.07	7.0	2.0	InChI=1S/C16H24O9/c1-23-11-4-8(9(5-17)6-18)2-3-10(11)24-16-15(22)14(21)13(20)12(7-19)25-16/h2-4,9,12-22H,5-7H2,1H3/t12-,13-,14+,15-,16-/m1/s1	YAQRKKHRLWWZGG-IBEHDNSVSA-N	COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(CO)CO
NPC136959	VAQKJJARDZAMHA-RPXCLGBVSA-N	n.a.	n.a.	14286763	402.15	-1.345	-1.004	-0.694	10.0	6.0	158.3	6.0	3.0	InChI=1S/C30H48O3/c1-20(18-31)8-7-9-21(19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h8,10,19,21-23,25-26,31,33H,7,9,11-18H2,1-6H3/b20-8-/t21-,22+,23+,25+,26+,28-,29+,30-/m1/s1	VAQKJJARDZAMHA-RPXCLGBVSA-N	C/C(=C/CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O)/CO
NPC13696	5-[(S)-Amino(Carboxy)Methyl]-2-Hydroxybenzoic Acid	5-[(S)-amino(carboxy)methyl]-2-hydroxybenzoic acid	CHEMBL128772	5311460	211.05	-2.492	1.666	-1.145	6.0	5.0	120.85	3.0	1.0	InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-6(11)5(3-4)8(12)13/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1	CHZBCZTXSTWCIG-ZETCQYMHSA-N	N[C@@H](c1ccc(c(c1)C(=O)O)O)C(=O)O
NPC136962	(6R,7R,8R)-Goniodiol-7-Monoacetate	[(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate	CHEMBL454527	126414	276.1	-1.964	1.145	1.339	5.0	1.0	72.83	5.0	2.0	InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1	ZBNYDADZMLZTAX-YUELXQCFSA-N	CC(=O)O[C@@H]([C@H]1CC=CC(=O)O1)[C@@H](c1ccccc1)O
NPC136983	PTDXNVRQLVXJTB-ALLIFDDBSA-N	n.a.	n.a.	101369114	314.09	-2.352	0.948	1.071	5.0	2.0	83.83	1.0	3.0	InChI=1S/C15H19ClO5/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h8,10-13,17-18,20H,1,3-5H2,2H3/t8-,10-,11-,12+,13+,15-/m0/s1	PTDXNVRQLVXJTB-ALLIFDDBSA-N	C=C1C[C@@H]([C@@H]2[C@@H]([C@H]3C(=C(C[C@@H]13)O)C)OC(=O)[C@@]2(CCl)O)O
NPC136991	WMUCAJUQTYPNME-KNZBAOOQSA-N	n.a.	n.a.	n.a.	788.4	-4.019	3.576	3.763	14.0	4.0	220.26	6.0	5.0	InChI=1S/C42H60O14/c1-23-9-11-29-39(3)13-7-15-41(29,5)27(23)19-53-33(35(47)48)25(17-31(43)44)37(51)56-22-40(4)14-8-16-42(6)28(24(2)10-12-30(40)42)20-54-34(36(49)50)26(18-32(45)46)38(52)55-21-39/h25-30,33-34H,1-2,7-22H2,3-6H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t25-,26+,27-,28-,29-,30-,33+,34+,39-,40-,41+,42+/m0/s1	WMUCAJUQTYPNME-KNZBAOOQSA-N	C=C1CC[C@H]2[C@@]3(C)CCC[C@]2(C)[C@H]1CO[C@H]([C@H](CC(=O)O)C(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](CO[C@H]([C@@H](CC(=O)O)C(=O)OC3)C(=O)O)C(=C)CC[C@@H]12)C(=O)O
NPC136994	Cryptochinone B	(3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione	CHEMBL1223741	46939684	300.1	-3.656	1.862	2.176	5.0	1.0	72.83	1.0	4.0	InChI=1S/C17H16O5/c18-11-7-13(9-4-2-1-3-5-9)21-14-8-12(19)17-10(16(11)14)6-15(20)22-17/h1-5,10,12-13,17,19H,6-8H2/t10-,12-,13-,17-/m0/s1	LCYOEQRSFIXYFW-PYERRIOISA-N	c1ccc(cc1)[C@@H]1CC(=O)C2=C(C[C@@H]([C@@H]3[C@H]2CC(=O)O3)O)O1
NPC136996	Decane	decane	CHEMBL134537	15600	142.17	-5.72	4.411	5.668	0.0	0.0	0.0	7.0	0.0	InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3	DIOQZVSQGTUSAI-UHFFFAOYSA-N	CCCCCCCCCC
NPC137001	VKWMXDFMNSNJER-HEZIKDLRSA-N	n.a.	n.a.	n.a.	776.23	-4.511	2.5	2.485	16.0	11.0	272.59	10.0	7.0	InChI=1S/C40H40O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-9-5-20(6-10-25)38-30(21-13-23(44)15-24(45)14-21)31-26(53-38)11-19(2-1-18-3-7-22(43)8-4-18)12-27(31)54-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,32-37,39-51H,16-17H2/b2-1+/t28-,29-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1	VKWMXDFMNSNJER-HEZIKDLRSA-N	C(=C\c1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c(c1cc(cc(c1)O)O)c(c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)o2)/c1ccc(cc1)O
NPC137004	Chamaeliroside B	(2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL2088128	70684845	922.51	-2.608	2.101	0.772	19.0	13.0	318.37	13.0	7.0	InChI=1S/C45H78O19/c1-17(2)40(64-42-38(57)34(53)31(50)19(4)60-42)27(49)11-18(3)30-26(48)14-23-21-13-25(47)24-12-20(7-9-44(24,5)22(21)8-10-45(23,30)6)61-43-39(58)36(55)33(52)29(63-43)16-59-41-37(56)35(54)32(51)28(15-46)62-41/h17-43,46-58H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,45+/m1/s1	JSIAZKJRGUBWPC-RRGAOSSJSA-N	CC(C)[C@@H]([C@@H](C[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3C[C@H]([C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O
NPC137005	CGPKANWKMHFSHL-UHFFFAOYSA-N	n.a.	n.a.	85765612	458.34	-3.69	4.83	10.191	4.0	2.0	70.67	19.0	2.0	InChI=1S/C29H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23-27(32)29-26(31)21-24(30)22-28(29)33-25/h21-23,30-31H,2-20H2,1H3	CGPKANWKMHFSHL-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(cc(cc2o1)O)O
NPC13701	PATADSNGNXIWLE-AUPYISFQSA-N	n.a.	n.a.	102318050	618.47	-4.015	3.663	4.971	9.0	6.0	156.91	29.0	1.0	InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-28,30-37,39-41H,2-26H2,1H3/t27-,28-,30-,31-,32+,33+,34+/m1/s1	PATADSNGNXIWLE-AUPYISFQSA-N	C[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC137026	MARJZNJEWWKEKF-CZGNIMDHSA-N	n.a.	n.a.	n.a.	332.2	-4.25	3.453	4.699	4.0	3.0	77.76	1.0	3.0	InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3/t16-,19+,20-,21-/m0/s1	MARJZNJEWWKEKF-CZGNIMDHSA-N	C[C@]12c3ccc4c(c3[C@H]3N(C)[C@@H]2c2cc5c(cc2C[C@@H]1O3)OCO5)OCO4
NPC137027	QEQHVGFOGHYBSV-XBZSYFKRSA-N	n.a.	n.a.	n.a.	546.36	-4.736	3.521	3.898	7.0	3.0	113.29	4.0	5.0	InChI=1S/C32H50O7/c1-18-11-14-32(26(36)39-8)16-15-28(3)19(23(32)31(18,6)37)9-10-21-27(2)17-20(33)24(34)30(5,25(35)38-7)22(27)12-13-29(21,28)4/h9,18,20-24,33-34,37H,10-17H2,1-8H3/t18-,20-,21-,22-,23-,24+,27-,28-,29-,30-,31-,32+/m1/s1	QEQHVGFOGHYBSV-XBZSYFKRSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)([C@@H]5CC[C@@]34C)C(=O)OC)O)O)[C@@H]2[C@]1(C)O)C(=O)OC
NPC137031	CHGSKJMRTUWQRQ-JTAQILMUSA-N	n.a.	n.a.	15834303	436.21	-4.182	1.922	2.107	8.0	0.0	97.36	3.0	5.0	InChI=1S/C23H32O8/c1-13(24)30-21(4)17(25)15-16-19(2,18(26)29-15)7-6-8-20(16,3)23(21)10-9-22(31-23)11-14(27-5)28-12-22/h14-16H,6-12H2,1-5H3/t14-,15+,16+,19+,20+,21+,22-,23+/m1/s1	CHGSKJMRTUWQRQ-JTAQILMUSA-N	CC(=O)O[C@@]1(C)C(=O)[C@@H]2[C@H]3[C@](C)(CCC[C@]3(C)[C@]31CC[C@]1(C[C@H](OC)OC1)O3)C(=O)O2
NPC137037	NURSGIAVBMONQM-SUAJRYRMSA-N	n.a.	n.a.	101843550	508.29	-2.606	0.967	0.932	11.0	7.0	178.53	8.0	3.0	InChI=1S/C24H44O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h11-23,25-31H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1	NURSGIAVBMONQM-SUAJRYRMSA-N	C[C@@H]1C[C@@H](CC(C)(C)[C@H]1CC[C@@H](C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O
NPC137050	Acetic Acid Methyl Ester	methyl acetate	CHEMBL14079	6584	74.04	0.691	0.148	0.113	2.0	0.0	26.3	1.0	0.0	InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3	KXKVLQRXCPHEJC-UHFFFAOYSA-N	CC(=O)OC
NPC137053	IQSFEAHJUMVILC-UIQGJUIRSA-N	n.a.	n.a.	95566222	370.19	-3.006	2.02	2.533	6.0	2.0	78.87	4.0	4.0	InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h4-7,12-14,18H,3,8-11H2,1-2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14-,18-,21+/m0/s1	IQSFEAHJUMVILC-UIQGJUIRSA-N	CC[C@H]1CN2CC[C@@]3(c4ccccc4N=C3O)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)O
NPC137062	Velutin	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one	CHEMBL508292	5464381	314.08	-3.856	2.835	3.574	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3	ROCUOVBWAWAQFD-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)O
NPC137072	HORZOECJYCGUOG-UHVFENMYSA-N	n.a.	n.a.	91668422	504.35	-3.641	2.735	3.256	6.0	5.0	118.22	2.0	5.0	InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1	HORZOECJYCGUOG-UHVFENMYSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5[C@@H](C[C@@]34C)O)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC137074	PLGXEPHZCXBYLP-ZIAGYGMSSA-N	n.a.	n.a.	12313000	327.15	-1.62	2.315	0.61	5.0	2.0	62.16	2.0	4.0	InChI=1S/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m1/s1	PLGXEPHZCXBYLP-ZIAGYGMSSA-N	CN1[C@@H]2Cc3ccc(c(c3[C@H]1Cc1cc(c(cc21)O)OC)O)OC
NPC137078	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	n.a.	n.a.	121336	295.12	-2.103	1.659	1.932	4.0	0.0	38.77	0.0	5.0	InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/p+1/t13-/m0/s1	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C[NH+]1CCc2cc3c(c4c2[C@@H]1CC14C=CC(=O)C=C1)OCO3
NPC137096	Phenylephrine	3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol	CHEMBL1215	6041	167.09	-2.876	-0.028	-0.168	3.0	3.0	52.49	3.0	1.0	InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1	SONNWYBIRXJNDC-VIFPVBQESA-N	CNC[C@@H](c1cccc(c1)O)O
NPC137098	VQYWPFJBVAHLLO-GDLZYMKVSA-N	n.a.	n.a.	442184	636.28	-6.969	3.937	6.619	9.0	0.0	80.21	5.0	8.0	InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1	VQYWPFJBVAHLLO-GDLZYMKVSA-N	CN1CCc2cc(c(c3c2[C@H]1Cc1ccc(c(c1OC)Oc1ccc(cc1)CC1=NCCc2cc(c(cc12)O3)OC)OC)OC)OC
NPC13710	UUDZDKPKXAEKLA-YHLOYHKPSA-N	n.a.	CHEMBL447760	10031398	594.23	-3.572	0.019	0.531	13.0	4.0	195.35	10.0	4.0	InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1	UUDZDKPKXAEKLA-YHLOYHKPSA-N	C/C(=C\C=C\[C@]1(C)[C@@H]2CC[C@]3(CC=C(CC[C@]23OC(=O)C)C(=O)OC)C(=O)O1)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC137100	5-[4-Hydroxy-2-(4-Hydroxyphenyl)-6-[(E)-2-(4-Hydroxyphenyl)Ethenyl]-1-Benzofuran-3-Yl]Benzene-1,3-Diol	5-[4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol	CHEMBL3593481	636473	452.13	-3.707	3.86	5.792	6.0	5.0	114.29	4.0	5.0	InChI=1S/C28H20O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,29-33H/b2-1+	PKURHFYJMWBEEX-OWOJBTEDSA-N	Oc1ccc(cc1)/C=C/c1cc(O)c2c(c1)oc(c2c1cc(O)cc(c1)O)c1ccc(cc1)O
NPC137104	Effusanin D	n.a.	CHEMBL521396	44585547	448.21	-3.871	1.281	1.53	8.0	2.0	119.36	5.0	6.0	InChI=1S/C24H32O8/c1-12-15-5-6-16-22-11-31-24(29,23(16,9-15)19(12)27)20(28)18(22)21(4,10-30-13(2)25)8-7-17(22)32-14(3)26/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21+,22-,23+,24-/m1/s1	IYWHJYKWKCMAGI-LTDHTRFUSA-N	C=C1[C@@H]2CC[C@H]3[C@]45CO[C@]([C@H]([C@@H]5[C@@](C)(CC[C@@H]4OC(=O)C)COC(=O)C)O)([C@]3(C2)C1=O)O
NPC137106	USBLWLBBDROWFR-CENUTXNQSA-N	n.a.	n.a.	11968853	568.14	-4.173	-0.26	-0.295	15.0	8.0	238.2	6.0	5.0	InChI=1S/C25H28O15/c1-35-11-3-2-9(27)15-19(31)16-12(38-23(11)15)4-8(26)5-13(16)39-25-22(34)20(32)18(30)14(40-25)7-37-24-21(33)17(29)10(28)6-36-24/h2-5,10,14,17-18,20-22,24-30,32-34H,6-7H2,1H3/t10-,14-,17+,18-,20+,21-,22-,24+,25-/m1/s1	USBLWLBBDROWFR-CENUTXNQSA-N	COc1ccc(c2c(=O)c3c(cc(cc3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O)O)oc12)O
NPC137113	DSSBTLQJLSPXEW-YUTCNCBUSA-N	n.a.	n.a.	n.a.	268.24	-4.195	4.341	5.678	2.0	0.0	26.3	14.0	0.0	InChI=1S/C14H22O/c1-10(2)13-5-4-11(3)14(13)8-6-12(15)7-9-14/h6,8,10-11,13H,4-5,7,9H2,1-3H3/t11-,13+,14-/m0/s1	DSSBTLQJLSPXEW-YUTCNCBUSA-N	CC(C)[C@H]1CC[C@H](C)[C@]21C=CC(=O)CC2
NPC137115	QWCNQXNAFCBLLV-GXDHUFHOSA-N	n.a.	n.a.	5283263	260.18	-4.282	3.881	4.158	2.0	2.0	40.46	8.0	0.0	InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+	QWCNQXNAFCBLLV-GXDHUFHOSA-N	CCCCCCC/C=C/C(C#CC#CC(C=C)O)O
NPC137125	Vitrofolal F	3,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde	CHEMBL486413	11013229	340.09	-4.128	2.751	3.771	6.0	3.0	96.22	4.0	3.0	InChI=1S/C19H16O6/c1-24-16-6-10(3-4-14(16)21)18-13-8-15(22)17(25-2)7-11(13)5-12(9-20)19(18)23/h3-9,21-23H,1-2H3	FEHGMZDBZVCEBR-UHFFFAOYSA-N	COc1cc(ccc1O)c1c2cc(c(cc2cc(C=O)c1O)OC)O
NPC137136	ZQEKBPUAGJKEQO-FMLONHBLSA-N	n.a.	n.a.	13787750	1080.54	-2.519	0.673	-0.515	24.0	14.0	375.52	12.0	10.0	InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49-,50+,51-/m1/s1	ZQEKBPUAGJKEQO-FMLONHBLSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5C[C@H]([C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1
NPC137138	QVSVHUPBAYBNPB-VJKXATHLSA-N	n.a.	n.a.	n.a.	362.17	-3.115	1.603	2.051	6.0	2.0	93.06	1.0	3.0	InChI=1S/C20H26O6/c1-10(2)20(24)9-13-5-6-15(26-19(20)23)11(3)7-16-17(14(21)8-13)12(4)18(22)25-16/h5,7,10,14-17,21,24H,4,6,8-9H2,1-3H3/b11-7-,13-5-/t14-,15+,16-,17-,20-/m1/s1	QVSVHUPBAYBNPB-VJKXATHLSA-N	CC(C)[C@@]1(CC2=CC[C@@H](/C(=C\[C@@H]3[C@H](C(=C)C(=O)O3)[C@@H](C2)O)/C)OC1=O)O
NPC137143	QQKZQCZZXKSVPR-FBOARDCRSA-N	n.a.	n.a.	24883561	204.19	-5.422	4.771	4.958	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13?,15?/m1/s1	QQKZQCZZXKSVPR-FBOARDCRSA-N	C[C@@H]1CCC23C[C@@H]1C(C)(C)C3CCC2=C
NPC137153	SOANVOIJXGSERP-UHFFFAOYSA-N	n.a.	n.a.	26479	208.12	-2.505	2.417	1.915	4.0	1.0	41.57	4.0	1.0	InChI=1S/C11H16N2O2/c1-8-5-6-9(15-11(14)12-2)7-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)	SOANVOIJXGSERP-UHFFFAOYSA-N	Cc1ccc(cc1N(C)C)OC(=NC)O
NPC137157	KPDOJFFZKAUIOE-ARHCZKNDSA-N	n.a.	n.a.	n.a.	514.22	-4.792	1.966	3.193	9.0	0.0	121.64	3.0	6.0	InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17-,19-,21-,22+,25-,26-,27+,28+/m1/s1	KPDOJFFZKAUIOE-ARHCZKNDSA-N	CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5[C@@]34O5)[C@@]12C
NPC137167	CPTCHGRDJMOIJZ-XHTKMIFXSA-N	n.a.	n.a.	51051617	400.37	-6.615	7.198	8.071	1.0	0.0	17.07	5.0	4.0	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,18-21,23-26,29H,7-12,14-17H2,1-6H3/t19-,20-,21?,23+,24-,25+,26+,27+,28-/m1/s1	CPTCHGRDJMOIJZ-XHTKMIFXSA-N	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC137169	UUBHXYINEPOWQI-SZAMADJESA-N	n.a.	n.a.	23304586	388.21	-2.862	-0.268	0.376	8.0	5.0	136.68	5.0	2.0	InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13+,14-,15-,16+,18-,19-/m1/s1	UUBHXYINEPOWQI-SZAMADJESA-N	CC(=O)/C=C/[C@]1(C(C)(C)CCC[C@@]1(C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)O)O
NPC137172	7-(Benzo[D][1,3]Dioxol-5-Yl)-1-(Pyrrolidin-1-Yl)Hepta-2,4-Dien-1-One	(2E,4E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4-dien-1-one	CHEMBL3338703	10447462	299.15	-4.243	2.995	3.5	4.0	0.0	38.77	6.0	3.0	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2/b2-1+,8-4+	IODPUHWFWZSHCM-AIWOWGKTSA-N	O=C(N1CCCC1)/C=C/C=C/CCc1ccc2c(c1)OCO2
NPC137177	SCGNAXSXMSFZME-UHFFFAOYSA-N	n.a.	n.a.	5319537	348.12	-3.769	2.488	2.278	7.0	1.0	91.27	6.0	3.0	InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-17-15-11(7-8-23-15)14(21-3)10-5-6-13(20)25-16(10)17/h5-8,12,19H,9H2,1-4H3	SCGNAXSXMSFZME-UHFFFAOYSA-N	CC(C)(C(COc1c2c(cco2)c(c2ccc(=O)oc12)OC)O)OC
NPC137190	HKZIBACORRUGAC-VMYDIJRHSA-N	n.a.	n.a.	n.a.	724.18	-4.272	2.97	4.795	14.0	6.0	222.65	11.0	6.0	InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/t20-,33-,36+,38+,39-/m0/s1	HKZIBACORRUGAC-VMYDIJRHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)OC(=O)C=Cc1ccc(cc1)O)OC(=O)C=Cc1ccc(cc1)O)O
NPC137201	CVUAHQAQHICPSF-UHFFFAOYSA-N	n.a.	n.a.	161716	164.12	-3.878	3.8	3.716	1.0	0.0	9.23	2.0	1.0	InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3	CVUAHQAQHICPSF-UHFFFAOYSA-N	CC(C)c1cc(C)ccc1OC
NPC137211	HHMGKCVCAMWORU-BVLUOJBOSA-N	n.a.	n.a.	n.a.	376.15	-2.814	1.49	2.35	7.0	2.0	106.2	3.0	4.0	InChI=1S/C20H24O7/c1-5-8(2)17(21)25-11-6-10-14-12(26-19(10)23)7-20(4,24)15(14)16-13(11)9(3)18(22)27-16/h5,9,11-13,15-16,24H,6-7H2,1-4H3/b8-5+/t9-,11-,12+,13-,15+,16+,20-/m1/s1	HHMGKCVCAMWORU-BVLUOJBOSA-N	C/C=C(\C)/C(=O)O[C@@H]1CC2=C3[C@H](C[C@](C)([C@@H]3[C@@H]3[C@@H]1[C@@H](C)C(=O)O3)O)OC2=O
NPC137221	FJOICZBWYBGOOZ-PPOCTZHHSA-N	n.a.	n.a.	5321070	764.47	-3.945	3.052	2.784	12.0	8.0	198.76	7.0	7.0	InChI=1S/C42H68O12/c1-22-29(46)34(54-35-32(49)31(48)30(47)25(19-43)52-35)33(50)36(51-22)53-28-11-12-38(4)26(39(28,5)20-44)10-13-41(7)27(38)9-8-23-24-18-37(2,3)14-16-42(24,21-45)17-15-40(23,41)6/h8-9,22,25-36,43-50H,10-21H2,1-7H3/t22-,25-,26?,27?,28?,29+,30-,31+,32-,33-,34+,35+,36+,38?,39?,40?,41?,42?/m1/s1	FJOICZBWYBGOOZ-PPOCTZHHSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC1CCC2(C)C(CCC3(C)C2C=CC2=C4CC(C)(C)CCC4(CCC32C)CO)C1(C)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC137232	Ohioensin F	n.a.	CHEMBL403094	25033124	388.09	-3.645	1.321	2.295	6.0	3.0	104.06	0.0	6.0	InChI=1S/C23H16O6/c24-10-5-6-11-12(7-10)22-21-20-18(11)14(25)8-15(26)19(20)16(27)9-23(21,28)13-3-1-2-4-17(13)29-22/h1-8,21-22,24-26,28H,9H2/t21-,22-,23-/m0/s1	CJDAIJHZTKDLTJ-VABKMULXSA-N	c1ccc2c(c1)[C@]1(CC(=O)c3c(cc(c4-c5ccc(cc5[C@@H]([C@@H]1c34)O2)O)O)O)O
NPC137240	GERKMQPROLJADS-KRLPWGDMSA-N	n.a.	n.a.	n.a.	458.19	-3.15	1.589	2.614	8.0	1.0	116.2	7.0	2.0	InChI=1S/C25H30O8/c1-7-14(4)23(28)32-20-17(22(26)27)11-9-10-13(3)12-18-19(16(6)25(30)31-18)21(20)33-24(29)15(5)8-2/h7-8,11-12,18-21H,6,9-10H2,1-5H3,(H,26,27)/b13-12-,14-7-,15-8-,17-11+/t18-,19+,20+,21+/m1/s1	GERKMQPROLJADS-KRLPWGDMSA-N	C/C=C(/C)\C(=O)O[C@H]1/C(=C\CC/C(=C\[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H]1OC(=O)/C(=C\C)/C)/C)/C(=O)O
NPC137248	OWVPCCBUUZGWRY-RQDDPAMMSA-N	n.a.	n.a.	n.a.	456.4	-7.169	6.126	8.688	2.0	0.0	26.3	7.0	4.0	InChI=1S/C31H52O2/c1-20(2)21(3)9-10-22(4)26-14-17-31(8)28-12-11-24-19-25(33-23(5)32)13-16-29(24,6)27(28)15-18-30(26,31)7/h15,20-22,24-26,28H,9-14,16-19H2,1-8H3/t21-,22+,24-,25-,26+,28+,29-,30+,31-/m0/s1	OWVPCCBUUZGWRY-RQDDPAMMSA-N	CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(=O)C
NPC137251	IJYCNXHMGBWEQM-MTDAPLEYSA-N	n.a.	n.a.	n.a.	1104.57	-3.121	1.433	1.679	23.0	14.0	374.13	11.0	9.0	InChI=1S/C54H88O23/c1-21-29(57)32(60)37(65)45(70-21)75-40-34(62)31(59)25(19-55)72-47(40)76-41-36(64)35(63)39(44(68)69)74-48(41)73-28-13-14-51(6)26(52(28,7)20-56)12-15-54(9)27(51)11-10-23-24-18-49(3,4)43(42(67)50(24,5)16-17-53(23,54)8)77-46-38(66)33(61)30(58)22(2)71-46/h10,21-22,24-43,45-48,55-67H,11-20H2,1-9H3,(H,68,69)/t21-,22-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41+,42+,43+,45-,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1	IJYCNXHMGBWEQM-MTDAPLEYSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)[C@@H]([C@H]([C@]4(C)CC[C@@]32C)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC137252	OLMIQOIPLQDJFU-KGLIPLIRSA-N	n.a.	n.a.	102322865	328.17	-5.505	4.319	4.724	4.0	1.0	47.92	6.0	3.0	InChI=1S/C20H24O4/c1-13(8-15-4-6-18(22-3)17(21)10-15)14(2)9-16-5-7-19-20(11-16)24-12-23-19/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m1/s1	OLMIQOIPLQDJFU-KGLIPLIRSA-N	C[C@H](Cc1ccc(c(c1)O)OC)[C@@H](C)Cc1ccc2c(c1)OCO2
NPC137260	KOWMJRJXZMEZLD-LPINMEDASA-N	n.a.	n.a.	12309695	418.16	-4.08	2.562	2.224	8.0	2.0	95.84	6.0	4.0	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m1/s1	KOWMJRJXZMEZLD-LPINMEDASA-N	COc1cc(cc(c1O)OC)[C@@H]1[C@@H]2CO[C@H](c3cc(c(c(c3)OC)O)OC)[C@@H]2CO1
NPC137262	BXENDTPSKAICGV-LKBUQDJMSA-N	n.a.	CHEMBL337029	72412	404.16	-3.637	4.401	5.63	5.0	1.0	68.9	1.0	5.0	InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1	BXENDTPSKAICGV-LKBUQDJMSA-N	C[C@@H]1[C@@H](C)Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@H]1O)c1ccccc1
NPC137264	5-Hydroxy-2-[2-(2-Hydroxyphenyl)Ethyl]Chromone	5-hydroxy-2-[2-(2-hydroxyphenyl)ethyl]chromen-4-one	CHEMBL479684	11822089	282.09	-3.159	3.073	3.535	4.0	2.0	70.67	3.0	3.0	InChI=1S/C17H14O4/c18-13-5-2-1-4-11(13)8-9-12-10-15(20)17-14(19)6-3-7-16(17)21-12/h1-7,10,18-19H,8-9H2	VJJIYNCAKZLESG-UHFFFAOYSA-N	c1ccc(c(c1)CCc1cc(=O)c2c(cccc2o1)O)O
NPC137294	Daurichromene C	(2R)-2-[(3E,6Z)-8-hydroxy-4,8-dimethylnona-3,6-dienyl]-2,7-dimethylchromen-5-ol	CHEMBL521071	10450086	342.22	-4.265	3.961	4.353	3.0	2.0	49.69	6.0	2.0	InChI=1S/C22H30O3/c1-16(8-6-11-21(3,4)24)9-7-12-22(5)13-10-18-19(23)14-17(2)15-20(18)25-22/h6,9-11,13-15,23-24H,7-8,12H2,1-5H3/b11-6-,16-9+/t22-/m1/s1	HNSJSAWPTOJTEL-MOAHZESKSA-N	C/C(=C\CC[C@]1(C)C=Cc2c(cc(C)cc2O1)O)/C/C=C\C(C)(C)O
NPC137295	Dictamdiol A	(1R,4R,6S,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one	CHEMBL404868	24799849	278.12	-2.239	0.871	1.217	5.0	1.0	76.74	1.0	3.0	InChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12+,13-,15+/m0/s1	XWGNIHFUPLLNBR-QMPIGLIWSA-N	O=C1O[C@@H](c2cocc2)[C@]2(C(=C(C)[C@H](CC2)O)[C@H]1O)C
NPC137296	4-Hydroxy-6-Methoxy-Gamma-7-Dimethyl-3-Oxo-Pthalansorbic Acid	(2E,4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhexa-2,4-dienoic acid	CHEMBL256762	44448288	318.11	-3.424	2.764	4.027	6.0	3.0	100.13	5.0	2.0	InChI=1S/C17H18O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4-5,7,20H,6,8H2,1-3H3,(H,18,19)/b7-5+,9-4+	CDBFUCVJNKRICB-PGWPIGLESA-N	COc1c(C/C=C(/C=C/C(=O)O)\C)c(O)c2c(c1C)COC2=O
NPC13730	DRWNUSMKXPQONR-TWGQIWQCSA-N	n.a.	n.a.	5358347	166.14	-2.84	2.492	2.886	1.0	0.0	9.23	4.0	1.0	InChI=1S/C11H18O/c1-2-12-10-6-9-11-7-4-3-5-8-11/h6-7,9H,2-5,8,10H2,1H3/b9-6-	DRWNUSMKXPQONR-TWGQIWQCSA-N	CCOC/C=C\C1=CCCCC1
NPC137302	AOJWKPQIUREKNP-UHFFFAOYSA-N	n.a.	n.a.	126339	252.11	-5.188	4.098	4.14	6.0	0.0	86.28	3.0	1.0	InChI=1S/C12H16N2O4/c1-7-6-9(12(3,4)5)11(14(17)18)8(2)10(7)13(15)16/h6H,1-5H3	AOJWKPQIUREKNP-UHFFFAOYSA-N	Cc1cc(c(c(C)c1N(=O)=O)N(=O)=O)C(C)(C)C
NPC137309	KAGUESUDHDXNCN-PEPZGXQESA-N	n.a.	n.a.	5352708	166.08	-4.597	3.0	4.572	0.0	0.0	0.0	1.0	0.0	InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4-,7-5-	KAGUESUDHDXNCN-PEPZGXQESA-N	C=C/C=C\C#CC#CC#C/C=C\C
NPC137315	3,3-Dimethyl-2,4-Dihydrobenzo[G]Chromene-5,10-Dione	3,3-dimethyl-2,4-dihydrobenzo[g]chromene-5,10-dione	CHEMBL511007	178515	242.09	-4.201	2.221	2.64	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H14O3/c1-15(2)7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-8-15/h3-6H,7-8H2,1-2H3	ULXYWPKYMYLJBG-UHFFFAOYSA-N	O=C1C2=C(OCC(C2)(C)C)C(=O)c2c1cccc2
NPC137320	CQAZVEHOHSEEFJ-JINTWNKASA-N	n.a.	n.a.	n.a.	322.25	-4.148	3.105	2.452	3.0	2.0	57.53	5.0	2.0	InChI=1S/C20H34O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h9,14,16-17,21,23H,5-8,10-13H2,1-4H3/b15-9+/t16-,17-,18-,19-,20-/m1/s1	CQAZVEHOHSEEFJ-JINTWNKASA-N	C/C(=C\CO)/CC[C@@H]1[C@]2(C)CCC[C@](C)(C=O)[C@H]2CC[C@@]1(C)O
NPC137323	KULWEPZCKNERAS-UHFFFAOYSA-N	n.a.	n.a.	n.a.	350.21	-2.755	1.409	0.84	5.0	4.0	97.99	0.0	4.0	InChI=1S/C20H30O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3	KULWEPZCKNERAS-UHFFFAOYSA-N	C=C1C2C(C(C3C4(C)CCCC(C)(C)C4CC(C3(C1=O)C2O)O)O)O
NPC137324	TVGXKIINWDVATK-UHFFFAOYSA-N	n.a.	n.a.	n.a.	804.29	-0.539	5.278	11.615	10.0	2.0	137.8	6.0	9.0	InChI=1S/C50H44O10/c1-25(2)9-13-29-41(51)39-43(53)33(23-55-47(39)31-17-19-49(5,6)59-45(29)31)27-11-15-35-37(21-27)58-38-22-28(12-16-36(38)57-35)34-24-56-48-32-18-20-50(7,8)60-46(32)30(14-10-26(3)4)42(52)40(48)44(34)54/h9-12,15-24,51-52H,13-14H2,1-8H3	TVGXKIINWDVATK-UHFFFAOYSA-N	CC(=CCc1c(c2c(=O)c(coc2c2C=CC(C)(C)Oc12)c1ccc2c(c1)Oc1cc(ccc1O2)c1coc2c3C=CC(C)(C)Oc3c(CC=C(C)C)c(c2c1=O)O)O)C
NPC137327	(3S,6S)-3-(Hydroxymethyl)-6-Isobutylpiperazine-2,5-Dione	(3S,6S)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione	CHEMBL1957405	57396597	200.12	-1.392	0.121	0.244	5.0	3.0	78.43	3.0	1.0	InChI=1S/C9H16N2O3/c1-5(2)3-6-8(13)11-7(4-12)9(14)10-6/h5-7,12H,3-4H2,1-2H3,(H,10,14)(H,11,13)/t6-,7-/m0/s1	ANLAGVXTPHOKLD-BQBZGAKWSA-N	CC(C)C[C@H]1C(=N[C@@H](CO)C(=N1)O)O
NPC137329	QKMXESBAFIKRAD-LPHDITAFSA-N	n.a.	n.a.	124210	602.22	-3.892	2.574	3.971	10.0	3.0	144.28	6.0	8.0	InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+,33+,34+/m1/s1	QKMXESBAFIKRAD-LPHDITAFSA-N	C=C(C)[C@]12[C@@H]([C@@H](C)[C@]34[C@@H]5C=C(C)C(=O)[C@]5([C@@H]([C@]5(CO)[C@H]([C@H]3[C@H]1O[C@@](c1ccccc1)(O2)O4)O5)O)O)OC(=O)c1ccccc1
NPC137345	(E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-Hydroperoxy-2-Hydroxy-6-Methylhept-4-En-2-Yl]-2-Methyloxolan-2-Yl]Oxolan-2-Yl]-5-Methyloxolan-2-Yl]-2-Methylhept-3-Ene-2,6-Diol	(E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol	CHEMBL64580	10896840	540.37	-3.652	2.692	3.622	8.0	4.0	117.84	11.0	3.0	InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27+,28+,29+,30+/m1/s1	QLFRXAKUUDRERJ-BOWISWASSA-N	CC(C)(/C=C/C[C@@](C)([C@H]1CC[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H]([C@](C)(C/C=C/C(C)(C)OO)O)O3)O2)O1)O)O
NPC137352	Angeloylgomisin H	n.a.	CHEMBL1092320	26204131	500.24	-4.925	3.484	3.906	8.0	1.0	92.68	8.0	3.0	InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1	ZSAUXCVJDYCLRS-XSIRQHFTSA-N	C/C=C(\C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)/C
NPC137367	DLKOUKNODPCIHZ-LRUJQQLNSA-N	n.a.	n.a.	101878852	311.15	-4.781	3.607	3.976	4.0	0.0	38.77	5.0	3.0	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1-,8-4-,9-5-	DLKOUKNODPCIHZ-LRUJQQLNSA-N	C(=C\C=C/C(=O)N1CCCCC1)\C=C/c1ccc2c(c1)OCO2
NPC137374	NQFGUCQJQIAICS-UHFFFAOYSA-N	n.a.	n.a.	24761004	302.15	-4.666	3.736	4.108	4.0	1.0	47.92	6.0	2.0	InChI=1S/C18H22O4/c1-12-14(9-16(21-3)10-17(12)19)6-5-13-7-8-15(20-2)11-18(13)22-4/h7-11,19H,5-6H2,1-4H3	NQFGUCQJQIAICS-UHFFFAOYSA-N	Cc1c(CCc2ccc(cc2OC)OC)cc(cc1O)OC
NPC137379	JKGFJKSBLHABGR-CFYYQMOZSA-N	n.a.	n.a.	10818732	732.25	-2.13	-0.22	-0.33	19.0	8.0	294.73	18.0	3.0	InChI=1S/C32H44O19/c1-15(34)48-20-11-32(44,10-18(36)24(20)39)30(43)51-31(2,12-22(37)46-4)13-23(38)47-7-5-6-16-8-17(35)28(19(9-16)45-3)50-29-27(42)26(41)25(40)21(14-33)49-29/h5-6,8-9,18,20-21,24-27,29,33,35-36,39-42,44H,7,10-14H2,1-4H3/b6-5+/t18-,20-,21-,24-,25-,26+,27-,29+,31+,32+/m1/s1	JKGFJKSBLHABGR-CFYYQMOZSA-N	CC(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O[C@@](C)(CC(=O)OC)CC(=O)OC/C=C/c1cc(c(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC137382	NTXXGPYGMQQSML-OWOJBTEDSA-N	n.a.	n.a.	5459018	344.2	-3.578	3.579	5.182	4.0	4.0	80.92	1.0	3.0	InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+	NTXXGPYGMQQSML-OWOJBTEDSA-N	C(=C\c1ccc2c(c1)OC(CO)C(c1ccc(c(c1)O)O)O2)/C=O
NPC13739	OTKPGLYYTBWCFA-NCETYUCASA-N	n.a.	n.a.	101665618	238.16	-2.452	2.06	1.78	3.0	0.0	43.37	6.0	1.0	InChI=1S/C14H22O3/c1-4-5-6-9-14(2)11(7-8-12(14)15)10-13(16)17-3/h5-6,11H,4,7-10H2,1-3H3/b6-5-/t11-,14-/m0/s1	OTKPGLYYTBWCFA-NCETYUCASA-N	CC/C=C\C[C@@]1(C)[C@@H](CCC1=O)CC(=O)OC
NPC137394	FEQSYBHDHIPRKS-RUTNLTKFSA-N	n.a.	n.a.	5319807	554.24	-3.049	0.59	0.846	12.0	6.0	176.76	13.0	3.0	InChI=1S/C33H44O16/c1-42-19-6-4-15(10-21(19)43-2)8-17-13-45-31(41)18(17)9-16-5-7-20(22(11-16)44-3)47-33-30(40)28(38)26(36)24(49-33)14-46-32-29(39)27(37)25(35)23(12-34)48-32/h4-7,10-11,17-18,23-30,32-40H,8-9,12-14H2,1-3H3/t17?,18?,23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1	FEQSYBHDHIPRKS-RUTNLTKFSA-N	COc1ccc(CC2COC(=O)C2Cc2ccc(c(c2)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)cc1OC
NPC137396	3-Ethyl-2,5-Dihydroxycyclohexa-2,5-Diene-1,4-Dione	3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione	CHEMBL222173	821411	168.04	-1.375	0.576	1.179	4.0	4.0	80.92	1.0	1.0	InChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3	WJSQCAWGGRFZJK-UHFFFAOYSA-N	CCC1=C(C(=O)C=C(C1=O)O)O
NPC137399	GLNRAZLQBMAROT-UHFFFAOYSA-N	n.a.	n.a.	442536	193.07	-1.494	0.581	0.406	4.0	0.0	55.73	1.0	2.0	InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3	GLNRAZLQBMAROT-UHFFFAOYSA-N	CC1C(=C2CCOC(=O)C2=CN1)C=O
NPC137416	(5beta,9alpha,10alpha,13S)-19-[(4-Hydroxy-trans-cinnamoyl)oxy]labd-8(20)-en-15-oic acid	(3S)-5-[(1R,4aS,5S,8aS)-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid	n.a.	11554552	468.29	-4.437	4.493	6.299	5.0	2.0	83.83	10.0	3.0	InChI=1S/C29H40O5/c1-20(18-26(31)32)6-13-24-21(2)7-14-25-28(3,16-5-17-29(24,25)4)19-34-27(33)15-10-22-8-11-23(30)12-9-22/h8-12,15,20,24-25,30H,2,5-7,13-14,16-19H2,1,3-4H3,(H,31,32)/b15-10+/t20-,24+,25+,28+,29-/m0/s1	YCHBREPSJXLSOJ-HAFCEMPDSA-N	C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)COC(=O)/C=C/C3=CC=C(C=C3)O)C)CC(=O)O
NPC137419	Aconitic Acid	(E)-prop-1-ene-1,2,3-tricarboxylic acid	CHEMBL153658	444212	174.02	-0.291	2.563	-0.296	6.0	3.0	111.9	4.0	0.0	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+	GTZCVFVGUGFEME-HNQUOIGGSA-N	C(=C(\CC(=O)O)/C(=O)O)\C(=O)O
NPC137425	PPIGBNGNZIHMKM-QCDZKIFESA-N	n.a.	n.a.	n.a.	220.06	-3.285	2.41	2.934	2.0	0.0	26.3	3.0	0.0	InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h5,8,10H,1-3H3/b10-8-,11-5-	PPIGBNGNZIHMKM-QCDZKIFESA-N	CC(=C=C=CC#C/C=C\C(=O)OC)SC
NPC137427	Hexahydrocurcumin	5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one	CHEMBL479650	5318039	374.17	-3.236	2.263	1.829	6.0	3.0	96.22	10.0	2.0	InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3	RSAHICAPUYTWHW-UHFFFAOYSA-N	COc1cc(CCC(CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1O
NPC137430	WABUTQVFTQIDOH-YCPIXCPXSA-N	n.a.	CHEMBL129309	10455595	434.23	-3.787	2.603	2.301	7.0	2.0	110.13	4.0	3.0	InChI=1S/C24H34O7/c1-11-16(27)8-9-24(7)18(11)20(29)15-10-17(28)12(2)19(23(15,5)6)21(30-13(3)25)22(24)31-14(4)26/h15-16,18,20-22,27,29H,1,8-10H2,2-7H3/t15-,16-,18-,20+,21+,22-,24+/m0/s1	WABUTQVFTQIDOH-YCPIXCPXSA-N	CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)C(=O)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)O)O
NPC137441	FAQBWQCBGONEEW-VGBBEZPXSA-N	n.a.	n.a.	11464082	412.25	-3.346	0.348	1.11	7.0	5.0	127.45	2.0	4.0	InChI=1S/C22H36O7/c1-11(23)29-16-9-21-10-19(4,26)12(17(21)25)6-7-13(21)20(5,27)14-8-15(24)18(2,3)22(14,16)28/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1	FAQBWQCBGONEEW-VGBBEZPXSA-N	CC(=O)O[C@@H]1C[C@]23C[C@](C)([C@H](CC[C@H]2[C@](C)([C@@H]2C[C@@H](C(C)(C)[C@@]12O)O)O)[C@H]3O)O
NPC137453	Oleandomycin	(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione	CHEMBL606258	72493	687.42	-4.283	3.576	3.415	13.0	3.0	165.98	6.0	4.0	InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1	RZPAKFUAFGMUPI-QESOVKLGSA-N	C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@H]([C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]([C@H](C)[C@H]1O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)O[C@H]1C[C@@H]([C@H]([C@H](C)O1)O)OC)O
NPC137462	Telocinobufagin	5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one	CHEMBL463273	259991	402.24	-3.581	1.597	2.107	5.0	3.0	90.9	1.0	5.0	InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1	PBSOJKPTQWWJJD-ZBDZJSKLSA-N	O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C
NPC137463	SBOVSSLXUHHHLZ-OFNKIYASSA-N	n.a.	n.a.	n.a.	458.17	-3.739	3.471	5.297	6.0	3.0	104.06	8.0	4.0	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/t20-,23+/m1/s1	SBOVSSLXUHHHLZ-OFNKIYASSA-N	c1ccc(cc1)C=C[C@@H](CCCC(=O)O)c1c(cc2c(C(=O)C[C@@H](c3ccccc3)O2)c1O)O
NPC137472	GHBKCPRDHLITSE-PLNGDYQASA-N	n.a.	n.a.	5364850	98.11	-2.845	3.596	2.897	0.0	0.0	0.0	2.0	0.0	InChI=1S/C7H14/c1-4-5-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4-	GHBKCPRDHLITSE-PLNGDYQASA-N	C/C=C\CC(C)C
NPC137478	VSAQSLOWFUCUJI-PCFFNNTQSA-N	n.a.	n.a.	5316315	348.19	-3.313	3.641	4.384	5.0	3.0	86.99	2.0	3.0	InChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1	VSAQSLOWFUCUJI-PCFFNNTQSA-N	C[C@]12CCC3C(CC=C4CC=CC(=O)[C@]34C)C1CCC2C1CO[C@@]2(C)C[C@@H]1OC(=O)C2CO
NPC13748	VTVARPTUBCBNJX-UJPOAAIJSA-N	n.a.	n.a.	11809239	316.12	-0.717	-1.885	-1.261	8.0	5.0	136.68	5.0	2.0	InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m1/s1	VTVARPTUBCBNJX-UJPOAAIJSA-N	C1=CC(C=CC1=O)(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC137480	JFJWMFPFMLRLMI-UHFFFAOYSA-N	n.a.	n.a.	9838995	292.02	-4.283	0.331	1.043	8.0	6.0	151.59	0.0	3.0	InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)	JFJWMFPFMLRLMI-UHFFFAOYSA-N	C1C(c2c3c(cc(c(c3O)O)O)c(=O)oc2C1=O)C(=O)O
NPC137482	WMQWOVNVLJJJIH-SLPKFZDGSA-N	n.a.	n.a.	n.a.	1078.56	-2.952	1.261	1.224	23.0	13.0	355.29	16.0	9.0	InChI=1S/C52H86O23/c1-21(20-67-46-40(62)38(60)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-41(63)37(59)34(56)23(3)68-47)43(65)44(32(19-55)72-49)73-48-42(64)39(61)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1	WMQWOVNVLJJJIH-SLPKFZDGSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC137488	OCPMBSGYTVUCJD-IAQYHMDHSA-N	n.a.	n.a.	11031886	236.18	-2.847	2.373	2.754	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H24O2/c1-14(2,17)11-6-8-15(3)7-4-5-12(15)10-13(16)9-11/h5,11,17H,4,6-10H2,1-3H3/t11-,15-/m1/s1	OCPMBSGYTVUCJD-IAQYHMDHSA-N	CC(C)([C@@H]1CC[C@@]2(C)CCC=C2CC(=O)C1)O
NPC137491	GAFMLQJYQJRVDA-RYHIYULWSA-N	n.a.	n.a.	5315674	536.21	-1.554	-0.199	-0.479	14.0	10.0	239.22	10.0	3.0	InChI=1S/C23H36O14/c1-2-3-4-5-9-20(36-22-18(32)16(30)14(28)12(7-24)34-22)10(26)6-11(27)21(9)37-23-19(33)17(31)15(29)13(8-25)35-23/h6,12-19,22-33H,2-5,7-8H2,1H3/t12-,13-,14-,15-,16+,17+,18-,19-,22+,23+/m1/s1	GAFMLQJYQJRVDA-RYHIYULWSA-N	CCCCCc1c(c(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC137497	HGKUIFWBUIVOMP-RMORIDSASA-N	n.a.	n.a.	5951614	464.27	-3.775	3.656	4.255	6.0	1.0	63.52	6.0	5.0	InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h10,12-15,17,20,24,29,31H,5-9,11,16H2,1-4H3/b23-10-	HGKUIFWBUIVOMP-RMORIDSASA-N	CCC1CN2CCc3cc(c(cc3C2CC1/C=C\1/c2cc(c(cc2CCN1)O)OC)OC)OC
NPC137501	Luzonoid B	[(1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate	CHEMBL484425	11397071	462.19	-3.254	1.802	2.462	9.0	4.0	142.75	10.0	3.0	InChI=1S/C24H30O9/c1-14(2)9-21(29)33-23-22-18(16(11-25)12-31-23)10-19(24(22,30)13-26)32-20(28)8-5-15-3-6-17(27)7-4-15/h3-8,12,14,18-19,22-23,25-27,30H,9-11,13H2,1-2H3/b8-5-/t18-,19+,22-,23+,24-/m1/s1	RJHVTZAZDRWBJX-BPJBXTEKSA-N	OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)CO)OC(=O)/C=C\c1ccc(cc1)O)OC(=O)CC(C)C
NPC137535	LZVGZPQOSMEHKD-XFDSEBRXSA-N	n.a.	n.a.	n.a.	330.23	-0.162	0.723	-0.514	6.0	3.0	86.99	7.0	2.0	InChI=1S/C17H32NO5/c1-5-18-8-6-13(15(18)14(20)7-9-18)10-23-16(21)17(22,11(2)3)12(4)19/h11-15,19-20,22H,5-10H2,1-4H3/q+1/t12-,13+,14+,15-,17+,18+/m0/s1	LZVGZPQOSMEHKD-XFDSEBRXSA-N	CC[N@@+]12CC[C@H](COC(=O)[C@@](C(C)C)([C@H](C)O)O)[C@H]2[C@@H](CC1)O
NPC137537	Methyl Ferulate	methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL32969	5357283	208.07	-2.16	2.587	2.269	4.0	1.0	55.76	4.0	1.0	InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+	AUJXJFHANFIVKH-GQCTYLIASA-N	COc1cc(ccc1O)/C=C/C(=O)OC
NPC137542	PTDUBPDLRWKSBQ-CYBMUJFWSA-N	n.a.	n.a.	14610644	310.12	-5.659	2.625	3.476	4.0	1.0	67.51	0.0	4.0	InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m1/s1	PTDUBPDLRWKSBQ-CYBMUJFWSA-N	Cc1coc2-c3ccc4c(CC[C@H](C4(C)C)O)c3C(=O)C(=O)c12
NPC13755	Para-Methoxy Cinnamaldehyde	(E)-3-(4-methoxyphenyl)prop-2-enal	CHEMBL452173	641294	162.07	-2.712	1.782	1.853	2.0	0.0	26.3	3.0	1.0	InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+	AXCXHFKZHDEKTP-NSCUHMNNSA-N	COc1ccc(/C=C/C=O)cc1
NPC137554	Calystegine B2	(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol	CHEMBL526330	124434	175.08	-0.556	-0.511	-1.987	5.0	5.0	92.95	0.0	2.0	InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1	FXFBVZOJVHCEDO-IBISWUOJSA-N	C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O
NPC137567	IYNWSQDZXMGGGI-NUEKZKHPSA-N	n.a.	n.a.	5463854	243.16	-2.953	2.198	2.553	2.0	2.0	32.26	0.0	4.0	InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1	IYNWSQDZXMGGGI-NUEKZKHPSA-N	C1CC[C@@]23CCN[C@H](Cc4ccc(cc34)O)[C@@H]2C1
NPC13758	ATSOHKZZFSOWDR-VGZPODFESA-N	n.a.	n.a.	101611234	416.4	-6.79	7.154	8.326	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H52O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-27,30H,8-17H2,1-7H3/t19-,20+,21-,22-,23+,24-,25-,26-,27-,28+,29-/m0/s1	ATSOHKZZFSOWDR-VGZPODFESA-N	CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC137580	Nootkastatin 2	(6S,7aS,11aS)-8,8,11a-trimethyl-4-propan-2-yl-6-propan-2-yloxy-6,7,7a,9,10,11-hexahydrobenzo[d][1]benzoxepin-3-ol	CHEMBL458910	11417100	360.27	-6.18	4.814	6.427	3.0	1.0	38.69	3.0	3.0	InChI=1S/C23H36O3/c1-14(2)20-17(24)10-9-16-21(20)26-19(25-15(3)4)13-18-22(5,6)11-8-12-23(16,18)7/h9-10,14-15,18-19,24H,8,11-13H2,1-7H3/t18-,19-,23+/m0/s1	DQQSNOMAPLESJP-SFYKDHMMSA-N	CC(C)c1c(ccc2c1O[C@@H](C[C@H]1C(C)(C)CCC[C@]21C)OC(C)C)O
NPC137584	GPTAWZLFSGYZGC-AKAIBHOKSA-N	n.a.	n.a.	118701715	647.29	-3.685	0.841	0.97	13.0	4.0	173.68	10.0	7.0	InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20?,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1	GPTAWZLFSGYZGC-AKAIBHOKSA-N	CC(=O)O[C@@]12C3[C@@H]([C@@H]4[C@@]5(CN(C)C3[C@]4([C@H](C[C@H]5O)OC)[C@@]3(C[C@@]([C@@H]([C@H]13)OC(=O)c1ccccc1)([C@H]([C@@H]2O)OC)O)O)COC)OC
NPC137589	Vindolinine	n.a.	CHEMBL1165590	24148538	336.18	-4.074	1.495	2.069	4.0	1.0	41.57	2.0	6.0	InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1	JSLDLCGKZDUQSH-SBDPWIONSA-N	COC(=O)[C@@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3N(CC5)CC=C2)cccc1)C
NPC137590	JGHSBPIZNUXPLA-OAHLLOKOSA-N	n.a.	n.a.	11065598	272.24	-3.159	3.734	4.884	3.0	2.0	57.53	14.0	0.0	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1	JGHSBPIZNUXPLA-OAHLLOKOSA-N	CCCCCCCCCCCCCC[C@H](C(=O)O)O
NPC137595	GRHQTTJLYWYUIY-PFXMELLXSA-N	n.a.	n.a.	n.a.	426.28	-4.571	4.086	5.064	4.0	2.0	66.76	4.0	5.0	InChI=1S/C27H38O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-22,28-29H,7,10-17H2,1-3H3/t19-,20-,21+,22-,24-,25-,26-,27-/m0/s1	GRHQTTJLYWYUIY-PFXMELLXSA-N	C[C@]12CC[C@]3(C1)[C@@H](C[C@@H]([C@H]1[C@@](C)(CCC[C@]31C)CO)OC(=O)c1ccccc1)C[C@H]2O
NPC137599	AKFIXMYXISUTAF-XGISRZLOSA-N	n.a.	n.a.	6451046	530.29	-4.442	2.28	3.432	8.0	3.0	130.36	8.0	4.0	InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9-/t16?,18-,20?,21?,22?,24-,28-,29-,30-/m1/s1	AKFIXMYXISUTAF-XGISRZLOSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C)[C@]2(C(C=C(C[C@]3(C2C=C(C)C3=O)O)CO)C2C(C)(C)[C@]12OC(=O)C(C)CC)O
NPC137605	HAIAPLNAMFKNPR-QYMXIDFGSA-N	n.a.	n.a.	24796982	752.29	-4.638	1.062	1.877	17.0	3.0	224.57	11.0	8.0	InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21-,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1	HAIAPLNAMFKNPR-QYMXIDFGSA-N	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@@]21CO[C@@]([C@H]2[C@@](C)([C@@H]3O)[C@@]12[C@@H]3C[C@H]([C@]1(C)O2)[C@]1(C[C@H](OC)O[C@H]1O3)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
NPC137619	PYVZLPAEJQAONU-ZNUYPWKISA-N	n.a.	n.a.	21581040	500.2	-4.062	3.282	4.598	9.0	0.0	114.41	8.0	5.0	InChI=1S/C27H32O9/c1-15-6-7-20(33-16(2)28)26(5)21(34-23(29)17-8-10-31-13-17)12-19-22(27(15,26)36-25(19,3)4)35-24(30)18-9-11-32-14-18/h8-11,13-15,19-22H,6-7,12H2,1-5H3/t15-,19-,20+,21+,22-,26+,27-/m1/s1	PYVZLPAEJQAONU-ZNUYPWKISA-N	C[C@@H]1CC[C@@H]([C@@]2(C)[C@H](C[C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)c1ccoc1)OC(=O)c1ccoc1)OC(=O)C
NPC137631	MJWMCPDPBRCPSN-UKSKWDROSA-N	n.a.	n.a.	102589619	996.53	-4.286	3.102	3.703	19.0	5.0	257.19	17.0	8.0	InChI=1S/C51H80O19/c1-12-23(3)44(58)66-41-42-48(8)17-15-29(20-28(48)14-18-50(42)51(70-50)19-16-30(25(5)53)49(51,9)43(41)69-45(59)24(4)13-2)64-33-21-31(60-10)38(26(6)62-33)67-47-37(57)40(61-11)39(27(7)63-47)68-46-36(56)35(55)34(54)32(22-52)65-46/h13,23,26-43,46-47,52,54-57H,12,14-22H2,1-11H3/b24-13+/t23?,26-,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,46+,47+,48+,49+,50+,51-/m1/s1	MJWMCPDPBRCPSN-UKSKWDROSA-N	CCC(C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@@H](C[C@@H]3CC[C@]32[C@]2(CC[C@@H](C(=O)C)[C@@]2(C)[C@@H]1OC(=O)/C(=C/C)/C)O3)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O)OC
NPC137633	XWTLYULBWZQAAZ-UHFFFAOYSA-N	n.a.	n.a.	44259709	332.05	-3.669	1.883	2.118	8.0	5.0	140.59	2.0	3.0	InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3	XWTLYULBWZQAAZ-UHFFFAOYSA-N	COc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O
NPC137634	DFSIQVYXMRYQGI-HVWHXOJPSA-N	n.a.	n.a.	n.a.	468.32	-4.205	4.346	5.118	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H44O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,11-12,19-21,23,32H,9-10,13-17H2,1-7H3,(H,33,34)/t19-,20-,21-,23-,27-,28+,29+,30+/m0/s1	DFSIQVYXMRYQGI-HVWHXOJPSA-N	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O)C(=O)O
NPC137646	SVURIXNDRWRAFU-GWFSLKOKSA-N	n.a.	n.a.	44123431	222.2	-2.998	3.351	4.014	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15+/m1/s1	SVURIXNDRWRAFU-GWFSLKOKSA-N	C[C@@H]1CCC2C(C)(C)C3C[C@@]12CC[C@]3(C)O
NPC137649	(+)-Parviflorol	(5S,6S)-1,3,5,7,9-pentahydroxy-6-(4-hydroxyphenyl)-5,6-dihydrodibenzo[2,1-[7]annulen-11-one	CHEMBL1939430	57402416	380.09	-4.818	1.518	2.546	7.0	5.0	135.29	1.0	4.0	InChI=1S/C21H16O7/c22-10-3-1-9(2-4-10)17-18-13(5-11(23)7-15(18)25)21(28)19-14(20(17)27)6-12(24)8-16(19)26/h1-8,17,20,22-27H/t17-,20+/m0/s1	QLUPKRIWOVDUPU-FXAWDEMLSA-N	Oc1ccc(cc1)[C@@H]1[C@H](O)c2cc(O)cc(c2C(=O)c2c1c(O)cc(c2)O)O
NPC137650	NAAXIGQVODQJOV-PXYOAQHISA-N	n.a.	n.a.	21550576	346.07	-3.839	2.329	2.647	8.0	4.0	129.59	3.0	3.0	InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1	NAAXIGQVODQJOV-PXYOAQHISA-N	c1cc(ccc1c1coc2c(ccc(c2[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)c1=O)O
NPC137666	TVRRDUXJKROMDX-CXLJPAHDSA-N	n.a.	n.a.	101707500	1078.52	-2.574	0.643	-0.856	24.0	14.0	383.36	16.0	9.0	InChI=1S/C51H82O24/c1-19(18-67-46-41(64)37(60)34(57)28(14-52)70-46)5-8-26-20(2)33-27(69-26)12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-32(56)51(25,33)4)68-47-43(66)40(63)44(31(17-55)73-47)74-49-45(39(62)36(59)30(16-54)72-49)75-48-42(65)38(61)35(58)29(15-53)71-48/h19,21-25,27-31,33-49,52-55,57-66H,5-18H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-,29-,30-,31-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-/m1/s1	TVRRDUXJKROMDX-CXLJPAHDSA-N	C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O)O)O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC137669	Prenyletin 6-Methyl Ether	6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one	CHEMBL594886	1764914	260.1	-3.927	3.019	3.172	4.0	0.0	48.67	4.0	2.0	InChI=1S/C15H16O4/c1-10(2)6-7-18-14-9-12-11(8-13(14)17-3)4-5-15(16)19-12/h4-6,8-9H,7H2,1-3H3	ZLPLFUBVEZVYDX-UHFFFAOYSA-N	COc1cc2ccc(=O)oc2cc1OCC=C(C)C
NPC137674	ZNMCOJBZEUXWLQ-CXIJGQNYSA-N	n.a.	n.a.	n.a.	816.49	-2.895	2.353	2.546	15.0	10.0	248.45	10.0	6.0	InChI=1S/C23H34O10/c1-9-5-6-12-15(9)20-16(10(2)21(29)32-20)13(7-23(12,4)33-11(3)25)30-22-19(28)18(27)17(26)14(8-24)31-22/h5,10,12-20,22,24,26-28H,6-8H2,1-4H3/t10-,12+,13-,14+,15-,16+,17+,18-,19+,20+,22+,23+/m0/s1	ZNMCOJBZEUXWLQ-CXIJGQNYSA-N	CC1=CC[C@@H]2[C@H]1[C@@H]1[C@H]([C@H](C)C(=O)O1)[C@H](C[C@@]2(C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC13768	(R)-Pinocembrin	(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL399249	667544	256.07	-3.652	2.787	3.043	4.0	2.0	66.76	1.0	3.0	InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1	URFCJEUYXNAHFI-CYBMUJFWSA-N	Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccccc1
NPC137685	3-(3,4-Dimethoxyphenyl)Propan-1-Ol	3-(3,4-dimethoxyphenyl)propan-1-ol	CHEMBL2088633	77528	196.11	-1.954	1.443	1.387	3.0	1.0	38.69	5.0	1.0	InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3	ZISWRXJZUKDIOO-UHFFFAOYSA-N	COc1ccc(CCCO)cc1OC
NPC137698	GOHYIMBLNWLTCR-OACYRQNASA-N	n.a.	n.a.	25262417	484.12	-2.118	0.056	0.351	13.0	7.0	204.83	8.0	3.0	InChI=1S/C21H24O13/c1-30-12-5-9(22)6-13(31-2)19(12)34-21-18(28)17(27)16(26)14(33-21)7-32-20(29)8-3-10(23)15(25)11(24)4-8/h3-6,14,16-18,21-28H,7H2,1-2H3/t14-,16-,17+,18-,21+/m1/s1	GOHYIMBLNWLTCR-OACYRQNASA-N	COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O)OC)O
NPC137702	HRDQGQBHRFWIQU-QKSPPNDISA-N	n.a.	n.a.	n.a.	456.29	-5.721	5.319	5.786	5.0	0.0	65.74	11.0	2.0	InChI=1S/C28H40O5/c1-5-8-27(29)32-18-22(4)25-14-12-21(3)16-26-17-24(20-31-26)11-7-10-23(13-15-25)19-33-28(30)9-6-2/h10,12,17,20,25H,4-9,11,13-16,18-19H2,1-3H3/b21-12+,23-10-/t25-/m1/s1	HRDQGQBHRFWIQU-QKSPPNDISA-N	CCCC(=O)OCC(=C)[C@@H]1C/C=C(\C)/Cc2cc(CC/C=C(/CC1)\COC(=O)CCC)co2
NPC137705	Dysidenin	(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide	CHEMBL391079	10007601	542.96	-4.638	3.058	4.311	5.0	1.0	62.3	12.0	1.0	InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1	BFVRAKVNXYQMID-BJDJZHNGSA-N	OC(=N[C@H](c1nccs1)C)[C@@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C
NPC13771	SDZYQQIPDOLYGT-GVUUNMLASA-N	n.a.	n.a.	n.a.	680.41	-3.764	3.346	3.74	11.0	6.0	175.37	6.0	7.0	InChI=1S/C22H25NO3/c1-12-19-18(25)11-17-15-5-4-13-10-14(24)6-8-21(13,2)16(15)7-9-22(17,19)20(26)23(12)3/h6,8,10-12,15-16,19H,4-5,7,9H2,1-3H3/t12-,15+,16-,19-,21-,22+/m0/s1	SDZYQQIPDOLYGT-GVUUNMLASA-N	C[C@H]1[C@H]2C(=O)C=C3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C(=O)N1C
NPC137712	VXIXIHJLRHFDIK-SMBUSNGSSA-N	n.a.	n.a.	10712843	350.21	-3.186	1.253	2.781	5.0	1.0	72.83	0.0	4.0	InChI=1S/C20H30O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12,14,16,22H,5-11H2,1-4H3/t12-,14-,16+,18+,19-,20-/m1/s1	VXIXIHJLRHFDIK-SMBUSNGSSA-N	C[C@@H]1[C@H](C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC[C@]1(CC(=O)OC1)O2)O
NPC137714	GSOQDUALHDCWOK-DBQMAJNHSA-N	n.a.	n.a.	n.a.	224.08	-4.108	2.799	2.403	2.0	0.0	34.14	0.0	2.0	InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24-,25-,26-,29-,30+,31-/m0/s1	GSOQDUALHDCWOK-DBQMAJNHSA-N	Cc1cc(cc2C[C@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@]3(C)Oc12)OC(=O)C)OC(=O)C
NPC137717	FPUXKXIZEIDQKW-FTFMYPOGSA-N	n.a.	n.a.	78358336	408.14	-4.385	0.975	1.882	9.0	2.0	128.59	1.0	6.0	InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15?,17?,18?,19-,20-/m1/s1	FPUXKXIZEIDQKW-FTFMYPOGSA-N	C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C63[C@H](C(=O)OC6O[C@@]4(C(=O)O5)[C@@]12O)O
NPC137718	MGHSCXCFVZJHPT-SHPXBDENSA-N	n.a.	n.a.	57509354	756.28	-3.754	3.02	5.306	13.0	0.0	167.03	16.0	6.0	InChI=1S/C42H44O13/c1-24-22-31(52-37(46)28-16-10-7-11-17-28)34(54-39(48)30-20-14-9-15-21-30)41(23-49-25(2)43)36(51-27(4)45)33(53-38(47)29-18-12-8-13-19-29)32-35(50-26(3)44)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33-,34+,35-,36-,41+,42-/m1/s1	MGHSCXCFVZJHPT-SHPXBDENSA-N	C[C@@H]1C[C@@H]([C@@H]([C@@]2(COC(=O)C)[C@@H]([C@@H]([C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
NPC137720	LSFFXMCJKHTWMT-UHFFFAOYSA-N	n.a.	n.a.	22084557	242.18	-3.028	2.302	3.502	2.0	0.0	6.48	0.0	4.0	InChI=1S/C4H11NOS/c1-5(2)4-7(3)6/h4H2,1-3H3	LSFFXMCJKHTWMT-UHFFFAOYSA-N	CN(C)CS(=O)C
NPC137732	PVVODBCDJBGMJL-HJWRWDBZSA-N	n.a.	n.a.	5364505	337.19	-2.237	1.438	1.804	6.0	1.0	76.07	0.0	3.0	InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8-	PVVODBCDJBGMJL-HJWRWDBZSA-N	CCCCCC/C=C\CCCCCCCCCC(=O)OC
NPC137739	PUCHCUYBORIUSM-UHFFFAOYSA-N	n.a.	n.a.	16592	122.02	-3.396	2.978	2.359	0.0	0.0	0.0	3.0	0.0	InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3	PUCHCUYBORIUSM-UHFFFAOYSA-N	CCCSSC
NPC137742	ZKHQSQYLKSSYIP-UHFFFAOYSA-N	n.a.	n.a.	14918	126.03	-2.191	1.922	1.461	3.0	0.0	39.44	2.0	1.0	InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3	ZKHQSQYLKSSYIP-UHFFFAOYSA-N	COC(=O)c1ccoc1
NPC137748	ZVXKJBMQKNGRJP-XGNFGCHASA-N	n.a.	n.a.	102121391	452.24	-3.834	1.473	1.597	8.0	4.0	133.52	4.0	4.0	InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(32-12(3)26)21(30)24(18,9-13)20(10)29/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1	ZVXKJBMQKNGRJP-XGNFGCHASA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)[C@H](C[C@@H](C(C)(C)[C@H]4[C@H]([C@@H]([C@]3(C2)[C@@H]1O)O)OC(=O)C)OC(=O)C)O)O
NPC137750	Pisiferal	(4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde	CHEMBL2385624	13785026	300.21	-4.135	4.482	4.431	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,20-/m0/s1	YPWYNONCSGZEQQ-ICSRJNTNSA-N	CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C=O)c2cc1O
NPC137755	CYEADWAQMXQSDD-HSKPTPBYSA-N	n.a.	n.a.	102059190	520.34	-4.437	1.801	2.506	7.0	4.0	132.13	6.0	4.0	InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-23,29H,7-18H2,1-6H3/t20-,21?,22+,23-,26+,27-,28+/m1/s1	CYEADWAQMXQSDD-HSKPTPBYSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](CC1CC3)O
NPC137756	ZXWLSOQCDSAYHO-BKMAASGUSA-N	n.a.	n.a.	n.a.	762.3	-3.948	2.237	2.921	15.0	0.0	200.65	14.0	4.0	InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/p-1/t19-,20+,21-,22-,23-,25+,26-,27+,28-,29-,30-/m1/s1	ZXWLSOQCDSAYHO-BKMAASGUSA-N	C[C@]12CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H]([C@](C)(CO)[C@H]5CC[C@@]34C)O)[C@H]2C[C@@](C)([C@@H](C1)O)C(=O)[O-]
NPC137777	JNAKVYPKCFIWHI-NOGJPWOSSA-N	n.a.	n.a.	n.a.	652.27	-3.185	1.264	1.253	14.0	2.0	198.26	14.0	2.0	InChI=1S/C32H44O14/c1-15-26(42-18(4)35)11-24-28(44-20(6)37)10-23(13-41-17(3)34)25(40)12-27(43-19(5)36)16(2)30(45-21(7)38)31(46-22(8)39)29(15)32(24,9)14-33/h10,24-28,31,33,40H,11-14H2,1-9H3/b23-10+,30-16+/t24-,25-,26-,27-,28-,31+,32+/m0/s1	JNAKVYPKCFIWHI-NOGJPWOSSA-N	CC1=C2[C@H](/C(=C(/C)\[C@H](C[C@@H](/C(=C/[C@@H]([C@H](C[C@@H]1OC(=O)C)[C@@]2(C)CO)OC(=O)C)/COC(=O)C)O)OC(=O)C)/OC(=O)C)OC(=O)C
NPC137780	XFZJEEAOWLFHDH-DQPHOHOGSA-N	n.a.	n.a.	442677	578.14	-4.674	1.615	2.298	12.0	10.0	220.76	3.0	6.0	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1	XFZJEEAOWLFHDH-DQPHOHOGSA-N	c1cc(c(cc1[C@H]1[C@H](Cc2c(cc(c([C@H]3c4c(cc(cc4O[C@H](c4ccc(c(c4)O)O)[C@@H]3O)O)O)c2O1)O)O)O)O)O
NPC137783	MWSXIWIELAIOBE-UHFFFAOYSA-N	n.a.	n.a.	80081	452.46	-7.773	5.018	12.284	2.0	0.0	26.3	28.0	0.0	InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30(31)32-29-27-25-10-8-6-4-2/h3-29H2,1-2H3	MWSXIWIELAIOBE-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC
NPC137784	OLXZPDWKRNYJJZ-XVMARJQXSA-N	n.a.	n.a.	12800099	251.1	-1.473	-0.946	-1.908	8.0	4.0	120.04	2.0	3.0	InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m0/s1	OLXZPDWKRNYJJZ-XVMARJQXSA-N	C1[C@@H]([C@@H](CO)O[C@@H]1n1cnc2c(N)ncnc12)O
NPC137791	MPPCENBEKXDXSB-WGEPZXCHSA-N	n.a.	n.a.	10769731	590.3	-3.929	4.426	4.584	9.0	2.0	131.36	7.0	3.0	InChI=1S/C34H42N2O7/c1-22(2)19-30-34(41)42-29(23(3)13-14-25-9-6-5-7-10-25)11-8-12-31(38)36-28(20-26-15-17-27(37)18-16-26)32(39)35-21-24(4)33(40)43-30/h5-10,12-18,22-24,28-30,37H,11,19-21H2,1-4H3,(H,35,39)(H,36,38)/b12-8+,14-13+/t23-,24-,28-,29+,30+/m1/s1	MPPCENBEKXDXSB-WGEPZXCHSA-N	CC(C)C[C@H]1C(=O)O[C@@H](C/C=C/C(=N[C@H](Cc2ccc(cc2)O)C(=NC[C@@H](C)C(=O)O1)O)O)[C@H](C)/C=C/c1ccccc1
NPC137797	HEVGGTGPGPKZHF-DZGCQCFKSA-N	n.a.	n.a.	11790230	200.16	-5.051	3.656	4.113	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8,13H,2,9-10H2,1,3-4H3/t13-,15+/m0/s1	HEVGGTGPGPKZHF-DZGCQCFKSA-N	Cc1ccc(cc1)[C@]1(C)CCC(=C)[C@@H]1C
NPC137798	WZGFOLQVPYVJCB-CJHYVOLASA-N	n.a.	n.a.	101316852	470.25	-3.276	0.388	0.916	9.0	5.0	153.75	4.0	4.0	InChI=1S/C24H38O9/c1-11(25)32-15-9-23-10-21(5,29)13(19(23)33-12(2)26)7-8-14(23)22(6,30)17-16(27)18(28)20(3,4)24(15,17)31/h13-19,27-31H,7-10H2,1-6H3/t13-,14+,15-,16-,17+,18+,19-,21-,22-,23+,24-/m1/s1	WZGFOLQVPYVJCB-CJHYVOLASA-N	CC(=O)O[C@@H]1C[C@]23C[C@](C)([C@H](CC[C@H]2[C@](C)([C@@H]2[C@H]([C@@H](C(C)(C)[C@@]12O)O)O)O)[C@H]3OC(=O)C)O
NPC137799	FITRQRCSDNAXJJ-VSUBPPGOSA-N	n.a.	n.a.	n.a.	464.1	-3.062	-0.094	0.06	12.0	9.0	221.51	3.0	4.0	InChI=1S/C21H20O12/c22-5-11-14(27)16(29)18(31)21(32-11)13-10(26)4-9(25)12-15(28)17(30)19(33-20(12)13)6-1-2-7(23)8(24)3-6/h1-4,11,14,16,18,21-27,29-31H,5H2/t11-,14-,16+,18-,21+/m1/s1	FITRQRCSDNAXJJ-VSUBPPGOSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O
NPC13780	JJBONXYTPRSQOP-UONOGXRCSA-N	n.a.	n.a.	11782821	342.11	-3.708	2.958	2.997	6.0	2.0	85.22	4.0	4.0	InChI=1S/C19H18O6/c20-15-3-1-11(7-16(15)21)5-13-9-23-19(22)14(13)6-12-2-4-17-18(8-12)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2/t13-,14+/m0/s1	JJBONXYTPRSQOP-UONOGXRCSA-N	c1cc(c(cc1C[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2)O)O
NPC137806	TUAGKYNOMTVKAV-UHFFFAOYSA-N	n.a.	n.a.	n.a.	214.14	-3.689	3.885	4.185	1.0	0.0	13.14	0.0	3.0	InChI=1S/C16H12N2O3/c1-20-12-5-3-4-11-14(12)9-6-7-17-10-8-13(21-2)16(19)18(11)15(9)10/h3-8H,1-2H3	TUAGKYNOMTVKAV-UHFFFAOYSA-N	COc1cccc2c1c1ccnc3cc(c(=O)n2c13)OC
NPC137810	YNGLXZUKGYZCFL-HVSHFNCVSA-N	n.a.	n.a.	n.a.	374.17	-3.743	2.955	2.684	6.0	0.0	71.06	5.0	3.0	InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21+/m0/s1	YNGLXZUKGYZCFL-HVSHFNCVSA-N	CCO[C@@]12/C=C(/C)\C[C@@H]([C@H]3C(=C)C(=O)O[C@@H]3[C@H](C(=C1)C)O2)OC(=O)C(=C)C
NPC137816	DFPMSGMNTNDNHN-CSBXLKJISA-N	n.a.	n.a.	45933923	580.18	-3.718	0.45	-0.028	14.0	8.0	225.06	6.0	5.0	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16?,18?,20-,21+,22-,23+,24?,25?,26-,27+/m0/s1	DFPMSGMNTNDNHN-CSBXLKJISA-N	CC1[C@@H]([C@@H](C([C@@H](O1)OC1[C@@H]([C@@H](C(CO)O[C@H]1Oc1cc(c2C(=O)CC(c3ccc(cc3)O)Oc2c1)O)O)O)O)O)O
NPC137819	LAOCOVISLMUJNC-NORDHZMASA-N	n.a.	n.a.	70697881	368.17	-2.23	1.058	1.1	6.0	2.0	81.62	2.0	6.0	InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1	LAOCOVISLMUJNC-NORDHZMASA-N	C[C@@H]1C[C@@H]2[C@@H](C(C)(C)OC)O[C@]3([C@H]1[C@@]1(C)CC[C@]45C[C@]65CC[C@@H](C(C)(C)[C@@H]6CC[C@H]4[C@]1(C)[C@H]3O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O2
NPC137823	BSSXNTZKMOAXRA-MXXYQIINSA-N	n.a.	n.a.	192465	372.14	-2.239	0.648	0.716	9.0	6.0	156.91	7.0	2.0	InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,26-,28+,29+,30-,31+,32+,33+/m0/s1	BSSXNTZKMOAXRA-MXXYQIINSA-N	C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](CC[C@]54C)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)[C@@H]3CN2C1
NPC13784	Mansonone F	n.a.	CHEMBL197655	94304	240.08	-3.769	2.615	3.561	3.0	1.0	50.44	0.0	3.0	InChI=1S/C15H12O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-6H,1-3H3	WSRLWSPFIOAYST-UHFFFAOYSA-N	Cc1ccc2C(=COC3=C(C)C(=O)C(=O)c1c23)C
NPC137842	CQJZSGNCDIJTLR-ZHTDWIAYSA-N	n.a.	n.a.	11490410	608.25	-3.707	1.526	2.067	13.0	6.0	201.67	16.0	3.0	InChI=1S/C30H40O13/c1-4-5-10-41-24(34)9-7-17-12-19(18-11-16(6-8-23(32)33)13-20(39-2)25(18)35)29(21(14-17)40-3)43-30-28(38)27(37)26(36)22(15-31)42-30/h11-14,22,26-28,30-31,35-38H,4-10,15H2,1-3H3,(H,32,33)/p-1/t22-,26-,27+,28-,30+/m1/s1	CQJZSGNCDIJTLR-ZHTDWIAYSA-N	CCCCOC(=O)CCc1cc(c2cc(CCC(=O)[O-])cc(c2O)OC)c(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC137847	(2E)-2-Benzylideneoctanal	(2E)-2-benzylideneoctanal	CHEMBL1449245	1550884	216.15	-5.113	4.121	4.574	1.0	0.0	17.07	7.0	1.0	InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+	GUUHFMWKWLOQMM-NTCAYCPXSA-N	CCCCCC/C(=C\c1ccccc1)/C=O
NPC137848	KLPOWBDZYSWOTE-GFZYISNRSA-N	n.a.	n.a.	n.a.	936.53	-2.604	2.067	1.477	19.0	13.0	318.37	13.0	7.0	InChI=1S/C46H80O19/c1-18(2)40(65-42-38(58)34(54)31(51)20(4)61-42)26(49)12-19(3)30-27(50)15-46(7)23-14-25(48)24-13-21(8-10-44(24,5)22(23)9-11-45(30,46)6)62-43-39(59)36(56)33(53)29(64-43)17-60-41-37(57)35(55)32(52)28(16-47)63-41/h18-43,47-59H,8-17H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,45-,46+/m1/s1	KLPOWBDZYSWOTE-GFZYISNRSA-N	CC(C)[C@@H]([C@@H](C[C@@H](C)[C@H]1[C@H](C[C@@]2(C)[C@@H]3C[C@H]([C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O
NPC137865	VGIKIXGNPGVZPT-UHFFFAOYSA-N	n.a.	n.a.	14287135	222.09	-2.721	1.654	2.568	4.0	2.0	66.76	3.0	1.0	InChI=1S/C12H14O4/c1-6(2)10-9(14)5-7(3)11(15)12(10)16-8(4)13/h5-6H,1-4H3	VGIKIXGNPGVZPT-UHFFFAOYSA-N	CC(C)C1=C(C(=O)C(=CC1=O)C)OC(=O)C
NPC13787	SDHTXBWLVGWJFT-ATGZISJRSA-N	n.a.	n.a.	457846	364.19	-3.557	1.249	1.223	6.0	4.0	107.22	0.0	6.0	InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11?,12-,13+,15-,16-,18?,19?,20+/m0/s1	SDHTXBWLVGWJFT-ATGZISJRSA-N	C=C1C2CCC3C45CO[C@]([C@H]([C@@H]5C(C)(C)CC[C@@H]4O)O)(C3(C1=O)[C@H]2O)O
NPC137877	DZAIOXUZHHTJKN-UHFFFAOYSA-N	n.a.	n.a.	150929	120.04	0.446	-1.486	-1.585	4.0	3.0	77.76	3.0	0.0	InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)	DZAIOXUZHHTJKN-UHFFFAOYSA-N	C(C(CO)O)C(=O)O
NPC137880	PGUFYOHQERCXID-BGKFFRIMSA-N	n.a.	n.a.	101470671	786.35	-4.645	1.37	2.577	15.0	1.0	199.79	13.0	6.0	InChI=1S/C41H54O15/c1-19-17-40(48)28-15-16-36(9)27-14-13-20(2)51-21(3)39(27,18-50-22(4)42)32(53-24(6)44)29(52-23(5)43)30(36)37(28,10)33(54-25(7)45)34(55-26(8)46)38(40,11)41(31(19)56-41)35(47)49-12/h13-14,21,27-34,48H,1-2,15-18H2,3-12H3/t21-,27+,28-,29+,30+,31-,32+,33-,34+,36+,37+,38-,39-,40-,41+/m1/s1	PGUFYOHQERCXID-BGKFFRIMSA-N	C=C1C[C@]2([C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=C)O[C@H](C)[C@@]5(COC(=O)C)[C@H]([C@H]([C@@H]4[C@@]3(C)[C@@H]([C@@H]([C@@]2(C)[C@]2([C@@H]1O2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
NPC137881	YHXRGUWLQJECEW-UHFFFAOYSA-N	n.a.	n.a.	16637732	404.18	-3.612	2.148	1.614	7.0	2.0	86.61	8.0	3.0	InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3	YHXRGUWLQJECEW-UHFFFAOYSA-N	COc1ccc(cc1OC)C(C1COC(c2ccc(c(c2)OC)OC)C1CO)O
NPC137887	NVTLDVSBUJGIAD-QHBXHTPSSA-N	n.a.	n.a.	71664720	914.19	-4.736	0.905	2.102	21.0	18.0	391.83	5.0	9.0	InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1	NVTLDVSBUJGIAD-QHBXHTPSSA-N	c1c(cc(c(c1O)O)O)[C@@H]1[C@H](Cc2c(cc(c([C@@H]3c4c(cc(c([C@@H]5c6c(cc(cc6O[C@H](c6cc(c(c(c6)O)O)O)[C@H]5O)O)O)c4O[C@H](c4cc(c(c(c4)O)O)O)[C@H]3O)O)O)c2O1)O)O)O
NPC13789	(-)-Caryophyllene Oxide	n.a.	CHEMBL508894	1742210	220.18	-5.296	4.183	4.536	1.0	0.0	12.53	0.0	3.0	InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1	NVEQFIOZRFFVFW-RGCMKSIDSA-N	C=C1CC[C@@H]2[C@@](C)(CC[C@@H]3[C@@H]1CC3(C)C)O2
NPC137894	GYFFKZTYYAFCTR-NCZKRNLISA-N	n.a.	n.a.	n.a.	354.1	-1.179	-0.149	0.3	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1	GYFFKZTYYAFCTR-NCZKRNLISA-N	c1cc(c(cc1C=CC(=O)O[C@@H]1[C@@H](C[C@](C[C@H]1O)(C(=O)O)O)O)O)O
NPC137900	RHVYFOFKEZHFKR-GIKWLFIVSA-N	n.a.	n.a.	5281491	366.17	-2.462	1.015	1.024	7.0	2.0	102.29	3.0	3.0	InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1	RHVYFOFKEZHFKR-GIKWLFIVSA-N	CC(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)(O)O2)O
NPC13791	HONCJSMMDBFKAX-XDIZXXIHSA-N	n.a.	n.a.	11180285	542.19	-4.151	1.598	2.704	10.0	1.0	137.96	6.0	4.0	InChI=1S/C26H35ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h13,17-22,32H,1,7-11H2,2-6H3/t13-,17-,18-,19-,20+,21-,22-,24-,25+,26-/m0/s1	HONCJSMMDBFKAX-XDIZXXIHSA-N	C=C1CC[C@@H]([C@@]2(C)[C@H](CC[C@@]3(CO3)[C@@H]2[C@@H]([C@@]2([C@@H](C)C(=O)O[C@H]2[C@H]1Cl)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC137910	LYUZYPKZQDYMEE-BDWBDONCSA-N	n.a.	n.a.	6861381	386.14	-3.799	2.791	3.068	7.0	0.0	92.04	5.0	3.0	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19+/m0/s1	LYUZYPKZQDYMEE-BDWBDONCSA-N	C/C=C(\C)/C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C
NPC137915	KSJBARLBEFNDQZ-UHFFFAOYSA-N	n.a.	n.a.	14483219	362.06	-3.478	1.195	1.832	9.0	5.0	149.82	3.0	3.0	InChI=1S/C17H14O9/c1-24-16-11(21)9-10(20)12(22)14(6-3-4-7(18)8(19)5-6)26-15(9)17(25-2)13(16)23/h3-5,18-19,21-23H,1-2H3	KSJBARLBEFNDQZ-UHFFFAOYSA-N	COc1c(c2c(=O)c(c(c3ccc(c(c3)O)O)oc2c(c1O)OC)O)O
NPC137917	3Beta,23-Dihydroxyurs-12,19(20)-Dien-28-Oic Acid28-Beta-D-Glucopyranosyl Ester	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate	CHEMBL2269903	76323251	632.39	-4.08	3.14	3.223	9.0	6.0	156.91	5.0	6.0	InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,22-30,37-42H,8-18H2,1-6H3/t22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1	RSOHUYFQKASAML-YUYYATAMSA-N	CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC13792	XMLLJGHZPHTUKK-KJNRMUPVSA-N	n.a.	n.a.	102515426	575.38	-3.722	3.342	3.435	8.0	5.0	120.64	3.0	7.0	InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23?,24+,25-,26?,27-,28+,29-,30+,31+,32+,33-/m1/s1	XMLLJGHZPHTUKK-KJNRMUPVSA-N	C[C@@H]1CC[C@@]2([C@@H](C)C3[C@H](CC4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)NC1
NPC137922	2,3,4,5-Tetrabromo-6-(3,5-Dibromo-2-Hydroxyphenoxy)Phenol	2,3,4,5-tetrabromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol	CHEMBL150098	339231	669.53	-6.251	2.688	6.495	3.0	2.0	49.69	2.0	2.0	InChI=1S/C12H4Br6O3/c13-3-1-4(14)10(19)5(2-3)21-12-9(18)7(16)6(15)8(17)11(12)20/h1-2,19-20H	OMYZFHYKAPRFFQ-UHFFFAOYSA-N	Brc1cc(Oc2c(O)c(Br)c(c(c2Br)Br)Br)c(c(c1)Br)O
NPC137923	UZFLPKAIBPNNCA-ABZNLYFFSA-N	n.a.	n.a.	638013	192.15	-3.816	2.938	3.535	1.0	0.0	17.07	2.0	1.0	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m1/s1	UZFLPKAIBPNNCA-ABZNLYFFSA-N	CC1=CCCC(C)(C)[C@@H]1/C=C/C(=O)C
NPC137932	VYUNCIDAMBNEFU-VKASZUHRSA-N	n.a.	n.a.	n.a.	458.38	-5.217	4.503	5.439	3.0	3.0	60.69	1.0	5.0	InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23-,24+,25+,27-,28+,29+,30+/m0/s1	VYUNCIDAMBNEFU-VKASZUHRSA-N	CC1(C)[C@@H]2CC=C3C[C@]4(C)CC[C@H]5[C@](C)(CC[C@H]([C@]5(C)CO)O)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@H]1O
NPC137934	MZUKFJRNNJXADZ-NBEHEQKNSA-N	n.a.	n.a.	10415112	548.26	-3.131	1.279	2.222	10.0	5.0	159.05	2.0	7.0	InChI=1S/C29H40O10/c1-14-7-22(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)24(15-8-23(33)36-12-15)19(31)10-28(18,26)34/h8,13-14,16-22,24-25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22+,24+,25+,26-,27-,28+,29+/m1/s1	MZUKFJRNNJXADZ-NBEHEQKNSA-N	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](C[C@]45O)O)[C@]3(C[C@H]1O2)C=O)O)O
NPC137937	BLUAFEHZUWYNDE-YSUSSWRZSA-N	n.a.	n.a.	44202131	413.33	-4.439	4.519	4.562	3.0	2.0	43.7	0.0	6.0	InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13-,14-,15-/m1/s1	BLUAFEHZUWYNDE-YSUSSWRZSA-N	C[C@@H]1CCC2[C@@H](C)C(=O)O[C@H]3[C@]42C1CC[C@](C)(O3)OO4
NPC137941	KIJKAQHLSSAHOL-VRIVICMCSA-N	n.a.	n.a.	24893464	346.18	-3.358	1.216	1.657	5.0	1.0	80.67	1.0	4.0	InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13+,14?,15?,19-,20?/m0/s1	KIJKAQHLSSAHOL-VRIVICMCSA-N	C=C1[C@H]2C[C@H](C3[C@@]4(CCCC(C)(C)C4C=O)COC(=O)C3(C2)C1=O)O
NPC137946	GZLQBGSKQMKJPQ-VQLWEPJQSA-N	n.a.	n.a.	n.a.	374.21	-4.333	3.207	3.68	5.0	0.0	65.13	2.0	3.0	InChI=1S/C22H30O5/c1-13-7-6-8-14(2)18(25-16(4)23)9-10-22(5)20(27-22)12-17-15(3)21(24)26-19(17)11-13/h7,17-20H,2-3,6,8-12H2,1,4-5H3/b13-7+/t17-,18+,19+,20+,22+/m1/s1	GZLQBGSKQMKJPQ-VQLWEPJQSA-N	C/C/1=C\CCC(=C)[C@H](CC[C@@]2(C)[C@H](C[C@@H]3C(=C)C(=O)O[C@H]3C1)O2)OC(=O)C
NPC137949	Esculetin	6,7-dihydroxychromen-2-one	CHEMBL244743	5281416	178.03	-2.377	0.801	0.911	4.0	2.0	70.67	0.0	2.0	InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H	ILEDWLMCKZNDJK-UHFFFAOYSA-N	O=c1ccc2c(o1)cc(c(c2)O)O
NPC137958	L-Glutamate	(2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate	CHEMBL575060	44272391;33032;88747398	147.05	-1.092	-0.644	-3.725	5.0	4.0	100.62	4.0	0.0	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	WHUUTDBJXJRKMK-VKHMYHEASA-N	OC(=O)CC[C@@H](C(=O)O)N
NPC137963	JGQHCPBYZRSGTI-SWAXVVABSA-N	n.a.	n.a.	497199	490.24	-5.494	3.524	4.671	6.0	0.0	86.74	1.0	8.0	InChI=1S/C30H34O6/c1-11-15-7-17(15)27(5)9-29(21(23(31)19(11)27)13(3)25(33)35-29)30-10-28(6)18-8-16(18)12(2)20(28)24(32)22(30)14(4)26(34)36-30/h15-20,23-24,31-32H,1-2,7-10H2,3-6H3/t15-,16-,17-,18-,19?,20?,23-,24-,27+,28+,29-,30?/m1/s1	JGQHCPBYZRSGTI-SWAXVVABSA-N	C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@]3(C(=C(C)C(=O)O3)[C@@H](C12)O)C12C[C@@]3(C)[C@@H]4C[C@@H]4C(=C)C3[C@H](C1=C(C)C(=O)O2)O
NPC137967	VFMCQWHSZUWDKN-MGLQBNBWSA-N	n.a.	n.a.	n.a.	960.58	-3.908	1.47	3.767	19.0	4.0	238.75	13.0	4.0	InChI=1S/C48H84N2O17/c1-18-33-46(10,11)41(57)39(56)36(53)23(2)21-47(12,67-34-20-32(50(16)17)37(54)27(6)60-34)42(65-45-38(55)31(49(14)15)19-24(3)59-45)25(4)40(26(5)44(58)63-33)64-35-22-48(13,66-30(9)52)43(28(7)61-35)62-29(8)51/h23-28,31-35,37-43,45,54-57H,18-22H2,1-17H3/t23-,24-,25-,26+,27+,28+,31-,32+,33+,34+,35-,37-,38-,39+,40+,41-,42-,43-,45-,47+,48-/m1/s1	VFMCQWHSZUWDKN-MGLQBNBWSA-N	CC[C@H]1C(C)(C)[C@@H]([C@H](C(=O)[C@H](C)C[C@@](C)([C@@H]([C@H](C)[C@@H]([C@H](C)C(=O)O1)O[C@@H]1C[C@](C)([C@@H]([C@H](C)O1)OC(=O)C)OC(=O)C)O[C@@H]1[C@@H]([C@@H](C[C@@H](C)O1)N(C)C)O)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O)N(C)C)O)O
NPC137968	NTDLXWMIWOECHG-MFMSCHSJSA-N	n.a.	n.a.	16211399	564.15	-4.218	0.019	0.804	14.0	8.0	228.97	7.0	5.0	InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23-,24-,25+,26-/m1/s1	NTDLXWMIWOECHG-MFMSCHSJSA-N	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@H]([C@@](CO)(CO1)O)O)O)O
NPC137972	WTKBZJAWPZXKJU-MZZRDLGESA-N	n.a.	n.a.	10427744	346.21	-4.539	3.841	4.023	4.0	1.0	59.67	5.0	3.0	InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16?,17?,20-,21+/m1/s1	WTKBZJAWPZXKJU-MZZRDLGESA-N	C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)C1CCC1=CCOC1=O
NPC137974	NOJFKQPPNORFSH-HNNXBMFYSA-N	n.a.	n.a.	n.a.	322.21	-5.273	4.202	4.67	4.0	0.0	44.76	5.0	2.0	InChI=1S/C19H30O4/c1-17(2,3)13-11-19(7,23-22-15-9-8-10-21-15)12-14(16(13)20)18(4,5)6/h11-12,15H,8-10H2,1-7H3/t15-/m0/s1	NOJFKQPPNORFSH-HNNXBMFYSA-N	CC(C)(C)C1=CC(C)(C=C(C1=O)C(C)(C)C)OO[C@H]1CCCO1
NPC137987	CDAISMWEOUEBRE-SHFUYGGZSA-N	n.a.	n.a.	n.a.	180.06	-0.353	-2.328	-3.057	6.0	6.0	121.38	0.0	1.0	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1	CDAISMWEOUEBRE-SHFUYGGZSA-N	[C@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
NPC1380	XLZNMAFBLLQIAZ-UHFFFAOYSA-N	n.a.	n.a.	17877642	92.03	-1.744	0.544	1.376	1.0	0.0	17.07	0.0	0.0	InChI=1S/C6H4O/c1-2-3-4-5-6-7/h6H,1H3	XLZNMAFBLLQIAZ-UHFFFAOYSA-N	CC#CC#CC=O
NPC138001	VFSRKCNYYCXRGI-OSSYFQCISA-N	n.a.	n.a.	10032370	664.62	-8.487	7.015	13.461	2.0	0.0	26.3	16.0	5.0	InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37?,38?,39-,43+,44-,45+,46+/m0/s1	VFSRKCNYYCXRGI-OSSYFQCISA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C
NPC138005	ZPUUPVOSMNKHHH-DMKARXDVSA-N	n.a.	n.a.	n.a.	348.16	-3.133	1.872	1.809	6.0	0.0	78.9	4.0	2.0	InChI=1S/C19H24O6/c1-10-6-15(23-13(4)20)7-11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h7-8,15-18H,3,6,9H2,1-2,4-5H3/b10-8+,11-7+/t15-,16-,17+,18+/m1/s1	ZPUUPVOSMNKHHH-DMKARXDVSA-N	C/C/1=C\[C@H]([C@@H]2C(=C)C(=O)O[C@H]2C/C(=C/[C@@H](C1)OC(=O)C)/C)OC(=O)C
NPC138010	FFOPEPMHKILNIT-UHFFFAOYSA-N	n.a.	n.a.	61184	130.1	-1.921	2.335	2.264	2.0	0.0	26.3	4.0	0.0	InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3	FFOPEPMHKILNIT-UHFFFAOYSA-N	CCCC(=O)OC(C)C
NPC138021	NWFYESYCEQICQP-JKSUJKDBSA-N	n.a.	n.a.	11164637	372.16	-4.43	3.105	2.943	6.0	1.0	74.22	7.0	3.0	InChI=1S/C21H24O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-15(12-27-21(16)23)8-13-4-6-17(22)19(10-13)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1	NWFYESYCEQICQP-JKSUJKDBSA-N	COc1ccc(C[C@@H]2[C@@H](Cc3ccc(c(c3)OC)O)COC2=O)cc1OC
NPC138030	GVRZLCAYCZTYBS-UXCCZDGHSA-N	n.a.	n.a.	n.a.	472.32	-4.276	3.878	4.4	5.0	2.0	91.67	5.0	4.0	InChI=1S/C29H44O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-23,30-31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17-,18+,19-,20+,21+,22-,23-,28+,29-/m1/s1	GVRZLCAYCZTYBS-UXCCZDGHSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H]([C@@H](C)[C@@H]1C[C@H]3O)O)[C@@H](C)C(=O)O
NPC138031	GIXMLHVPEUCNBI-ZJEWQDOFSA-N	n.a.	n.a.	n.a.	304.13	-2.707	0.403	0.668	5.0	2.0	83.83	4.0	2.0	InChI=1S/C17H20O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-13,15,18,20H,2-4H2,1H3/b6-5+,8-7+/t12-,13+,15-,17+/m1/s1	GIXMLHVPEUCNBI-ZJEWQDOFSA-N	CCC/C=C/C=C/[C@@H]1C=C[C@@H]([C@H]([C@]21C(=O)C(=C)OC2=O)O)O
NPC138041	XKPWNEDMIHIMHY-UTDLPTRGSA-O	n.a.	n.a.	n.a.	271.12	-1.275	-0.56	-1.148	8.0	6.0	137.4	0.0	3.0	InChI=1S/C11H17N3O5/c1-3-2-4-8(17)13-10(12)14-11(4)6(15)5(3)19-9(18)7(11)16/h3-8,15-17H,2H2,1H3,(H3,12,13,14)/p+1/t3-,4-,5-,6-,7-,8+,11-/m1/s1	XKPWNEDMIHIMHY-UTDLPTRGSA-O	C[C@@H]1C[C@@H]2[C@@H](NC(=[NH2+])N[C@]32[C@@H]([C@@H]1OC(=O)[C@H]3O)O)O
NPC138047	Mammea B/Ab	5,7-dihydroxy-6-[(2R)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one	CHEMBL1689182	53326644	372.19	-4.29	3.827	5.994	5.0	2.0	87.74	7.0	2.0	InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3/t13-/m1/s1	PQMOXTJVIYEOQL-CYBMUJFWSA-N	CCCc1cc(=O)oc2c1c(O)c(C(=O)[C@@H](CC)C)c(c2CC=C(C)C)O
NPC138050	HNJZOHHIXSIJFG-UHFFFAOYSA-N	n.a.	n.a.	10175	236.18	-2.855	2.151	2.461	2.0	2.0	40.46	2.0	2.0	InChI=1S/C14H12O4/c1-18-10-7-11(15)13(12(16)8-10)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3	HNJZOHHIXSIJFG-UHFFFAOYSA-N	COc1cc(c(c(c1)O)C(=O)c1ccccc1)O
NPC138056	AVXBWZLPMWIFHX-UHFFFAOYSA-N	n.a.	CHEMBL484218	n.a.	432.18	-1.134	-1.768	2.741	8.0	0.0	136.56	6.0	2.0	InChI=1S/C23H28O8/c1-7-12(24)14-16(26)10(18(28)22(3,4)20(14)30)9-11-17(27)15(13(25)8-2)21(31)23(5,6)19(11)29/h28-31H,7-9H2,1-6H3	AVXBWZLPMWIFHX-UHFFFAOYSA-N	CCC(=O)C1=C(C(C)(C)C(=C(CC2=C(C(C)(C)C(=C(C(=O)CC)C2=O)O)O)C1=O)O)O
NPC138057	Mimengoside E	(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL501564	44566640	1088.58	-3.571	0.703	0.953	22.0	14.0	357.06	12.0	9.0	InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,26-29,31-48,55-68H,11-22H2,1-8H3/t23-,24+,26-,27+,28+,29+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1	NWQQCEBYZYQXIQ-MXADEGCQSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC13806	PQHNJDATPYXLIX-BSTZOOFBSA-N	n.a.	n.a.	n.a.	906.27	-4.292	4.162	8.143	12.0	10.0	220.76	6.0	12.0	InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3/b5-4+/t14-,15+,17-,18-,19+,20-,22+,23-,24-/m1/s1	PQHNJDATPYXLIX-BSTZOOFBSA-N	COc1cc(/C=C/C(=O)O[C@H]2[C@@H]([C@H](CO)O[C@]2(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)cc(c1OC)OC
NPC138065	YPZZVPSBAOOJGU-SNXQMOOZSA-N	n.a.	n.a.	5319840	360.12	-0.978	-1.581	-3.337	11.0	7.0	184.7	6.0	2.0	InChI=1S/C14H20N2O9/c15-6(13(22)23)3-16-2-1-7(18)8(4-16)24-14-12(21)11(20)10(19)9(5-17)25-14/h1-2,4,6,9-12,14,17,19-21H,3,5,15H2,(H,22,23)/t6?,9-,10-,11+,12-,14-/m1/s1	YPZZVPSBAOOJGU-SNXQMOOZSA-N	c1cn(CC(C(=O)O)N)cc(c1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC138076	DOUQNGAJTIRQPP-NXBKGBPXSA-N	n.a.	n.a.	n.a.	366.19	-3.667	2.057	1.89	5.0	1.0	53.01	2.0	7.0	InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4-/t14-,16-,17-,18+,19-,21+,22+/m0/s1	DOUQNGAJTIRQPP-NXBKGBPXSA-N	C/C=C\1/CN2[C@H]3C[C@@H]1[C@]1([C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1O)C(=O)OC
NPC138083	YICIGXQVVJHRDG-YQPHQQCRSA-N	n.a.	CHEMBL1288989	24881308	813.37	-3.638	0.954	0.406	17.0	6.0	230.01	6.0	6.0	InChI=1S/C42H51N7O10/c1-23-37(52)46-30(16-18-36(43)51)41(56)47(3)31(19-25-7-12-28(58-6)13-8-25)39(54)45-24(2)40(55)49(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)50)21-32(38(53)44-23)48(4)42(33)57/h7-15,17,22-24,30-33,50H,16,18-21H2,1-6H3,(H2,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,24+,30+,31+,32+,33+/m1/s1	YICIGXQVVJHRDG-YQPHQQCRSA-N	COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)CCC(=N)O)O)C)O)ccc3O)O
NPC138085	RQAVBFNKRIQRDR-BAQGEOFFSA-N	n.a.	n.a.	n.a.	492.24	-3.388	1.599	1.781	9.0	2.0	136.43	6.0	4.0	InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)22(32)26(20,10-15)23(11)35-14(4)29/h15-18,20-23,30,32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,22+,23+,25+,26-/m1/s1	RQAVBFNKRIQRDR-BAQGEOFFSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)[C@H](C[C@@H](C(C)(C)[C@H]4C(=O)[C@@H]([C@]3(C2)[C@H]1OC(=O)C)O)O)OC(=O)C)OC(=O)C
NPC138102	LSUHLQPBYGDEQL-FFNBVSDCSA-N	n.a.	n.a.	11158973	986.51	-3.411	1.248	1.409	20.0	11.0	321.28	11.0	8.0	InChI=1S/C49H78O20/c1-21-29(54)31(56)34(59)41(64-21)68-36-30(55)25(53)18-63-42(36)69-37-33(58)32(57)35(40(61)62)67-43(37)66-28-12-13-46(5)26(47(28,6)20-51)11-14-49(8)27(46)10-9-23-24-17-44(3,19-50)38(60)39(65-22(2)52)45(24,4)15-16-48(23,49)7/h9,21,24-39,41-43,50-51,53-60H,10-20H2,1-8H3,(H,61,62)/t21-,24-,25-,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39+,41-,42-,43+,44+,45+,46-,47+,48+,49+/m0/s1	LSUHLQPBYGDEQL-FFNBVSDCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@](C)(CO)[C@H]([C@H]([C@]4(C)CC[C@@]32C)OC(=O)C)O)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC138109	WGVJNQGTZSPMCY-GEYOPIBESA-N	n.a.	n.a.	n.a.	378.17	-2.788	1.172	1.172	7.0	2.0	102.29	3.0	3.0	InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15-,16-,19+,20-/m0/s1	WGVJNQGTZSPMCY-GEYOPIBESA-N	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@](/C(=C\[C@H]3[C@@H]1C(=C)C(=O)O3)/C)(O)O2)O
NPC138112	MKCYAASFWFGIJK-BWBMWEGTSA-N	n.a.	n.a.	91827019	782.41	-3.451	1.638	1.795	15.0	9.0	245.29	8.0	7.0	InChI=1S/C40H62O15/c1-17-12-28(55-35(49)18(17)2)40(5,50)26-9-8-22-21-7-6-19-13-20(14-27(42)39(19,4)23(21)10-11-38(22,26)3)52-37-34(48)32(46)30(44)25(54-37)16-51-36-33(47)31(45)29(43)24(15-41)53-36/h6,20-34,36-37,41-48,50H,7-16H2,1-5H3/t20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,36-,37-,38+,39+,40-/m1/s1	MKCYAASFWFGIJK-BWBMWEGTSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C[C@@H]([C@]4(C)[C@H]3CC[C@]12C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O
NPC138113	Myrcene	7-methyl-3-methylideneocta-1,6-diene	CHEMBL455491	31253	136.13	-4.177	3.444	4.321	0.0	0.0	0.0	4.0	0.0	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3	UAHWPYUMFXYFJY-UHFFFAOYSA-N	C=CC(=C)CCC=C(C)C
NPC138117	(-)-Rhododendrol	4-[(3R)-3-hydroxybutyl]phenol	CHEMBL1086681	919205	166.1	-1.379	1.117	1.76	2.0	2.0	40.46	3.0	1.0	InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m1/s1	SFUCGABQOMYVJW-MRVPVSSYSA-N	C[C@H](CCc1ccc(cc1)O)O
NPC138118	SYWMLYSEFOKNQT-JZSYTWEISA-N	n.a.	n.a.	n.a.	466.07	-1.934	0.095	0.313	13.0	8.0	223.67	4.0	4.0	InChI=1S/C20H18O13/c21-4-10-14(27)17(32-19(29)5-1-7(22)12(25)8(23)2-5)18-16(31-10)11-6(20(30)33-18)3-9(24)13(26)15(11)28/h1-3,10,14,16-18,21-28H,4H2/t10-,14-,16+,17+,18+/m1/s1	SYWMLYSEFOKNQT-JZSYTWEISA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@H]2c3c(cc(c(c3O)O)O)C(=O)O[C@H]12)O
NPC138122	ZKXNHDOOHYNYTO-DEOSSOPVSA-N	n.a.	n.a.	n.a.	152.05	-1.614	2.253	1.662	3.0	1.0	46.53	2.0	1.0	InChI=1S/C30H36O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-12,16,24,31,33-34H,6,8,10,13-15H2,1-5H3/t24-/m0/s1	ZKXNHDOOHYNYTO-DEOSSOPVSA-N	CC(=CCCC(=CCc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(cc3c(CCC(C)(C)O3)c2O)O1)C)C
NPC138125	JCVPZBJISNEYCM-DFPIOUJNSA-N	n.a.	n.a.	n.a.	942.48	-4.234	2.215	1.645	19.0	10.0	289.28	10.0	9.0	InChI=1S/C47H74O19/c1-20-40(64-35-17-30(50)41(21(2)60-35)65-36-18-31(51)42(22(3)61-36)66-44-39(55)38(54)37(53)32(19-48)63-44)29(49)16-34(59-20)62-24-8-11-45(4)23(14-24)6-7-27-28(45)15-33(52)46(5)26(9-12-47(27,46)57)25-10-13-58-43(25)56/h10,20-24,26-42,44,48-55,57H,6-9,11-19H2,1-5H3/t20-,21-,22-,23-,24+,26+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,44+,45+,46+,47+/m1/s1	JCVPZBJISNEYCM-DFPIOUJNSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([C@]2(C)[C@@H](CC[C@]32O)C2=CCOC2=O)O)C1)O)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC138129	XMSRLCGWMOOORY-QKNISOFBSA-N	n.a.	n.a.	10461958	468.32	-5.07	3.513	4.583	4.0	1.0	71.44	5.0	4.0	InChI=1S/C32H30O15/c1-42-21-10-15(5-7-17(21)34)20-11-19(36)26-22(45-20)12-23(31(43-2)28(26)39)46-32-30(41)29(40)27(38)24(47-32)13-44-25(37)8-4-14-3-6-16(33)18(35)9-14/h3-12,24,27,29-30,32-35,38-41H,13H2,1-2H3/b8-4+/t24-,27-,29+,30-,32-/m1/s1	XMSRLCGWMOOORY-QKNISOFBSA-N	COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c3ccc(c(c3)O)O)O2)O)O)O)o1
NPC138139	Lambertiainc Acid	(1S,4aR,5S,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	CHEMBL463690	11869599	316.2	-4.526	4.215	4.248	3.0	1.0	50.44	4.0	3.0	InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20-/m0/s1	ZQHJXKYYELWEOK-CUDHKJQZSA-N	C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCc1ccoc1
NPC138142	JMSMAQNHTBWNAJ-PRPVSCSDSA-N	n.a.	n.a.	52952745	404.18	-4.367	3.214	3.737	7.0	2.0	94.45	1.0	3.0	InChI=1S/C22H28O7/c1-13-7-5-10-18-20(29-22(2,3)28-18)16(23)9-6-8-14-11-15(26-4)12-17(24)19(14)21(25)27-13/h5-6,8,10-13,16,18,20,23-24H,7,9H2,1-4H3/b8-6+,10-5+/t13-,16-,18-,20-/m0/s1	JMSMAQNHTBWNAJ-PRPVSCSDSA-N	C[C@H]1C/C=C/[C@H]2[C@H]([C@H](C/C=C/c3cc(cc(c3C(=O)O1)O)OC)O)OC(C)(C)O2
NPC138149	Farnesiferol A	7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one	CHEMBL1078138	7067262	382.21	-4.908	4.02	4.478	4.0	1.0	59.67	3.0	4.0	InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21+,24-/m0/s1	FCWYNTDTQPCVPG-WTMJVXIESA-N	C=C1CC[C@@H]2C(C)(C)[C@@H](CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1)O
NPC138161	HVUHXNVQSAMKTQ-UHFFFAOYSA-N	n.a.	n.a.	53309223	550.13	-9.003	2.823	6.533	9.0	2.0	136.43	4.0	6.0	InChI=1S/C32H22O9/c1-13-5-17-25(21(33)7-13)31(37)27-19(29(17)35)9-15(11-23(27)39-3)41-16-10-20-28(24(12-16)40-4)32(38)26-18(30(20)36)6-14(2)8-22(26)34/h5-12,33-34H,1-4H3	HVUHXNVQSAMKTQ-UHFFFAOYSA-N	Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1OC)Oc1cc3c(c(c1)OC)C(=O)c1c(cc(C)cc1O)C3=O)C2=O
NPC138177	NQLFKRRSBSAFQZ-UHFFFAOYSA-N	n.a.	n.a.	42608038	354.11	-3.955	3.353	4.073	6.0	3.0	96.22	1.0	4.0	InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(19(12)24)16-9-14(23)18-13(22)7-10(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3	NQLFKRRSBSAFQZ-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc(C3CC(=O)c4c(cc(cc4O3)O)O)c2O)O1
NPC138179	DMHADBQKVWXPPM-ABYLXWMUSA-N	n.a.	n.a.	n.a.	272.25	-6.454	5.44	6.105	0.0	0.0	0.0	1.0	1.0	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12?,17-8+,18-10-,19-11-	DMHADBQKVWXPPM-ABYLXWMUSA-N	CC(C)C1C=C/C(=C\C/C=C(\C)/CC/C=C(/C)\CC1)/C
NPC13818	KRZBCHWVBQOTNZ-PSEXTPKNSA-N	n.a.	CHEMBL249447	n.a.	516.13	-1.952	0.443	1.896	12.0	7.0	211.28	9.0	3.0	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1	KRZBCHWVBQOTNZ-PSEXTPKNSA-N	O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
NPC138180	CVKSZMJJSHWLSE-QFRBWOKISA-N	n.a.	n.a.	70678833	558.21	-3.702	2.384	4.064	11.0	0.0	140.71	10.0	5.0	InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1	CVKSZMJJSHWLSE-QFRBWOKISA-N	C[C@@H]1CC[C@@H]([C@@]2(C)[C@H]([C@@H]([C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)c1ccoc1)OC(=O)C)OC(=O)c1ccoc1)OC(=O)C
NPC138189	MWDFPCUZRNPYPD-PDPGQQONSA-N	n.a.	n.a.	15346573	616.41	-4.751	5.582	8.532	5.0	2.0	75.99	5.0	6.0	InChI=1S/C40H56O5/c1-22(2)24-17-26-28(19-30(24)42)40(10)16-12-14-38(7,8)35(40)34-33(26)44-36(45-34)27-18-25(23(3)4)31(43)20-29(27)39(9)15-11-13-37(5,6)32(39)21-41/h17-23,32-36,42-43H,11-16H2,1-10H3/t32-,33+,34-,35-,36+,39+,40+/m0/s1	MWDFPCUZRNPYPD-PDPGQQONSA-N	CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H]1[C@@H]2O[C@@H](c2cc(C(C)C)c(cc2[C@@]2(C)CCCC(C)(C)[C@@H]2C=O)O)O1
NPC138205	JNDPLDZUOFZXIG-ZDUSSCGKSA-N	n.a.	n.a.	101821354	354.11	-3.987	3.185	4.09	6.0	3.0	96.22	1.0	4.0	InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3/t13-/m0/s1	JNDPLDZUOFZXIG-ZDUSSCGKSA-N	CC1(C)C=Cc2c(ccc([C@@H]3COc4cc(cc(c4C3=O)O)O)c2O)O1
NPC138208	QFVCWQNGOCGQJL-YCRUPXPOSA-N	n.a.	n.a.	5321967	502.2	-4.571	3.373	3.908	7.0	3.0	113.29	11.0	3.0	InChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/b14-10-,15-11+	QFVCWQNGOCGQJL-YCRUPXPOSA-N	Cc1ccc(cc1)CC(C(C(=O)/C=C\c1ccc(c(c1)OC)O)C(=O)/C=C/c1ccc(c(c1)OC)O)O
NPC138212	Altissimacoumarin F	7-[(2R,3R)-2-hydroxy-3-[(2S,3S)-3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one	CHEMBL2071528	60201876	390.17	-4.017	2.805	2.797	7.0	1.0	90.66	8.0	3.0	InChI=1S/C21H26O7/c1-11(2)8-16-18(27-16)12(3)14(22)10-26-20-15(24-4)9-13-6-7-17(23)28-19(13)21(20)25-5/h6-9,12,14,16,18,22H,10H2,1-5H3/t12-,14+,16+,18+/m1/s1	INDVJVFRQZLXKM-XJOINEQPSA-N	COc1cc2ccc(=O)oc2c(c1OC[C@@H]([C@H]([C@@H]1O[C@H]1C=C(C)C)C)O)OC
NPC138213	WMSFKAGYLOMOFZ-NVUMFIOISA-N	n.a.	n.a.	n.a.	764.33	-2.97	0.902	2.131	16.0	4.0	242.63	18.0	4.0	InChI=1S/C38H52O16/c1-10-18(2)31(44)34(47)53-32-29(33(45)46)30(19(3)38(48)26(52-21(5)41)13-23(37(32,38)8)22-11-12-50-16-22)36(7,24-14-28(43)54-35(24,6)17-39)25(51-20(4)40)15-27(42)49-9/h11-12,16,18,23-26,29-32,39,44,48H,3,10,13-15,17H2,1-2,4-9H3,(H,45,46)/t18-,23-,24-,25+,26+,29+,30+,31+,32-,35+,36+,37+,38+/m0/s1	WMSFKAGYLOMOFZ-NVUMFIOISA-N	CC[C@H](C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]2([C@@H](C[C@@H](c3ccoc3)[C@]12C)OC(=O)C)O)[C@](C)([C@H]1CC(=O)O[C@]1(C)CO)[C@@H](CC(=O)OC)OC(=O)C)C(=O)O)O
NPC138219	Ardisiacrispin A	n.a.	CHEMBL500261	10328746	1060.55	-3.546	1.329	0.462	22.0	12.0	342.9	11.0	10.0	InChI=1S/C52H84O22/c1-46(2)27-7-11-49(5)28(8-12-52-29-15-47(3,21-55)13-14-51(29,22-68-52)30(57)16-50(49,52)6)48(27,4)10-9-31(46)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h21,23-45,53-54,56-65H,7-20,22H2,1-6H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49-,50+,51-,52+/m1/s1	JXTOWLUQSHIIDP-VKKSEJOZSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC138222	MVXFWIGJTYCCIF-NOWQDGDBSA-N	n.a.	n.a.	n.a.	137.98	-0.793	-0.867	-1.137	2.0	1.0	43.29	0.0	1.0	InChI=1S/C3H6O2S2/c4-3-1-6-7(5)2-3/h3-4H,1-2H2/t3-,7-/m0/s1	MVXFWIGJTYCCIF-NOWQDGDBSA-N	C1[C@@H](C[S@@](=O)S1)O
NPC138233	WOJKRRDDERNLBU-YXQWTSKDSA-N	n.a.	n.a.	11743436	430.31	-4.847	4.218	4.379	4.0	1.0	55.76	0.0	6.0	InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17+,18?,19+,20+,21-,23+,24+,25-,26+,27-/m1/s1	WOJKRRDDERNLBU-YXQWTSKDSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4C5CC(=O)[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)OC1
NPC138245	Rabdoinflexin B	n.a.	CHEMBL550840	14466855	350.21	-3.201	1.08	1.264	5.0	4.0	97.99	0.0	4.0	InChI=1S/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1	CUJHFFISDMEILV-PIBILOFFSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@@]4(C)[C@H](C[C@H]([C@@]3(C1=O)[C@@H]2O)O)C(C)(C)CC[C@@H]4O)O
NPC138248	Lusianthridin	7-methoxy-9,10-dihydrophenanthrene-2,5-diol	CHEMBL254187	442702	242.09	-3.904	3.339	3.687	3.0	2.0	49.69	1.0	3.0	InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3	RDKDIPDDUFMMMT-UHFFFAOYSA-N	COc1cc(O)c2c(c1)CCc1c2ccc(c1)O
NPC13826	Jatrorrhizine	2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol	CHEMBL251055	72323	688.44	-4.629	2.872	3.732	12.0	3.0	143.76	10.0	5.0	InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1	MXTLAHSTUOXGQF-UHFFFAOYSA-O	COC1=CC2=c3cc4ccc(c(c4c[n+]3CCC2=CC1=O)OC)OC
NPC138261	TZVDWGXUGGUMCE-JVHXOXOBSA-N	n.a.	n.a.	111220	426.39	-6.878	6.199	7.978	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23+,24+,25-,27-,28-,29-,30+/m1/s1	TZVDWGXUGGUMCE-JVHXOXOBSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2[C@H]1C)O
NPC138265	LBWPYRZGHYVSEL-UHFFFAOYSA-N	n.a.	n.a.	19775	254.3	-7.156	6.345	8.309	0.0	0.0	0.0	12.0	0.0	InChI=1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3	LBWPYRZGHYVSEL-UHFFFAOYSA-N	CCCCCC(C)CCCC(C)CCCC(C)C
NPC138270	LYWOIRXBEDUAPM-CMDKCIDSSA-N	n.a.	n.a.	n.a.	750.22	-4.301	1.753	3.357	16.0	2.0	232.4	11.0	6.0	InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m0/s1	LYWOIRXBEDUAPM-CMDKCIDSSA-N	C[C@H]1CC(=C2C(=O)c3c(ccc(c4ccc5c(c4O)C(=O)C4=C(C[C@H](C)[C@@H]([C@]4(COC(=O)C)O5)OC(=O)C)O)c3O)O[C@@]2(COC(=O)C)[C@H]1OC(=O)C)O
NPC138272	XTLWNMXYCHABQH-UZUZGVRPSA-N	n.a.	n.a.	n.a.	440.4	-7.106	5.294	7.239	1.0	1.0	20.23	0.0	5.0	InChI=1S/C31H52O/c1-25(2)16-17-27(5)18-19-28(6)21(22(27)20-25)10-14-31(9)29(7)13-12-24(32)26(3,4)23(29)11-15-30(28,31)8/h20-21,23-24,32H,10-19H2,1-9H3/t21-,23+,24+,27-,28-,29+,30+,31-/m1/s1	XTLWNMXYCHABQH-UZUZGVRPSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@]4(C)[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)C2=C1
NPC138287	LWEHRPZXRYZMDC-UJPOAAIJSA-N	n.a.	n.a.	15098566	302.1	-0.591	-0.575	-0.712	8.0	5.0	128.84	4.0	2.0	InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1	LWEHRPZXRYZMDC-UJPOAAIJSA-N	COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC138288	Lespeflorin B4	(2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL562301	25243248	301.14	-0.847	-0.23	0.121	6.0	2.0	84.22	4.0	3.0	InChI=1S/C30H36O6/c1-16(2)7-10-19-15-20(11-14-23(19)31)29-28(35)27(34)24-26(33)21(12-8-17(3)4)25(32)22(30(24)36-29)13-9-18(5)6/h7-9,11,14-15,28-29,31-33,35H,10,12-13H2,1-6H3/t28-,29+/m0/s1	HPUMCKZHBQPWBN-URLMMPGGSA-N	CC(=CCc1cc(ccc1O)[C@@H]1[C@H](C(=O)c2c(c(CC=C(C)C)c(c(CC=C(C)C)c2O1)O)O)O)C
NPC138291	BTVSNVKVWQGSKK-ZDUSSCGKSA-N	n.a.	n.a.	12098358	316.09	-3.682	2.641	2.881	6.0	2.0	85.22	3.0	3.0	InChI=1S/C17H16O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3/t13-/m0/s1	BTVSNVKVWQGSKK-ZDUSSCGKSA-N	COc1cc(c2C(=O)C[C@@H](c3ccccc3O)Oc2c1OC)O
NPC138299	Amentoflavone	8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL63354	5281600	540.31	-5.04	4.069	5.236	7.0	2.0	110.13	11.0	4.0	InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H	YUSWMAULDXZHPY-UHFFFAOYSA-N	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
NPC13830	AFXFTKGOFINZCJ-SASXRNCOSA-N	n.a.	n.a.	n.a.	488.35	-3.95	3.643	4.152	5.0	4.0	97.99	2.0	5.0	InChI=1S/C20H26O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h8-9,12,14-15,17,24H,6-7H2,1-5H3/t9-,12+,14+,15-,17+,20-/m1/s1	AFXFTKGOFINZCJ-SASXRNCOSA-N	CC[C@@H](C)C(=O)O[C@H]1CC(=C2C(=O)C=C(C)[C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)O)C
NPC138303	GKQDCRVVJYVECB-LKUYUNCQSA-N	n.a.	CHEMBL443672	21588199	284.25	-2.621	3.634	3.09	0.0	0.0	0.0	13.0	0.0	InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(35)39-28-19(2)17-31-20(3)15-24-26(30(24,5)6)23(27(31)36)16-22(18-33)29(32(28,31)37)38-21(4)34/h11-14,16-17,20,23-24,26,28-29,33,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,28+,29-,31+,32-/m1/s1	GKQDCRVVJYVECB-LKUYUNCQSA-N	CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](OC(=O)C)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C
NPC138305	JTVCHHJMCONHTC-UHFFFAOYSA-N	n.a.	n.a.	324957	216.04	-2.929	1.236	1.641	4.0	1.0	59.67	0.0	3.0	InChI=1S/C12H8O4/c13-9-4-3-8-6-7-2-1-5-15-11(7)10(14)12(8)16-9/h1,3-6,14H,2H2	JTVCHHJMCONHTC-UHFFFAOYSA-N	C1=COc2c(C1)cc1ccc(=O)oc1c2O
NPC138306	RTBLDXVIGWSICW-JMSVASOKSA-N	n.a.	n.a.	12308843	204.19	-5.648	4.744	5.034	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3/t11-,12-,15+/m1/s1	RTBLDXVIGWSICW-JMSVASOKSA-N	CC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1)C3(C)C
NPC138334	Oblonganoside I	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL2253396	76330021	536.19	-2.433	0.692	1.081	12.0	8.0	198.76	7.0	4.0	InChI=1S/C41H66O14/c1-20-9-14-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(54-33-30(48)27(45)22(44)18-52-33)37(3,19-43)24(36)10-13-39(25,38)5/h7,20,22-34,42-49,51H,8-19H2,1-6H3/t20-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,36+,37+,38-,39-,40-,41+/m1/s1	OQQOYQUBUVPAAU-GONOXXPTSA-N	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC138335	DGUIKAVSMBLZCL-HHDROYBHSA-N	n.a.	n.a.	10087144	316.2	-3.142	2.881	3.202	3.0	1.0	54.37	1.0	3.0	InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1	DGUIKAVSMBLZCL-HHDROYBHSA-N	C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@H](C(=O)C[C@]23C)O)[C@H]1C
NPC138347	FRMCCTDTYSRUBE-UHFFFAOYSA-N	n.a.	n.a.	522266	220.18	-4.688	3.726	4.032	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3	FRMCCTDTYSRUBE-UHFFFAOYSA-N	C=C1CCC2C(C3C1CCC3(C)O)C2(C)C
NPC138356	DMAQLTLNFFADJT-BFSKCCPLSA-N	n.a.	n.a.	n.a.	484.34	-2.98	2.196	1.964	7.0	7.0	141.61	5.0	4.0	InChI=1S/C27H48O7/c1-13(2)22(32)17(29)10-14(3)15-11-18(30)24-25(15,4)9-7-20-26(5)8-6-16(28)23(33)21(26)19(31)12-27(20,24)34/h13-24,28-34H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+/m1/s1	DMAQLTLNFFADJT-BFSKCCPLSA-N	CC(C)[C@@H]([C@@H](C[C@@H](C)[C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H]([C@@H]([C@@H]3[C@@H](C[C@@]21O)O)O)O)O)O)O
NPC138360	3',4'-Didemethylnobiletin	2-(3,4-dihydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one	CHEMBL438292	5318041	378.16	-4.733	3.726	3.865	6.0	0.0	62.58	5.0	3.0	InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3	ZDLYNMZEAFURQY-UHFFFAOYSA-N	COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(c(c1)O)O
NPC138362	QDWPZXYTXRKVRK-XYMMJAOASA-N	n.a.	n.a.	n.a.	824.33	-4.29	2.108	3.987	16.0	0.0	210.4	19.0	3.0	InChI=1S/C43H52O16/c1-22-34(53-25(4)45)19-33-37(55-27(6)47)18-32(21-52-24(3)44)36(59-42(51)38(56-28(7)48)17-31-15-13-12-14-16-31)20-35(54-26(5)46)23(2)40(57-29(8)49)41(58-30(9)50)39(22)43(33,10)11/h12-18,33-37,41H,19-21H2,1-11H3/b32-18+,38-17-,40-23+/t33-,34-,35+,36-,37-,41+/m0/s1	QDWPZXYTXRKVRK-XYMMJAOASA-N	CC1=C2[C@H](/C(=C(/C)\[C@@H](C[C@@H](/C(=C/[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)/COC(=O)C)OC(=O)/C(=C/c1ccccc1)/OC(=O)C)OC(=O)C)/OC(=O)C)OC(=O)C
NPC138367	KUPPZVXLWANEJJ-MYWYGCJPSA-N	n.a.	n.a.	6325691	346.18	-2.981	1.704	2.264	5.0	0.0	69.67	3.0	3.0	InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17?,20+/m1/s1	KUPPZVXLWANEJJ-MYWYGCJPSA-N	C/C=C(\C)/C(=O)OC1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C
NPC138370	Methylindole-3-Carboxylate	methyl 1H-indole-3-carboxylate	CHEMBL2270066	589098	364.15	-3.428	1.281	2.373	7.0	3.0	109.36	1.0	5.0	InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3	QXAUTQFAWKKNLM-UHFFFAOYSA-N	COC(=O)c1c[nH]c2ccccc12
NPC138372	Ailanquassin A	n.a.	CHEMBL476295	15432541	426.39	-6.292	5.252	6.648	1.0	1.0	20.23	0.0	5.0	InChI=1S/C19H24O7/c1-8-4-12(20)26-15(8)17(3)6-11-18-7-24-19(23,16(17)18)14(22)9(2)10(18)5-13(21)25-11/h4,9-11,14-16,22-23H,5-7H2,1-3H3/t9-,10+,11-,14-,15+,16-,17-,18-,19+/m1/s1	QFFKFFIFIWKYEB-MWVFVGDUSA-N	CC1=CC(=O)O[C@@H]1[C@@]1(C)C[C@@H]2[C@@]34CO[C@@]([C@@H]([C@H](C)[C@@H]3CC(=O)O2)O)([C@H]14)O
NPC138374	3-Epi-Taraxerol	(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol	CHEMBL470462	12443227	248.14	-2.712	2.106	2.371	3.0	0.0	43.37	3.0	2.0	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24+,27-,28-,29-,30+/m0/s1	GGGUGZHBAOMSFJ-VONAQYPGSA-N	O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C
NPC138397	GKMHSJYLRXLVRG-QZMSTDJESA-N	n.a.	n.a.	90429320	418.32	-5.366	4.42	5.021	1.0	1.0	20.23	8.0	1.0	InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14+,25-15+,26-18+/t28-/m1/s1	GKMHSJYLRXLVRG-QZMSTDJESA-N	CC(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O)/C)C
NPC138408	Tomentosin	(3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one	CHEMBL1164483	155173	313.24	-6.104	5.473	6.495	2.0	0.0	29.43	1.0	4.0	InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1	AVFIYMSJDDGDBQ-CUOATXAZSA-N	C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2
NPC138421	PTFVTLJMXFJEBC-UHFFFAOYSA-N	n.a.	n.a.	n.a.	344.02	-4.497	0.85	1.479	9.0	2.0	128.57	1.0	5.0	InChI=1S/C16H8O9/c1-21-14-10(18)9(17)8-7-6-4(15(19)24-13(7)14)2-5-11(23-3-22-5)12(6)25-16(8)20/h2,17-18H,3H2,1H3	PTFVTLJMXFJEBC-UHFFFAOYSA-N	COc1c(c(c2c3c4c(cc5c(c4oc2=O)OCO5)c(=O)oc13)O)O
NPC138432	LWIGRTRTVVPXOZ-PROFRHMCSA-N	n.a.	n.a.	16078254	464.22	-4.1	3.936	6.083	6.0	2.0	93.06	4.0	6.0	InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21?,27+,28-/m0/s1	LWIGRTRTVVPXOZ-PROFRHMCSA-N	CC(=CCc1c(cc(c2C(=O)C3=C[C@H]4CC5C(C)(C)O[C@](CC=C(C)C)(C4=O)[C@]35Oc12)O)O)C
NPC138433	QXVXYNOIXUIXBI-RHGXJLFNSA-N	n.a.	n.a.	n.a.	284.21	-5.619	4.99	5.661	1.0	0.0	13.14	2.0	3.0	InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18+,20+/m0/s1	QXVXYNOIXUIXBI-RHGXJLFNSA-N	C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1
NPC138438	Ficuseptamine B	6-(dimethylamino)-1-(3-hydroxy-4-methoxyphenyl)hexan-1-one	CHEMBL1088609	44614017	314.19	-4.296	3.333	4.463	3.0	2.0	57.53	1.0	3.0	InChI=1S/C15H23NO3/c1-16(2)10-6-4-5-7-13(17)12-8-9-15(19-3)14(18)11-12/h8-9,11,18H,4-7,10H2,1-3H3	KHPBRJKLVIUPRG-UHFFFAOYSA-N	COc1ccc(cc1O)C(=O)CCCCCN(C)C
NPC138440	RBZYGQJEMWGTOH-UHFFFAOYSA-M	n.a.	n.a.	44134688	302.22	-5.128	4.389	6.245	2.0	1.0	37.3	13.0	0.0	InChI=1S/C20H30O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);/q;+1/p-1	RBZYGQJEMWGTOH-UHFFFAOYSA-M	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-].[Na+]
NPC138453	WHBOJASDMBSUJJ-DRGANMMISA-N	n.a.	n.a.	101623725	1116.57	-3.607	1.822	2.261	23.0	12.0	359.97	14.0	9.0	InChI=1S/C55H88O23/c1-24-34(59)38(63)42(67)46(73-24)77-44-35(60)28(58)20-71-48(44)76-33-12-13-51(5)31(52(33,6)23-56)11-14-54(8)32(51)10-9-26-27-19-50(3,4)15-17-55(27,18-16-53(26,54)7)49(69)78-47-43(68)40(65)37(62)30(75-47)22-72-45-41(66)39(64)36(61)29(74-45)21-70-25(2)57/h9,24,27-48,56,58-68H,10-23H2,1-8H3/t24-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52-,53+,54+,55-/m0/s1	WHBOJASDMBSUJJ-DRGANMMISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O3)O)O)O)O2)O)O)O)[C@]1(C)CO)O)O)O)O)O
NPC138460	FNVCLGWRMXTDSM-WOJBJXKFSA-N	n.a.	n.a.	442150	386.14	-3.905	2.513	3.451	7.0	0.0	92.04	5.0	3.0	InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1	FNVCLGWRMXTDSM-WOJBJXKFSA-N	CC(=CC(=O)O[C@@H]1[C@@H](c2c(ccc3ccc(=O)oc23)OC1(C)C)OC(=O)C)C
NPC138469	GMPPKSLKMRADRM-SWLSCSKDSA-N	n.a.	n.a.	12314983	290.08	-2.581	1.3	1.369	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15+/m0/s1	GMPPKSLKMRADRM-SWLSCSKDSA-N	c1cc(cc2c1C[C@@H]([C@@H](c1cc(c(c(c1)O)O)O)O2)O)O
NPC138472	Salvinolone	(4aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one	CHEMBL497254	11723174	339.15	-2.791	2.951	3.154	5.0	0.0	40.16	2.0	5.0	InChI=1S/C20H26O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9-11,22-23H,6-8H2,1-5H3/t20-/m0/s1	NPADGWOASIJKSB-FQEVSTJZSA-N	O=C1C=C2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C
NPC138474	AAVHZKFQSMDUHO-IQXNNHECSA-N	n.a.	n.a.	n.a.	814.51	-3.785	3.536	3.414	14.0	9.0	228.22	10.0	6.0	InChI=1S/C43H74O14/c1-21-30(47)32(49)34(51)36(54-21)57-35-33(50)31(48)24(20-44)55-37(35)56-29-15-17-40(6)25-12-11-22-23(43(9,52)27(45)14-16-38(2,3)53-10)13-18-41(22,7)42(25,8)28(46)19-26(40)39(29,4)5/h14,16,21-37,44-52H,11-13,15,17-20H2,1-10H3/b16-14+/t21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,40+,41+,42-,43-/m0/s1	AAVHZKFQSMDUHO-IQXNNHECSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H](CC[C@@]4(C)[C@]3(C)[C@H](C[C@H]2C1(C)C)O)[C@@](C)([C@H](/C=C/C(C)(C)OC)O)O)O)O)O)O)O
NPC13848	PPBISUGOQDBBEL-UHFFFAOYSA-N	n.a.	n.a.	10338211	354.15	-4.229	3.931	4.541	5.0	2.0	68.15	2.0	4.0	InChI=1S/C21H22O5/c1-21(2)9-8-15-16(26-21)6-4-12-10-13(11-25-20(12)15)14-5-7-17(24-3)19(23)18(14)22/h4-9,13,22-23H,10-11H2,1-3H3	PPBISUGOQDBBEL-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc3CC(COc23)c2ccc(c(c2O)O)OC)O1
NPC138487	VZTUIEROBZXUFA-MRXNPFEDSA-N	n.a.	CHEMBL476501	443422	208.15	-2.877	2.251	2.834	2.0	1.0	37.3	1.0	2.0	InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1	VZTUIEROBZXUFA-MRXNPFEDSA-N	COc1ccc2C[C@@H]3c4cc5c(cc4CCN3Cc2c1OC)OCO5
NPC138488	BMCZTYDZHNTKPR-UHFFFAOYSA-N	n.a.	n.a.	185605	341.16	-1.823	2.946	2.413	5.0	1.0	51.16	3.0	4.0	InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3	BMCZTYDZHNTKPR-UHFFFAOYSA-N	COc1ccc2CC3c4cc(c(cc4CCN3Cc2c1OC)O)OC
NPC138489	YDDGKXBLOXEEMN-WOJBJXKFSA-N	n.a.	n.a.	65018	474.08	-3.503	3.427	1.672	12.0	6.0	208.12	11.0	2.0	InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/t19-,20-/m1/s1	YDDGKXBLOXEEMN-WOJBJXKFSA-N	c1cc(c(cc1C=CC(=O)O[C@H]([C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)O)O
NPC138502	AZJIUNJISQOUNR-AYGHAXAXSA-N	n.a.	CHEMBL3426523	n.a.	387.2	-5.05	4.02	4.227	6.0	1.0	64.3	5.0	6.0	InChI=1S/C20H32O2/c1-12-13-6-7-15-19(4)9-5-8-18(2,3)16(19)14(21)11-20(15,10-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,19+,20+/m1/s1	AZJIUNJISQOUNR-AYGHAXAXSA-N	C=C1[C@@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4[C@H](C[C@]3(C2)[C@@H]1O)O
NPC13851	YEDFEBOUHSBQBT-UHFFFAOYSA-N	n.a.	n.a.	147806	240.08	-2.702	0.955	2.066	3.0	1.0	46.53	1.0	3.0	InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H	YEDFEBOUHSBQBT-UHFFFAOYSA-N	c1ccc(cc1)C1C(C(=O)c2ccccc2O1)O
NPC138523	ABISXPCYLBDMKP-QVQLBTGDSA-N	n.a.	n.a.	44179427	446.16	-3.88	2.411	2.179	9.0	1.0	101.91	5.0	4.0	InChI=1S/C23H26O9/c1-11-7-12-8-14(26-3)18(27-4)20(28-5)16(12)17-13(22(24)23(11,2)32-25)9-15-19(21(17)29-6)31-10-30-15/h8-9,11,25H,7,10H2,1-6H3/t11-,23-/m1/s1	ABISXPCYLBDMKP-QVQLBTGDSA-N	C[C@@H]1Cc2cc(c(c(c2-c2c(cc3c(c2OC)OCO3)C(=O)[C@]1(C)OO)OC)OC)OC
NPC138527	VWLSPPQJJDUUFR-XXHVQFJZSA-N	n.a.	n.a.	n.a.	431.19	-4.053	3.328	2.974	8.0	1.0	90.6	3.0	6.0	InChI=1S/C23H29NO7/c1-10-8-14(28-21(10)25)13-9-15-17-16-11(2)19(20-18(27-4)12(3)22(26)29-20)31-23(16,30-15)6-5-7-24(13)17/h10-11,13-17H,5-9H2,1-4H3/b20-19+/t10-,11-,13-,14-,15+,16+,17-,23+/m0/s1	VWLSPPQJJDUUFR-XXHVQFJZSA-N	C[C@H]1C[C@@H]([C@@H]2C[C@@H]3[C@H]4[C@H]5[C@H](C)/C(=C\6/C(=C(C)C(=O)O6)OC)/O[C@@]5(CCCN24)O3)OC1=O
NPC13853	LYASLLJCOCDXTP-ZEUZMGHUSA-N	n.a.	n.a.	n.a.	592.36	-2.976	5.674	10.3	4.0	3.0	69.92	7.0	5.0	InChI=1S/C40H48O4/c1-20(2)12-11-13-27-24(9)15-17-28-34(27)39(43)38(42)31(23(7)8)35(28)36-30(18-21(3)4)44-40-33-26(16-14-25(10)32(33)36)19-29(22(5)6)37(40)41/h12,14-19,22-23,30,35-36,41-42H,11,13H2,1-10H3/t30-,35+,36-/m1/s1	LYASLLJCOCDXTP-ZEUZMGHUSA-N	CC(=CCCc1c(C)ccc2c1C(=O)C(=C(C(C)C)[C@H]2[C@@H]1[C@@H](C=C(C)C)Oc2c3c(ccc(C)c13)cc(C(C)C)c2O)O)C
NPC138534	Stemofoline	n.a.	CHEMBL2304257	44448167	302.05	-3.642	0.675	0.567	7.0	3.0	118.9	2.0	3.0	InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3/b19-18-/t11-,13-,14?,15+,16+,21-,22+/m0/s1	DTVYAHOULQCSMS-JQANZLKUSA-N	CCCC[C@]12C3CCN2[C@H]2C[C@H]1O[C@@]13[C@@H]2[C@H](C)/C(=C/2\C(=C(C)C(=O)O2)OC)/O1
NPC138549	ITWCBKGNWXDVFP-XTAFZBPGSA-N	n.a.	n.a.	639643	268.09	-0.811	-0.285	-0.182	6.0	4.0	107.22	4.0	2.0	InChI=1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12+,13+/m1/s1	ITWCBKGNWXDVFP-XTAFZBPGSA-N	c1ccc(cc1)[C@H]([C@H]([C@@H]([C@@H]1[C@@H](CC(=O)O1)O)O)O)O
NPC138556	GWQCNWWIXOLIAV-VIFPVBQESA-N	n.a.	n.a.	91746663	214.14	-5.988	4.409	5.452	1.0	0.0	13.14	0.0	3.0	InChI=1S/C15H18O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h7-9H,4-6H2,1-3H3/t9-/m0/s1	GWQCNWWIXOLIAV-VIFPVBQESA-N	C[C@H]1CCc2c(C)cc3c(c(C)co3)c2C1
NPC138569	QDCGSCBAIQIGDY-ZSZQSSIHSA-N	n.a.	n.a.	180514	300.17	-4.065	3.991	4.565	3.0	1.0	46.53	4.0	3.0	InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/t14-,16+,19+/m0/s1	QDCGSCBAIQIGDY-ZSZQSSIHSA-N	CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)C=Cc1ccc(cc1)O
NPC138572	HXTFHSYLYXVTHC-VVPRDUQFSA-N	n.a.	n.a.	42607901	544.43	-7.205	6.641	9.061	2.0	0.0	26.3	8.0	6.0	InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10?,16-,18?,20-,21+,22?,23-,24-,25?,26+,27+/m0/s1	HXTFHSYLYXVTHC-VVPRDUQFSA-N	CC1[C@@H](C([C@@H]([C@H](OCC2[C@H]([C@@H](C([C@H](Oc3cc(c4C(=O)C[C@@H](c5ccc(cc5)O)Oc4c3)O)O2)O)O)O)O1)O)O)O
NPC138577	NCHZAFAGBAEJJJ-UHECEFMRSA-N	n.a.	n.a.	n.a.	408.19	-3.823	3.126	4.39	5.0	4.0	97.99	9.0	2.0	InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+/t22-/m1/s1	NCHZAFAGBAEJJJ-UHECEFMRSA-N	C=C(C)[C@@H](CC/C(=C/Cc1c(ccc(C(=O)/C=C/c2ccc(cc2)O)c1O)O)/C)O
NPC13858	(+)-30-O-Methyltaxifolin	(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL9353	26194552	383.32	-2.5	4.812	6.547	2.0	1.0	32.86	18.0	1.0	InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1	JWYULKXTGMJKKM-JKSUJKDBSA-N	COc1cc(ccc1O)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O
NPC138582	JQVAMWPWHPTLNU-UHFFFAOYSA-N	n.a.	n.a.	81630	235.96	-3.36	1.529	1.887	4.0	0.0	52.6	2.0	1.0	InChI=1S/C8H6Cl2O4/c1-13-7-3(9)6(12)8(14-2)4(10)5(7)11/h1-2H3	JQVAMWPWHPTLNU-UHFFFAOYSA-N	COC1=C(C(=O)C(=C(C1=O)Cl)OC)Cl
NPC138583	DTCAYZSGTFVMFV-RSUMPKCXSA-N	n.a.	n.a.	n.a.	346.18	-3.893	1.604	1.748	5.0	1.0	80.67	2.0	4.0	InChI=1S/C20H26O5/c1-11-12-5-6-14(21)20(9-12,16(11)22)10-13-15-18(2,17(23)25-13)7-4-8-19(15,3)24/h5-6,12-13,15-16,22,24H,1,4,7-10H2,2-3H3/t12-,13-,15-,16-,18-,19-,20+/m1/s1	DTCAYZSGTFVMFV-RSUMPKCXSA-N	C=C1[C@@H]2C=CC(=O)[C@](C2)(C[C@@H]2[C@@H]3[C@@](C)(CCC[C@@]3(C)O)C(=O)O2)[C@@H]1O
NPC138586	TUCMDDWTBVMRTP-UHFFFAOYSA-N	n.a.	n.a.	33532	262.23	-5.436	4.39	6.034	1.0	0.0	17.07	13.0	0.0	InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3	TUCMDDWTBVMRTP-UHFFFAOYSA-N	CCC=CCC=CCC=CCCCCCCCC=O
NPC138591	RDQAKTSDUZUBQC-MVWJERBFSA-N	n.a.	n.a.	131636964	232.15	-2.946	2.809	3.314	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m0/s1	RDQAKTSDUZUBQC-MVWJERBFSA-N	CC(=C1[C@@H]2C=C(C)C(=O)C[C@@H]2[C@@H](C)CC1=O)C
NPC138598	RIJNMHDHICMZHI-PLZPLNIXSA-N	n.a.	n.a.	n.a.	438.19	-2.642	0.244	0.635	9.0	3.0	147.43	2.0	4.0	InChI=1S/C22H30O9/c1-7-6-10(24)18(28)21(4)11(7)16(30-9(3)23)19-22(5)12(14(26)20(29)31-19)8(2)13(25)15(27)17(21)22/h6,8,11-19,25-28H,1-5H3/t8-,11-,12-,13-,14-,15+,16-,17-,18-,19-,21+,22+/m1/s1	RIJNMHDHICMZHI-PLZPLNIXSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1[C@H]([C@@H]1[C@@]3(C)[C@H]([C@@H](C)[C@H]([C@@H]([C@H]23)O)O)[C@H](C(=O)O1)O)OC(=O)C)O
NPC138603	AEMOLEFTQBMNLQ-BKBMJHBISA-N	n.a.	n.a.	445929	194.04	-0.043	-1.521	-1.984	7.0	5.0	127.45	1.0	1.0	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1	AEMOLEFTQBMNLQ-BKBMJHBISA-N	[C@@H]1([C@H]([C@@H](C(=O)O)O[C@@H]([C@@H]1O)O)O)O
NPC138615	Alstolucine E	n.a.	CHEMBL1651103	14707763	458.38	-5.043	5.106	5.767	3.0	3.0	60.69	4.0	4.0	InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12+,15-,20+/m0/s1	LNRAHCYSFBURKI-RCJHKNESSA-N	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@H](CN2CC4)C(=O)C)cccc3O
NPC138621	Dammara-20(21),24-Diene-3Beta,6Alpha,12Beta-Triol	(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol	CHEMBL1939358	57393678	622.35	-4.77	4.232	6.57	8.0	3.0	130.36	14.0	5.0	InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10,20-26,31-33H,3,9,11-17H2,1-2,4-8H3/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1	PVFYPUURNFDINN-ACLGHVBBSA-N	CC(=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O)O)O)C
NPC138623	WGLJDQYUOYCSPY-LXBDKUERSA-N	n.a.	n.a.	n.a.	770.84	-3.762	1.628	2.39	10.0	4.0	138.71	12.0	3.0	InChI=1S/C23H25Br4N3O7/c1-11(31)29-10-17(32)12-6-13(24)19(14(25)7-12)36-5-3-4-28-22(34)16-9-23(37-30-16)8-15(26)20(35-2)18(27)21(23)33/h6-8,17,21,32-33H,3-5,9-10H2,1-2H3,(H,28,34)(H,29,31)/t17-,21+,23-/m0/s1	WGLJDQYUOYCSPY-LXBDKUERSA-N	CC(=NC[C@@H](c1cc(c(c(c1)Br)OCCCNC(=O)C1=NO[C@@]2(C=C(C(=C([C@H]2O)Br)OC)Br)C1)Br)O)O
NPC138630	DKZZSXIGMYMOLZ-AYADQQEJSA-N	n.a.	n.a.	23583512	471.23	-4.176	1.7	2.567	8.0	2.0	115.18	3.0	5.0	InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26-/m0/s1	DKZZSXIGMYMOLZ-AYADQQEJSA-N	CC1=CCC[C@H]2[C@@]1(C)[C@H]([C@@H]([C@@]1(C)[C@]2(C)[C@H](C[C@@]2(CC(=O)OC2)O1)OC(=O)c1cccnc1)O)O
NPC138631	IYBATDVJOWONSJ-YNBDWAATSA-N	n.a.	n.a.	n.a.	712.42	-5.332	4.103	5.024	10.0	2.0	129.98	5.0	5.0	InChI=1S/C41H60O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-32,34-38,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,28-13+/t23-,24-,26-,29-,30+,31-,32-,34-,35-,36-,37-,38+,40+,41+/m0/s1	IYBATDVJOWONSJ-YNBDWAATSA-N	CC[C@H](C)[C@@H]1[C@@H](C)C=C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C(\C)/[C@@]4(CC(=O)C(=C[C@H]4C(=O)O3)C)O)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)O2)O1
NPC138641	Stellerarin	n.a.	CHEMBL2375485	72714533	264.14	-4.005	1.487	2.43	4.0	0.0	51.36	0.0	4.0	InChI=1S/C37H50O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h12-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-11,15,18,21-22H2,1-5H3/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1	KDQHHGQIEDEXPF-DQPUDTEZSA-N	CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(C[C@]4([C@@H](C=C(C)C4=O)[C@]3([C@H](C)[C@H]1OC(=O)c1ccccc1)O)O)CO)C2(C)C
NPC138647	SSZZFAJCDFWCJW-JCJKHTMNSA-N	n.a.	CHEMBL3623293	n.a.	526.21	-2.124	-0.111	-0.439	12.0	8.0	198.76	12.0	3.0	InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14-,15-/m1/s1	SSZZFAJCDFWCJW-JCJKHTMNSA-N	O=C1O[C@@H]2[C@@H](C1=C)C[C@H]1O[C@]1(C)CC[C@@H]1[C@](C2)(C)O1
NPC138651	LTJBSRZVOSDZRD-XXGCPNSDSA-N	n.a.	n.a.	n.a.	614.22	-2.497	0.027	0.946	15.0	8.0	242.13	14.0	3.0	InChI=1S/C28H38O15/c1-4-27(3,37)9-5-6-14(2)23(35)43-24(36)16-10-15(7-8-17(16)31)40-25-21(20(33)19(32)18(11-29)41-25)42-26-22(34)28(38,12-30)13-39-26/h4,6-8,10,18-22,25-26,29-34,37-38H,1,5,9,11-13H2,2-3H3/t18-,19-,20+,21-,22-,25-,26+,27-,28+/m1/s1	LTJBSRZVOSDZRD-XXGCPNSDSA-N	C=C[C@](C)(CCC=C(C)C(=O)OC(=O)c1cc(ccc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@H]([C@](CO)(CO1)O)O)O
NPC138658	LTTSWSWZQNISIB-MAFYLMBFSA-N	n.a.	n.a.	70698168	1076.58	-3.564	1.757	1.626	22.0	13.0	346.06	11.0	10.0	InChI=1S/C53H88O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h23-46,54-66H,8-22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48+,49-,50+,51-,52+,53-/m0/s1	LTTSWSWZQNISIB-MAFYLMBFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24[C@@H]5C[C@@](C)(CC[C@]5(CO4)[C@@H](C[C@@]32C)O)CO)C1(C)C)O)O)O)O)O
NPC138660	NHHVCMQEIZXJDB-UHFFFAOYSA-N	n.a.	n.a.	120676	548.3	-3.006	1.938	2.113	9.0	4.0	138.82	4.0	6.0	InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,27,32,34-35H,5-10,12-14H2,1-4H3	NHHVCMQEIZXJDB-UHFFFAOYSA-N	CC1C(C(CC(O1)OC1CCC2(C)C(CCC3C2C(=O)C(C2(C)C(CCC32O)C2=CC(=O)OC2)O)C1)OC)O
NPC138668	WEZNHIWHEVJNDO-DNDSGMOKSA-N	n.a.	n.a.	n.a.	803.65	-2.627	4.976	9.113	11.0	8.0	189.17	39.0	1.0	InChI=1S/C45H89NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-38(49)44(54)46-36(34-55-45-43(53)42(52)41(51)39(33-47)56-45)40(50)37(48)31-28-25-22-20-19-21-24-27-30-35(2)3/h35-43,45,47-53H,4-34H2,1-3H3,(H,46,54)/t36-,37+,38+,39+,40-,41-,42-,43-,45+/m0/s1	WEZNHIWHEVJNDO-DNDSGMOKSA-N	CCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O)O
NPC138672	ZTOKIAYQNMCRRX-LITXNWCZSA-N	n.a.	n.a.	n.a.	962.07	-6.204	0.429	1.49	27.0	17.0	479.32	1.0	10.0	InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59)/t11-,21-,34+,35-,36-/m0/s1	ZTOKIAYQNMCRRX-LITXNWCZSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H](COC2=O)OC(=O)c2cc(c(c(c2-c2c4c(-c5c6c([C@@H]([C@@H]([C@H]3OC4=O)OC6=O)C(=O)O)c(c(c5O)O)O)c(c(c2O)O)O)O)O)O)c(c(c1O)O)O
NPC138673	MYKIQRNRIUNMLZ-SVCYOSMNSA-N	n.a.	n.a.	n.a.	486.14	-2.414	-0.685	-0.61	13.0	6.0	197.74	7.0	4.0	InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(24)31-10(9)5-12(11)32-19-17(16(26)15(25)13(6-22)33-19)34-20-18(27)21(28,7-23)8-30-20/h2-5,13,15-20,22-23,25-28H,6-8H2,1H3/t13-,15-,16+,17-,18+,19-,20+,21-/m1/s1	MYKIQRNRIUNMLZ-SVCYOSMNSA-N	COc1cc2ccc(=O)oc2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O
NPC138685	BIYKZVKORGTONM-OZVPVNTFSA-N	n.a.	n.a.	n.a.	474.37	-4.393	4.4	4.981	4.0	4.0	80.92	1.0	5.0	InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21-,22+,23+,24+,27+,28-,29-,30+/m1/s1	BIYKZVKORGTONM-OZVPVNTFSA-N	CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)[C@H]([C@@H]1O)O)O
NPC138688	FDQAOULAVFHKBX-UHFFFAOYSA-N	n.a.	n.a.	3085830	482.12	-4.792	2.524	2.015	10.0	5.0	155.14	4.0	5.0	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3	FDQAOULAVFHKBX-UHFFFAOYSA-N	COc1cc(ccc1O)C1C(CO)Oc2cc(ccc2O1)C1C(C(=O)c2c(cc(cc2O1)O)O)O
NPC138691	IPWUXBATRUGPLD-VIRRBAFHSA-N	n.a.	n.a.	102014180	566.12	-5.307	2.509	5.711	10.0	4.0	159.8	5.0	6.0	InChI=1S/C35H58O10/c1-18(36)23-12-15-35(39)25-9-8-21-16-22(10-13-33(21,4)24(25)11-14-34(23,35)5)44-27-17-26(40-6)30(20(3)42-27)45-32-29(38)31(41-7)28(37)19(2)43-32/h8,18-20,22-32,36-39H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-/m0/s1	IPWUXBATRUGPLD-VIRRBAFHSA-N	C[C@@H]([C@H]1CC[C@@]2([C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)OC)O)OC)O)O
NPC1387	GIBJEWOSWWYJSK-VPHKHRPNSA-N	n.a.	n.a.	15276139	206.2	-5.36	5.144	5.787	0.0	0.0	0.0	6.0	0.0	InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,15H,7,11-12H2,1-5H3/b10-8+,14-6-/t15-/m1/s1	GIBJEWOSWWYJSK-VPHKHRPNSA-N	C/C=C(/C)\C=C\C[C@H](C)CCC=C(C)C
NPC138710	FTAGQROYQYQRHF-CBVHGRPESA-N	n.a.	n.a.	24875302	282.1	-0.498	-2.696	-2.099	9.0	6.0	149.07	3.0	2.0	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1	FTAGQROYQYQRHF-CBVHGRPESA-N	CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCC(=O)O)O
NPC138714	RLSVGFPVFKWRKH-YHGBQTNRSA-N	n.a.	n.a.	66555987	434.32	-5.055	4.73	7.22	2.0	2.0	40.46	4.0	4.0	InChI=1S/C30H42O2/c1-19(2)23-17-24-21(15-20-9-11-22(12-10-20)29(5,6)32)16-27-28(3,4)13-8-14-30(27,7)25(24)18-26(23)31/h9-12,17-19,21,27,31-32H,8,13-16H2,1-7H3/t21-,27+,30-/m1/s1	RLSVGFPVFKWRKH-YHGBQTNRSA-N	CC(C)c1cc2[C@H](Cc3ccc(cc3)C(C)(C)O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O
NPC138716	GQEYSOSQWZICDM-ANCHEDJZSA-N	n.a.	n.a.	11072720	762.22	-0.376	-0.582	-0.847	21.0	12.0	341.51	12.0	6.0	InChI=1S/C32H42O21/c33-3-9-1-13(36)19-11(27(44)45)6-48-29(17(9)19)53-32-26(43)24(41)22(39)16(51-32)8-47-28(46)12-7-49-30(18-10(4-34)2-14(37)20(12)18)52-31-25(42)23(40)21(38)15(5-35)50-31/h1-2,6-7,13-26,29-43H,3-5,8H2,(H,44,45)/t13-,14-,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25+,26+,29-,30-,31-,32-/m0/s1	GQEYSOSQWZICDM-ANCHEDJZSA-N	C1=C(CO)[C@@H]2[C@@H](C(=CO[C@H]2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C3=CO[C@H]([C@@H]4C(=C[C@@H]([C@H]34)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)C(=O)O)[C@H]1O
NPC138719	FNRMXORIKJLSGX-IXNKIKKASA-N	n.a.	n.a.	100930481	423.26	-3.539	1.572	0.408	7.0	4.0	102.62	4.0	6.0	InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21+,22-,23+/m1/s1	FNRMXORIKJLSGX-IXNKIKKASA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6O)([C@@H]([C@H]([C@H]23)O)[C@@H]14)O)OC)O)COC
NPC138723	DLKOUKNODPCIHZ-OPYLDTOVSA-N	n.a.	n.a.	n.a.	311.15	-4.996	3.788	3.792	4.0	0.0	38.77	5.0	3.0	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1-,8-4-,9-5+	DLKOUKNODPCIHZ-OPYLDTOVSA-N	C(=C\C=C\C(=O)N1CCCCC1)\C=C/c1ccc2c(c1)OCO2
NPC138732	RWQDGBIIFYJUDG-APUJEFNWSA-N	n.a.	n.a.	n.a.	312.21	-4.82	4.452	5.332	2.0	0.0	26.3	11.0	0.0	InChI=1S/C21H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22)20(2)3/h4,10-11,17-18,20H,1,5-9,12,19H2,2-3H3/b11-10-,18-17+	RWQDGBIIFYJUDG-APUJEFNWSA-N	C=CCCCCC/C=C\CC#CC#C/C=C/COC(=O)C(C)C
NPC138738	(2R,3R,4S,5S,6R)-2-[3-[4-[(1R,2S)-1,3-Dihydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Propan-2-Yl]Oxy-3-Hydroxyphenyl]Propoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol	(2R,3R,4S,5S,6R)-2-[3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-hydroxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL466728	24862425	490.37	-4.029	3.742	4.153	5.0	4.0	97.99	5.0	4.0	InChI=1S/C25H34O12/c1-34-18-10-14(5-6-15(18)28)21(30)19(11-26)36-17-7-4-13(9-16(17)29)3-2-8-35-25-24(33)23(32)22(31)20(12-27)37-25/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20+,21+,22+,23-,24+,25+/m0/s1	UFXJPMNZQXNJAA-VQCHMSJISA-N	OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1O)CCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC138739	YHGVYECWZWIVJC-MZGFOBBZSA-N	n.a.	n.a.	12305725	458.38	-4.286	4.597	5.738	3.0	3.0	60.69	1.0	5.0	InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1	YHGVYECWZWIVJC-MZGFOBBZSA-N	CC1(C)CC[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O)O
NPC138748	QQGGCAFWTCETPD-ZEZZXZOMSA-N	n.a.	n.a.	10696347	285.17	-3.487	2.547	3.624	3.0	0.0	21.7	2.0	4.0	InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2/t22-,26+,28+/m1/s1	QQGGCAFWTCETPD-ZEZZXZOMSA-N	c1cc([C@H]2Cc3cc(cc(c3[C@@H](c3ccc(cc3O)O)[C@H]2c2cc(cc(c2)O)O)O)O)c(cc1O)O
NPC138751	JGLGBGJPSFTVOW-ROYCHNIZSA-N	n.a.	n.a.	n.a.	635.37	-3.808	1.574	3.166	11.0	5.0	166.22	6.0	7.0	InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-26-25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,41)28(26)38)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34+/m0/s1	JGLGBGJPSFTVOW-ROYCHNIZSA-N	CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34[C@@H]([C@@H](C[C@H]5[C@]3(C)CC[C@@H]([C@]5(O)O4)OC(=O)C)O)[C@@]2([C@H]1O)O
NPC138757	BMSQOSCSLGJQPZ-FUXMVPHISA-N	n.a.	CHEMBL486879	12040017	741.41	-4.601	3.386	3.955	12.0	2.0	145.43	8.0	4.0	InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-20(17-31)15-21-24-22(28(24,4)5)14-19(3)29(26(21)34)16-18(2)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25+,27-,29+,30-/m1/s1	BMSQOSCSLGJQPZ-FUXMVPHISA-N	CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)CO
NPC138770	PQANGXXSEABURG-UHFFFAOYSA-N	n.a.	n.a.	13198	98.07	-0.423	0.871	1.042	1.0	1.0	20.23	0.0	1.0	InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2	PQANGXXSEABURG-UHFFFAOYSA-N	C1C=CC(CC1)O
NPC138777	Benzyl-4-O-Trans-P-Coumaroyl-Alpha-L-Rhamnopyranosyl-(1->6)-Beta-D-Glucopyranoside	[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL2336748	71578499	284.03	-3.784	2.559	2.848	6.0	3.0	104.04	0.0	4.0	InChI=1S/C28H34O12/c1-15-26(40-20(30)12-9-16-7-10-18(29)11-8-16)23(33)25(35)27(38-15)37-14-19-21(31)22(32)24(34)28(39-19)36-13-17-5-3-2-4-6-17/h2-12,15,19,21-29,31-35H,13-14H2,1H3/b12-9+/t15-,19+,21+,22-,23-,24+,25+,26-,27+,28+/m0/s1	GTALKGZJYFBKJM-NQPYHCKISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OCc3ccccc3)O2)O)O)O)O1)O)O)OC(=O)/C=C/c1ccc(cc1)O
NPC138781	XMZFIBDTPOUHMW-UHFFFAOYSA-N	n.a.	n.a.	121443	583.31	-3.717	1.535	2.391	9.0	3.0	133.6	8.0	4.0	InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3	XMZFIBDTPOUHMW-UHFFFAOYSA-N	CC1=C2C(C(C3(C)CCC(C(=C)C3C(C(CC1=O)(C2(C)C)O)O)OC(=O)CC(c1ccccc1)N(C)C)O)OC(=O)C
NPC138782	VVLZEQKZPNOPNS-UHFFFAOYSA-N	n.a.	n.a.	17502	157.09	-2.889	2.822	3.059	1.0	0.0	12.89	0.0	2.0	InChI=1S/C11H11N/c1-8-5-6-9(2)11-10(8)4-3-7-12-11/h3-7H,1-2H3	VVLZEQKZPNOPNS-UHFFFAOYSA-N	Cc1ccc(C)c2c1cccn2
NPC138789	ANKYEGIHRFWHIP-UHFFFAOYSA-N	n.a.	n.a.	639275	484.19	-4.61	3.824	5.465	6.0	4.0	107.22	9.0	4.0	InChI=1S/C30H28O6/c1-36-28-18-27(34)23(30(35)29(28)26(33)14-11-19-7-3-2-4-8-19)17-22-16-20(12-13-25(22)32)15-21-9-5-6-10-24(21)31/h2-10,12-13,16,18,31-32,34-35H,11,14-15,17H2,1H3	ANKYEGIHRFWHIP-UHFFFAOYSA-N	COc1cc(c(Cc2cc(ccc2O)Cc2ccccc2O)c(c1C(=O)CCc1ccccc1)O)O
NPC13879	1,3,8-Trihydroxy-[1]Benzofuro[2,3-B]Chromen-11-One	1,3,8-trihydroxy-[1]benzofuro[2,3-b]chromen-11-one	CHEMBL312186	5324349	520.3	-5.072	3.49	4.605	8.0	2.0	103.68	4.0	3.0	InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H	BBBAWACESCACAP-UHFFFAOYSA-N	Oc1ccc2c(c1)oc1c2c(=O)c2c(o1)cc(cc2O)O
NPC138805	MAYJEFRPIKEYBL-NAZIUYNRSA-N	n.a.	n.a.	38349717	454.2	-4.756	2.142	3.663	7.0	0.0	95.34	1.0	6.0	InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19-,20+,23+,24-,25-,26+/m0/s1	MAYJEFRPIKEYBL-NAZIUYNRSA-N	CC1(C)[C@H]2CC(=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@]34O5)[C@@]2(C)C=CC(=O)O1
NPC138810	KDFUKFZXLJXCPI-ZHEXZJMTSA-N	n.a.	n.a.	n.a.	346.14	-3.301	2.12	1.962	6.0	1.0	82.06	3.0	3.0	InChI=1S/C19H22O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h13-16,22H,1,3-8H2,2H3/t13-,14+,15-,16-,19+/m0/s1	KDFUKFZXLJXCPI-ZHEXZJMTSA-N	C=C(C)C(=O)O[C@H]1CC(=C)C[C@@]2(CC(=C)[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)O
NPC138811	Acaciin	5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one	CHEMBL509502	5317025	364.18	-3.289	2.206	1.787	5.0	0.0	42.01	1.0	7.0	InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1	YFVGIJBUXMQFOF-PJOVQGMDSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc(c4c(=O)cc(c5ccc(cc5)OC)oc4c3)O)O2)O)O)O)O1)O)O)O
NPC138813	RATVVPKFLMJAST-SANMLTNESA-N	n.a.	n.a.	10982443	408.4	-7.498	4.634	10.929	2.0	0.0	26.3	22.0	1.0	InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-25-27(28)29-26/h26H,2-25H2,1H3/t26-/m0/s1	RATVVPKFLMJAST-SANMLTNESA-N	CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
NPC138817	QNOVPOGNFVHQOK-TVRXVWDISA-N	n.a.	n.a.	24883966	438.14	-1.057	-1.514	-1.565	13.0	8.0	215.83	5.0	3.0	InChI=1S/C17H26O13/c1-16(25)10-15(30-14-9(21)8(20)7(19)6(3-18)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)22/h4,6-12,14-15,18-23,25-26H,3H2,1-2H3/t6-,7-,8+,9-,10?,11?,12-,14+,15?,16?,17+/m1/s1	QNOVPOGNFVHQOK-TVRXVWDISA-N	CC1(C2C(OC=C(C(=O)OC)[C@]2([C@@H](C1O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC138830	(4Ar,5As,8Ar,13As,15As,15Br)-10-Methoxy-4A,5,5A,7,8,13A,15,15A,15B,16-Decahydro-2H-4,6-Methanoindolo[3,2,1-Ij]Oxepino[2,3,4-De]Pyrrolo[2,3-H]Quinoline-14-One	(4aR,5aS,8aR,13aS,15aS,15bR)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one	CHEMBL1994566	251890	220.06	-4.331	1.877	1.109	3.0	0.0	39.83	0.0	4.0	InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1	ZTHVHELPCLGXHF-JPPAUQSISA-N	COc1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4
NPC138831	PYNFAPLXMQHUNR-KLWQLFHMSA-N	n.a.	n.a.	11490123	580.47	-5.631	4.875	9.486	6.0	4.0	103.29	26.0	2.0	InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33-,34-/m0/s1	PYNFAPLXMQHUNR-KLWQLFHMSA-N	CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H]([C@@H](CCCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O1)O
NPC138837	FAFMZORPAAGQFV-OPQQBVKSSA-N	n.a.	n.a.	53393572	210.16	-3.87	3.575	3.726	2.0	0.0	26.3	3.0	2.0	InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,13+/m0/s1	FAFMZORPAAGQFV-OPQQBVKSSA-N	CCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
NPC138838	YJTCMKZGFBOKQS-HTXNQAPBSA-N	n.a.	n.a.	6430704	350.39	-7.49	5.463	11.24	0.0	0.0	0.0	21.0	0.0	InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-25H2,1-2H3/b19-17+	YJTCMKZGFBOKQS-HTXNQAPBSA-N	CCCCCCCC/C=C/CCCCCCCCCCCCCCC
NPC138839	TZVDWGXUGGUMCE-CMHBGHAUSA-N	n.a.	n.a.	5321743	248.14	-3.109	1.134	1.638	3.0	1.0	46.53	0.0	3.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19?,20-,21?,23?,24-,25+,27+,28+,29+,30?/m0/s1	TZVDWGXUGGUMCE-CMHBGHAUSA-N	CC1CC[C@]2(C)CC[C@]3(C)C4=CCC5C(C)(C)[C@H](CC[C@]5(C)C4CCC3(C)[C@@H]2[C@H]1C)O
NPC138848	FFKIQLXJMQUBQZ-IRLJAPRMSA-N	n.a.	n.a.	10071143	426.35	-5.6	6.12	6.376	2.0	0.0	34.14	5.0	4.0	InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1	FFKIQLXJMQUBQZ-IRLJAPRMSA-N	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC138850	BVYJKUKAFKCKMT-UIJSOKBXSA-N	n.a.	n.a.	5318706	246.11	-0.031	-0.17	-0.624	6.0	2.0	80.68	3.0	3.0	InChI=1S/C11H18O6/c1-14-6-3-5-7(10(15-2)16-6)11(4-12)9(17-11)8(5)13/h5-10,12-13H,3-4H2,1-2H3/t5?,6-,7?,8?,9?,10-,11?/m0/s1	BVYJKUKAFKCKMT-UIJSOKBXSA-N	CO[C@@H]1CC2C([C@@H](OC)O1)C1(CO)C(C2O)O1
NPC138865	5-Isothiocyanatopent-1-Ene	5-isothiocyanatopent-1-ene	CHEMBL3593943	87436	112.03	0.163	-0.605	-0.837	4.0	4.0	86.18	0.0	0.0	InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2	DBISBKDNOKIADM-UHFFFAOYSA-N	C=CCCCN=C=S
NPC138867	XGOWVPRWNRKCSL-UHFFFAOYSA-N	n.a.	n.a.	10452846	388.12	-4.451	2.565	2.845	8.0	1.0	96.59	6.0	3.0	InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-17(25-3)19(26-4)16(22)20(27-5)18(15)28-13/h6-9,22H,1-5H3	XGOWVPRWNRKCSL-UHFFFAOYSA-N	COc1ccc(cc1OC)c1cc(=O)c2c(c(c(c(c2o1)OC)O)OC)OC
NPC138869	JJTIUYSMVWORIT-FATJJJSSSA-N	n.a.	n.a.	n.a.	250.16	-3.922	1.761	3.0	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H22O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h10,12,17H,4-8H2,1-3H3/t10-,12-,14+,15-/m0/s1	JJTIUYSMVWORIT-FATJJJSSSA-N	CC1=C2[C@H]3[C@](CC[C@@]2(C)CCC1)([C@@H](C)C(=O)O3)O
NPC138870	PUDJVOUPUJHFDP-WHFNLZNOSA-N	n.a.	n.a.	n.a.	536.24	-3.882	3.129	4.8	8.0	2.0	119.36	9.0	4.0	InChI=1S/C18H20O4/c1-12-2-4-13(5-3-12)6-8-15(18(22)11-19)14-7-9-16(20)17(21)10-14/h2-10,15,18-22H,11H2,1H3/b8-6+/t15-,18+/m0/s1	PUDJVOUPUJHFDP-WHFNLZNOSA-N	Cc1ccc(cc1)/C=C/[C@@H](c1ccc(c(c1)O)O)[C@@H](CO)O
NPC138883	JPZOVUTUYMWIOY-UHFFFAOYSA-N	n.a.	n.a.	n.a.	468.32	-3.702	2.92	7.357	4.0	0.0	68.28	9.0	2.0	InChI=1S/C30H44O4/c1-18(2)11-10-16-29(9)22(14-12-19(3)4)17-24-25(31)23(15-13-20(5)6)27(33)30(29,28(24)34)26(32)21(7)8/h11-13,21-22,24,33H,10,14-17H2,1-9H3	JPZOVUTUYMWIOY-UHFFFAOYSA-N	CC(=CCCC1(C)C(CC=C(C)C)CC2C(=O)C(=C(C1(C(=O)C(C)C)C2=O)O)CC=C(C)C)C
NPC138885	ZQUSGHWWSCAMAR-RWBMJKMJSA-N	n.a.	n.a.	11249447	522.38	-4.928	4.694	5.341	5.0	0.0	49.85	7.0	5.0	InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21-,24-,25+,26-,27-,28-,29-,30+,32+,33+/m0/s1	ZQUSGHWWSCAMAR-RWBMJKMJSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H]([C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C(=O)c1ccccc1)OC(=O)C)N(C)C
NPC138886	KVKRFLVYJLIZFD-NCZIERPRSA-N	n.a.	n.a.	11968656	1206.6	-2.849	0.441	0.951	26.0	14.0	393.98	13.0	11.0	InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24?,25?,26?,27-,28-,29-,30-,31?,32?,33?,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47?,48-,49+,50+,51+,52+,54?,55?,56?,57?,58?/m1/s1	KVKRFLVYJLIZFD-NCZIERPRSA-N	CC(=CC1CC(C)(C2C3CCC4C5(C)CCC(C(C)(C)C5CCC4(C)C43CC2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](C(C)O1)O)O)O)O)C
NPC138897	PEBXBUWRJFYUKI-YDQJMSTJSA-N	n.a.	n.a.	46930229	784.43	-3.639	1.252	2.706	15.0	7.0	246.37	20.0	6.0	InChI=1S/C41H60N4O11/c1-24(46)54-34-33(25-13-14-31(48)53-23-25)39(3)19-16-27-28(41(39)35(34)56-41)17-20-40(52)22-26(15-18-38(27,40)2)55-32(49)12-8-6-4-5-7-11-30(47)45-29(36(50)51)10-9-21-44-37(42)43/h13-14,23,26-29,33-35,52H,4-12,15-22H2,1-3H3,(H,45,47)(H,50,51)(H4,42,43,44)/t26-,27-,28+,29-,33-,34+,35+,38+,39+,40-,41+/m0/s1	PEBXBUWRJFYUKI-YDQJMSTJSA-N	CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@]4(C[C@H](CC[C@]34C)OC(=O)CCCCCCCC(=N[C@@H](CCCNC(=N)N)C(=O)O)O)O)[C@]32[C@@H]1O3
NPC138907	QWNIBVJIUHRJJG-IECFSIQFSA-N	n.a.	n.a.	n.a.	330.18	-5.557	3.491	3.835	4.0	0.0	52.6	4.0	3.0	InChI=1S/C20H26O4/c1-10(2)6-19(21)23-17-9-14-11(3)7-18-16(8-15(14)12(17)4)13(5)20(22)24-18/h10,14-18H,3-9H2,1-2H3/t14-,15-,16+,17-,18+/m0/s1	QWNIBVJIUHRJJG-IECFSIQFSA-N	CC(C)CC(=O)O[C@H]1C[C@H]2C(=C)C[C@@H]3[C@H](C[C@H]2C1=C)C(=C)C(=O)O3
NPC138908	Calcicolin A	n.a.	CHEMBL468345	44577280	624.18	-4.013	3.243	3.949	13.0	5.0	190.67	13.0	4.0	InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(37-15(4)31)25(38-16(5)32)28(22,11-17)24(12)34/h17-23,25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,25+,27+,28+/m1/s1	OSKSJKKACYXKDD-OHXXAWQDSA-N	CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)C(=O)C2=C
NPC138909	VMQOLVQBURNDRH-OAGSKOTGSA-N	n.a.	n.a.	100926557	630.23	-2.968	1.935	1.728	13.0	6.0	201.67	14.0	4.0	InChI=1S/C32H38O13/c1-2-22-23(15-26(36)41-13-11-18-3-7-20(34)8-4-18)24(30(40)42-14-12-19-5-9-21(35)10-6-19)17-43-31(22)45-32-29(39)28(38)27(37)25(16-33)44-32/h2-10,17,23,25,27-29,31-35,37-39H,11-16H2,1H3/b22-2+/t23-,25+,27+,28-,29+,31-,32-/m0/s1	VMQOLVQBURNDRH-OAGSKOTGSA-N	C/C=C/1\[C@H](CC(=O)OCCc2ccc(cc2)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OCCc1ccc(cc1)O
NPC138925	BOTWFXYSPFMFNR-WGBUPJQTSA-N	n.a.	n.a.	11301173	130.06	-0.8	0.644	0.656	3.0	0.0	35.53	2.0	1.0	InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1/i1+1,3+1,4+1,5+1,6+1,7+1,8+1,16+1/t17?,18-,19-	BOTWFXYSPFMFNR-WGBUPJQTSA-N	[13CH3]C(C)C[13CH2]C[C@@H]([13CH3])C[13CH2]C[C@@H]([13CH3])C[13CH2]C/C(=C/[13CH2]O)/[13CH3]
NPC138927	Myricetin-3-O-Beta-D-Glucuronide	(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	CHEMBL458470	5487413	288.25	-5.012	4.23	4.474	1.0	1.0	20.23	9.0	0.0	InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1	MBWOCQLTCWTIJE-ZUGPOPFOSA-N	c1c(cc(c(c1O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
NPC138932	PFSTYGCNVAVZBK-JQGMZEBDSA-N	n.a.	n.a.	5281534	218.17	-3.97	3.113	2.82	1.0	0.0	17.07	7.0	0.0	InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+	PFSTYGCNVAVZBK-JQGMZEBDSA-N	C=C/C(=C/C/C=C(\C)/CC/C=C(\C)/C=O)/C
NPC138935	12,13-Dehydrogeranylgeraniol	(2E,6E,10E,12E)-3,7,11,15-tetramethylhexadeca-2,6,10,12,14-pentaen-1-ol	CHEMBL459827	10469408	320.1	-3.787	3.083	3.333	4.0	2.0	58.92	0.0	5.0	InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h6,9-11,13,15,21H,7-8,12,14,16H2,1-5H3/b10-6+,18-11+,19-13+,20-15+	OTYIYOOKHMFXBC-UBZGHHIISA-N	OC/C=C(/CC/C=C(/CC/C=C(/C=C/C=C(C)C)\C)\C)\C
NPC138942	5,5'-Dipropylbiphenyl-2,2'-Diol	2-(2-hydroxy-5-propylphenyl)-4-propylphenol	CHEMBL32362	5321851	442.34	-6.167	5.998	6.269	3.0	1.0	38.69	4.0	7.0	InChI=1S/C18H22O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h7-12,19-20H,3-6H2,1-2H3	OYAQUBKYAKSHOA-UHFFFAOYSA-N	CCCc1ccc(c(c1)c1cc(CCC)ccc1O)O
NPC138946	YTAGQSULOHKBPZ-XAPCCYKYSA-N	n.a.	n.a.	n.a.	488.35	-4.073	4.099	4.51	5.0	4.0	97.99	1.0	5.0	InChI=1S/C46H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55)/t37-,38+,39+,40+,41-,42-,43-,44-,46+/m0/s1	YTAGQSULOHKBPZ-XAPCCYKYSA-N	CCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O)O
NPC138948	IUILTPPQAYRTKI-VCVVZTQCSA-N	n.a.	n.a.	n.a.	328.17	-4.513	4.071	4.045	4.0	1.0	59.67	3.0	3.0	InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-14-9-7-8-12(3)20(14,17)5/h6,9-10,12,17H,7-8H2,1-5H3/b11-6-/t12-,17+,20+/m0/s1	IUILTPPQAYRTKI-VCVVZTQCSA-N	C/C=C(/C)\C(=O)O[C@@H]1C2=C(C)C(=O)OC2=CC2=CCC[C@H](C)[C@@]12C
NPC138955	BNUNJCAQDAKNNC-NFWWSSJYSA-N	n.a.	n.a.	n.a.	382.21	-4.498	2.213	3.058	4.0	2.0	70.67	1.0	5.0	InChI=1S/C24H30O4/c1-22-11-4-3-5-16(22)7-8-18-19(22)13-20(25)23(2)17(10-12-24(18,23)27)15-6-9-21(26)28-14-15/h3,5-7,9,14,17-20,25,27H,4,8,10-13H2,1-2H3/t17-,18+,19+,20-,22+,23+,24+/m1/s1	BNUNJCAQDAKNNC-NFWWSSJYSA-N	C[C@]12CCC=CC1=CC[C@H]1[C@@H]2C[C@H]([C@]2(C)[C@H](CC[C@]12O)c1ccc(=O)oc1)O
NPC138957	RLPIFBXKICKCIX-HIBPSGHXSA-N	n.a.	n.a.	102135974	302.22	-4.442	3.954	3.932	2.0	0.0	34.14	4.0	2.0	InChI=1S/C20H30O2/c1-13(2)8-17(21)9-14(3)16-6-7-20(5)12-18(22)10-15(4)19(20)11-16/h8,10,14,16,19H,6-7,9,11-12H2,1-5H3/t14-,16+,19-,20-/m1/s1	RLPIFBXKICKCIX-HIBPSGHXSA-N	CC(=CC(=O)C[C@@H](C)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@H]2C1)C
NPC138974	FYNMKNFAKCHMLL-PPXWZDJSSA-N	n.a.	CHEMBL480662	10789345	290.08	-3.325	1.978	3.238	6.0	4.0	107.22	3.0	2.0	InChI=1S/C29H46O3/c1-17(2)18(3)21-15-22(21)19(4)23-7-8-24-26(23,5)11-10-25-27(6)12-9-20(30)16-28(27)13-14-29(24,25)32-31-28/h13-14,17-25,30H,7-12,15-16H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1	FYNMKNFAKCHMLL-PPXWZDJSSA-N	O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1C[C@@H]1[C@@H](C(C)C)C)C)C)C=C3)C
NPC138977	ZUMVRGDGUZROMJ-DIZROUMASA-N	n.a.	n.a.	101631696	204.19	-5.356	4.861	5.945	0.0	0.0	0.0	1.0	2.0	InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(33-5,17(14)18(13)28)25(29,21(24)26)20(32-4)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1	ZUMVRGDGUZROMJ-DIZROUMASA-N	CC[NH+]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6O)([C@@]([C@H]([C@H]23)OC)([C@@H]14)O)OC)OC)O)COC
NPC138978	Altenusin	2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid	CHEMBL483531	6918469	752.22	-3.375	-0.166	0.723	19.0	9.0	301.8	13.0	5.0	InChI=1S/C15H14O6/c1-7-3-11(16)12(17)6-9(7)10-4-8(21-2)5-13(18)14(10)15(19)20/h3-6,16-18H,1-2H3,(H,19,20)/p-1	ADPBTBPPIIKLEH-UHFFFAOYSA-N	Cc1cc(c(cc1c1cc(cc(c1C(=O)O)O)OC)O)[O-]
NPC138990	Oxytroflavoside B	(3S)-3-hydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-methyl-5-oxopentanoic acid	CHEMBL2071418	60200066	498.14	-2.673	-0.099	-0.18	13.0	7.0	208.13	7.0	5.0	InChI=1S/C34H40O19/c1-13-23(41)26(44)27(45)32(48-13)53-31-29(51-21(40)11-34(2,46)10-20(38)39)24(42)19(12-35)50-33(31)52-30-25(43)22-17(37)8-16(47-3)9-18(22)49-28(30)14-4-6-15(36)7-5-14/h4-9,13,19,23-24,26-27,29,31-33,35-37,41-42,44-46H,10-12H2,1-3H3,(H,38,39)/t13-,19+,23-,24-,26+,27+,29-,31+,32-,33-,34-/m0/s1	WWLLPHKIYLKMTO-IJDJMGSLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)OC)O)O)OC(=O)C[C@](C)(CC(=O)O)O)O)O)O
NPC138993	Verproside	[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 3,4-dihydroxybenzoate	CHEMBL1082144	12000799	859.48	-2.06	0.374	0.481	20.0	10.0	294.91	16.0	3.0	InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1	DBUOUVZMYWYRRI-YWEKDMGLSA-N	c1cc(c(cc1C(=O)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@]2(CO)[C@H]1O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC138994	VEDTYRJAYMXHSG-ZNAAODMYSA-N	n.a.	n.a.	14335966	474.37	-4.165	3.72	3.93	4.0	4.0	80.92	2.0	5.0	InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+/m0/s1	VEDTYRJAYMXHSG-ZNAAODMYSA-N	C[C@]1(C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](C1)O)O)CO
NPC13900	MLJLWGSFBAPOSJ-MPTIFJALSA-N	n.a.	n.a.	n.a.	1360.41	-3.471	3.767	11.034	18.0	17.0	353.14	10.0	17.0	InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-54-30-52(93)33-59(98)72(54)81(77-61(100)34-60(99)75-69(42-25-50(91)29-51(92)26-42)65(79(64)82(75)77)37-3-15-45(86)16-4-37)68(40-9-21-48(89)22-10-40)74-56(95)27-43(28-57(74)96)70-66(38-5-17-46(87)18-6-38)80-67(39-7-19-47(88)20-8-39)71-55(31-53(94)32-58(71)97)73-78-63(35-62(101)76(70)83(78)80)102-84(73)41-11-23-49(90)24-12-41/h1-35,64-70,73,79-81,84-101H/t64-,65-,66-,67-,68-,69+,70-,73-,79-,80+,81-,84-/m1/s1	MLJLWGSFBAPOSJ-MPTIFJALSA-N	c1cc(ccc1[C@@H]1c2cc(cc(c2[C@@H]([C@H](c2ccc(cc2)O)c2c(cc(cc2O)[C@@H]2[C@@H](c3ccc(cc3)O)[C@H]3[C@H](c4ccc(cc4)O)c4c(cc(cc4O)O)[C@@H]4c5c(cc(c2c35)O)O[C@@H]4c2ccc(cc2)O)O)c2c(cc(c3[C@@H](c4cc(cc(c4)O)O)[C@@H](c4ccc(cc4)O)[C@@H]1c23)O)O)O)O)O
NPC139004	LMFKRLGHEKVMNT-SLTLEMIRSA-N	n.a.	n.a.	6420067	313.19	-1.54	1.373	1.174	6.0	2.0	79.23	7.0	2.0	InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1	LMFKRLGHEKVMNT-SLTLEMIRSA-N	CC(C)C(C(C)OC)(C(=O)OCC1=CCN2CC[C@@H]([C@@H]12)O)O
NPC139026	MAHUDAPJBQCAMM-JEYQBLLFSA-N	n.a.	n.a.	14037428	272.1	-3.584	2.418	2.417	4.0	0.0	44.76	2.0	2.0	InChI=1S/C16H16O4/c1-3-4-5-6-7-14-8-10-16(20-14)11-9-15(12-18-16)19-13(2)17/h7-8,10,15H,9,11-12H2,1-2H3/b14-7+/t15-,16-/m0/s1	MAHUDAPJBQCAMM-JEYQBLLFSA-N	CC#CC#C/C=C/1\C=C[C@@]2(CC[C@@H](CO2)OC(=O)C)O1
NPC139029	(E)-Hexadec-9-Enoic Acid	(E)-hexadec-9-enoic acid	CHEMBL3182018	5282745	326.08	-3.855	2.966	3.909	6.0	3.0	100.13	0.0	4.0	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+	SECPZKHBENQXJG-BQYQJAHWSA-N	CCCCCC/C=C/CCCCCCCC(=O)O
NPC139031	JLBVVGKVADHTHK-IIBYNOLFSA-N	n.a.	n.a.	n.a.	356.13	-4.144	2.463	1.748	6.0	2.0	79.78	0.0	7.0	InChI=1S/C21H16N4O2/c1-21-17-13(11-6-2-4-8-14(11)22-17)10-16(18(26)24-21)25-19(27)12-7-3-5-9-15(12)23-20(21)25/h2-9,16,22H,10H2,1H3,(H,24,26)/t16-,21-/m1/s1	JLBVVGKVADHTHK-IIBYNOLFSA-N	C[C@@]12c3c(C[C@H](C(=N2)O)n2c(=O)c4ccccc4nc12)c1ccccc1[nH]3
NPC139033	XGHKVVMOZVTXMD-PUOCLZMASA-N	n.a.	n.a.	101997817	406.27	-3.893	3.586	4.386	5.0	1.0	72.83	5.0	2.0	InChI=1S/C66H104O4/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(68)70-60-50-58(8)62(66(11,12)52-60)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61-57(7)49-59(51-65(61,9)10)69-63(67)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43-44,49-52H2,1-12H3/b34-33+,39-35+,40-36+,47-45+,48-46+,53-37+,54-38+,55-41+,56-42+/t59-,60-/m1/s1	XGHKVVMOZVTXMD-PUOCLZMASA-N	CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCC)/C)/C)C(C)(C)C1)C
NPC139036	Toxyloxanthone B	5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one	CHEMBL482997	14886044	912.51	-3.669	2.061	2.476	17.0	10.0	274.75	9.0	8.0	InChI=1S/C18H14O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h3-7,19-21H,1-2H3	MFKYNKVEQUTJEH-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)oc1c(c2=O)c2C=CC(Oc2c(c1)O)(C)C
NPC139037	FYGDTMLNYKFZSV-MRCIVHHJSA-N	n.a.	n.a.	62698	504.17	-0.215	-3.801	-3.156	16.0	11.0	268.68	7.0	3.0	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1	FYGDTMLNYKFZSV-MRCIVHHJSA-N	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]1[C@@H](CO)OC([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O
NPC139039	AUFQZNLYPNBSRV-FQHKNELOSA-N	n.a.	n.a.	101192570	402.17	-4.577	2.628	2.848	7.0	0.0	92.04	5.0	4.0	InChI=1S/C22H26O7/c1-13-7-9-21(19(24)27-3)15(18(23)26-2)5-4-6-17(21)22(13)11-16(29-20(22)25)14-8-10-28-12-14/h5,8,10,12-13,16-17H,4,6-7,9,11H2,1-3H3/t13-,16-,17+,21-,22-/m1/s1	AUFQZNLYPNBSRV-FQHKNELOSA-N	C[C@@H]1CC[C@]2(C(=CCC[C@@H]2[C@]21C[C@H](c1ccoc1)OC2=O)C(=O)OC)C(=O)OC
NPC139044	Hederacolchiside A	(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL479310	11650910	424.33	-5.408	5.586	8.673	2.0	1.0	29.46	9.0	2.0	InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1	SOLICHUQXFAOEP-YDIXZRNLSA-N	OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC139047	Alpha-Tocotrienol	(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol	CHEMBL120276	5282347	208.07	-2.044	0.972	1.069	4.0	2.0	66.76	2.0	1.0	InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1	RZFHLOLGZPDCHJ-XZXLULOTSA-N	CC(=CCC/C(=C/CC/C(=C/CC[C@]1(C)CCc2c(C)c(c(C)c(C)c2O1)O)/C)/C)C
NPC139053	DSCFFEYYQKSRSV-MVWKSXLKSA-N	n.a.	n.a.	439990	194.08	-0.087	-1.879	-1.947	6.0	5.0	110.38	1.0	1.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?	DSCFFEYYQKSRSV-MVWKSXLKSA-N	COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O
NPC139054	JXWVFTVEPDABMO-URIQBSJHSA-N	n.a.	n.a.	71665846	239.15	-0.843	0.512	0.493	4.0	1.0	49.77	1.0	3.0	InChI=1S/C13H21NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h7-12,15H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12-/m0/s1	JXWVFTVEPDABMO-URIQBSJHSA-N	C[C@H]1[C@@H](CO)[C@@H]2C[C@H]3C(=O)C[C@@H]([C@@H]2CO1)N3C
NPC139055	DSUCAAVPQVDURP-FFVARVJKSA-N	n.a.	n.a.	n.a.	504.31	-4.27	1.899	2.6	7.0	3.0	121.13	7.0	4.0	InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-22(32)23(36-17(3)30)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28+,29+/m0/s1	DSUCAAVPQVDURP-FFVARVJKSA-N	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)C4=C[C@@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C)O)O)O)O
NPC139060	Kaempferol 7-O-(2-E-P-Coumaroyl-Alpha-L-Rhamnoside)	[(2S,3R,4R,5R,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL501872	11678667	698.27	-4.448	3.912	5.669	11.0	0.0	140.73	14.0	6.0	InChI=1S/C30H26O12/c1-14-24(35)26(37)29(42-22(34)11-4-15-2-7-17(31)8-3-15)30(39-14)40-19-12-20(33)23-21(13-19)41-28(27(38)25(23)36)16-5-9-18(32)10-6-16/h2-14,24,26,29-33,35,37-38H,1H3/b11-4+/t14-,24-,26+,29+,30-/m0/s1	XUUODWXANHZAFB-OKOXDJDNSA-N	Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)O[C@H]([C@@H]([C@H]1O)O)C
NPC139065	FTCAQUBXEGKQTD-UHFFFAOYSA-N	n.a.	n.a.	538920	210.13	-1.878	1.176	2.18	3.0	0.0	43.37	3.0	1.0	InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3	FTCAQUBXEGKQTD-UHFFFAOYSA-N	CC1=CCC(CC1=O)C(C)(C)OC(=O)C
NPC139066	LPZCCMIISIBREI-SLNSELIZSA-N	n.a.	n.a.	11875939	262.12	-3.127	1.853	2.514	4.0	2.0	66.13	0.0	4.0	InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26-,27+,28+,29-,30+/m1/s1	LPZCCMIISIBREI-SLNSELIZSA-N	C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)\C(C)C
NPC139067	Fokienagarofuran A	n.a.	CHEMBL504778	11571180	382.18	-3.826	3.072	4.97	5.0	4.0	97.99	8.0	2.0	InChI=1S/C40H42O11/c1-24-21-31(49-36(44)28-17-11-7-12-18-28)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(50-37(45)29-19-13-8-14-20-29)22-30-33(47-25(2)41)40(24,39)51-38(30,4)5/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1	NDGTVMJNLFEYMW-NPIRVHPYSA-N	C[C@@H]1C[C@@H]([C@@H]([C@@]2(COC(=O)c3ccccc3)[C@H](C[C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1
NPC139075	ISFAETRPBLFKQD-YBKKFMIHSA-N	n.a.	n.a.	n.a.	890.49	-3.451	2.454	1.655	18.0	11.0	287.14	12.0	8.0	InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+/m1/s1	ISFAETRPBLFKQD-YBKKFMIHSA-N	C[C@H](CC[C@]1([C@H](C)[C@@H]2[C@@H](C[C@H]3[C@H]4CC[C@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O)O2)O)O)O)O1)O)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC139080	AWVLLCIFSAKNJE-BWXLTGRJSA-N	n.a.	n.a.	n.a.	372.12	-3.738	2.406	4.49	7.0	5.0	131.36	4.0	3.0	InChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-9,19-24,26H,1-2H3/b5-3+/t19-,20+/m1/s1	AWVLLCIFSAKNJE-BWXLTGRJSA-N	CC(C)/C=C/c1c(cc2c(c1O)C(=O)[C@H]([C@H](c1ccc(cc1O)O)O2)O)O
NPC139085	Strychnine	(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one	CHEMBL227934	441071	256.28	-6.631	4.009	7.239	1.0	1.0	20.23	15.0	0.0	InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1	QMGVPVSNSZLJIA-FVWCLLPLSA-N	c1ccc2c(c1)[C@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]3[C@H]6[C@H]5C[C@@H]14
NPC139100	GUHIVRGDCPDENT-MUIGMACHSA-N	n.a.	n.a.	11968529	1238.67	-2.925	1.77	2.211	26.0	16.0	415.98	17.0	9.0	InChI=1S/C60H102O26/c1-24(2)12-11-16-60(10,86-54-49(76)44(71)39(66)30(82-54)22-77-51-46(73)41(68)36(63)25(3)79-51)27-13-18-59(9)35(27)28(62)20-33-57(7)17-15-34(56(5,6)32(57)14-19-58(33,59)8)84-55-50(85-53-48(75)43(70)38(65)29(21-61)81-53)45(72)40(67)31(83-55)23-78-52-47(74)42(69)37(64)26(4)80-52/h12,25-55,61-76H,11,13-23H2,1-10H3/t25-,26-,27?,28?,29+,30+,31+,32?,33?,34?,35?,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,57?,58?,59+,60-/m0/s1	GUHIVRGDCPDENT-MUIGMACHSA-N	CC(=CCC[C@@](C)(C1CC[C@]2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC139102	HMZJJKMPHITCIE-UHFFFAOYSA-N	n.a.	n.a.	5316869	486.33	-4.308	3.46	4.037	5.0	3.0	94.83	1.0	5.0	InChI=1S/C16H18O5/c1-9(2)12(17)7-10-8-13(19-3)16(20-4)11-5-6-14(18)21-15(10)11/h5-6,8-9H,7H2,1-4H3	HMZJJKMPHITCIE-UHFFFAOYSA-N	CC(C)C(=O)Cc1cc(c(c2ccc(=O)oc12)OC)OC
NPC139104	TZBPQIOKLWLNNI-SOXGPWNCSA-N	n.a.	n.a.	n.a.	522.2	-6.125	4.294	5.058	6.0	1.0	78.13	9.0	5.0	InChI=1S/C33H30O6/c1-36-29-20-28-25(18-27(29)35)32(23-14-8-5-9-15-23)30(39-28)17-24-21-33(38-3,31(37-2)19-26(24)34)16-10-13-22-11-6-4-7-12-22/h4-15,18-21,35H,16-17H2,1-3H3/b13-10-/t33-/m1/s1	TZBPQIOKLWLNNI-SOXGPWNCSA-N	COc1cc2c(cc1O)c(c1ccccc1)c(CC1=C[C@](C/C=C\c3ccccc3)(C(=CC1=O)OC)OC)o2
NPC139106	JXZQZARENYGJMK-UHFFFAOYSA-N	n.a.	n.a.	6428461	204.19	-5.595	4.657	6.279	0.0	0.0	0.0	4.0	1.0	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3	JXZQZARENYGJMK-UHFFFAOYSA-N	CC(=CCCC(C)C1=CCC(=CC1)C)C
NPC139114	VSJKWCGYPAHWDS-QOWOAITPSA-N	n.a.	n.a.	10712763	349.12	-4.612	1.408	1.618	6.0	1.0	81.42	1.0	5.0	InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/i9D	VSJKWCGYPAHWDS-QOWOAITPSA-N	CCC1(c2cc3-c4c(cc5ccccc5n4)C(n3c(=O)c2COC1=O)[2H])O
NPC139122	DBDJCJKVEBFXHG-DBRKOABJSA-N	n.a.	n.a.	12312896	162.09	-0.32	-0.899	-0.048	4.0	2.0	58.92	1.0	1.0	InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1	DBDJCJKVEBFXHG-DBRKOABJSA-N	C[C@@H]1[C@H]([C@@H](C[C@H](O)O1)OC)O
NPC139131	1-Heptadecanol	heptadecan-1-ol	CHEMBL278989	15076	371.17	-2.28	2.649	2.231	6.0	1.0	60.39	4.0	4.0	InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3	GOQYKNQRPGWPLP-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCO
NPC139134	YQMWQSMYVPLYDI-ZOBORPQBSA-N	n.a.	n.a.	51018055	248.19	-1.674	1.987	2.284	3.0	0.0	23.55	0.0	4.0	InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13+,14-/m1/s1	YQMWQSMYVPLYDI-ZOBORPQBSA-N	C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C(=O)N1CCCC[C@@H]31
NPC13914	VFRPPNXPLILJQH-WGVODWJFSA-N	n.a.	n.a.	101676950	1056.14	-4.394	0.748	2.14	27.0	18.0	478.57	3.0	10.0	InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22?,23-,30-,41?,43-,44+,45?/m1/s1	VFRPPNXPLILJQH-WGVODWJFSA-N	c1cc(c(cc1C1C(Cc2c(cc(c([C@@H]3c4c5c(-c6c(cc(c(c6O)O)O)C(=O)OC([C@H]6[C@@H](COC(=O)c7cc(c(c(c7-c7c(cc(c(c7O)O)O)C(=O)O6)O)O)O)O)[C@H]3OC5=O)c(c(c4O)O)O)c2O1)O)O)O)O)O
NPC139144	NRMCGRZJALTCIN-UGSGSFAZSA-O	n.a.	n.a.	n.a.	783.21	-4.658	0.985	1.737	18.0	9.0	285.9	13.0	6.0	InChI=1S/C38H38O18/c1-17(39)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-22(42)12-24-23(25)14-26(36(52-24)19-5-9-21(41)10-6-19)54-38-35(49)33(47)31(45)28(56-38)16-51-29(43)11-4-18-2-7-20(40)8-3-18/h2-14,27-28,30-35,37-38,44-49H,15-16H2,1H3,(H2-,40,41,42,43)/p+1/t27-,28-,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1	NRMCGRZJALTCIN-UGSGSFAZSA-O	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(cc3c2C=C(C(=C2C=CC(=O)C=C2)O3)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C[O+]=C(C=Cc3ccc(cc3)O)O)O2)O)O)O)O)O1)O)O)O
NPC13916	(-)-Capaurine	(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol	CHEMBL478775	94149	318.11	-3.749	1.586	1.485	6.0	2.0	93.06	6.0	2.0	InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/p+1/t15-/m0/s1	GSPIMPLJQOCBFY-HNNXBMFYSA-N	COc1ccc2C[C@H]3c4c(CC[NH+]3Cc2c1OC)cc(c(c4O)OC)OC
NPC139171	Cochinchinenone	4-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-dien-1-one	CHEMBL254855	23655939	660.39	-4.924	3.942	4.313	10.0	3.0	136.44	4.0	9.0	InChI=1S/C17H18O6/c1-22-15-9-13(19)10-16(23-2)17(15,21)8-7-14(20)11-3-5-12(18)6-4-11/h3-6,9-10,18,21H,7-8H2,1-2H3	WHNYFVUMAYSMKK-UHFFFAOYSA-N	COC1=CC(=O)C=C(C1(CCC(=O)c1ccc(cc1)O)O)OC
NPC139176	MYDKPYLMJFRWOU-TUVASFSCSA-N	n.a.	n.a.	n.a.	220.18	-3.233	3.667	4.002	1.0	1.0	20.23	2.0	2.0	InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,12-16H,2,4-7,9H2,1,3H3/t12-,13-,14-,15+/m1/s1	MYDKPYLMJFRWOU-TUVASFSCSA-N	CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2[C@H](C)CO
NPC139178	VUSBHGLIAQXBSW-UHFFFAOYSA-N	n.a.	n.a.	102706	154.14	-2.301	2.898	2.592	1.0	0.0	17.07	5.0	0.0	InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-9H,1,6-7H2,2-4H3	VUSBHGLIAQXBSW-UHFFFAOYSA-N	C=CC(C)CC(=O)CC(C)C
NPC139182	CFEBVBFXLFAFIO-UHFFFAOYSA-N	n.a.	n.a.	91700424	190.17	-5.794	4.646	4.821	0.0	0.0	0.0	0.0	4.0	InChI=1S/C14H22/c1-10-3-4-13-12(10)9-11-5-7-14(13,2)8-6-11/h5,7,10-13H,3-4,6,8-9H2,1-2H3	CFEBVBFXLFAFIO-UHFFFAOYSA-N	CC1CCC2C1CC1C=CC2(C)CC1
NPC13919	DZLOUWYGNATKKZ-VMPITWQZSA-N	n.a.	n.a.	704218	192.08	-3.292	2.253	2.494	3.0	1.0	46.53	4.0	1.0	InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5+	DZLOUWYGNATKKZ-VMPITWQZSA-N	CCOc1ccc(cc1)/C=C/C(=O)O
NPC139206	Cycloartenol Acetate	n.a.	CHEMBL226035	13023741	238.19	-2.743	2.392	2.753	2.0	2.0	40.46	1.0	2.0	InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1	PQNTWKDHNSWVPU-OSWLCJEWSA-N	CC(=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)C)C
NPC139207	(+/-)-1Beta,4Beta-Dihydroxyeudesman-11-Ene	(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol	CHEMBL1949803	57391671	486.33	-4.7	2.919	3.507	5.0	3.0	86.99	10.0	2.0	InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1	LGKGTMWCBFNQHP-RYPNDVFKSA-N	C=C(C)[C@@H]1CC[C@]2(C)[C@@H](C1)[C@](C)(CC[C@H]2O)O
NPC13924	(2Z)-2-[(5R,6S,10R)-1,6-Dihydroxy-10-(3-Hydroxypropyl)-6-Methyl-3-[(1E,3E,5E)-2,6,10-Trimethylundeca-1,3,5,9-Tetraenyl]-2-Oxaspiro[4.5]Decan-9-Ylidene]Propanal	(2Z)-2-[(5R,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal	CHEMBL1970520	11969877	606.39	-4.487	4.585	6.086	6.0	4.0	107.22	5.0	6.0	InChI=1S/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24-/t25?,27-,28?,29+,30+/m1/s1	UYSHRHKOHCLBCE-PHRMGERWSA-N	OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC(OC2O)/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)(C)O
NPC139243	(2Alpha,3Beta,17R*,18Beta)-23-O-(Trans-P-Coumaroyl)-19(18->17)-Abeo-28-Norolean-12-Ene-2,3,18-Triol	[(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL3104847	76310168	962.55	-2.838	2.691	2.026	19.0	12.0	307.37	11.0	8.0	InChI=1S/C38H54O6/c1-33(2)17-19-38(22-33)20-18-36(5)26(31(38)42)12-13-29-34(3)21-27(40)32(43)35(4,28(34)15-16-37(29,36)6)23-44-30(41)14-9-24-7-10-25(39)11-8-24/h7-12,14,27-29,31-32,39-40,42-43H,13,15-23H2,1-6H3/b14-9+/t27-,28-,29-,31-,32+,34+,35+,36-,37-,38-/m1/s1	SHTKYNKUOCCDOU-WOCGINDNSA-N	O=C(OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C)/C=C/c1ccc(cc1)O
NPC139271	Operculinoside D	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,16R,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1910829	54671550	326.2	-2.905	2.959	3.131	4.0	2.0	48.49	1.0	5.0	InChI=1S/C48H82O19/c1-43(2)26-11-15-46(6)27(45(26,5)14-12-28(43)64-42-39(36(58)33(55)25(20-51)63-42)65-40-37(59)34(56)31(53)23(18-49)61-40)10-9-21-30(22(52)17-47(21,46)7)48(8)16-13-29(66-48)44(3,4)67-41-38(60)35(57)32(54)24(19-50)62-41/h21-42,49-60H,9-20H2,1-8H3/t21-,22-,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,45+,46-,47-,48+/m1/s1	OHBOIROQVADHLU-COBIJELOSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]([C@@H](C[C@@]34C)O)[C@]3(C)CC[C@@H](C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O3)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC139274	MFIHSKBTNZNJIK-WWLNLUSPSA-N	n.a.	n.a.	10454576	416.18	-4.116	3.084	2.882	7.0	0.0	64.61	7.0	4.0	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21-,22+/m0/s1	MFIHSKBTNZNJIK-WWLNLUSPSA-N	COc1ccc(cc1OC)[C@H]1[C@H]2CO[C@H](c3cc(c(c(c3)OC)OC)OC)[C@H]2CO1
NPC13928	VIDAWANJVIEOJY-ITUIMRKVSA-N	n.a.	n.a.	5320035	363.16	-3.158	3.001	3.194	6.0	1.0	67.45	3.0	5.0	InChI=1S/C21H21N3O3/c1-21-19-16(15-5-3-4-6-17(15)23-19)7-8-24(21)12-18(27-21)13-9-14(11-22-10-13)20(25)26-2/h3-6,9-11,18,23H,7-8,12H2,1-2H3/t18-,21?/m1/s1	VIDAWANJVIEOJY-ITUIMRKVSA-N	CC12c3c(CCN1C[C@H](c1cc(cnc1)C(=O)OC)O2)c1ccccc1[nH]3
NPC139291	VTKMAZPMLOELMZ-WVMOBLFMSA-N	n.a.	CHEMBL3338253	n.a.	300.06	-3.801	2.297	2.186	6.0	3.0	100.13	2.0	3.0	InChI=1S/C20H26N2O2/c1-11-15(9-23)13-7-19-20-14(12-5-3-4-6-17(12)21-20)8-18(22(19)2)16(13)10-24-11/h3-6,11,13,15-16,18-19,21,23H,7-10H2,1-2H3/t11-,13-,15-,16+,18-,19-/m0/s1	VTKMAZPMLOELMZ-WVMOBLFMSA-N	C[C@H]1[C@H](CO)[C@@H]2C[C@H]3c4c(C[C@@H]([C@@H]2CO1)N3C)c1ccccc1[nH]4
NPC139293	3',7,8-Trihydroxy-4'-Methoxyisoflavone	7,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one	CHEMBL3581070	44257264	594.16	-4.247	0.016	0.177	15.0	9.0	249.2	6.0	5.0	InChI=1S/C16H12O6/c1-21-13-5-2-8(6-12(13)18)10-7-22-16-9(14(10)19)3-4-11(17)15(16)20/h2-7,17-18,20H,1H3	YANXJXVKFOHHOB-UHFFFAOYSA-N	COc1ccc(cc1O)c1coc2c(ccc(c2O)O)c1=O
NPC13930	LLCSUGKJCVVJBS-LQEBHLGXSA-N	n.a.	n.a.	24755350	448.25	-2.973	1.759	2.811	7.0	2.0	110.13	14.0	1.0	InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,20,22,26,31-33H,5,7-11H2,1-4,6H3/t20-,22+,26+,27-,28-/m1/s1	LLCSUGKJCVVJBS-LQEBHLGXSA-N	CC(C)C[C@@H]1c2c(c(C=O)c(c(C=O)c2O[C@H]2[C@@H]3C(=C(C)C)CCC(=C)[C@@]3(CC[C@]12C)O)O)O
NPC139302	NEMWYOKGHGSVSC-QDLSVGECSA-N	n.a.	n.a.	n.a.	486.26	-4.456	1.42	2.448	7.0	3.0	116.59	2.0	6.0	InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19+,20-,21-,22-,23+,24-,25+,26-,27-/m1/s1	NEMWYOKGHGSVSC-QDLSVGECSA-N	C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H](C[C@H]5[C@@H]4C[C@H]([C@H]4C[C@H](CC[C@]54C)O)O)[C@@H]3CN2C1
NPC139306	KWCIFDPCOYGUFV-UHFFFAOYSA-N	n.a.	n.a.	16658737	299.05	-3.209	-0.05	0.035	8.0	5.0	150.24	2.0	3.0	InChI=1S/C14H9N3O5/c15-11-7(18)4-9-12(10(11)13(16)19)17-6-3-5(14(20)21)1-2-8(6)22-9/h1-4H,15H2,(H2,16,19)(H,20,21)	KWCIFDPCOYGUFV-UHFFFAOYSA-N	c1cc2c(cc1C(=O)O)nc1-c(cc(=O)c(c1C(=N)O)N)o2
NPC139320	3-[(2S,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One	3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL503913	5319938	808.51	-4.458	3.228	4.219	14.0	3.0	174.53	9.0	2.0	InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1	ZCSDEGFPWXFQLB-WRHRXROUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC139323	OYGSTYGNRLPAMK-UHFFFAOYSA-N	n.a.	n.a.	5317838	506.4	-4.793	4.332	4.729	5.0	3.0	86.99	10.0	3.0	InChI=1S/C19H18ClNO5/c1-21-12-5-3-2-4-10(12)18(25)16-13(24)7-14-11(17(16)21)6-15(26-14)19(20,8-22)9-23/h2-5,7,15,22-24H,6,8-9H2,1H3	OYGSTYGNRLPAMK-UHFFFAOYSA-N	Cn1c2ccccc2c(=O)c2c(cc3c(CC(C(CO)(CO)Cl)O3)c12)O
NPC139325	HVCNSAJVIFXBHU-UHFFFAOYSA-N	n.a.	n.a.	10080438	132.04	-0.165	-1.306	-1.362	4.0	2.0	74.6	4.0	0.0	InChI=1S/C5H8O4/c6-3-4(7)1-2-5(8)9/h6H,1-3H2,(H,8,9)/p-1	HVCNSAJVIFXBHU-UHFFFAOYSA-N	C(CC(=O)[O-])C(=O)CO
NPC13933	ZCFLGZLKECDZFW-UHFFFAOYSA-N	n.a.	n.a.	86163337	284.1	-3.144	3.594	3.32	4.0	2.0	66.76	6.0	2.0	InChI=1S/C17H16O4/c18-15-6-1-13(2-7-15)5-10-17(20)21-12-11-14-3-8-16(19)9-4-14/h1-10,18-19H,11-12H2	ZCFLGZLKECDZFW-UHFFFAOYSA-N	c1cc(ccc1C=CC(=O)OCCc1ccc(cc1)O)O
NPC139334	NZEPSBGUXWWWSI-VOPPYBPXSA-N	n.a.	n.a.	n.a.	616.41	-4.986	3.41	4.057	5.0	3.0	90.29	10.0	3.0	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,32-,33-,38+,39+,40-/m0/s1	NZEPSBGUXWWWSI-VOPPYBPXSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O
NPC139337	OOTMSKDHDITFHF-UHFFFAOYSA-N	n.a.	n.a.	520449	390.31	-6.831	4.281	7.591	3.0	1.0	46.53	16.0	1.0	InChI=1S/C24H48/c1-2-4-6-8-10-12-14-16-18-20-22-24-23-21-19-17-15-13-11-9-7-5-3-1/h1-24H2	OOTMSKDHDITFHF-UHFFFAOYSA-N	C1CCCCCCCCCCCCCCCCCCCCCCC1
NPC139347	Rabdocoetsin D	n.a.	CHEMBL460858	44559706	412.12	-5.211	2.463	4.38	8.0	2.0	119.36	4.0	3.0	InChI=1S/C22H30O6/c1-11-13-7-14(28-12(2)23)17-20-10-27-22(26,21(17,8-13)18(11)25)9-15(20)19(3,4)6-5-16(20)24/h13-17,24,26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,20+,21+,22+/m1/s1	XOKJELIQVHCONO-FDHBPYDESA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@@]45CO[C@@](C[C@@H]4C(C)(C)CC[C@@H]5O)([C@]3(C2)C1=O)O)OC(=O)C
NPC139353	ZERYGJQXPPRRCW-SWLSCSKDSA-N	n.a.	n.a.	442187	234.16	-3.855	3.912	4.593	2.0	1.0	33.37	0.0	3.0	InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1	ZERYGJQXPPRRCW-SWLSCSKDSA-N	CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C(=O)OC3
NPC139354	QOWLIQGNZBOQNG-JECYIRHJSA-N	n.a.	n.a.	158755	302.22	-4.4	3.772	3.73	2.0	1.0	37.3	1.0	3.0	InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1	QOWLIQGNZBOQNG-JECYIRHJSA-N	C=C[C@]1(C)CC[C@@H]2C(=C1)C(=O)C[C@@H]1C(C)(C)[C@@H](CC[C@@]21C)O
NPC139364	3'-Methoxydaidzein	7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one	CHEMBL450602	5319422	716.36	-4.437	3.176	3.391	10.0	0.0	93.14	3.0	13.0	InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3	MUYAUELJBWQNDH-UHFFFAOYSA-N	COc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O
NPC139380	NWEYCPRNIYPLIB-YJJQOZCHSA-N	n.a.	n.a.	102230687	572.31	-4.809	4.897	6.727	6.0	2.0	93.06	12.0	5.0	InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)36(35(28)25-12-15-31(39)34(18-25)42-6)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35+,36-/m1/s1	NWEYCPRNIYPLIB-YJJQOZCHSA-N	CC(=CCCC(C)[C@H]1CC2C(=CC1[C@H](C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)[C@H]2c1ccc(c(c1)OC)O)C)C
NPC139381	OIUBYZLTFSLSBY-UHFFFAOYSA-N	n.a.	n.a.	12442954	414.35	-5.69	5.273	5.827	2.0	2.0	40.46	4.0	4.0	InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2	OIUBYZLTFSLSBY-UHFFFAOYSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O)O)OC1C(C(C(C(CO)O1)O)O)O
NPC139387	JSEBWGTWIOLTFP-YPIDSRPYSA-N	n.a.	n.a.	10588505	276.17	-4.038	2.925	3.199	3.0	0.0	43.37	2.0	4.0	InChI=1S/C17H24O3/c1-9-8-11(19)14-15-13(9)17(14,5)7-6-12(16(15,3)4)20-10(2)18/h8,12-15H,6-7H2,1-5H3/t12-,13-,14+,15?,17+/m0/s1	JSEBWGTWIOLTFP-YPIDSRPYSA-N	CC1=CC(=O)[C@@H]2C3[C@H]1[C@@]2(C)CC[C@@H](C3(C)C)OC(=O)C
NPC139389	QDNMFIYGVRUVCE-LEWJYISDSA-N	n.a.	n.a.	442236	540.27	-4.754	2.817	3.813	8.0	1.0	116.2	7.0	3.0	InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1	QDNMFIYGVRUVCE-LEWJYISDSA-N	CN1CCc2cc(c(cc2[C@]21Cc1ccc3c(c1[C@@H]2O)OCO3)OC)OC
NPC139397	Androstenedione	(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione	CHEMBL274826	6128	142.08	-4.213	3.612	3.802	0.0	0.0	0.0	0.0	2.0	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1	AEMFNILZOJDQLW-QAGGRKNESA-N	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
NPC139403	DYURAIYPGNPHCD-RMZQFRPTSA-N	n.a.	n.a.	n.a.	306.15	-2.74	1.59	1.36	5.0	1.0	72.83	2.0	2.0	InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-13(19)16-11(3)17(20)22-15(16)7-9/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8+/t13-,14+,15+,16+/m1/s1	DYURAIYPGNPHCD-RMZQFRPTSA-N	C/C/1=C\C[C@@H](/C(=C/[C@H]([C@@H]2C(=C)C(=O)O[C@H]2C1)O)/C)OC(=O)C
NPC139406	KHRNSVGIPGSFLY-UHFFFAOYSA-N	n.a.	n.a.	24796721	274.12	-3.116	3.428	3.158	4.0	2.0	58.92	5.0	2.0	InChI=1S/C16H18O4/c1-19-15-6-5-12(16(10-15)20-2)4-3-11-7-13(17)9-14(18)8-11/h5-10,17-18H,3-4H2,1-2H3	KHRNSVGIPGSFLY-UHFFFAOYSA-N	COc1ccc(CCc2cc(cc(c2)O)O)c(c1)OC
NPC139407	GVLLATLXQPLOAJ-XQDIGRRASA-N	n.a.	n.a.	n.a.	498.22	-0.915	-1.921	-3.528	16.0	13.0	285.88	13.0	2.0	InChI=1S/C19H30N8O8/c20-10(8-29)15(30)25-11-2-3-12(27-6-9(7-28)14(21)26-18(27)33)35-13(11)19(34,16(31)32)4-1-5-24-17(22)23/h2-3,6,10-13,28-29,34H,1,4-5,7-8,20H2,(H,25,30)(H,31,32)(H2,21,26,33)(H4,22,23,24)/t10-,11+,12-,13+,19+/m0/s1	GVLLATLXQPLOAJ-XQDIGRRASA-N	C(C[C@@]([C@H]1[C@@H](C=C[C@@H](n2cc(CO)c(=N)nc2O)O1)N=C([C@H](CO)N)O)(C(=O)O)O)CNC(=N)N
NPC139413	ITYAEKHTQKSNBZ-LZDXGJHISA-N	n.a.	n.a.	171542	738.38	-4.092	2.707	2.596	14.0	6.0	206.97	9.0	7.0	InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21+,22-,23-,24+,25-,26-,27+,29-,30-,31+,32-,33+,34-,35-,36-,37+,38-/m0/s1	ITYAEKHTQKSNBZ-LZDXGJHISA-N	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](C[C@]32O)OC(=O)C)C1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC139416	1-Methylnaphthalene	1-methylnaphthalene	CHEMBL383808	7002	654.47	-5.547	4.173	7.036	9.0	4.0	142.75	28.0	2.0	InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3	QPUYECUOLPXSFR-UHFFFAOYSA-N	Cc1cccc2ccccc12
NPC139418	Donnaienin C	[(2R,8R,13R)-8,13-dihydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecan-2-yl] acetate	CHEMBL500505	44559052	386.25	-4.904	3.531	3.902	4.0	1.0	63.6	4.0	4.0	InChI=1S/C37H66O9/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34-24-25-35(45-34)33(41)23-18-17-20-30(39)19-14-13-15-21-31(44-28(2)38)26-29-27-37(3,43)46-36(29)42/h27,30-35,39-41,43H,4-26H2,1-3H3/t30-,31-,32-,33-,34-,35-,37+/m1/s1	MULMKVZTRRCCJX-VFHXHHDVSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@](OC1=O)(C)O)OC(=O)C)O)O)O
NPC139419	LCAWRTRZHZYGST-IPKKFZICSA-O	n.a.	n.a.	n.a.	309.16	-1.093	2.3	-0.011	4.0	2.0	53.09	1.0	5.0	InChI=1S/C19H20N2O2/c1-2-11-10-21-8-7-13-12-5-3-4-6-15(12)20-17(13)16(21)9-14(11)18(21)19(22)23/h2-6,14,16,18,20H,7-10H2,1H3/p+1/b11-2-/t14-,16+,18+,21-/m1/s1	LCAWRTRZHZYGST-IPKKFZICSA-O	C/C=C\1/C[N@+]23CCc4c5ccccc5[nH]c4[C@@H]2C[C@H]1[C@H]3C(=O)O
NPC139425	FXBQHLKUFHKBNN-LVIKPBPKSA-N	n.a.	n.a.	102017603	574.23	-2.907	-0.534	-0.803	14.0	9.0	236.06	3.0	6.0	InChI=1S/C26H38O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,9-19,21-22,27-33,35-36H,5-7H2,1-3H3/t9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26-/m0/s1	FXBQHLKUFHKBNN-LVIKPBPKSA-N	CC1=C[C@@H]([C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]([C@H](C)[C@@]4([C@@H](C(=O)O1)O)O)O)([C@H]23)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC13943	VKCGWMHGGUSMKL-CYMKESKFSA-N	n.a.	n.a.	n.a.	563.81	-5.236	3.408	4.493	3.0	1.0	38.69	4.0	2.0	InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10+,11-,12+,13-,14-,15-/m0/s1	VKCGWMHGGUSMKL-CYMKESKFSA-N	C#C[C@@H]([C@H]1C[C@H]([C@@H]([C@H]([C@@H]2[C@H](C[C@H]([C@H](CC)O2)Br)Br)Br)O1)O)Br
NPC139442	BQMXXGSXHXSQHS-RUZDIDTESA-N	n.a.	n.a.	n.a.	398.12	-4.947	3.654	4.671	5.0	2.0	75.99	1.0	6.0	InChI=1S/C25H18O5/c1-29-20-12-21-23(18-5-2-13-10-15(26)3-6-17(13)22(18)20)25(24(28)30-21)9-8-14-11-16(27)4-7-19(14)25/h2-7,10-12,26-27H,8-9H2,1H3/t25-/m1/s1	BQMXXGSXHXSQHS-RUZDIDTESA-N	COc1cc2c(c3ccc4cc(ccc4c13)O)[C@]1(CCc3cc(ccc13)O)C(=O)O2
NPC139459	(3Beta,5Beta)-Methyl 3-Hydroxy-20-Oxo-21-Norcholan-14,16-Dien-24-Oate	methyl 4-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate	CHEMBL2431147	72701756	374.21	-3.746	1.624	1.724	5.0	1.0	80.67	2.0	4.0	InChI=1S/C24H34O4/c1-23-12-10-16(25)14-15(23)4-5-17-18-6-7-20(21(26)8-9-22(27)28-3)24(18,2)13-11-19(17)23/h6-7,15-17,19,25H,4-5,8-14H2,1-3H3/t15-,16+,17+,19+,23+,24+/m1/s1	XKVKXGBAWKDMBY-SPUBCZGMSA-N	COC(=O)CCC(=O)C1=CC=C2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O
NPC139460	ZJIQIJIQBTVTDY-VOTSOKGWSA-N	n.a.	n.a.	5366264	152.12	-1.679	1.792	1.796	1.0	1.0	20.23	4.0	0.0	InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+	ZJIQIJIQBTVTDY-VOTSOKGWSA-N	C=CC(C)(C/C=C/C(=C)C)O
NPC139472	SZCBXWMUOPQSOX-SHBSHWABSA-N	n.a.	n.a.	12358665	600.42	-4.622	3.874	5.215	4.0	2.0	65.52	10.0	4.0	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1	SZCBXWMUOPQSOX-SHBSHWABSA-N	C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(\C)/C=C/[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O
NPC139473	HMNTVNBFGYYJPC-IPMKNSEASA-N	n.a.	n.a.	51354127	370.06	-3.616	2.889	2.81	5.0	3.0	79.15	0.0	5.0	InChI=1S/C20H15ClO5/c21-17-18(23)16-11(6-3-7-12(16)22)20(19(17)24)25-13-8-1-4-10-5-2-9-14(26-20)15(10)13/h1-9,17-19,22-24H/t17-,18+,19+/m0/s1	HMNTVNBFGYYJPC-IPMKNSEASA-N	c1cc2cccc3c2c(c1)OC1(c2cccc(c2[C@H]([C@@H]([C@H]1O)Cl)O)O)O3
NPC139475	KSENPDOZJGRJHR-GPWVBDSWSA-N	n.a.	n.a.	101306925	722.39	-4.156	1.743	1.943	13.0	6.0	217.35	10.0	5.0	InChI=1S/C38H58O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,20-24,27-30,32,39,41,44-46,48H,11-17H2,1-9H3/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1	KSENPDOZJGRJHR-GPWVBDSWSA-N	CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](C(=O)C4(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)[C@]3(C)C(=O)C[C@]12C)O)O
NPC139478	QORVDGQLPPAFRS-UHFFFAOYSA-N	n.a.	n.a.	21946319	287.15	-1.243	0.952	1.389	4.0	1.0	41.93	1.0	4.0	InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H	QORVDGQLPPAFRS-UHFFFAOYSA-N	CN1CCC23C=CC(CC2Oc2c(ccc(C1)c32)OC)O.Br
NPC139487	HQVSPZGCOSJPJS-RBPWOHQESA-N	n.a.	n.a.	n.a.	562.28	-4.029	1.153	2.223	10.0	5.0	151.21	2.0	7.0	InChI=1S/C30H42O10/c1-14-24(33)30(36-4)25(34)26(38-14)39-20-10-16-5-6-18-19(27(16,2)12-21(20)40-30)11-22(31)28(3)17(7-8-29(18,28)35)15-9-23(32)37-13-15/h9-10,14,17-22,24-26,31,33-35H,5-8,11-13H2,1-4H3/t14-,17+,18+,19-,20+,21-,22-,24+,25+,26-,27-,28-,29-,30-/m0/s1	HQVSPZGCOSJPJS-RBPWOHQESA-N	C[C@H]1[C@H]([C@]2([C@@H]([C@@H](O1)O[C@@H]1C=C3CC[C@@H]4[C@H](C[C@@H]([C@]5(C)[C@H](CC[C@]45O)C4=CC(=O)OC4)O)[C@@]3(C)C[C@@H]1O2)O)OC)O
NPC139489	KISYRRMFQYIIFQ-YBUIGGMOSA-N	n.a.	n.a.	10369931	732.28	-1.971	-0.276	-1.323	18.0	10.0	283.98	9.0	6.0	InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21?,22+,24+,25-,26-,27+,28+,29+/m1/s1	KISYRRMFQYIIFQ-YBUIGGMOSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@]2(CO)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)O)O
NPC13949	Glaucocalyxin B	n.a.	CHEMBL563681	14193399	374.21	-3.746	1.624	1.724	5.0	1.0	80.67	2.0	4.0	InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1	LSUXOKVMORWDLT-KEXKRWMXSA-N	CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C(=O)C2=C
NPC139493	VBYFRNFQCXODLK-RKOWQZNSSA-N	n.a.	n.a.	44259801	508.09	-4.164	0.515	0.524	14.0	8.0	236.81	5.0	4.0	InChI=1S/C22H20O14/c1-33-18-9(25)5-10-11(12(18)26)13(27)19(17(34-10)6-2-3-7(23)8(24)4-6)35-22-16(30)14(28)15(29)20(36-22)21(31)32/h2-5,14-16,20,22-26,28-30H,1H3,(H,31,32)/t14?,15-,16?,20-,22+/m0/s1	VBYFRNFQCXODLK-RKOWQZNSSA-N	COc1c(cc2c(c1O)c(=O)c(c(c1ccc(c(c1)O)O)o2)O[C@H]1C(C([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
NPC139495	ZHVZVHMDHAWEBG-UHFFFAOYSA-N	n.a.	n.a.	426061	336.18	-4.002	2.6	2.553	4.0	1.0	41.57	2.0	7.0	InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-7,15,18,22H,8-13H2,1H3	ZHVZVHMDHAWEBG-UHFFFAOYSA-N	COC(=O)C1CC23C=CCN4CCC5(c6ccccc6NC15CC2)C34
NPC139501	NHOGFBJEVGZZMY-CQSZACIVSA-N	n.a.	n.a.	n.a.	424.19	-3.679	3.706	6.023	6.0	3.0	100.13	6.0	3.0	InChI=1S/C25H28O6/c1-12(2)7-8-15-21-19(11-18(27)25(15)30-6)31-20-10-17(26)16(9-14(5)13(3)4)23(28)22(20)24(21)29/h7,10-11,14,26-28H,3,8-9H2,1-2,4-6H3/t14-/m1/s1	NHOGFBJEVGZZMY-CQSZACIVSA-N	CC(=CCc1c2c(cc(c1OC)O)oc1cc(c(C[C@@H](C)C(=C)C)c(c1c2=O)O)O)C
NPC139508	SNBGJGNOQURXCI-UHFFFAOYSA-N	n.a.	n.a.	147621	300.06	-3.945	2.136	2.979	6.0	4.0	107.22	2.0	3.0	InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3	SNBGJGNOQURXCI-UHFFFAOYSA-N	COc1cc(cc2c1C(=O)c1c(cc(cc1O)CO)C2=O)O
NPC139510	UDJWOFMFUFEJJY-UHFFFAOYSA-N	n.a.	n.a.	534528	254.13	-1.984	0.196	0.721	6.0	3.0	95.5	5.0	1.0	InChI=1S/C12H18N2O4/c1-4-5-12(7(2)6-8(3)15)9(16)13-11(18)14-10(12)17/h4,7-8,15H,1,5-6H2,2-3H3,(H2,13,14,16,17,18)	UDJWOFMFUFEJJY-UHFFFAOYSA-N	C=CCC1(C(C)CC(C)O)C(=NC(=O)N=C1O)O
NPC139519	2,4'-Dihydroxy-3'-Methoxyacetophenone	2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone	CHEMBL592620	87530	182.06	-1.476	0.707	0.526	4.0	2.0	66.76	3.0	1.0	InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3	QNMANLUEFQNQCX-UHFFFAOYSA-N	COc1cc(ccc1O)C(=O)CO
NPC139520	QDVZZZBBPRFPDG-DHJOXOLYSA-N	n.a.	n.a.	164999	610.15	-2.655	-0.258	-0.526	16.0	10.0	273.58	7.0	5.0	InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1	QDVZZZBBPRFPDG-DHJOXOLYSA-N	c1cc(c(cc1c1c(cc2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)[o+]1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[O-])O.Cl
NPC139539	BDMVLHLIVNRVFA-PWXAHHPDSA-N	n.a.	n.a.	n.a.	440.37	-5.66	5.099	5.655	2.0	0.0	34.14	0.0	5.0	InChI=1S/C30H48O2/c1-25(2)19-11-17-29(7)21(27(19,5)15-13-23(25)31)9-10-22-28(6)16-14-24(32)26(3,4)20(28)12-18-30(22,29)8/h19-22H,9-18H2,1-8H3/t19-,20-,21-,22+,27+,28+,29-,30-/m1/s1	BDMVLHLIVNRVFA-PWXAHHPDSA-N	CC1(C)[C@H]2CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]34C)[C@@]2(C)CCC1=O
NPC139540	Cinchonain I B	(1S,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo[f]chromen-3-one	CHEMBL489954	44575964	450.13	-4.271	1.835	2.966	8.0	6.0	147.68	2.0	5.0	InChI=1S/C25H22O8/c26-17-3-1-11(5-21(17)30)13-7-16-15(8-19(13)28)20(29)10-23-25(16)14(9-24(32)33-23)12-2-4-18(27)22(31)6-12/h1-6,10,13-14,19,26-31H,7-9H2/t13-,14+,19-/m1/s1	DKTDHUGOEJFFSN-BIENJYKASA-N	O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)C[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O
NPC139543	BDUAKLHVCJVMNM-UHFFFAOYSA-N	n.a.	n.a.	5385554	606.28	-4.814	4.469	6.29	9.0	4.0	132.83	7.0	6.0	InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37-38H,1,10-12H2,2-8H3	BDUAKLHVCJVMNM-UHFFFAOYSA-N	C=Cc1c(C)c2=CC3=NC(=C4C(C(=O)C5=C(C)C(=Cc6c(CC)c(C)c(C=c1[nH]2)[nH]6)N=C45)C(=O)OC)C(CCC(=O)OC)C3C
NPC139545	Methyl Linolenate	methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CHEMBL1172198	5319706	292.24	-3.37	3.934	3.597	2.0	0.0	26.3	14.0	0.0	InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-	DVWSXZIHSUZZKJ-YSTUJMKBSA-N	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC
NPC139546	CDOSHBSSFJOMGT-SNVBAGLBSA-N	n.a.	n.a.	67179	154.14	-2.336	2.502	2.964	1.0	1.0	20.23	4.0	0.0	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1	CDOSHBSSFJOMGT-SNVBAGLBSA-N	C=C[C@](C)(CCC=C(C)C)O
NPC139548	Isoscopoletin	6-hydroxy-7-methoxychromen-2-one	CHEMBL390320	69894	192.04	-2.206	1.33	1.186	4.0	1.0	59.67	1.0	2.0	InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3	SYTYLPHCLSSCOJ-UHFFFAOYSA-N	COc1cc2c(ccc(=O)o2)cc1O
NPC139554	Perforamone B	5-hydroxy-8-(1-hydroxy-3-methylbut-3-enyl)-7-methoxy-2-methylchromen-4-one	CHEMBL2204371	11608981	290.12	-3.132	2.15	2.648	5.0	2.0	79.9	4.0	2.0	InChI=1S/C16H18O5/c1-8(2)5-10(17)15-13(20-4)7-12(19)14-11(18)6-9(3)21-16(14)15/h6-7,10,17,19H,1,5H2,2-4H3	NECCMSLPKRWTRS-UHFFFAOYSA-N	C=C(C)CC(c1c(cc(c2c(=O)cc(C)oc12)O)OC)O
NPC139557	GJYKUZUTZNTBEC-UHFFFAOYSA-N	n.a.	n.a.	520384	136.13	-3.892	3.858	3.305	0.0	0.0	0.0	1.0	2.0	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3	GJYKUZUTZNTBEC-UHFFFAOYSA-N	CC(C)C12C=CC(C)C2C1
NPC139565	GYFFKZTYYAFCTR-ZNEHSRBWSA-N	n.a.	n.a.	n.a.	533.34	-3.473	2.733	2.505	8.0	0.0	83.42	1.0	9.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16-/m1/s1	GYFFKZTYYAFCTR-ZNEHSRBWSA-N	c1cc(c(cc1C=CC(=O)O[C@@H]1[C@@H](C[C@@](C[C@H]1O)(C(=O)O)O)O)O)O
NPC139569	2-Tetradecyloxirane	2-tetradecyloxirane	CHEMBL1606644	23741	240.25	-6.526	4.319	6.795	1.0	0.0	12.53	13.0	1.0	InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3	DSZTYVZOIUIIGA-UHFFFAOYSA-N	CCCCCCCCCCCCCCC1OC1
NPC139570	3-Beta,6-Beta-Dihydroxy-11-Oxo-Olean-12-En-28-Oic Acid	(4aS,6aR,6aS,6bR,8R,8aR,10S,12aS,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid	CHEMBL499599	11691621	486.33	-4.121	3.434	4.297	5.0	3.0	94.83	1.0	5.0	InChI=1S/C30H46O5/c1-25(2)10-12-30(24(34)35)13-11-28(6)17(18(30)15-25)14-19(31)23-27(5)9-8-21(33)26(3,4)22(27)20(32)16-29(23,28)7/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20+,21-,22-,23+,27-,28+,29+,30-/m0/s1	NWYZSLIMGFTIHU-RZBIXZALSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5[C@@H](C[C@@]34C)O)O)[C@@H]2C1)C(=O)O
NPC139571	Isorhamnetin 3-O-(6''-O-E-Caffeoyl)-Beta-D-Galactopyranoside	[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL444193	10100672	640.14	-4.598	1.643	2.661	15.0	8.0	246.04	9.0	5.0	InChI=1S/C31H28O15/c1-42-20-9-14(4-6-17(20)34)29-30(26(39)24-19(36)10-15(32)11-21(24)44-29)46-31-28(41)27(40)25(38)22(45-31)12-43-23(37)7-3-13-2-5-16(33)18(35)8-13/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25+,27+,28-,31+/m1/s1	WSOXPMMZVRFANO-OVIBHWRASA-N	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O
NPC139576	JYWSARFDLXXOHT-IBAHWZRKSA-N	n.a.	n.a.	10497611	344.15	-0.969	-0.379	-0.391	8.0	5.0	128.84	6.0	2.0	InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11+,12-,13+,14-,15+,16+/m0/s1	JYWSARFDLXXOHT-IBAHWZRKSA-N	C[C@@H]([C@@H](c1ccc(cc1)OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC139583	XMJFVIGTHMOGNZ-AHMUMSBHSA-M	n.a.	n.a.	20843343	387.07	-0.734	-0.888	-0.484	10.0	5.0	166.11	9.0	1.0	InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1	XMJFVIGTHMOGNZ-AHMUMSBHSA-M	C=CCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC139588	XMABYTBFOIFDNU-ZHACJKMWSA-N	n.a.	n.a.	14671634	338.32	-5.29	4.059	8.442	2.0	1.0	37.3	19.0	0.0	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-11H,2-9,12-21H2,1H3,(H,23,24)/b11-10+	XMABYTBFOIFDNU-ZHACJKMWSA-N	CCCCCCCCC/C=C/CCCCCCCCCCC(=O)O
NPC139595	KEWWSURXGADRPV-VPZZIHKRSA-N	n.a.	CHEMBL92528	454255	384.19	-5.98	5.059	6.491	5.0	0.0	57.9	3.0	4.0	InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19+/m1/s1	KEWWSURXGADRPV-VPZZIHKRSA-N	CCCc1cc(=O)oc2c1c1c(C=CC(C)(C)O1)c1c2[C@H]([C@H](C)[C@@H](C)O1)OC
NPC139597	PADNECYMNLPKRN-NVBHEBTASA-N	n.a.	n.a.	5315634	504.35	-3.844	2.139	2.036	6.0	5.0	118.22	2.0	5.0	InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3/t18?,19?,20?,21-,22?,23-,24?,26-,27-,28+,29?,30-/m0/s1	PADNECYMNLPKRN-NVBHEBTASA-N	CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@@H]([C@@](C)(C=O)C5CC[C@@]4(C)C3(C)CC([C@@]2(CO)C([C@@H]1O)O)O)O
NPC139608	NAQNISJXKDSYJD-DTXGGWOESA-N	n.a.	n.a.	n.a.	478.11	-3.75	0.805	1.736	12.0	7.0	199.51	4.0	4.0	InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15+,17-,18+,22-/m1/s1	NAQNISJXKDSYJD-DTXGGWOESA-N	C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)OC)O)O)O)O)O)O
NPC139617	Coniferyl Alcohol	4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol	CHEMBL501870	1549095	180.08	-1.146	1.364	1.248	3.0	2.0	49.69	3.0	1.0	InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+	JMFRWRFFLBVWSI-NSCUHMNNSA-N	OC/C=C/c1ccc(c(c1)OC)O
NPC139619	FPRYGNYXOFHMLF-UHFFFAOYSA-N	n.a.	n.a.	14038848	220.18	-4.482	3.74	4.348	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3	FPRYGNYXOFHMLF-UHFFFAOYSA-N	CC1=C2CCC(C)(C2C2C(CC1)C2(C)C)O
NPC139628	WFSXIOIRHBENDQ-NFXLEIQXSA-N	n.a.	n.a.	n.a.	485.9	-4.259	3.347	4.123	3.0	1.0	38.69	3.0	2.0	InChI=1S/C15H21Br3O3/c1-2-10(17)13-7-11(18)12(19)8-15-14(21-13)6-9(20-15)4-3-5-16/h4-5,9-15,19H,2,6-8H2,1H3/t3-,9+,10+,11+,12-,13-,14+,15+/m1/s1	WFSXIOIRHBENDQ-NFXLEIQXSA-N	CC[C@@H]([C@H]1C[C@@H]([C@@H](C[C@H]2[C@H](C[C@H](C=C=CBr)O2)O1)O)Br)Br
NPC139658	N-Methylphenethylamine	n.a.	n.a.	n.a.	135.1	-0.259	1.543	1.731	1.0	1.0	12.03	3.0	1.0	InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3	SASNBVQSOZSTPD-UHFFFAOYSA-N	CNCCc1ccccc1
NPC139660	NKMFTVSMLXLPDB-MEEWKOTDSA-N	n.a.	n.a.	n.a.	368.17	-4.209	2.095	2.365	6.0	1.0	67.87	3.0	5.0	InChI=1S/C21H24N2O4/c1-3-13-11-23(12-24)17-10-14(13)18(19(25)26-2)20-8-9-27-21(17,20)22-16-7-5-4-6-15(16)20/h3-7,12,14,17-18,22H,8-11H2,1-2H3/b13-3-/t14-,17+,18-,20-,21-/m0/s1	NKMFTVSMLXLPDB-MEEWKOTDSA-N	C/C=C\1/CN(C=O)[C@@H]2C[C@@H]1[C@@H](C(=O)OC)[C@]13CCO[C@@]23Nc2ccccc12
NPC13967	UFWIVSMNKNIQMW-UHFFFAOYSA-N	n.a.	n.a.	11588678	366.15	-4.963	3.71	4.771	5.0	0.0	57.9	6.0	3.0	InChI=1S/C22H22O5/c1-14(2)11-12-26-19-10-9-17-20(23)18(13-27-21(17)22(19)25-4)15-5-7-16(24-3)8-6-15/h5-11,13H,12H2,1-4H3	UFWIVSMNKNIQMW-UHFFFAOYSA-N	CC(=CCOc1ccc2c(=O)c(coc2c1OC)c1ccc(cc1)OC)C
NPC139671	VQZAATPWXSLYBI-UHFFFAOYSA-N	n.a.	n.a.	177099	208.07	-3.166	2.159	2.192	4.0	0.0	44.76	3.0	2.0	InChI=1S/C11H12O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5H,3,6H2,1-2H3	VQZAATPWXSLYBI-UHFFFAOYSA-N	CCC(=O)c1cc(c2c(c1)OCO2)OC
NPC139683	Lespeflorin J2	[(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[5,6-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone	CHEMBL556752	25243077	758.31	-2.532	4.977	10.399	10.0	5.0	159.05	10.0	7.0	InChI=1S/C46H46O10/c1-22(2)8-12-26-35(47)17-16-30-42(26)54-21-34-31-19-33(39(50)28(13-9-23(3)4)43(31)55-45(30)34)41(52)38-32-20-37(49)40(51)29(14-10-24(5)6)44(32)56-46(38)27-15-11-25(53-7)18-36(27)48/h8-11,15-20,34,45,47-51H,12-14,21H2,1-7H3/t34-,45-/m0/s1	PVSGPDNIJGJLPD-LEEIDUJMSA-N	CC(=CCc1c(ccc2c1OC[C@H]1c3cc(c(c(CC=C(C)C)c3O[C@@H]21)O)C(=O)c1c2cc(c(c(CC=C(C)C)c2oc1c1ccc(cc1O)OC)O)O)O)C
NPC139684	ZOVKFJZVULUMOX-GHKKILLQSA-N	n.a.	n.a.	n.a.	542.49	-6.46	6.688	9.39	0.0	0.0	0.0	19.0	0.0	InChI=1S/C40H62/c1-11-34(4)31-32-40(10)30-18-29-39(9)27-16-24-36(6)21-13-12-20-35(5)23-15-26-38(8)28-17-25-37(7)22-14-19-33(2)3/h11-13,15,19-21,23,25-27,30H,14,16-18,22,24,28-29,31-32H2,1-10H3/b13-12-,23-15+,34-11-,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+	ZOVKFJZVULUMOX-GHKKILLQSA-N	C/C=C(/C)\CC/C(=C/CC/C(=C/CC/C(=C/C=C\C=C(/C)\C=C\C=C(/C)\CC/C=C(\C)/CCC=C(C)C)/C)/C)/C
NPC139686	ZOAZAXICYHOXKH-BCHORRIJSA-N	n.a.	n.a.	n.a.	584.37	-5.092	4.276	6.342	7.0	2.0	102.29	15.0	3.0	InChI=1S/C35H52O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29,31-33,35,37-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,31-,32+,33-,35-/m1/s1	ZOAZAXICYHOXKH-BCHORRIJSA-N	C=C(C)[C@H]1CC=C(CCC[C@@H](C)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)OC(=O)/C(=C/CCC2=CC[C@H](CC2=O)C(=C)C)/C)O)O)CC1
NPC139690	GUMSHIGGVOJLBP-CTUUZZHSSA-N	n.a.	n.a.	3035218	624.21	-3.656	0.51	1.007	15.0	7.0	223.29	8.0	5.0	InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27-,28+,29+/m0/s1	GUMSHIGGVOJLBP-CTUUZZHSSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](Oc3cc(c4C(=O)C[C@@H](c5ccc(c(c5)OC)OC)Oc4c3)O)O2)O)O)O)O1)O)O)O
NPC139692	Deoxyandrographolide	4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one	CHEMBL415768	11624161	334.21	-3.713	2.728	2.821	4.0	3.0	73.83	4.0	3.0	InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1	GVRNTWSGBWPJGS-YSDSKTICSA-N	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C
NPC139695	XTGHTMMHUVFPBQ-REMFXBNYSA-N	n.a.	n.a.	101514160	870.46	-3.866	1.975	1.802	17.0	9.0	255.91	7.0	9.0	InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18?,19-,20+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41?,42-,43-,44+/m0/s1	XTGHTMMHUVFPBQ-REMFXBNYSA-N	CC1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)OC3[C@@H]([C@H]([C@H]([C@@H](C)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O2)OC1
NPC1397	AMIDUPFSOUCLQB-UHFFFAOYSA-N	n.a.	n.a.	10163	270.05	-3.669	1.945	3.86	5.0	4.0	97.99	1.0	3.0	InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2	AMIDUPFSOUCLQB-UHFFFAOYSA-N	c1ccc2c(c1)C(=O)c1cc(c(CO)c(c1C2=O)O)O
NPC139712	Pironetin	(2R,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one	CHEMBL1779811	6438891	324.23	-3.644	3.562	3.653	4.0	1.0	55.76	9.0	1.0	InChI=1S/C19H32O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,10-11,13-17,19-20H,7,9,12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1	XIHGDBYGUWEHCV-FSEPSNHWSA-N	C/C=C/C[C@@H]([C@H]([C@H]([C@@H](C[C@H]1OC(=O)C=C[C@H]1CC)O)C)OC)C
NPC139716	DZGFGFULCQNZTI-ZOCRTITISA-N	n.a.	n.a.	102253061	470.38	-5.803	4.946	7.258	3.0	1.0	46.53	6.0	4.0	InChI=1S/C31H50O3/c1-20(2)10-9-11-21(27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h10,21-22,25-26,32H,9,11-19H2,1-8H3/t21-,22-,25-,26+,29+,30-,31+/m0/s1	DZGFGFULCQNZTI-ZOCRTITISA-N	CC(=CCC[C@@H]([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](C(C)(C)[C@@H]1CC3)O)C(=O)OC)C
NPC139717	Beta-Bisabolene	(4R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene	CHEMBL444389	68128	204.19	-5.637	4.636	6.296	0.0	0.0	0.0	4.0	1.0	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1	XZRVRYFILCSYSP-HNNXBMFYSA-N	CC(=CCCC(=C)[C@H]1CC=C(C)CC1)C
NPC139719	MVBGXFNBAXISLW-TWZBKPIQSA-N	n.a.	n.a.	10505572	500.2	-4.596	2.895	3.746	6.0	2.0	100.9	0.0	6.0	InChI=1S/C28H33ClO6/c1-13-15(3)28(35-23(13)33)22(32)14(2)17-8-9-18-16-11-21(31)26(29)10-6-7-20(30)25(26,5)19(16)12-27(28,34)24(17,18)4/h6-7,16,18-19,21,31,34H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26-,27+,28-/m0/s1	MVBGXFNBAXISLW-TWZBKPIQSA-N	CC1=C(C)[C@@]2(C(=O)C(=C3CC[C@H]4[C@@H]5C[C@H]([C@]6(CC=CC(=O)[C@]6(C)[C@H]5C[C@]2([C@]34C)O)Cl)O)C)OC1=O
NPC139722	JNFOOEMBPCLHEP-NLRYXJPGSA-N	n.a.	n.a.	185997	1047.56	-2.861	2.232	-0.159	22.0	13.0	340.07	12.0	10.0	InChI=1S/C51H85NO21/c1-20-5-8-27-21(2)33-28(52(27)15-20)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,33)4)66-46-42(65)39(62)43(32(19-56)70-46)71-49-45(73-48-41(64)38(61)35(58)30(17-54)68-48)44(36(59)31(18-55)69-49)72-47-40(63)37(60)34(57)29(16-53)67-47/h20-49,53-65H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47-,48-,49-,50-,51-/m0/s1	JNFOOEMBPCLHEP-NLRYXJPGSA-N	C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)N2C1
NPC139728	GYNDYWZTPHTLEL-OZNDCSCSSA-N	n.a.	n.a.	21579165	636.42	-3.787	3.875	3.715	9.0	7.0	160.07	8.0	6.0	InChI=1S/C36H60O9/c1-19(16-37)8-7-9-20(2)26-22(40)15-34(6)24-14-21(39)30-32(3,4)25(45-31-29(43)28(42)27(41)23(17-38)44-31)10-11-36(30)18-35(24,36)13-12-33(26,34)5/h8,20-31,37-43H,7,9-18H2,1-6H3/b19-8+/t20-,21+,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,33-,34+,35+,36-/m1/s1	GYNDYWZTPHTLEL-OZNDCSCSSA-N	C/C(=C\CC[C@@H](C)[C@H]1[C@H](C[C@@]2(C)[C@@H]3C[C@@H]([C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)/CO
NPC13973	FVWWKTQCICTOAX-CRWAFTDKSA-N	n.a.	n.a.	n.a.	1426.64	-2.734	0.897	1.254	31.0	16.0	485.65	20.0	11.0	InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11+/t29-,30+,34+,35+,36-,37-,38-,39-,40-,42+,43-,44+,45+,46+,47-,48-,49-,50-,51+,52-,53-,54-,55+,56+,57+,58-,59+,60+,61-,65-,66-,67+,68+,69+/m1/s1	FVWWKTQCICTOAX-CRWAFTDKSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@@H]([C@H](C)O[C@@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)/C=C/c1ccc(cc1)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC139745	OITGKZXQKMPATO-CYBMUJFWSA-N	n.a.	n.a.	n.a.	316.09	-3.528	2.315	2.924	6.0	3.0	96.22	2.0	3.0	InChI=1S/C17H16O6/c1-8-11(19)6-15-16(17(8)21)12(20)7-13(23-15)9-3-4-10(18)14(5-9)22-2/h3-6,13,18-19,21H,7H2,1-2H3/t13-/m1/s1	OITGKZXQKMPATO-CYBMUJFWSA-N	Cc1c(cc2c(C(=O)C[C@H](c3ccc(c(c3)OC)O)O2)c1O)O
NPC139746	AZJUJOFIHHNCSV-RGPPAHDHSA-N	n.a.	n.a.	11413654	234.16	-3.053	2.688	2.954	2.0	0.0	34.14	2.0	2.0	InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12?,13-,15+/m0/s1	AZJUJOFIHHNCSV-RGPPAHDHSA-N	CC1(C)CCC[C@]2(C)C(C=O)C(=CC[C@@H]12)C=O
NPC139751	RIHCCESRYIALPG-LQTIFAKJSA-N	n.a.	n.a.	11765904	812.27	-2.653	-0.002	0.839	20.0	10.0	310.28	15.0	5.0	InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+/t15-,16-,24+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1	RIHCCESRYIALPG-LQTIFAKJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OCCc3ccc(c(c3)O)O)O2)OC(=O)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)O
NPC139763	GSWNGVOZZZCECM-UHFFFAOYSA-N	n.a.	CHEMBL2386323	n.a.	239.09	-3.624	2.71	3.94	3.0	2.0	53.35	0.0	3.0	InChI=1S/C15H13NO2/c1-7-4-5-10-8(2)6-16-13-9(3)14(17)15(18)11(7)12(10)13/h4-6,17H,1-3H3	GSWNGVOZZZCECM-UHFFFAOYSA-N	Cc1ccc2c(C)cnc3C(=C(C(=O)c1c23)O)C
NPC139765	BWMFRQKICHXLSH-UHFFFAOYSA-N	n.a.	CHEMBL1981629	3511	370.24	-2.486	-0.584	0.317	6.0	6.0	121.38	0.0	4.0	InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3	BWMFRQKICHXLSH-UHFFFAOYSA-N	CC1(C)C(CC2C(C)(C3CCC4C(C3(CC(C12O)O)CC4(C)O)O)O)O
NPC139768	ZSAUXCVJDYCLRS-CTGKKMONSA-N	n.a.	n.a.	102004847	500.24	-6.09	3.549	3.692	8.0	1.0	92.68	8.0	3.0	InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28+/m0/s1	ZSAUXCVJDYCLRS-CTGKKMONSA-N	C/C=C(/C)\C(=O)Oc1c2-c3c(cc(c(c3OC)OC)OC)C[C@](C)([C@@H](C)Cc2cc(c1OC)OC)O
NPC139772	IZYFVNNZSKOJBA-NUCFWJAHSA-N	n.a.	n.a.	101248706	394.24	-3.359	2.901	2.512	6.0	3.0	96.22	3.0	6.0	InChI=1S/C22H34O6/c1-11(24)27-15-5-6-20(4)16(19(15,2)3)13(25)9-21-8-12-7-14(17(20)21)28-22(12,10-23)18(21)26/h12-18,23,25-26H,5-10H2,1-4H3/t12-,13+,14+,15+,16-,17+,18+,20-,21+,22-/m1/s1	IZYFVNNZSKOJBA-NUCFWJAHSA-N	CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@H](C[C@@]34C[C@H]5C[C@@H]([C@@H]23)O[C@@]5(CO)[C@H]4O)O)C1(C)C
NPC139774	Cylindrocyclophane Ab4	n.a.	CHEMBL1224865	46939504	896.05	-3.885	4.738	7.752	6.0	6.0	121.38	8.0	6.0	InChI=1S/C36H52Br4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1	OAOGUBBGJGDGQT-PLKRWIMUSA-N	C[C@H]1CCCC[C@H](CCCC(Br)Br)c2c(cc(cc2O)[C@@H]([C@@H](C)CCCC[C@H](CCCC(Br)Br)c2c(cc(cc2O)[C@@H]1O)O)O)O
NPC139778	Chasmanine	n.a.	CHEMBL2227793	20055812	451.29	-3.717	2.088	1.376	7.0	2.0	80.62	6.0	6.0	InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1	DBODJJZRZFZBBD-RIVIBFSZSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6O)([C@@H]([C@@H]([C@H]23)OC)C14)O)OC)OC)COC
NPC139783	Tiliacorine	n.a.	CHEMBL2017491	14527218	576.26	-7.358	3.955	6.882	7.0	1.0	63.63	2.0	8.0	InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28+/m0/s1	DQIJJKSVYLLDQW-WUFINQPMSA-N	COc1cc2CCN([C@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C
NPC139788	ZPXHDWNADVHCRP-NZBPQXDJSA-N	n.a.	n.a.	100955279	395.99	-6.384	4.406	6.013	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h5,11-12H,6-9H2,1-4H3/t11-,12-,14-,15+/m0/s1	ZPXHDWNADVHCRP-NZBPQXDJSA-N	CC1=CC[C@@H](C(C)(C)[C@]21CC[C@@](C)([C@H](C2)Br)Cl)Br
NPC139795	HYNAIYBUUSJFKL-UHFFFAOYSA-N	n.a.	n.a.	101174	216.02	-1.852	0.834	1.306	4.0	2.0	66.76	4.0	1.0	InChI=1S/C9H9ClO4/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8,11H,5H2,(H,12,13)	HYNAIYBUUSJFKL-UHFFFAOYSA-N	c1cc(ccc1Cl)OCC(C(=O)O)O
NPC139798	YWQPZNOGOSHEGB-UHFFFAOYSA-N	n.a.	n.a.	5481959	840.31	-1.481	4.09	9.704	12.0	7.0	211.26	7.0	8.0	InChI=1S/C50H48O12/c1-22(2)8-12-29-43(58)39-34(55)19-35(56)41(48(39)62-46(29)28-15-11-26(52)18-33(28)54)49-42-31(16-24(5)21-50(42,6)7)38-37(60-49)20-36(57)40-44(59)30(13-9-23(3)4)45(61-47(38)40)27-14-10-25(51)17-32(27)53/h8-11,14-20,31,42,49,51-57H,12-13,21H2,1-7H3	YWQPZNOGOSHEGB-UHFFFAOYSA-N	CC(=CCc1c(=O)c2c(cc(c(c2oc1c1ccc(cc1O)O)C1C2C(C=C(C)CC2(C)C)c2c(cc(c3c(=O)c(CC=C(C)C)c(c4ccc(cc4O)O)oc23)O)O1)O)O)C
NPC139813	(E)-1-(2-Hydroxy-4-Methoxyphenyl)-3-(4-Methoxyphenyl)Prop-2-En-1-One	(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one	CHEMBL229907	5357488	284.1	-5.294	3.389	3.733	4.0	1.0	55.76	5.0	2.0	InChI=1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+	OAAPAFSEMHJNTF-BJMVGYQFSA-N	COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)OC
NPC139815	OQDPINWRWLARPI-IACUBPJLSA-N	n.a.	n.a.	102135977	236.14	-2.299	0.869	0.95	3.0	1.0	54.37	1.0	2.0	InChI=1S/C14H20O3/c1-9-6-12(16)8-13(3)5-4-11(10(2)15)7-14(9,13)17/h6,11,17H,4-5,7-8H2,1-3H3/t11-,13+,14+/m0/s1	OQDPINWRWLARPI-IACUBPJLSA-N	CC1=CC(=O)C[C@@]2(C)CC[C@@H](C[C@@]12O)C(=O)C
NPC139838	Eupatoroxin	n.a.	CHEMBL399672	5281462	392.15	-3.215	0.425	0.662	8.0	2.0	118.12	3.0	5.0	InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1	QUSNLLJZMPVTTC-ZDHOEGKISA-N	C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@@H]([C@@H]3[C@](C)([C@@]2([C@@H]2[C@@H]1C(=C)C(=O)O2)O)O3)O
NPC139839	7-Hydroxy-6-Methoxy-3-(4'-Hydroxybenzyl)Coumarin	7-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methoxychromen-2-one	CHEMBL1080242	44479224	298.08	-3.598	2.886	2.584	5.0	2.0	79.9	3.0	3.0	InChI=1S/C17H14O5/c1-21-16-8-11-7-12(6-10-2-4-13(18)5-3-10)17(20)22-15(11)9-14(16)19/h2-5,7-9,18-19H,6H2,1H3	AEFXNURLAGMDLH-UHFFFAOYSA-N	COc1cc2cc(Cc3ccc(cc3)O)c(=O)oc2cc1O
NPC13985	[(5R,5Ar,8As,9R)-8-Oxo-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-5-Yl] Acetate	[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate	CHEMBL454333	233299	456.14	-3.929	2.451	2.275	9.0	0.0	98.75	6.0	5.0	InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21+,22-/m0/s1	SASVNKPCTLROPQ-RGXPITOMSA-N	COc1c(OC)cc(cc1OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)OC(=O)C
NPC139855	CHURXZSRNKTJKF-LKCIYOFESA-N	n.a.	n.a.	n.a.	242.17	-4.197	3.858	4.369	1.0	1.0	20.23	7.0	0.0	InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3,9-12,17-18H,1,4-8H2,2H3/b10-9+,12-11+/t17-/m0/s1	CHURXZSRNKTJKF-LKCIYOFESA-N	C=CCCCC/C=C/C=C/C#CC#C[C@H](CC)O
NPC139857	RMAHGNDIHNOZMD-LJQSUJOQSA-N	n.a.	CHEMBL3233266	90669996	287.11	-1.024	0.009	-1.417	9.0	7.0	149.79	0.0	5.0	InChI=1S/C11H17N3O6/c1-2-4-3-7(16)13-9(12)14-10(3)6(15)5(2)20-11(18,19-4)8(10)17/h2-8,15-18H,1H3,(H3,12,13,14)/t2-,3-,4+,5-,6-,7-,8+,10-,11+/m1/s1	RMAHGNDIHNOZMD-LJQSUJOQSA-N	N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@H]1[C@@H]([C@@H]2O[C@@]([C@H]3O)(O1)O)C
NPC13986	RJUCIROUEDJQIB-UHFFFAOYSA-N	n.a.	n.a.	19461	110.11	-3.557	3.366	3.653	0.0	0.0	0.0	4.0	0.0	InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4,6H,1,5,7-8H2,2H3	RJUCIROUEDJQIB-UHFFFAOYSA-N	C=CCCCC=CC
NPC139866	OWGCMMINSKNONQ-IWTSKDHTSA-N	n.a.	n.a.	101629131	564.16	-4.151	1.98	3.496	11.0	8.0	197.37	7.0	5.0	InChI=1S/C30H28O11/c31-12-15-10-18-23(17-2-1-3-19(33)24(17)27(37)25(18)20(34)11-15)30-29(39)28(38)26(36)21(41-30)13-40-22(35)9-6-14-4-7-16(32)8-5-14/h1-11,21,23,26,28-34,36,38-39H,12-13H2/b9-6+/t21-,23+,26-,28+,29-,30+/m1/s1	OWGCMMINSKNONQ-IWTSKDHTSA-N	c1cc2[C@@H](c3cc(cc(c3C(=O)c2c(c1)O)O)CO)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(cc2)O)O1)O)O)O
NPC139867	Mitomycin	n.a.	CHEMBL105	5746	334.13	-2.288	0.624	-0.025	9.0	7.0	153.21	3.0	4.0	InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1	NWIBSHFKIJFRCO-WUDYKRTCSA-N	CC1=C(C(=O)C2=C(C1=O)N1C[C@H]3[C@@H]([C@@]1([C@@H]2COC(=N)O)OC)N3)N
NPC139876	3-[2-(1,3-Benzodioxol-5-Yl)-7-Methoxy-1-Benzofuran-5-Yl]Propyl (2S)-2-Methylbutanoate	3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate	CHEMBL1834810	56598865	410.17	-7.113	4.538	5.654	6.0	0.0	67.13	9.0	4.0	InChI=1S/C24H26O6/c1-4-15(2)24(25)27-9-5-6-16-10-18-13-20(30-23(18)22(11-16)26-3)17-7-8-19-21(12-17)29-14-28-19/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m0/s1	MGCSMWCSVJYFBV-HNNXBMFYSA-N	CC[C@H](C)C(=O)OCCCc1cc2cc(c3ccc4c(c3)OCO4)oc2c(c1)OC
NPC139891	Coumarin	chromen-2-one	CHEMBL6466	323	146.04	-2.019	1.506	1.672	2.0	0.0	30.21	0.0	2.0	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	O=c1ccc2c(o1)cccc2
NPC139894	2-O-Methyl 4A-O-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (2S,4Ar,6Ar,6As,6Br,8Ar,9R,10R,11S,12Ar,14Bs)-11-Hydroxy-9-(Hydroxymethyl)-2,6A,6B,9,12A-Pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2,4A-Dicarboxylate	2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate	CHEMBL254344	44448111	826.44	-3.545	1.179	1.791	16.0	9.0	262.36	9.0	7.0	InChI=1S/C42H66O16/c1-37(35(52)54-6)11-13-42(36(53)58-34-31(51)29(49)28(48)24(17-43)56-34)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(57-33-30(50)27(47)23(46)18-55-33)39(3,19-44)25(38)9-10-41(26,40)5/h7,21-34,43-51H,8-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1	XPZGXZBKRPZWMJ-IUYHOEDPSA-N	C[C@@]1(CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC139897	SPCSEMLFKVZFJN-CUCCWGAISA-N	n.a.	n.a.	10051276	490.37	-4.261	3.462	3.682	5.0	5.0	101.15	2.0	5.0	InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1	SPCSEMLFKVZFJN-CUCCWGAISA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]2(CO)[C@H](C1)O)O)O
NPC13990	FJGNTEKSQVNVTJ-VPENINKCSA-N	n.a.	n.a.	10796790	136.07	0.366	-1.878	-1.538	4.0	4.0	80.92	3.0	0.0	InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5+/m0/s1	FJGNTEKSQVNVTJ-VPENINKCSA-N	C[C@@H]([C@H]([C@@H](CO)O)O)O
NPC139901	(4E,6E)-1,7-Diphenylhepta-4,6-Dien-3-One	(4E,6E)-1,7-diphenylhepta-4,6-dien-3-one	CHEMBL461082	5317598	262.14	-4.991	3.894	3.783	1.0	0.0	17.07	6.0	2.0	InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+	OWMJDOUOHDOUFG-FNCQTZNRSA-N	O=C(CCc1ccccc1)/C=C/C=C/c1ccccc1
NPC13991	Alpha-Pinene	4,6,6-trimethylbicyclo[3.1.1]hept-3-ene	CHEMBL442565	6654	136.13	-4.662	3.746	4.125	0.0	0.0	0.0	0.0	3.0	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3	GRWFGVWFFZKLTI-UHFFFAOYSA-N	CC1=CCC2CC1C2(C)C
NPC139929	XRWQBDJPMXRDOQ-IGLPKLRXSA-N	n.a.	n.a.	11800467	534.32	-4.057	2.653	3.252	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25+,26+,27-,28-,29+,30+/m1/s1	XRWQBDJPMXRDOQ-IGLPKLRXSA-N	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)OC)O
NPC139931	WRSRWWCYWUIAJH-CVNGJWRWSA-N	n.a.	n.a.	101841589	1032.53	-4.262	2.728	3.724	19.0	6.0	257.05	14.0	9.0	InChI=1S/C54H80O19/c1-27-45(58)37(63-8)24-43(65-27)73-48-30(4)68-44(25-38(48)64-9)72-47-29(3)67-42(23-36(47)57)71-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)62/h10-15,27-30,34-48,56-58,60-62H,16-26H2,1-9H3/t27-,28-,29-,30-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50+,51-,52-,53+,54-/m1/s1	WRSRWWCYWUIAJH-CVNGJWRWSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)c2ccccc2)O)C1)OC)O
NPC139936	QCTMYNGDIBTNSK-LFRCBARCSA-N	n.a.	n.a.	73410	883.49	-3.328	2.124	2.017	17.0	10.0	258.71	8.0	9.0	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+/m0/s1	QCTMYNGDIBTNSK-LFRCBARCSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)NC1
NPC139940	HCXVJBMSMIARIN-BGDBIVFESA-N	n.a.	n.a.	12314479	412.37	-6.656	5.868	7.357	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1	HCXVJBMSMIARIN-BGDBIVFESA-N	CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC139954	PNIXSRYDZHWMFH-OGNFBWPZSA-N	n.a.	n.a.	n.a.	318.19	-3.882	3.065	3.699	5.0	2.0	71.19	9.0	1.0	InChI=1S/C20H30O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/t15-,16-,17-,20+/m0/s1	PNIXSRYDZHWMFH-OGNFBWPZSA-N	C=C1[C@H](CC=C2CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O
NPC139966	6-Beta-C-Glucopyranosyl-5,7-Dihydroxy-2-Isopropylchromone	5,7-dihydroxy-2-propan-2-yl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	CHEMBL465160	5317687	382.13	-2.355	0.024	0.632	9.0	6.0	160.82	3.0	3.0	InChI=1S/C18H22O9/c1-6(2)9-3-7(20)12-10(26-9)4-8(21)13(15(12)23)18-17(25)16(24)14(22)11(5-19)27-18/h3-4,6,11,14,16-19,21-25H,5H2,1-2H3/t11-,14-,16+,17-,18+/m1/s1	NSNHBTNFVNVELM-PWUYNPNPSA-N	CC(C)c1cc(=O)c2c(cc(c(c2O)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)o1
NPC13998	VIOIVRWPFHCJTK-HRVZHFCNSA-N	n.a.	n.a.	14588328	1308.64	-3.121	1.354	1.562	29.0	16.0	451.51	14.0	11.0	InChI=1S/C62H100O29/c1-24-47(88-52-46(78)48(30(66)22-82-52)89-51-43(75)37(69)28(64)20-81-51)41(73)45(77)53(85-24)90-49-38(70)29(65)21-83-55(49)91-56(79)62-16-15-57(2,3)17-26(62)25-9-10-33-59(6)13-12-35(58(4,5)32(59)11-14-60(33,7)61(25,8)18-34(62)67)87-54-44(76)40(72)39(71)31(86-54)23-84-50-42(74)36(68)27(63)19-80-50/h9,24,26-55,63-78H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60+,61+,62+/m0/s1	VIOIVRWPFHCJTK-HRVZHFCNSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC13999	DYYYQLXAGIXUGM-ADFWPNBCSA-N	n.a.	n.a.	101677694	318.22	-4.586	3.8	4.263	3.0	1.0	46.53	2.0	3.0	InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15?,16-,17?,20+/m0/s1	DYYYQLXAGIXUGM-ADFWPNBCSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C/1\CC(O)OC1=O
NPC139996	NYHZFBUHPBEFPX-HMNPXLOQSA-N	n.a.	n.a.	n.a.	443.21	-3.304	1.621	2.219	7.0	4.0	116.09	12.0	2.0	InChI=1S/C22H34ClNO6/c1-21-17(23)12-13-18(26)22(21,29)15-16(20(28)30-21)24-19(27)11-9-7-5-3-2-4-6-8-10-14-25/h9,11-13,16-17,20,25,28-29H,2-8,10,14-15H2,1H3,(H,24,27)/t16-,17+,20+,21-,22+/m0/s1	NYHZFBUHPBEFPX-HMNPXLOQSA-N	C[C@]12[C@@H](C=CC(=O)[C@@]1(C[C@@H]([C@H](O)O2)N=C(C=CCCCCCCCCCO)O)O)Cl
NPC139999	ALNFFELGYXTKSO-SFUVMVBISA-N	n.a.	n.a.	n.a.	470.07	-1.354	-0.275	0.229	14.0	7.0	229.74	0.0	5.0	InChI=1S/C19H18O14/c20-6-1-4-9-10-5(2-8(21)19(29,18(10,27)28)33-14(9)11(6)22)16(25)32-13-7(31-15(4)24)3-30-17(26)12(13)23/h1-2,7-8,10,12-13,17,20-23,26-29H,3H2/t7-,8+,10+,12-,13-,17-,19+/m1/s1	ALNFFELGYXTKSO-SFUVMVBISA-N	c1c2c3[C@@H]4C(=C[C@@H]([C@](C4(O)O)(O)Oc3c(c1O)O)O)C(=O)O[C@@H]1[C@@H](CO[C@H]([C@@H]1O)O)OC2=O
NPC140008	LSRNBGXEEKNZHN-RBXMUDONSA-N	n.a.	n.a.	6432179	168.12	-1.921	3.384	2.727	2.0	0.0	26.3	0.0	2.0	InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1	LSRNBGXEEKNZHN-RBXMUDONSA-N	C[C@H]1CC[C@@H]2[C@@H](C)COC(=O)[C@H]12
NPC14001	Dehydrolupinifolinol	5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one	CHEMBL557501	16215899	420.16	-2.557	3.752	6.227	6.0	3.0	100.13	3.0	4.0	InChI=1S/C25H24O6/c1-13(2)5-10-17-23-16(11-12-25(3,4)31-23)19(27)18-20(28)21(29)22(30-24(17)18)14-6-8-15(26)9-7-14/h5-9,11-12,26-27,29H,10H2,1-4H3	GMVWMCZZGCSTMK-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2c(=O)c(c(c3ccc(cc3)O)oc12)O)O)C
NPC140010	JLEIZHHBZFYFEV-HHKUDFODSA-N	n.a.	n.a.	101156596	216.19	-5.218	3.933	5.054	0.0	0.0	0.0	1.0	2.0	InChI=1S/C48H78O20/c1-20(22-13-28(53)46(6,68-22)19-62-40-37(60)34(57)31(54)23(15-49)63-40)30-21(52)14-45(5)27-8-7-26-43(2,3)29(9-10-47(26)18-48(27,47)12-11-44(30,45)4)66-42-39(36(59)33(56)25(17-51)65-42)67-41-38(61)35(58)32(55)24(16-50)64-41/h20,22-42,49-51,53-61H,7-19H2,1-6H3/t20-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1	JLEIZHHBZFYFEV-HHKUDFODSA-N	C[C@H]([C@H]1C[C@@H]([C@](C)(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC14002	Alpha-Ionone	(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one	CHEMBL472877	5282108	192.15	-3.816	2.938	3.535	1.0	0.0	17.07	2.0	1.0	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+	UZFLPKAIBPNNCA-BQYQJAHWSA-N	CC(=O)/C=C/C1C(=CCCC1(C)C)C
NPC140021	QQWKSYBTCMDQAG-WJGWMERZSA-N	n.a.	CHEMBL2375789	73356430	548.28	-5.023	3.485	4.1	7.0	2.0	110.13	8.0	5.0	InChI=1S/C33H40O7/c1-7-18(2)30(37)39-29-20(4)32(38)24-13-19(3)27(36)23(24)14-22(17-34)15-25(32)28-31(5,6)33(28,29)40-26(35)16-21-11-9-8-10-12-21/h7-13,15,20,23-25,28-29,34,38H,14,16-17H2,1-6H3/b18-7+/t20-,23-,24-,25+,28-,29-,32+,33-/m1/s1	QQWKSYBTCMDQAG-WJGWMERZSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)[C@@]2([C@@H]3C=C(C)C(=O)[C@@H]3CC(=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)Cc1ccccc1)CO)O
NPC140023	HHDWASZUEPJCND-FMIVXFBMSA-N	n.a.	n.a.	10470425	306.14	-3.375	2.57	1.852	4.0	2.0	58.2	11.0	1.0	InChI=1S/C16H22N2O2S/c1-21-12-9-15(19)17-10-5-6-11-18-16(20)13-14-7-3-2-4-8-14/h2-4,7-9,12H,5-6,10-11,13H2,1H3,(H,17,19)(H,18,20)/b12-9+	HHDWASZUEPJCND-FMIVXFBMSA-N	CS/C=C/C(=NCCCCN=C(Cc1ccccc1)O)O
NPC140034	WXXBWKZFEQJHCJ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	364.09	-4.584	3.935	5.028	6.0	1.0	82.04	1.0	5.0	InChI=1S/C21H16O6/c1-21(2)8-7-10-13(27-21)9-14-16(18(10)24-3)19-15(20(23)25-14)11-5-4-6-12(22)17(11)26-19/h4-9,22H,1-3H3	WXXBWKZFEQJHCJ-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc3c(c2OC)c2c(c4cccc(c4o2)O)c(=O)o3)O1
NPC140037	LJQXKFYPXDAXBL-MAEOEUOPSA-N	n.a.	n.a.	5319621	441.11	-5.208	0.867	0.993	10.0	5.0	149.15	2.0	6.0	InChI=1S/C22H19NO9/c24-6-14-17(26)18(27)19(28)22(32-14)23-12-3-8-1-2-9(25)4-10(8)16-15(12)11(21(23)29)5-13-20(16)31-7-30-13/h1-5,14,17-19,22,24-28H,6-7H2/t14-,17-,18+,19-,22-/m1/s1	LJQXKFYPXDAXBL-MAEOEUOPSA-N	c1cc(cc2c1cc1c3c(cc4c(c23)OCO4)C(=O)N1[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC14004	RMCNETIHECSPMZ-ZXFHETKHSA-N	n.a.	n.a.	n.a.	133.07	0.174	-1.809	-2.021	4.0	4.0	72.72	0.0	1.0	InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5-	RMCNETIHECSPMZ-ZXFHETKHSA-N	C1[C@@H]([C@@H]([C@@H](CN1)O)O)O
NPC140045	Javanicoside D	n.a.	CHEMBL451166	11227971	740.29	-3.187	0.005	0.456	17.0	7.0	265.27	10.0	6.0	InChI=1S/C35H48O17/c1-7-14(32(3,4)46)8-19(37)52-25-27-34-12-48-35(27,31(45)47-6)28(43)24(42)26(34)33(5)10-16(20(38)13(2)15(33)9-18(34)51-29(25)44)49-30-23(41)22(40)21(39)17(11-36)50-30/h8,10,13,15,17-18,21-28,30,36,39-43,46H,7,9,11-12H2,1-6H3/b14-8+/t13-,15-,17+,18+,21+,22-,23+,24+,25+,26+,27+,28-,30+,33-,34+,35-/m0/s1	BZHBPAJGRSEIHP-VHQGUAROSA-N	OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(O)(C)C)\CC)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC140046	CHCAVZYPOPAWQX-OBLZIOOISA-N	n.a.	n.a.	n.a.	392.31	-6.883	6.042	8.618	1.0	0.0	9.23	9.0	2.0	InChI=1S/C28H40O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-28(7)18-16-26-20-24(5)19-25(6)27(26)29-28/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3/b22-13+,23-15+/t28-/m0/s1	CHCAVZYPOPAWQX-OBLZIOOISA-N	CC(=CCC/C(=C/CC/C(=C/CC[C@@]1(C)C=Cc2cc(C)cc(C)c2O1)/C)/C)C
NPC14005	N-(1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5H-Benzo[A]Heptalen-7-Yl)Acetamide	N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide	CHEMBL87	2833	399.17	-3.013	1.58	1.177	7.0	1.0	83.09	6.0	3.0	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)	IAKHMKGGTNLKSZ-UHFFFAOYSA-N	COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1C(CC2)N=C(O)C)OC
NPC140052	DIOYTQUSBRSEBD-XKSSXDPKSA-N	n.a.	n.a.	131180722	198.09	-1.598	1.11	0.753	4.0	3.0	73.83	0.0	2.0	InChI=1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3/t7-,8+,10-/m0/s1	DIOYTQUSBRSEBD-XKSSXDPKSA-N	CC1=C2CC[C@@](C)([C@@H]([C@H]2OC1=O)O)O
NPC140055	DBRXOUCRJQVYJQ-CKNDUULBSA-N	n.a.	CHEMBL517080	265237	470.27	-4.532	3.57	3.626	6.0	1.0	93.2	3.0	6.0	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1	DBRXOUCRJQVYJQ-CKNDUULBSA-N	CC1=C(CO)C(=O)O[C@H](C1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4[C@@]5([C@H](C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)O)O4
NPC14007	1-(4-Hydroxy-3Methoxyphenyl)-5-(4-Hydroxyphenyl)-Penta-(1E,4E)-1,4-Dien-3One	(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one	CHEMBL2398585	10469828	296.1	-3.581	3.359	3.125	4.0	2.0	66.76	5.0	2.0	InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+	QVRYUUYYIWAQHV-LUZURFALSA-N	COc1cc(/C=C/C(=O)/C=C/c2ccc(cc2)O)ccc1O
NPC140070	CVDFCNHHYJDZOS-SWGCUWBJSA-N	n.a.	n.a.	n.a.	1210.6	-2.632	0.753	-0.624	27.0	15.0	414.21	14.0	11.0	InChI=1S/C57H94O27/c1-21-8-11-57(74-19-21)22(2)35-31(84-57)13-28-26-7-6-25-12-30(29(62)14-56(25,5)27(26)9-10-55(28,35)4)76-52-44(71)41(68)47(34(18-61)79-52)81-54-49(83-53-43(70)40(67)37(64)32(16-59)77-53)48(38(65)33(17-60)78-54)82-50-45(72)46(24(15-58)20-73-50)80-51-42(69)39(66)36(63)23(3)75-51/h21-54,58-72H,6-20H2,1-5H3/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+,51+,52-,53+,54+,55+,56+,57-/m1/s1	CVDFCNHHYJDZOS-SWGCUWBJSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@@H]([C@@H](CO)CO3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC140076	RMZHSBMIZBMVMN-GJZGRUSLSA-N	n.a.	n.a.	n.a.	204.19	-4.454	4.115	4.904	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15-/m0/s1	RMZHSBMIZBMVMN-GJZGRUSLSA-N	CC(=C1CC[C@]2(C)CCCC(=C)[C@@H]2C1)C
NPC140081	UBOLKRSAKMGLTQ-XRJAEYSFSA-N	n.a.	n.a.	n.a.	390.06	-0.549	-1.294	-2.439	13.0	5.0	206.35	10.0	1.0	InChI=1S/C21H26O8/c1-10(2)19(24)27-15-8-11(3)14(23)6-7-21(5)18(29-21)17-16(15)13(20(25)28-17)9-26-12(4)22/h11,15,17-18H,1,6-9H2,2-5H3/t11-,15+,17+,18+,21-/m0/s1	UBOLKRSAKMGLTQ-XRJAEYSFSA-N	C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@@]2(C)[C@@H]([C@H]3C1=C(COC(=O)C)C(=O)O3)O2
NPC140096	WIZMGHKBJJVAEH-OWLYRPNTSA-N	n.a.	n.a.	101250592	302.21	-0.353	1.82	2.591	3.0	0.0	26.3	4.0	3.0	InChI=1S/C19H28NO2/c1-14-11-20(2,3)12-18-16(9-10-17(14)18)13-22-19(21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t14-,16-,17+,18-/m0/s1	WIZMGHKBJJVAEH-OWLYRPNTSA-N	C[C@H]1C[N+](C)(C)C[C@H]2[C@@H](CC[C@H]12)COC(=O)c1ccccc1
NPC140099	OWUVDWLTQIPNLN-GLIMQPGKSA-N	n.a.	n.a.	6025413	178.14	-2.866	2.007	1.45	1.0	0.0	12.53	0.0	2.0	InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2/b5-3-,6-4-	OWUVDWLTQIPNLN-GLIMQPGKSA-N	C1C/C=C\CCC2C(CC/C=C\1)O2
NPC14013	XENYXHLAFMZULS-ACHIHNKUSA-N	n.a.	n.a.	71448963	596.22	-5.078	2.835	2.847	10.0	9.0	182.74	11.0	5.0	InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m0/s1	XENYXHLAFMZULS-ACHIHNKUSA-N	c1cc(ccc1CCNC(=O)C1=Cc2cc(c(cc2[C@H](c2ccc(c(c2)O)O)[C@H]1C(=NCCc1ccc(cc1)O)O)O)O)O
NPC140154	LYGPBZVKGHHTIE-JZUNINQASA-N	n.a.	n.a.	86289611	578.16	-3.203	-0.056	0.938	14.0	9.0	239.97	5.0	5.0	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1	LYGPBZVKGHHTIE-JZUNINQASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1c1c(cc(c2c(=O)cc(c3ccc(cc3)O)oc12)O)O)O)O)O)O)O
NPC140170	IUYABVGRAQOSDI-FTNZMWSISA-N	n.a.	n.a.	53239460	692.17	-3.403	2.131	3.483	15.0	7.0	246.81	14.0	4.0	InChI=1S/C35H32O15/c1-47-34(45)35(46)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)33(50-32(44)13-7-21-4-10-24(38)27(41)16-21)29(18-35)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h2-16,28-29,33,36-41,46H,17-18H2,1H3/b11-5+,12-6+,13-7+/t28-,29-,33?,35?/m1/s1	IUYABVGRAQOSDI-FTNZMWSISA-N	COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O
NPC140175	JTLAASAWWOBQSW-LXOKDWSYSA-N	n.a.	n.a.	131676073	558.12	-4.203	2.704	3.794	11.0	6.0	183.21	2.0	7.0	InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)25-21(36)11-18-19(34)12-23-30(28(18)40-25)29(38,27(39-23)14-3-7-16(32)8-4-14)26(37)24-20(35)9-17(33)10-22(24)41-30/h1-10,12,21,25,27,31-33,35-36,38H,11H2/t21-,25+,27+,29-,30+/m0/s1	JTLAASAWWOBQSW-LXOKDWSYSA-N	c1cc(ccc1[C@@H]1[C@H](CC2=C([C@]34C(=CC2=O)O[C@H](c2ccc(cc2)O)[C@]3(C(=O)c2c(cc(cc2O4)O)O)O)O1)O)O
NPC140182	JSOPGXFFNOKRAX-BWAFDSPASA-N	n.a.	n.a.	10531154	410.19	-2.737	1.404	0.787	8.0	4.0	125.68	3.0	4.0	InChI=1S/C27H24O14/c28-15-4-1-11(7-17(15)30)8-19(25(35)36)41-20(32)6-3-12-9-14(24(33)34)21(13-2-5-16(29)18(31)10-13)23(27(39)40)22(12)26(37)38/h1-7,9-10,14,19,21-23,28-31H,8H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b6-3+/t14-,19-,21+,22+,23-/m1/s1	JSOPGXFFNOKRAX-BWAFDSPASA-N	c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/C1=C[C@H]([C@H](c2ccc(c(c2)O)O)[C@H]([C@H]1C(=O)O)C(=O)O)C(=O)O)O)O
NPC140186	FOYAPBHGYYSSGD-CIJNQFIUSA-N	n.a.	n.a.	n.a.	428.33	-5.427	4.643	5.213	3.0	2.0	57.53	4.0	4.0	InChI=1S/C69H52O43/c1-15(70)104-59-57-35(14-103-63(96)21-9-29(76)46(85)51(90)39(21)40-23(66(99)109-57)11-31(78)47(86)52(40)91)107-69(60(59)111-64(97)20-8-28(75)44(83)49(88)36(20)18-2-3-25(72)43(82)41(18)80)112-67(100)24-12-32(79)48(87)53(92)55(24)105-33-5-16(4-27(74)42(33)81)61(94)110-58-54(93)56-34(106-68(58)101)13-102-62(95)19-6-17(71)7-26(73)37(19)38-22(65(98)108-56)10-30(77)45(84)50(38)89/h2-12,34-35,54,56-60,68-69,71-93,101H,13-14H2,1H3/t34-,35-,54-,56-,57-,58+,59-,60+,68+,69-/m0/s1	FOYAPBHGYYSSGD-CIJNQFIUSA-N	CC(=O)O[C@H]1[C@@H]2[C@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1c1ccc(c(c1O)O)O)O)O)O)OC(=O)c1cc(c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@@H]1[C@H]([C@@H]2[C@H](COC(=O)c3cc(cc(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O[C@H]1O)O)O)O)O
NPC140191	OHEYCHKLBCPRLZ-VBQORRLJSA-N	n.a.	n.a.	11382279	342.1	-1.561	-0.62	-0.562	9.0	6.0	156.91	5.0	2.0	InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15+/m1/s1	OHEYCHKLBCPRLZ-VBQORRLJSA-N	c1cc(c(cc1/C=C/C(=O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC140193	OGKRHYLZKFTGGO-RHFDSUMBSA-N	n.a.	n.a.	71587192	764.4	-2.943	1.508	3.014	14.0	6.0	226.58	10.0	6.0	InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1	OGKRHYLZKFTGGO-RHFDSUMBSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O
NPC140201	XSSDYIMYZONMBL-BZNQNGANSA-N	n.a.	n.a.	440186	300.08	-1.428	-0.388	-0.327	8.0	5.0	136.68	4.0	2.0	InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1	XSSDYIMYZONMBL-BZNQNGANSA-N	c1cc(ccc1C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC14022	(-)-(7R,8'r,8R)-Acuminatolide	(3R,3aR,6aR)-3-(1,3-benzodioxol-5-yl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one	CHEMBL387124	16038940	248.07	-3.169	1.276	1.076	5.0	0.0	53.99	1.0	4.0	InChI=1S/C13H12O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12H,4-6H2/t8-,9-,12-/m0/s1	MUJSDHOMVUBTSP-AUTRQRHGSA-N	O=C1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2
NPC140229	Dibutyl Oxalate	dibutyl oxalate	CHEMBL3185643	16306	202.12	-2.732	2.027	3.073	4.0	0.0	52.6	9.0	0.0	InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3	JKRZOJADNVOXPM-UHFFFAOYSA-N	CCCCOC(=O)C(=O)OCCCC
NPC140230	JWCDJOWFOVBBCP-UHFFFAOYSA-N	n.a.	n.a.	12304285	336.1	-6.091	3.892	5.213	5.0	1.0	72.81	0.0	5.0	InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3	JWCDJOWFOVBBCP-UHFFFAOYSA-N	CC1(C)CCc2cc3c(cc2O1)oc(=O)c1c2ccc(cc2oc31)O
NPC140231	KUPOHNLIXOKKCF-JZZBYWGLSA-N	n.a.	n.a.	n.a.	347.28	-3.869	4.679	5.098	3.0	2.0	43.7	11.0	1.0	InChI=1S/C22H37NO2/c1-6-17(2)15-18(3)9-7-8-10-22(25)21(23(4)5)16-19-11-13-20(24)14-12-19/h7,9,11-14,17-18,21-22,24-25H,6,8,10,15-16H2,1-5H3/t17-,18+,21+,22-/m1/s1	KUPOHNLIXOKKCF-JZZBYWGLSA-N	CC[C@@H](C)C[C@@H](C)C=CCC[C@H]([C@H](Cc1ccc(cc1)O)N(C)C)O
NPC140233	QYPBSHVQNJCZQA-SJCKPFSWSA-N	n.a.	CHEMBL1689082	51040057	288.25	-5.765	4.666	6.118	1.0	0.0	12.53	1.0	3.0	InChI=1S/C20H32O/c1-14(2)16-9-12-19(4)11-8-15(3)6-7-18-20(5,21-18)13-10-17(16)19/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,18+,19+,20+/m1/s1	QYPBSHVQNJCZQA-SJCKPFSWSA-N	C/C/1=C\C[C@@]2(C)CC[C@@H]([C@@H]2CC[C@]2([C@H](CC1)O2)C)C(=C)C
NPC140242	VPRDWKJWOJFIQB-IRSUTTNJSA-N	n.a.	CHEMBL3233981	90670220	364.19	-2.707	-0.489	0.432	6.0	3.0	111.9	1.0	4.0	InChI=1S/C20H28O6/c1-9-15-10(22)6-12-18(2)5-4-13(23)19(3,8-21)11(18)7-14(24)20(12,16(9)25)17(15)26/h11-15,17,21,23-24,26H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+,17+,18+,19+,20-/m0/s1	VPRDWKJWOJFIQB-IRSUTTNJSA-N	C=C1[C@@H]2C(=O)C[C@H]3[C@]4(C)CC[C@@H]([C@](C)(CO)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O)O
NPC140251	Aspochalasin D	n.a.	CHEMBL479328	44575564	401.26	-4.349	4.222	4.071	5.0	1.0	80.31	2.0	3.0	InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1	GCIKKGSNXSCKCP-QYNSZGEFSA-N	CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@@H](/C=C/C2=O)O)O)C)O)C
NPC140255	FUSZINQYRKOTIV-CQBIVLAESA-N	n.a.	n.a.	72714835	520.34	-3.364	1.761	2.869	7.0	6.0	138.45	2.0	5.0	InChI=1S/C30H48O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(19(30)21(25)33)7-8-18-28(27,5)10-9-17-26(3,15-31)22(34)20(32)23(35)29(17,18)6/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37)/t17-,18-,19+,20-,21+,22-,23+,26-,27+,28+,29-,30-/m0/s1	FUSZINQYRKOTIV-CQBIVLAESA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@H]([C@@H]([C@H]([C@]43C)O)O)O)[C@@H]2[C@H]1O)C(=O)O
NPC140261	XLSRVRBFPQIONB-JGYGTRFNSA-N	n.a.	n.a.	n.a.	406.25	-4.732	3.18	3.996	3.0	0.0	51.21	0.0	5.0	InChI=1S/C27H34O3/c1-16-12-23-24(2,15-21(16)30)8-10-26(4)22-7-6-17-13-19(28)20(29)14-18(17)25(22,3)9-11-27(23,26)5/h6-7,13-14,16,23,28H,8-12,15H2,1-5H3/t16-,23-,24+,25+,26-,27+/m1/s1	XLSRVRBFPQIONB-JGYGTRFNSA-N	C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=C5C=C(C(=O)C=C5[C@]4(C)CC[C@@]23C)O)CC1=O
NPC140277	Ajugapantin A	[(1R,4R,4aR,5S,7R,8S,8aR)-1,5-diacetyloxy-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate	CHEMBL522544	12136681	550.24	-3.866	2.062	2.6	11.0	1.0	151.1	12.0	4.0	InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3/t15-,21-,22+,23+,25-,26+,27+,28-/m1/s1	KBIJVGBQDPMKKO-BAOLRMIKSA-N	CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1[C@@H](CC[C@@]12CO1)OC(=O)C)(C)C[C@@H](C1=CC(=O)OC1)OC(=O)C)C
NPC140280	PQAJZYILANCGCZ-PDTNFJSOSA-N	n.a.	n.a.	n.a.	464.28	-3.859	2.14	1.495	7.0	4.0	116.45	3.0	5.0	InChI=1S/C12H18O5/c1-9(6-8-16-10(2)13)11(14)5-7-12(3,4)17-15/h5-7,15H,8H2,1-4H3/b7-5+,9-6+	PQAJZYILANCGCZ-PDTNFJSOSA-N	C/C(=C\COC(=O)C)/C(=O)/C=C/C(C)(C)OO
NPC140291	NMDFCFOQBAHNPV-OVUIGTKTSA-N	n.a.	n.a.	n.a.	810.44	-3.789	1.925	2.171	15.0	8.0	242.13	9.0	7.0	InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,37+,38+,39+,40-,41+,42+/m1/s1	NMDFCFOQBAHNPV-OVUIGTKTSA-N	C[C@@]1(CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@]34C)O[C@@H]3[C@H]([C@@H]([C@H](CO3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O)O)[C@H]2C1)C(=O)O)C(=O)OC
NPC140296	4,6,8-Trimethoxyfuro[2,3-B]Quinoline	4,6,8-trimethoxyfuro[2,3-b]quinoline	CHEMBL1966898	68222	259.08	-3.901	3.098	2.957	5.0	0.0	53.72	3.0	3.0	InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3	SHAVHFJCSQWTFF-UHFFFAOYSA-N	COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1
NPC14030	Corilagin	n.a.	CHEMBL449392	73568	634.08	-2.809	0.262	0.911	18.0	11.0	310.66	3.0	5.0	InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1	TUSDEZXZIZRFGC-XIGLUPEJSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O1)O)O
NPC140300	(2S,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(Dimethylamino)Ethyl]-3-Methoxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15-Decahydro-1H-Cyclopenta[A]Phenanthren-2-Ol	(2S,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-ol	CHEMBL136686	11314804	373.3	-3.597	3.661	4.38	3.0	1.0	32.7	3.0	4.0	InChI=1S/C24H39NO2/c1-15(25(4)5)18-9-10-19-17-8-7-16-13-22(27-6)21(26)14-24(16,3)20(17)11-12-23(18,19)2/h7,9,15,17,19-22,26H,8,10-14H2,1-6H3/t15-,17-,19-,20-,21-,22+,23+,24-/m0/s1	NGSWUPZJKYFTDE-FADSCHIBSA-N	C[C@@H](C1=CC[C@H]2[C@@H]3CC=C4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)OC)N(C)C
NPC140302	CUKOYCMHZJODGT-PAFGHYSMSA-N	n.a.	n.a.	16218784	141.12	-0.206	-0.132	0.082	2.0	1.0	23.47	0.0	2.0	InChI=1S/C8H15NO.H2O/c1-9-6-2-3-7(9)5-8(10)4-6;/h6-8,10H,2-5H2,1H3;1H2/t6-,7+,8?;	CUKOYCMHZJODGT-PAFGHYSMSA-N	CN1[C@H]2CC[C@@H]1CC(C2)O.O
NPC140307	CNGZGNQHLNJGAE-XJQFFMLNSA-N	n.a.	n.a.	n.a.	968.65	-1.506	4.072	5.784	7.0	1.0	102.43	28.0	3.0	InChI=1S/C64H88O7/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42-59(67)70-56-46-61(9,10)64(63(12,48-56)71-64)49-57(66)53(5)41-35-40-51(3)37-33-32-36-50(2)38-34-39-52(4)43-44-58-60(7,8)45-55(69-54(6)65)47-62(58,11)68/h14-15,17-18,20-21,23-24,26-27,29-30,32-41,43,55-56,68H,13,16,19,22,25,28,31,42,45-49H2,1-12H3/b15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32+,38-34+,40-35+,50-36+,51-37+,52-39+,53-41+/t44-,55-,56-,62+,63+,64-/m0/s1	CNGZGNQHLNJGAE-XJQFFMLNSA-N	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1CC(C)(C)[C@@]2(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C3C(C)(C)C[C@@H](C[C@@]3(C)O)OC(=O)C)/C)/C)[C@@](C)(C1)O2
NPC140310	MYXNWGACZJSMBT-AKCZXNEISA-N	n.a.	n.a.	44257794	432.11	-3.795	0.179	0.942	10.0	7.0	181.05	3.0	4.0	InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14?,17-,19+,20?,21+/m1/s1	MYXNWGACZJSMBT-AKCZXNEISA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(c2O)[C@H]2C([C@H]([C@@H](C(CO)O2)O)O)O)O)o1)O
NPC140311	Lappaconitine	n.a.	CHEMBL2112849	16464737	584.31	-3.532	1.975	1.891	10.0	3.0	126.79	9.0	7.0	InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23?,24?,25+,26?,27+,29-,30+,31+,32+/m1/s1	NWBWCXBPKTTZNQ-GZGPSRNVSA-N	CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](CC23)[C@@]1(O)C[C@@H]([C@H]2CC4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C
NPC140316	XJQNLYIIAXPVHU-UHFFFAOYSA-N	n.a.	n.a.	44259050	352.09	-3.409	2.732	4.454	6.0	3.0	100.13	1.0	4.0	InChI=1S/C20H16O6/c1-20(2)8-7-12-13(26-20)9-14-15(16(12)22)17(23)18(24)19(25-14)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3	XJQNLYIIAXPVHU-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc3c(c2O)c(=O)c(c(c2ccc(cc2)O)o3)O)O1
NPC140317	NKMRIFKDNNKEFL-JAUPQWLUSA-N	n.a.	n.a.	n.a.	354.11	-4.618	3.104	2.914	6.0	1.0	66.38	3.0	5.0	InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14,20-21H,5,9-11H2/b15-6-/t14-,20-/m0/s1	NKMRIFKDNNKEFL-JAUPQWLUSA-N	c1cc2c(cc1C[C@H]1CO[C@@H](/C/1=C\c1ccc3c(c1)OCO3)O)OCO2
NPC140319	TXLALJSADHIRMA-XOBRGWDASA-N	n.a.	n.a.	11617367	356.13	-5.545	3.272	3.835	6.0	0.0	63.22	6.0	4.0	InChI=1S/C20H20O6/c1-3-5-13-7-17-18(23-11-22-17)9-16(13)26-20-10-14(6-4-2)15(21)8-19(20)24-12-25-20/h3-4,7-9,14H,1-2,5-6,10-12H2/t14-,20-/m0/s1	TXLALJSADHIRMA-XOBRGWDASA-N	C=CCc1cc2c(cc1O[C@@]13C[C@H](CC=C)C(=O)C=C1OCO3)OCO2
NPC140328	OFNWUWHDGCNABD-JASYKLOUSA-N	n.a.	n.a.	n.a.	562.19	-1.783	-0.86	-0.796	15.0	7.0	223.29	12.0	3.0	InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h11,16-19,23H,5-10,12-13H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1	OFNWUWHDGCNABD-JASYKLOUSA-N	CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@@H]3OC(=O)C
NPC140329	RJWJHRPNHPHBRN-KYSRZIQHSA-N	n.a.	n.a.	n.a.	346.13	-0.699	-0.621	-1.412	9.0	6.0	149.07	4.0	3.0	InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8-,9-,10+,11-,12+,13-,14+,15+/m1/s1	RJWJHRPNHPHBRN-KYSRZIQHSA-N	C1=CO[C@H]([C@H]2C(=C[C@H]([C@@H]12)O)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC140332	AOCODXCKRGUPKF-WFBJEOEDSA-N	n.a.	n.a.	n.a.	378.17	-2.195	0.89	1.26	7.0	5.0	119.61	8.0	1.0	InChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(22)12-13-26-20-19(25)18(24)17(23)16(14-21)27-20/h8-9,15-25H,10-14H2,1H3/b9-8+/t15-,16+,17+,18-,19+,20+/m0/s1	AOCODXCKRGUPKF-WFBJEOEDSA-N	CC#CC#CC#C/C=C/CC[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC140336	VDAJARRRXROUOD-QJQSJIDVSA-N	n.a.	n.a.	n.a.	454.2	-4.814	4.119	4.797	5.0	2.0	77.71	2.0	6.0	InChI=1S/C26H31ClN2O3/c1-8-23(6)16(27)12-15-21(2,3)13-10-9-11-14-17(13)24(30)20(29-14)22(4,5)18-19(32-18)25(23,28-7)26(15,24)31/h8-11,15-16,18-19,30-31H,1,7,12H2,2-6H3/t15-,16-,18-,19+,23+,24-,25+,26-/m1/s1	VDAJARRRXROUOD-QJQSJIDVSA-N	C=C[C@@]1(C)[C@@H](C[C@@H]2C(C)(C)c3cccc4c3[C@]3(C(=N4)C(C)(C)[C@H]4[C@@H]([C@]1([C@@]23O)N=C)O4)O)Cl
NPC140338	HKNBJSRIYRDSLB-PJRUTDBJSA-N	n.a.	n.a.	n.a.	756.21	-4.039	-0.252	-0.15	20.0	12.0	328.35	8.0	6.0	InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1	HKNBJSRIYRDSLB-PJRUTDBJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC140341	OZEIRJMOKXRLCR-AXDKOMKPSA-N	n.a.	n.a.	21676366	422.12	-3.544	0.131	0.51	10.0	7.0	169.3	4.0	4.0	InChI=1S/C20H22O10/c21-7-20(27)8-28-19(18(20)26)29-10-4-13(23)11-6-15(25)17(30-16(11)5-10)9-1-2-12(22)14(24)3-9/h1-5,15,17-19,21-27H,6-8H2/t15-,17+,18-,19-,20+/m0/s1	OZEIRJMOKXRLCR-AXDKOMKPSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(cc2O1)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O)O)O
NPC140353	VEGWTRMHBZNJFY-GFCCVEGCSA-N	n.a.	n.a.	191751	296.27	-4.326	4.519	6.656	2.0	0.0	26.3	16.0	0.0	InChI=1S/C18H17NO3/c1-20-13-4-2-3-10-7-12-15-11(5-6-19-12)8-14-18(22-9-21-14)17(15)16(10)13/h2-4,8,12,19H,5-7,9H2,1H3/t12-/m1/s1	VEGWTRMHBZNJFY-GFCCVEGCSA-N	COc1cccc2C[C@@H]3c4c(CCN3)cc3c(c4-c12)OCO3
NPC140366	SKLFBVDVHXYCOT-LSRCEVBISA-N	n.a.	n.a.	n.a.	256.09	-1.562	1.081	0.803	6.0	0.0	78.9	5.0	1.0	InChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3/b7-4-/t8-,9-/m0/s1	SKLFBVDVHXYCOT-LSRCEVBISA-N	C/C=C\1/[C@H](CC(=O)OC)[C@H](COC1=O)C(=O)OC
NPC140367	DOCMSFVZGDFQKA-AWEZNQCLSA-N	n.a.	n.a.	n.a.	319.11	-2.994	1.044	0.661	7.0	0.0	83.83	6.0	2.0	InChI=1S/C16H17NO6/c1-17-10-8-6-5-7-9(10)13(18)11(15(19)22-3)12(17)14(21-2)16(20)23-4/h5-8,14H,1-4H3/t14-/m0/s1	DOCMSFVZGDFQKA-AWEZNQCLSA-N	Cn1c2ccccc2c(=O)c(c1[C@@H](C(=O)OC)OC)C(=O)OC
NPC140389	Butane-2,3-Diol	butane-2,3-diol	CHEMBL2312529	262	90.07	0.782	-0.705	-0.58	2.0	2.0	40.46	1.0	0.0	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3	OWBTYPJTUOEWEK-UHFFFAOYSA-N	CC(C(O)C)O
NPC140392	UYLHQHLKCSJVJP-MBVMZUPLSA-N	n.a.	n.a.	n.a.	636.14	-0.227	-1.146	-2.286	18.0	7.0	293.08	11.0	4.0	InChI=1S/C27H28N2O16/c30-9-18-23(45-20(34)8-19(32)33)21(35)22(36)27(44-18)43-17-6-11-5-15(26(41)42)29(14(11)7-16(17)31)2-1-10-3-12(24(37)38)28-13(4-10)25(39)40/h1-3,6-7,13,15,18,21-23,27,30,35-36H,4-5,8-9H2,(H5,31,32,33,37,38,39,40,41,42)/t13-,15+,18-,21-,22-,23-,27-/m1/s1	UYLHQHLKCSJVJP-MBVMZUPLSA-N	C(=C1C=C(C(=O)O)N[C@H](C1)C(=O)O)C=[N+]1c2cc(c(cc2C[C@H]1C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)CC(=O)O)O)O)[O-]
NPC140419	JGGLJFYZCICQJN-CYJBNBHLSA-N	n.a.	n.a.	n.a.	386.29	-3.708	3.455	3.669	4.0	2.0	58.2	5.0	4.0	InChI=1S/C24H38N2O2/c1-15(25-14-27)20-7-8-21-19-6-5-17-13-18(26-16(2)28)9-11-23(17,3)22(19)10-12-24(20,21)4/h5,14-15,18-22H,6-13H2,1-4H3,(H,25,27)(H,26,28)/t15-,18-,19-,20+,21-,22-,23-,24+/m0/s1	JGGLJFYZCICQJN-CYJBNBHLSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N=C(C)O)N=CO
NPC14042	HCXVJBMSMIARIN-OSFBXNEZSA-N	n.a.	n.a.	124762119	486.13	-3.998	2.423	6.855	8.0	5.0	152.36	5.0	5.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m0/s1	HCXVJBMSMIARIN-OSFBXNEZSA-N	CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O)C(C)C
NPC140420	CKTSBUTUHBMZGZ-ATRFCDNQSA-N	n.a.	n.a.	451823	227.09	-0.462	-1.74	-2.319	7.0	4.0	111.33	2.0	2.0	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,8-/m1/s1	CKTSBUTUHBMZGZ-ATRFCDNQSA-N	c1cn([C@H]2C[C@H]([C@@H](CO)O2)O)c(nc1=N)O
NPC140438	MGYMHQJELJYRQS-ZJUUUORDSA-N	n.a.	n.a.	6430795	168.12	-3.001	1.961	2.719	2.0	0.0	18.46	1.0	3.0	InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m1/s1	MGYMHQJELJYRQS-ZJUUUORDSA-N	CC(C)[C@]12C=C[C@](C)(CC1)OO2
NPC140441	LKDAHGOPAGKHQL-ZUVPAWKSSA-N	n.a.	n.a.	101201459	1224.65	-2.636	2.354	1.964	26.0	16.0	415.98	18.0	9.0	InChI=1S/C59H100O26/c1-25(2)10-9-16-59(8,85-53-48(75)43(70)40(67)32(82-53)24-78-51-46(73)42(69)39(66)31(81-51)23-77-50-45(72)36(63)28(62)22-76-50)27-13-18-57(6)26(27)11-12-34-56(5)17-15-35(55(3,4)33(56)14-19-58(34,57)7)83-54-49(44(71)38(65)30(21-61)80-54)84-52-47(74)41(68)37(64)29(20-60)79-52/h10,26-54,60-75H,9,11-24H2,1-8H3/t26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51-,52+,53+,54+,56+,57-,58-,59+/m1/s1	LKDAHGOPAGKHQL-ZUVPAWKSSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O2)O)O)O)O1)O)O)O)C
NPC140446	20(R)-25-Hydroxyginsenoside Rh1	(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL3594357	21599927	656.45	-3.388	3.449	2.928	10.0	8.0	180.3	8.0	5.0	InChI=1S/C36H64O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h19-30,37-44H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,33+,34+,35+,36+/m0/s1	LTEPQNJXCFBNEO-BIYWFNTMSA-N	CC(C)(CCC[C@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC140447	XLHUHYFKFFGUFE-OQTQPSEISA-N	n.a.	n.a.	n.a.	352.18	-2.677	2.163	1.839	5.0	1.0	62.13	3.0	5.0	InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-/m0/s1	XLHUHYFKFFGUFE-OQTQPSEISA-N	C/C=C\1/CN2CC[C@@]34c5ccccc5N=C3[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC
NPC140454	ONQVTPMFYSRRLL-HUJUZFAXSA-O	n.a.	n.a.	90470732	609.18	-2.972	0.345	0.656	15.0	9.0	239.52	7.0	5.0	InChI=1S/C28H33O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-37H,9H2,1-2H3/q+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1	ONQVTPMFYSRRLL-HUJUZFAXSA-O	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4c(cc(cc4[o+]c3c3ccc(c(c3)OC)O)O)O)O2)O)O)O)O1)O)O)O
NPC140455	JIKPWWMXOYITHF-HZOWPXDZSA-N	n.a.	n.a.	44556043	265.2	-4.303	3.688	3.626	3.0	1.0	46.17	11.0	0.0	InChI=1S/C16H27NO2/c1-4-5-6-7-10-15(18)11-8-9-12-16(19)17-13-14(2)3/h8-9,11-12,14H,4-7,10,13H2,1-3H3,(H,17,19)/b11-8+,12-9+	JIKPWWMXOYITHF-HZOWPXDZSA-N	CCCCCCC(=O)/C=C/C=C/C(=NCC(C)C)O
NPC140498	SGEAESJBAYKDCK-RRSVAXDHSA-N	n.a.	n.a.	n.a.	658.26	-2.613	1.297	0.848	13.0	5.0	198.51	11.0	5.0	InChI=1S/C34H42O13/c1-14(2)27(37)33(42)44-22-10-15(3)20-12-21(16(4)25(20)31-26(22)17(5)32(41)47-31)45-34-30(40)29(39)28(38)23(46-34)13-43-24(36)11-18-6-8-19(35)9-7-18/h6-9,14,20-23,25-31,34-35,37-40H,3-5,10-13H2,1-2H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30+,31+,34+/m0/s1	SGEAESJBAYKDCK-RRSVAXDHSA-N	CC(C)[C@H](C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)Cc2ccc(cc2)O)O1)O)O)O)O
NPC140501	Plaunotol	(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol	CHEMBL285815	5282197	306.26	-4.304	3.892	4.183	2.0	2.0	40.46	11.0	0.0	InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-	SUWYPNNPLSRNPS-UNTSEYQFSA-N	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C
NPC140502	Grayanoside A	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	n.a.	11733480	476.17	-2.851	2.048	1.952	10.0	5.0	155.14	10.0	3.0	InChI=1S/C24H28O10/c1-31-18-12-15(4-8-17(18)26)5-9-20(27)33-13-19-21(28)22(29)23(30)24(34-19)32-11-10-14-2-6-16(25)7-3-14/h2-9,12,19,21-26,28-30H,10-11,13H2,1H3/b9-5+/t19-,21-,22+,23-,24-/m1/s1	UPASGSSMBIZMDX-WNENLGFLSA-N	COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O
NPC140505	XELCDMYKAGKICS-FPLPWBNLSA-N	n.a.	n.a.	101393633	348.23	-3.883	3.893	4.969	4.0	3.0	69.92	12.0	1.0	InChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(21(17)24)25-4-2/h7-8,16,23H,3-6,9-15H2,1-2H3/p-1/b8-7-	XELCDMYKAGKICS-FPLPWBNLSA-N	CCCC/C=C\CCCCCCCC1=C(C(=O)C=C(C1=O)OCC)[O-]
NPC140509	FEBHUAJIEVOXIJ-UHFFFAOYSA-N	n.a.	n.a.	282803	218.2	-6.772	4.541	5.964	0.0	0.0	0.0	0.0	4.0	InChI=1S/C16H26/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h11-16H,1-10H2	FEBHUAJIEVOXIJ-UHFFFAOYSA-N	C1CCC2C(C1)C1CCCC3CCCC2C13
NPC140514	OHLQBKZXSJYBMK-IAGOWNOFSA-N	n.a.	n.a.	14630627	284.24	-4.089	2.049	3.6	3.0	3.0	60.69	14.0	0.0	InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h1,16-20H,3-15H2/t16-,17-/m1/s1	OHLQBKZXSJYBMK-IAGOWNOFSA-N	C#CCCCCCCCCCCC[C@H](C[C@H](CO)O)O
NPC140543	Scandenolide	n.a.	CHEMBL424997	44398226	334.11	-3.231	1.662	1.716	7.0	1.0	98.5	2.0	4.0	InChI=1S/C17H18O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,10-14H,1,5-6H2,2-3H3/t10-,11-,12+,13-,14+,17+/m1/s1	SLIMCFUYVZKJTC-WFTXNEMLSA-N	C=C1[C@H]2[C@H]3C=C([C@@H](C[C@@H]4[C@](C)(C[C@@H]2OC1=O)O4)OC(=O)C)C(=O)O3
NPC140548	JCTCOEJDOHBILP-RCCLMXHUSA-N	n.a.	n.a.	n.a.	858.25	-4.501	2.417	5.23	15.0	12.0	270.45	6.0	10.0	InChI=1S/C48H42O15/c49-18-33-42(57)44(59)45(60)48(62-33)63-47-31(56)17-29-39-34(19-1-7-22(50)8-2-19)36-27(13-25(53)15-30(36)55)41-37-28(38(39)35(40(29)43(47)58)20-3-9-23(51)10-4-20)14-26(54)16-32(37)61-46(41)21-5-11-24(52)12-6-21/h1-17,33-35,38-39,41-42,44-46,48-60H,18H2/t33-,34-,35+,38+,39-,41+,42-,44+,45-,46-,48+/m0/s1	JCTCOEJDOHBILP-RCCLMXHUSA-N	c1cc(ccc1[C@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc(cc3O[C@H]2c2ccc(cc2)O)O)[C@@H]2[C@@H](c3ccc(cc3)O)c3c(cc(c(c3O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O)[C@@H]12)O
NPC140555	RLBPQSFUMJXQQH-XEQAPHBESA-N	n.a.	n.a.	21589101	616.3	-0.515	2.953	2.159	8.0	0.0	71.06	0.0	13.0	InChI=1S/C38H40N4O4/c43-41-13-11-37-25-5-1-3-7-27(25)39-33(37)31-23(17-29(37)41)21(19-41)10-16-46-36(31)40-28-8-4-2-6-26(28)38-12-14-42(44)20-22-9-15-45-35(39)32(34(38)40)24(22)18-30(38)42/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,41+,42+/m0/s1	RLBPQSFUMJXQQH-XEQAPHBESA-N	c1ccc2c(c1)[C@]13CC[N@@]4(=O)CC5=CCO[C@@H]6[C@H]([C@H]5C[C@@H]14)[C@@H]3N2[C@H]1[C@@H]2[C@H]3C[C@H]4[C@@]5(CC[N@@]4(=O)CC3=CCO1)c1ccccc1N6[C@@H]25
NPC140567	QOFSCUKKFCFXNG-XQYIGHIWSA-N	n.a.	n.a.	n.a.	380.18	-2.66	1.165	1.237	7.0	4.0	116.45	5.0	3.0	InChI=1S/C23H27ClO8/c1-10-7-17(30-22(28)23(6,9-24)32-14(5)26)19-12(3)21(27)31-20(19)18-11(2)16(8-15(10)18)29-13(4)25/h15-20H,1-3,7-9H2,4-6H3/t15-,16-,17-,18-,19+,20+,23+/m0/s1	QOFSCUKKFCFXNG-XQYIGHIWSA-N	C=C1C[C@@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](C[C@@H]12)OC(=O)C)OC(=O)[C@@](C)(CCl)OC(=O)C
NPC140575	QNOHFLAXFNWEEI-NDKLWXMCSA-N	n.a.	n.a.	11968736	392.24	-2.104	-0.085	0.038	8.0	6.0	139.84	7.0	2.0	InChI=1S/C19H36O8/c1-10(4-13-11(7-20)5-12(22)6-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10?,11?,12?,13?,14-,15-,16+,17-,18+/m1/s1	QNOHFLAXFNWEEI-NDKLWXMCSA-N	CC(CC1C(CC(CC1(C)C)O)CO)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC140577	Ethylmorphine	(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol	CHEMBL1712170	5359271	313.17	-2.531	1.564	2.338	4.0	1.0	41.93	2.0	5.0	InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1	OGDVEMNWJVYAJL-LEPYJNQMSA-N	CCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C
NPC140583	OGZZCBZNOLKSNJ-OYUIFPPRSA-N	n.a.	n.a.	n.a.	335.17	-2.577	1.546	2.077	6.0	1.0	76.07	0.0	3.0	InChI=1S/C24H38O5/c1-15-8-10-24(7)11-9-20(23(5,6)27)22(24)21(29-18(4)26)14-16(2)13-19(12-15)28-17(3)25/h8,10,13,15,19-22,27H,9,11-12,14H2,1-7H3/b10-8+,16-13+/t15-,19+,20-,21+,22-,24+/m1/s1	OGZZCBZNOLKSNJ-OYUIFPPRSA-N	C[C@@H]1/C=C/[C@@]2(C)CC[C@H]([C@@H]2[C@H](C/C(=C/[C@H](C1)OC(=O)C)/C)OC(=O)C)C(C)(C)O
NPC140586	NHJXJXYQGOAJQE-OMNZJWBCSA-N	n.a.	n.a.	n.a.	578.14	-4.205	2.064	2.087	12.0	10.0	220.76	3.0	6.0	InChI=1S/C30H26O12/c31-13-3-12(4-14(32)6-13)29-27(40)26(24-20(37)7-15(33)8-23(24)41-29)25-21(38)10-18(35)16-9-22(39)28(42-30(16)25)11-1-2-17(34)19(36)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m1/s1	NHJXJXYQGOAJQE-OMNZJWBCSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(c([C@@H]3c4c(cc(cc4O[C@@H](c4cc(cc(c4)O)O)[C@H]3O)O)O)c2O1)O)O)O)O)O
NPC140592	DSIMBHGLGKGFRL-GUVCCSFUSA-N	n.a.	n.a.	44474895	1030.53	-3.256	2.124	2.191	21.0	11.0	314.83	10.0	10.0	InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1	DSIMBHGLGKGFRL-GUVCCSFUSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1
NPC14060	JYFSBQFJQQHJMM-UHFFFAOYSA-N	n.a.	n.a.	11057496	360.08	-3.658	2.474	2.967	8.0	3.0	118.59	4.0	3.0	InChI=1S/C18H16O8/c1-23-11-7-10-13(14(21)16(11)24-2)15(22)18(25-3)17(26-10)12-8(19)5-4-6-9(12)20/h4-7,19-21H,1-3H3	JYFSBQFJQQHJMM-UHFFFAOYSA-N	COc1cc2c(c(c1OC)O)c(=O)c(c(c1c(cccc1O)O)o2)OC
NPC140604	KMEKMXBMYZGGDT-HNNXBMFYSA-N	n.a.	n.a.	5312819	272.24	-3.753	2.632	4.89	3.0	2.0	57.53	14.0	0.0	InChI=1S/C16H32O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1	KMEKMXBMYZGGDT-HNNXBMFYSA-N	CCCCCCCC[C@@H](CCCCCCC(=O)O)O
NPC140616	DIFWJJFSELKWGA-UHFFFAOYSA-N	n.a.	n.a.	612828	424.37	-6.744	5.776	7.358	1.0	0.0	17.07	0.0	5.0	InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3	DIFWJJFSELKWGA-UHFFFAOYSA-N	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C
NPC140619	P-Sulfoxycinnamic Acid	(E)-3-(4-sulfooxyphenyl)prop-2-enoic acid	CHEMBL575429	6070438	244.0	-1.8	-0.192	-0.33	6.0	2.0	100.9	4.0	1.0	InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+	OYDCCWNLILCHDJ-ZZXKWVIFSA-N	c1cc(ccc1/C=C/C(=O)O)OS(=O)(=O)O
NPC14062	FBZQUXDSJCSNQP-BOBPPRSMSA-N	n.a.	n.a.	57412092	480.33	-3.66	4.403	6.576	4.0	3.0	44.78	7.0	6.0	InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3/t25-,28+,31+/m0/s1	FBZQUXDSJCSNQP-BOBPPRSMSA-N	CC1=C[C@H]2[C@H]([C@H](c3c(CCNC)c4ccccc4[nH]3)n3c4ccccc4c(CCNC)c23)C(C)(C)C1
NPC140621	AIDLGOARWPUFNT-LIGLGGLYSA-N	n.a.	n.a.	11566668	360.16	-2.926	1.288	3.164	6.0	2.0	96.97	2.0	3.0	InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)20(24)18(22)11(5)17(26-20)16(13)21/h8,13-16,21,24H,1,3,6-7H2,2,4-5H3/t13-,14+,15+,16-,20-/m0/s1	AIDLGOARWPUFNT-LIGLGGLYSA-N	C=C(C)[C@@H]1CCC2=C[C@H]([C@@H](C(=C)C)[C@]3(C(=O)C(=C([C@H]1O)O3)C)O)OC2=O
NPC14063	FYPYWIYWMVCNCS-UHFFFAOYSA-N	n.a.	n.a.	6483649	272.1	-3.436	3.161	3.051	4.0	2.0	66.76	5.0	2.0	InChI=1S/C16H16O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-6,9-10,17,19H,7-8H2,1H3	FYPYWIYWMVCNCS-UHFFFAOYSA-N	COc1cc(cc(c1C(=O)CCc1ccccc1)O)O
NPC140641	ORLHWDAVUBPRKN-ZETCQYMHSA-N	n.a.	n.a.	5323561	250.08	-2.162	1.642	1.7	5.0	2.0	79.9	3.0	2.0	InChI=1S/C13H14O5/c1-7(14)3-10-5-8-4-9(17-2)6-11(15)12(8)13(16)18-10/h4-7,14-15H,3H2,1-2H3/t7-/m0/s1	ORLHWDAVUBPRKN-ZETCQYMHSA-N	C[C@@H](Cc1cc2cc(cc(c2c(=O)o1)O)OC)O
NPC140652	YAPAFDNQABLIIN-XNTDXEJSSA-N	n.a.	n.a.	5321393	460.26	-4.325	4.569	8.066	4.0	3.0	77.76	9.0	2.0	InChI=1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3/b15-10+	YAPAFDNQABLIIN-XNTDXEJSSA-N	CC(=CCc1cc(/C=C/C(=O)c2ccc(c(CC=C(C)C)c2O)O)cc(CC=C(C)C)c1O)C
NPC140653	FDMHZAVPZJENRB-UYPBNMMMSA-N	n.a.	n.a.	n.a.	404.13	-1.04	-0.065	-0.16	11.0	4.0	153.37	5.0	4.0	InChI=1S/C17H24O11/c1-23-15(22)7-4-25-16(11-6(7)2-10-24-5-9(11)26-10)28-17-14(21)13(20)12(19)8(3-18)27-17/h4,6,8-14,16-21H,2-3,5H2,1H3/t6-,8-,9-,10-,11+,12-,13+,14-,16+,17-/m1/s1	FDMHZAVPZJENRB-UYPBNMMMSA-N	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1OC[C@H]2O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC14067	WDKPBNYMKPOGBR-FVGNGFPFSA-N	n.a.	n.a.	n.a.	680.36	-4.241	3.364	4.853	10.0	3.0	156.66	13.0	5.0	InChI=1S/C39H52O10/c1-20(2)24(7)33(43)47-18-27-15-28-29-36(9,19-48-35(45)26-13-11-10-12-14-26)38(29,49-34(44)25(8)21(3)4)17-23(6)37(32(28)42)16-22(5)30(40)39(37,46)31(27)41/h10-16,20-21,23-25,28-31,40-41,46H,17-19H2,1-9H3/t23-,24-,25-,28+,29-,30+,31-,36+,37+,38+,39-/m1/s1	WDKPBNYMKPOGBR-FVGNGFPFSA-N	CC(C)[C@@H](C)C(=O)OCC1=C[C@H]2[C@@H]3[C@](C)(COC(=O)c4ccccc4)[C@@]3(C[C@@H](C)[C@@]3(C=C(C)[C@@H]([C@]3([C@@H]1O)O)O)C2=O)OC(=O)[C@H](C)C(C)C
NPC140672	GBZPOPFLECQIPC-KEPXSXTNSA-L	n.a.	n.a.	n.a.	1364.54	-1.884	0.533	0.542	31.0	12.0	457.33	21.0	10.0	InChI=1S/C59H96O31S2/c1-25(2)11-10-17-58(8)34-15-19-57(7)28-12-13-33-55(4,5)35(16-18-56(33,6)27(28)14-20-59(34,57)54(70)89-58)84-52-47(39(65)32(23-79-52)90-92(74,75)76)88-53-48(87-49-40(66)36(62)29(61)22-78-49)41(67)44(26(3)81-53)85-51-43(69)46(38(64)31(83-51)24-80-91(71,72)73)86-50-42(68)45(77-9)37(63)30(21-60)82-50/h12,25-27,29-53,60-69H,10-11,13-24H2,1-9H3,(H,71,72,73)(H,74,75,76)/p-2/t26-,27+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40-,41+,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,56-,57+,58+,59-/m1/s1	GBZPOPFLECQIPC-KEPXSXTNSA-L	CC(C)CCC[C@@]1(C)[C@H]2CC[C@@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@]23C(=O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OS(=O)(=O)[O-])O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)[O-])O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC140682	QKVKDCGPQOJFNM-BNFZFUHLSA-N	n.a.	n.a.	5365674	322.29	-4.941	4.403	6.728	2.0	0.0	26.3	17.0	0.0	InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-11H,3-7,12-20H2,1-2H3/b9-8+,11-10+	QKVKDCGPQOJFNM-BNFZFUHLSA-N	CCCCCC/C=C/C=C/CCCCCCCCCC(=O)OC
NPC140688	Isoegomaketone	(E)-1-(furan-3-yl)-4-methylpent-2-en-1-one	CHEMBL3357563	5318556	164.08	-3.454	2.623	2.786	2.0	0.0	30.21	3.0	1.0	InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+	XEYCZVQIOJGCNL-ONEGZZNKSA-N	CC(/C=C/C(=O)c1cocc1)C
NPC140689	SZEGKVHRCLBFKJ-UHFFFAOYSA-N	n.a.	n.a.	75539	208.15	-3.111	2.346	2.046	2.0	0.0	26.3	8.0	0.0	InChI=1S/C19H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h20H,3-19H2,1-2H3	SZEGKVHRCLBFKJ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCNC
NPC140697	XXLNLCVMHJBPLJ-UHFFFAOYSA-O	n.a.	n.a.	157159	323.12	-3.628	3.396	3.051	5.0	2.0	62.16	2.0	4.0	InChI=1S/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1	XXLNLCVMHJBPLJ-UHFFFAOYSA-O	COC1=CC2=C3C=c4ccc(c(c4=C[NH+]3CCC2=CC1=O)OC)O
NPC140703	VWYANPOOORUCFJ-YHEBVWOXSA-N	n.a.	n.a.	12305178	426.39	-6.985	5.913	7.408	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28-,29-,30+/m1/s1	VWYANPOOORUCFJ-YHEBVWOXSA-N	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@@]21C)O
NPC140707	YBMMGZNGDURMBM-UWMYFIRZSA-N	n.a.	n.a.	n.a.	422.32	-5.522	4.42	5.808	2.0	1.0	37.3	0.0	5.0	InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3/t21-,22-,23-,27+,28-,29-/m1/s1	YBMMGZNGDURMBM-UWMYFIRZSA-N	CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CCC2=CC1=O)O
NPC140734	1-Isothiocyanato-5-[(S)-Methylsulfinyl]Pentane	1-isothiocyanato-5-[(S)-methylsulfinyl]pentane	CHEMBL3337754	51548324	191.04	-0.725	-0.157	0.712	2.0	0.0	35.42	6.0	0.0	InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1	IUUQPVQTAUKPPB-NSHDSACASA-N	S=C=NCCCCC[S@@](=O)C
NPC140737	YZXBAPSDXZZRGB-XJAQZXCESA-N	n.a.	n.a.	11822939	306.24	-2.891	3.025	2.505	2.0	1.0	37.3	14.0	0.0	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i20+2	YZXBAPSDXZZRGB-XJAQZXCESA-N	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[14C](=O)O
NPC140750	Robustaside D	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate	CHEMBL1667883	38358972	434.12	-2.427	-0.069	0.316	10.0	5.0	162.98	7.0	3.0	InChI=1S/C21H22O10/c22-12-1-3-14(4-2-12)30-20-19(27)18(26)17(25)15(31-20)11-29-16(24)7-10-21(28)8-5-13(23)6-9-21/h1-10,15,17-20,22,25-28H,11H2/b10-7+/t15-,17-,18+,19-,20-/m1/s1	KQIQKULTIAJZKL-VHFDLOJPSA-N	O=C(/C=C/C1(O)C=CC(=O)C=C1)OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC140751	HCPLEHHIQHALRW-UHFFFAOYSA-N	n.a.	n.a.	67082699	209.02	-2.539	2.107	1.584	3.0	1.0	42.23	2.0	2.0	InChI=1S/C10H8ClNO2/c11-8-3-1-2-7-4-5-12(10(7)8)6-9(13)14/h1-5H,6H2,(H,13,14)	HCPLEHHIQHALRW-UHFFFAOYSA-N	c1cc2ccn(CC(=O)O)c2c(c1)Cl
NPC140753	SYXUBXTYGFJFEH-PFTGTSLFSA-N	n.a.	n.a.	441907	1093.55	-4.1	1.544	1.524	22.0	12.0	345.84	14.0	10.0	InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1	SYXUBXTYGFJFEH-PFTGTSLFSA-N	C[C@]1(C[C@@H]2[C@](C)(C[C@@H]1OC(=O)c1ccccc1NC)[C@H](C[C@@]1(C)[C@]3(C)CC[C@@H]4[C@](C)(CC[C@@H]([C@@]4(C)CO)O[C@H]4[C@@H]([C@H]([C@H](CO4)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)[C@H]3C[C@@H]3[C@]21O3)O)C=O
NPC140757	NLAXFZHJXUCLDR-DAFODLJHSA-N	n.a.	n.a.	5320470	288.06	-2.777	1.652	2.29	6.0	5.0	118.22	3.0	2.0	InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)11(17)4-1-8-5-13(19)15(21)14(20)6-8/h1-7,16,18-21H/b4-1+	NLAXFZHJXUCLDR-DAFODLJHSA-N	C(=C\C(=O)c1ccc(cc1O)O)/c1cc(c(c(c1)O)O)O
NPC140758	BIJWEMVBHRFCLE-GLHMNVQHSA-N	n.a.	n.a.	n.a.	358.21	-4.847	4.002	5.202	4.0	1.0	59.67	2.0	3.0	InChI=1S/C22H30O4/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(26-21(18)24)12-14(2)11-17(10-13)25-15(3)23/h11,16-17,19H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,19-/m1/s1	BIJWEMVBHRFCLE-GLHMNVQHSA-N	C=C1CC[C@@H]2CCC3=C([C@@H](C/C(=C/[C@H](C1)OC(=O)C)/C)OC3=O)C2(C)C
NPC14076	HRLFUIXSXUASEX-VDJKQJETSA-N	n.a.	n.a.	24838285	446.19	-3.905	3.074	2.614	8.0	0.0	73.84	8.0	4.0	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22?/m0/s1	HRLFUIXSXUASEX-VDJKQJETSA-N	COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2COC(c3cc(c(c(c3)OC)OC)OC)[C@H]2CO1
NPC140776	AVEFEKKVKSUABY-UHFFFAOYSA-N	n.a.	n.a.	21853370	206.06	-2.062	1.501	1.406	4.0	0.0	48.67	2.0	2.0	InChI=1S/C11H10O4/c1-13-10-5-7-8(12)3-4-15-9(7)6-11(10)14-2/h3-6H,1-2H3	AVEFEKKVKSUABY-UHFFFAOYSA-N	COc1cc2c(=O)ccoc2cc1OC
NPC140777	WEHSHDZPTCSFER-VXIALJNCSA-N	n.a.	n.a.	n.a.	828.36	-3.44	1.117	1.883	16.0	5.0	226.2	8.0	8.0	InChI=1S/C40H60O16S/c1-18-9-12-40(50-16-18)19(2)30-27(55-40)15-26-24-8-7-22-13-23(42)14-29(39(22,6)25(24)10-11-38(26,30)5)53-37-35(54-36-33(45)32(44)31(43)20(3)51-36)34(52-21(4)41)28(17-49-37)56-57(46,47)48/h7,19-20,23-37,42-45H,1,8-17H2,2-6H3,(H,46,47,48)/t19-,20-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,40+/m0/s1	WEHSHDZPTCSFER-VXIALJNCSA-N	C=C1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)OS(=O)(=O)O)OC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O2)OC1
NPC14079	DMAFLSPHXHVGDJ-YUMQZZPRSA-N	n.a.	n.a.	45102554	279.13	-1.872	-0.558	-1.399	8.0	4.0	120.04	3.0	3.0	InChI=1S/C12H17N5O3/c1-7-12(3-18,4-19)2-8(20-7)17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18-19H,2-4H2,1H3,(H2,13,14,15)/t7-,8-/m0/s1	DMAFLSPHXHVGDJ-YUMQZZPRSA-N	C[C@H]1C(C[C@@H](n2cnc3c(N)ncnc23)O1)(CO)CO
NPC140795	SJWWTRQNNRNTPU-XJUZQKKNSA-N	n.a.	n.a.	n.a.	658.42	-4.983	3.408	4.537	6.0	2.0	96.36	12.0	3.0	InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1	SJWWTRQNNRNTPU-XJUZQKKNSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=C(\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C
NPC140796	QKJRXNJQIGSRPJ-RAIGVLPGSA-N	n.a.	n.a.	23424934	232.15	-3.777	3.416	3.58	2.0	1.0	33.37	0.0	3.0	InChI=1S/C15H20O2/c1-9-6-10-7-14-11(4-5-17-14)15(2,3)12(10)8-13(9)16/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12-,13-/m1/s1	QKJRXNJQIGSRPJ-RAIGVLPGSA-N	CC1=C[C@@H]2Cc3c(cco3)C(C)(C)[C@@H]2C[C@H]1O
NPC1408	Orbiculin D	n.a.	CHEMBL493857	10649050	500.2	-4.588	2.925	4.286	9.0	0.0	114.41	8.0	5.0	InChI=1S/C27H32O9/c1-15-10-11-20(33-16(2)28)26(5)21(34-23(29)18-8-6-12-31-18)14-17-22(27(15,26)36-25(17,3)4)35-24(30)19-9-7-13-32-19/h6-9,12-13,15,17,20-22H,10-11,14H2,1-5H3/t15-,17-,20+,21+,22-,26+,27-/m1/s1	YYBGZSCZDKPXGD-CLWMZTKQSA-N	C[C@@H]1CC[C@@H]([C@@]2(C)[C@H](C[C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)c1ccco1)OC(=O)c1ccco1)OC(=O)C
NPC140800	VEXDRERIMPLZLU-IMJSIDKUSA-N	n.a.	n.a.	11966260	118.06	0.695	-0.236	-0.176	3.0	2.0	57.53	2.0	0.0	InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1	VEXDRERIMPLZLU-IMJSIDKUSA-N	C[C@@H]([C@H](C)O)C(=O)O
NPC140802	FVQOMEDMFUMIMO-UIGCOHJJSA-N	n.a.	n.a.	n.a.	466.11	-3.191	-0.013	-0.219	12.0	8.0	206.6	4.0	4.0	InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15+,17+,18-,19-,20-,21+/m0/s1	FVQOMEDMFUMIMO-UIGCOHJJSA-N	c1cc(c(cc1[C@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O)O)O
NPC140822	VFGTXIPJRALTGK-PVAWLIRYSA-N	n.a.	n.a.	11968417	826.44	-3.139	0.629	1.091	16.0	10.0	273.36	9.0	7.0	InChI=1S/C42H66O16/c1-37(19-44)12-14-42(36(54)58-34-32(51)30(49)28(47)23(57-34)18-55-33-31(50)29(48)27(46)22(17-43)56-33)15-13-39(3)20(21(42)16-37)6-7-24-38(2)10-9-26(45)41(5,35(52)53)25(38)8-11-40(24,39)4/h6,21-34,43-51H,7-19H2,1-5H3,(H,52,53)/t21?,22-,23-,24?,25?,26?,27-,28-,29+,30+,31-,32-,33-,34+,37?,38?,39?,40?,41?,42?/m1/s1	VFGTXIPJRALTGK-PVAWLIRYSA-N	CC1(CCC2(CCC3(C)C(=CCC4C5(C)CCC(C(C)(C5CCC34C)C(=O)O)O)C2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)CO
NPC140823	YMRZLZUJZNHRLO-DMTCNVIQSA-N	n.a.	n.a.	11804803	133.07	-0.158	-1.105	-2.914	4.0	4.0	83.55	3.0	0.0	InChI=1S/C5H11NO3/c1-3(2-7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4+/m1/s1	YMRZLZUJZNHRLO-DMTCNVIQSA-N	C[C@H](CO)[C@@H](C(=O)O)N
NPC140840	Sulfuretin	(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one	CHEMBL490355	5281295	270.05	-3.335	2.28	2.374	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-	RGNXWPVNPFAADO-NSIKDUERSA-N	Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)O)O)/C2=O
NPC140857	FGOKPUICGOMSAS-ACSZUUMQSA-N	n.a.	n.a.	129848928	470.34	-3.905	4.87	6.281	4.0	0.0	44.76	21.0	1.0	InChI=1S/C30H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(31)34-25-20-19-21-27-23-24-28(32-2)29(26-27)33-3/h8-9,11-12,19,21,23-24,26H,4-7,10,13-18,20,22,25H2,1-3H3/b9-8-,12-11-,21-19+	FGOKPUICGOMSAS-ACSZUUMQSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(c(c1)OC)OC
NPC140862	XSFZFSOPRBJQAU-LHBSRWJASA-N	n.a.	n.a.	6325339	363.17	-2.496	1.01	0.892	7.0	3.0	91.62	2.0	5.0	InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(23)19(25-3)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11?,13-,16-,17?,18?,19-/m0/s1	XSFZFSOPRBJQAU-LHBSRWJASA-N	CN1CCC23CC([C@@H]([C@]4(C13C[C@@H](c1ccc(c(c21)O)OC)O4)OC)O)O
NPC140864	UTSCVCXUBUMWOX-ICDOJPABSA-N	n.a.	n.a.	101290462	386.28	-4.413	3.881	4.912	3.0	2.0	57.53	2.0	4.0	InChI=1S/C25H38O3/c1-15(21(27)28)16-9-13-25(6)18-7-8-19-22(2,3)20(26)11-12-23(19,4)17(18)10-14-24(16,25)5/h7,10,15-16,19-20,26H,8-9,11-14H2,1-6H3,(H,27,28)/t15-,16+,19-,20-,23+,24+,25-/m0/s1	UTSCVCXUBUMWOX-ICDOJPABSA-N	C[C@@H]([C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)O)C(=O)O
NPC140872	D-Ornithine	(2R)-2,5-diaminopentanoic acid	CHEMBL103686	71082	132.09	-0.354	-1.786	-3.779	4.0	5.0	89.34	4.0	0.0	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1	AHLPHDHHMVZTML-SCSAIBSYSA-N	N[C@@H](C(=O)O)CCCN
NPC140874	IZICQJAGBLBAMJ-CRBNWRJMSA-N	n.a.	n.a.	102350426	477.22	-5.433	3.639	4.309	7.0	0.0	91.81	7.0	3.0	InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m0/s1	IZICQJAGBLBAMJ-CRBNWRJMSA-N	C/C(=C\C(=C\c1ccc(cc1)N(=O)=O)\C)/C=C(\C)/C=C\1/C[C@@H](c2c(C)c(=O)c(C)c(OC)o2)OC1
NPC140881	UEGGIRKULJYYBW-CMDGGOBGSA-N	n.a.	n.a.	89483275	284.1	-4.13	3.392	3.317	4.0	1.0	55.76	5.0	2.0	InChI=1S/C17H16O4/c1-20-13-10-16(19)14(17(11-13)21-2)8-9-15(18)12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+	UEGGIRKULJYYBW-CMDGGOBGSA-N	COc1cc(c(/C=C/C(=O)c2ccccc2)c(c1)OC)O
NPC140887	LEORFFVSVUWAEY-MSPGOKROSA-N	n.a.	n.a.	11967837	1872.17	-3.828	1.582	3.226	52.0	29.0	877.36	15.0	15.0	InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16?,18-,19-,20-,21?,22-,23?,25+,26?,27-,28+,29-,30+/m1/s1	LEORFFVSVUWAEY-MSPGOKROSA-N	CC1[C@H](C(C[C@@H](O1)O[C@@H]1CC[C@@]2(C)[C@H](CCC3C2[C@@H](C[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)O)C1)OC)O
NPC140890	(S)-5-Hydroxy-7-Methoxy-2-(2,4,6-Trimethoxyphenyl)Chroman-4-One	(2S)-5-hydroxy-7-methoxy-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL508961	15298900	360.12	-5.352	3.254	3.292	7.0	1.0	83.45	5.0	3.0	InChI=1S/C19H20O7/c1-22-10-5-12(20)18-13(21)9-17(26-16(18)8-10)19-14(24-3)6-11(23-2)7-15(19)25-4/h5-8,17,20H,9H2,1-4H3/t17-/m0/s1	JEXUYOSYJIRTIF-KRWDZBQOSA-N	COc1cc(c2C(=O)C[C@@H](c3c(cc(cc3OC)OC)OC)Oc2c1)O
NPC140891	GLACGTLACKLUJX-UHFFFAOYSA-N	n.a.	n.a.	3512643	320.24	-4.27	3.544	4.001	3.0	1.0	46.53	0.0	4.0	InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2	GLACGTLACKLUJX-UHFFFAOYSA-N	c1cc(ccc1C(=O)OCC1=CC(C2C=COC(C12)OC1C(C(C(C(CO)O1)O)O)O)O)O
NPC140894	LCYXSLKTAYHKQA-VQISRLSMSA-N	n.a.	n.a.	n.a.	278.12	-2.553	1.275	1.724	5.0	2.0	83.83	3.0	2.0	InChI=1S/C15H18O5/c1-5-14(4)7-15(19)11(9(3)13(18)20-15)6-10(14)8(2)12(16)17/h5,10,19H,1-2,6-7H2,3-4H3,(H,16,17)/t10-,14+,15-/m0/s1	LCYXSLKTAYHKQA-VQISRLSMSA-N	C=C[C@]1(C)C[C@]2(C(=C(C)C(=O)O2)C[C@H]1C(=C)C(=O)O)O
NPC140910	NJXVOIXWGADHKP-UHFFFAOYSA-N	n.a.	n.a.	14282640	234.09	-4.014	2.678	3.31	4.0	1.0	63.6	2.0	2.0	InChI=1S/C13H14O4/c1-13(2)4-3-8-5-9(11(16)7-14)10(15)6-12(8)17-13/h3-6,14-15H,7H2,1-2H3	NJXVOIXWGADHKP-UHFFFAOYSA-N	CC1(C)C=Cc2cc(c(cc2O1)O)C(=O)CO
NPC140917	KJVAMHNZXLWKTC-FMQPVJEESA-N	n.a.	n.a.	n.a.	478.26	-3.106	2.09	2.027	8.0	2.0	119.36	7.0	3.0	InChI=1S/C26H38O8/c1-13-18-11-26(24(6,7)31)12-20(32-15(3)27)14(2)21(26)22(33-16(4)28)23(34-17(5)29)25(18,8)10-9-19(13)30/h18-20,22-23,30-31H,1,9-12H2,2-8H3/t18-,19+,20+,22-,23+,25-,26+/m1/s1	KJVAMHNZXLWKTC-FMQPVJEESA-N	C=C1[C@H]2C[C@@]3(C[C@@H](C(=C3[C@H]([C@@H]([C@]2(C)CC[C@@H]1O)OC(=O)C)OC(=O)C)C)OC(=O)C)C(C)(C)O
NPC140918	LKBLMXZXLQWCKR-MDKFKTLQSA-N	n.a.	n.a.	n.a.	1890.18	-0.071	0.609	3.056	53.0	28.0	883.43	21.0	15.0	InChI=1S/C82H58O53/c83-28-1-18(2-29(84)50(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)51(98)31(86)4-19)65(129-71(111)20-5-32(87)52(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)53(100)35(90)8-21)132-78(118)27-14-41(58(105)61(108)49(27)96)124-40-13-25-46(60(107)57(40)104)45-23(11-38(93)55(102)59(45)106)74(114)123-17-43-63-66(130-76(25)116)68(80(126-43)134-73(113)22-9-36(91)54(101)37(92)10-22)131-75(115)24-12-39(94)56(103)64-47(24)48-26(77(117)128-63)15-44(95)81(119,120)82(48,121)135-64/h1-15,42-43,48,62-63,65-68,79-80,83-94,96-108,119-121H,16-17H2/t42-,43-,48+,62-,63-,65+,66+,67-,68-,79+,80+,82-/m1/s1	LKBLMXZXLQWCKR-MDKFKTLQSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1O)O)O)Oc1cc2c(-c3c(cc(c(c3O)O)O)C(=O)OC[C@@H]3[C@@H]4[C@@H]([C@H]([C@@H](O3)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c3cc(c(c5c3[C@@H]3C(=CC(=O)C([C@]3(O)O5)(O)O)C(=O)O4)O)O)OC2=O)c(c1O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC14092	HKQPOSPMZXAUSA-QPJJXVBHSA-N	n.a.	n.a.	25155259	462.3	-3.605	1.711	2.447	6.0	4.0	107.22	2.0	5.0	InChI=1S/C16H14O5/c1-21-16-9-14(19)12(8-15(16)20)13(18)7-4-10-2-5-11(17)6-3-10/h2-9,17,19-20H,1H3/b7-4+	HKQPOSPMZXAUSA-QPJJXVBHSA-N	COc1cc(c(cc1O)C(=O)/C=C/c1ccc(cc1)O)O
NPC140921	CEDDQMRSSTUZHC-UHFFFAOYSA-N	n.a.	n.a.	n.a.	434.14	-3.107	2.918	6.101	7.0	3.0	113.27	2.0	5.0	InChI=1S/C25H22O7/c1-11(2)17-8-14-22(28)13(7-16(27)24(14)31-17)18-9-15(26)21-20(30-18)10-19-12(23(21)29)5-6-25(3,4)32-19/h5-7,9-10,27-29H,8H2,1-4H3	CEDDQMRSSTUZHC-UHFFFAOYSA-N	CC(=C1Cc2c(c(cc(c2O1)O)c1cc(=O)c2c(cc3c(C=CC(C)(C)O3)c2O)o1)O)C
NPC140924	HVMCWEXQZCWLSV-KCQAQPDRSA-N	n.a.	n.a.	n.a.	300.11	-4.425	4.062	4.978	1.0	1.0	20.23	4.0	1.0	InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6-7,12-13,17H,1,8-10H2,2-5H3/t12-,13-,15+/m0/s1	HVMCWEXQZCWLSV-KCQAQPDRSA-N	C=C[C@](C)(CC[C@H]1C(=CC[C@@H](C1(C)C)Br)C)O
NPC140925	FTODBIPDTXRIGS-CYBMUJFWSA-N	n.a.	n.a.	12310452	302.08	-3.774	2.394	2.475	6.0	3.0	96.22	2.0	3.0	InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m1/s1	FTODBIPDTXRIGS-CYBMUJFWSA-N	COc1cc(ccc1O)[C@H]1CC(=O)c2c(cc(cc2O1)O)O
NPC140929	HGHDAOIFBYJURD-PZLBLOTOSA-N	n.a.	n.a.	n.a.	348.19	-4.002	1.811	2.024	5.0	3.0	86.36	3.0	4.0	InChI=1S/C20H28O5/c1-18-8-6-16(22)19(2,11-21)14(18)5-9-20(12-25-20)15(18)4-3-13-7-10-24-17(13)23/h3-4,7,14-16,21-22H,5-6,8-12H2,1-2H3/b4-3+/t14-,15-,16+,18+,19-,20-/m0/s1	HGHDAOIFBYJURD-PZLBLOTOSA-N	C[C@@]12CC[C@H]([C@@](C)(CO)[C@H]1CC[C@]1(CO1)[C@H]2/C=C/C1=CCOC1=O)O
NPC140931	JRXYPBHDEAIYID-COUNUTNGSA-N	n.a.	n.a.	n.a.	567.25	-1.063	-1.7	-3.169	19.0	17.0	350.42	8.0	3.0	InChI=1S/C20H37N7O12/c1-4-20(35,3-29)15(39-16-6(21)10(31)9(30)5(2-28)37-16)17(36-4)38-14-8(27-19(24)25)11(32)7(26-18(22)23)12(33)13(14)34/h3-17,28,30-35H,2,21H2,1H3,(H4,22,23,26)(H4,24,25,27)/t4-,5-,6+,7-,8+,9+,10+,11-,12-,13-,14+,15+,16+,17-,20-/m1/s1	JRXYPBHDEAIYID-COUNUTNGSA-N	C[C@@H]1[C@](C=O)([C@H]([C@H](O1)O[C@H]1[C@H]([C@@H]([C@H]([C@H]([C@H]1O)O)NC(=N)N)O)NC(=N)N)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)N)O
NPC140932	STHRNDDZYFUIDO-XOEGDGRGSA-N	n.a.	n.a.	n.a.	440.37	-6.383	5.103	6.277	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22+,23-,24-,27+,28-,29-,30+/m1/s1	STHRNDDZYFUIDO-XOEGDGRGSA-N	CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2C1)C=O
NPC140939	BTIPNGPHUGUYAR-UHFFFAOYSA-N	n.a.	n.a.	5318007	452.5	-7.616	5.093	12.736	1.0	1.0	20.23	28.0	0.0	InChI=1S/C31H64O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-31(32)29-27-6-4-2/h31-32H,3-30H2,1-2H3	BTIPNGPHUGUYAR-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O
NPC140950	ITNCNPITYLLMNG-QTHZTSAISA-N	n.a.	n.a.	5319165	630.39	-3.21	4.898	8.088	6.0	4.0	115.06	5.0	6.0	InChI=1S/C40H54O6/c1-21(2)31-23-11-13-29-37(5,15-9-17-39(29,7)35(43)44)27(23)19-25(33(31)41)26-20-28-24(32(22(3)4)34(26)42)12-14-30-38(28,6)16-10-18-40(30,8)36(45)46/h19-22,29-30,41-42H,9-18H2,1-8H3,(H,43,44)(H,45,46)/t29?,30?,37-,38-,39+,40+/m1/s1	ITNCNPITYLLMNG-QTHZTSAISA-N	CC(C)c1c2CCC3[C@](C)(CCC[C@]3(C)C(=O)O)c2cc(c2cc3c(CCC4[C@]3(C)CCC[C@]4(C)C(=O)O)c(C(C)C)c2O)c1O
NPC140952	Norcaesalpinin E	[(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate	CHEMBL464574	11773291	376.19	-4.053	2.175	2.39	6.0	2.0	96.97	2.0	4.0	InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1	IBALQPBIWZLHPR-SJEMMDPOSA-N	CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1[C@H](C2)O)O)(C)C
NPC140956	SGRUNWZTMUZTDU-FPCVCCKLSA-N	n.a.	n.a.	91226098	236.21	-4.632	4.153	4.685	1.0	0.0	9.23	2.0	2.0	InChI=1S/C16H28O/c1-12(2)13-7-10-15(3)8-6-9-16(4,17-5)14(15)11-13/h13-14H,1,6-11H2,2-5H3/t13-,14-,15-,16+/m1/s1	SGRUNWZTMUZTDU-FPCVCCKLSA-N	C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)([C@@H]2C1)OC
NPC140961	ZJENACWUVXKSHY-FHDCPALDSA-N	n.a.	n.a.	102153649	405.22	-2.351	1.594	2.216	7.0	0.0	89.98	2.0	4.0	InChI=1S/C22H31NO6/c1-4-13-16(24)7-5-6-8-23-15(17-9-11(2)21(26)28-17)10-14(20(23)25)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18+,19-/m0/s1	ZJENACWUVXKSHY-FHDCPALDSA-N	CC[C@@H]1C(=O)CCCCN2[C@@H](C[C@@H]([C@H]3[C@H](C)C(=O)O[C@@H]13)C2=O)[C@@H]1C[C@H](C)C(=O)O1
NPC140969	VRHZMFGDDGFRLP-AFHBHXEDSA-N	n.a.	n.a.	46173999	358.14	-4.148	2.904	2.719	6.0	2.0	77.38	4.0	4.0	InChI=1S/C20H22O6/c1-23-17-5-3-11(7-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-18(24-2)16(22)8-12/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1	VRHZMFGDDGFRLP-AFHBHXEDSA-N	COc1ccc(cc1O)[C@@H]1[C@H]2CO[C@H](c3ccc(c(c3)O)OC)[C@H]2CO1
NPC140983	KAOMOVYHGLSFHQ-HTKRNXBHSA-N	n.a.	n.a.	5318418	344.24	-2.811	4.749	6.182	3.0	2.0	57.53	13.0	1.0	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/p-1/b5-4+,8-7-	KAOMOVYHGLSFHQ-HTKRNXBHSA-N	CCC/C=C/C/C=C\CCCCCCCc1cccc(c1C(=O)O)[O-]
NPC140985	ODORZBJGKOVJDO-OAQYLSRUSA-N	n.a.	n.a.	n.a.	383.14	-3.137	2.689	3.013	7.0	1.0	69.62	2.0	6.0	InChI=1S/C21H21NO6/c1-24-20-18-12(4-17-19(20)28-11-27-17)2-3-22-8-14-6-16-15(25-10-26-16)5-13(14)7-21(18,22)9-23/h4-6,23H,2-3,7-11H2,1H3/t21-/m1/s1	ODORZBJGKOVJDO-OAQYLSRUSA-N	COc1c2c(CCN3Cc4cc5c(cc4C[C@@]23CO)OCO5)cc2c1OCO2
NPC140992	UZXCPFISFMJPAV-DXLAUQRQSA-N	n.a.	n.a.	102092529	916.61	-2.807	4.175	7.099	15.0	7.0	231.13	40.0	2.0	InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1	UZXCPFISFMJPAV-DXLAUQRQSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)OC(=O)CCCCCCCCCCCCCCC
NPC141002	ATQOOBSXQVRQPY-OCBLOMHFSA-N	n.a.	n.a.	n.a.	288.25	-5.186	4.442	4.854	1.0	1.0	20.23	1.0	3.0	InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16-,17+,19+,20+/m0/s1	ATQOOBSXQVRQPY-OCBLOMHFSA-N	C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@H]1C(C)(C)[C@@H](CC[C@]21C)O
NPC141003	3,5'-Diallyl-2'-Methoxybiphenyl-4-Ol	4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol	CHEMBL90397	11857938	280.15	-5.528	3.873	4.997	2.0	1.0	29.46	6.0	2.0	InChI=1S/C19H20O2/c1-4-6-14-8-11-19(21-3)17(12-14)15-9-10-18(20)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3	QVLJMPBNVQXYEL-UHFFFAOYSA-N	C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)OC
NPC141014	CBZYUWGJNYOKHT-JJVXTYBUSA-N	n.a.	n.a.	n.a.	640.2	-1.849	-0.244	-0.2	16.0	10.0	265.52	12.0	4.0	InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24-,25-,26-,27+,28-,29+/m1/s1	CBZYUWGJNYOKHT-JJVXTYBUSA-N	c1cc(c(cc1/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](OCCc2ccc(c(c2)O)O)O1)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC141017	DARYRELQFBVEME-OMYFTWPMSA-N	n.a.	n.a.	11693219	310.17	-2.342	2.343	2.432	4.0	2.0	48.49	0.0	7.0	InChI=1S/C32H34O16/c1-31(43,15-25(37)38)16-28(41)48-29-23(46-26(39)9-5-17-3-7-19(33)21(35)11-17)13-32(44,30(42)45-2)14-24(29)47-27(40)10-6-18-4-8-20(34)22(36)12-18/h3-12,23-24,29,33-36,43-44H,13-16H2,1-2H3,(H,37,38)/b9-5+,10-6+/t23-,24-,29?,31?,32?/m1/s1	DARYRELQFBVEME-OMYFTWPMSA-N	CC(CC(=O)O)(CC(=O)OC1[C@@H](CC(C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C(=O)OC)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O
NPC141032	DSCFFEYYQKSRSV-SPRTWYNQSA-N	n.a.	n.a.	11968808	297.14	-1.796	2.175	1.698	4.0	2.0	50.72	2.0	4.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6-,7?/m1/s1	DSCFFEYYQKSRSV-SPRTWYNQSA-N	COC1[C@@H]([C@@H](C([C@H]([C@H]1O)O)O)O)O
NPC141040	KVKRFLVYJLIZFD-SWCBQSDFSA-N	n.a.	n.a.	92043344	1206.6	-2.977	1.737	1.705	26.0	14.0	393.98	13.0	11.0	InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58+/m0/s1	KVKRFLVYJLIZFD-SWCBQSDFSA-N	CC(=C[C@H]1C[C@@](C)([C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]43C[C@@]2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](C)O1)O)O)O)O)C
NPC141043	BDWVNKPNDKVTME-BFFFHLOQSA-N	n.a.	n.a.	101022941	358.14	-4.799	2.756	3.34	6.0	0.0	78.27	1.0	6.0	InChI=1S/C20H22O6/c1-19-7-14(10-3-5-23-8-10)26-18(22)11(19)2-4-20-9-24-17(21)12(20)6-13-15(25-13)16(19)20/h3,5,8,11-16H,2,4,6-7,9H2,1H3/t11-,12+,13+,14-,15+,16+,19-,20-/m1/s1	BDWVNKPNDKVTME-BFFFHLOQSA-N	C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)[C@@H]1C[C@H]1[C@@H]([C@@H]23)O1
NPC141053	HHWIEEOARTXHMA-UHFFFAOYSA-N	n.a.	CHEMBL3401864	5320557	490.16	-6.493	3.798	3.936	8.0	0.0	79.76	5.0	7.0	InChI=1S/C29H22N4O4/c1-36-25-16-30-20(28-26(25)19-8-4-6-10-22(19)33(28)37-2)12-14-31-13-11-18-17-7-3-5-9-21(17)32-27(18)23(31)15-24(34)29(32)35/h3-11,13,15-16H,12,14H2,1-2H3	HHWIEEOARTXHMA-UHFFFAOYSA-N	COn1c2c(ncc(c2c2c1cccc2)OC)CCn1ccc2c3c1cc(=O)c(=O)n3c1c2cccc1
NPC141054	AMWPKNFYPSSNCJ-MNAZYNBUSA-N	n.a.	n.a.	11783504	366.17	-3.377	0.783	1.751	7.0	0.0	94.73	6.0	3.0	InChI=1S/C19H26O7/c1-12-6-5-7-18(11-24-14(3)21)16(25-18)9-19(8-15(12)22)17(4,26-19)10-23-13(2)20/h6,16H,5,7-11H2,1-4H3/b12-6+/t16-,17-,18-,19-/m1/s1	AMWPKNFYPSSNCJ-MNAZYNBUSA-N	C/C/1=C\CC[C@@]2(COC(=O)C)[C@@H](C[C@]3(CC1=O)[C@@](C)(COC(=O)C)O3)O2
NPC141061	XDXPGGNQBLCLEA-QABTVRQJSA-N	n.a.	n.a.	n.a.	2161.85	-0.711	8.547	2.995	49.0	27.0	811.55	23.0	8.0	InChI=1S/C97H131N23O26S4/c1-11-50(8)79-94(142)104-40-74(126)107-62(30-47(2)3)88(136)115-69-44-148-147-43-68-84(132)103-39-73(125)108-63(33-55-26-28-56(122)29-27-55)86(134)106-52(10)82(130)118-78(49(6)7)96(144)119-77(48(4)5)95(143)116-71(92(140)111-65(32-54-22-16-13-17-23-54)90(138)120-80(97(145)146)59-37-100-60-25-19-18-24-58(59)60)46-150-149-45-70(93(141)113-67(42-121)83(131)102-41-76(128)117-79)114-85(133)61(35-72(98)124)99-36-57(123)34-66(112-91(69)139)89(137)110-64(31-53-20-14-12-15-21-53)87(135)105-51(9)81(129)101-38-75(127)109-68/h12-29,37,47-52,61-71,77-80,99-100,121-122H,11,30-36,38-46H2,1-10H3,(H2,98,124)(H,101,129)(H,102,131)(H,103,132)(H,104,142)(H,105,135)(H,106,134)(H,107,126)(H,108,125)(H,109,127)(H,110,137)(H,111,140)(H,112,139)(H,113,141)(H,114,133)(H,115,136)(H,116,143)(H,117,128)(H,118,130)(H,119,144)(H,120,138)(H,145,146)/t50-,51-,52-,61-,62-,63+,64+,65-,66+,67-,68+,69+,70-,71-,77-,78-,79+,80-/m0/s1	XDXPGGNQBLCLEA-QABTVRQJSA-N	CC[C@H](C)[C@@H]1C(=NCC(=N[C@@H](CC(C)C)C(=N[C@@H]2CSSC[C@@H]3C(=NCC(=N[C@H](Cc4ccc(cc4)O)C(=N[C@@H](C)C(=N[C@@H](C(C)C)C(=N[C@@H](C(C)C)C(=N[C@@H](CSSC[C@@H](C(=N[C@@H](CO)C(=NCC(=N1)O)O)O)N=C([C@H](CC(=N)O)NCC(=O)C[C@H](C(=N[C@H](Cc1ccccc1)C(=N[C@@H](C)C(=NCC(=N3)O)O)O)O)N=C2O)O)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](c1c[nH]c2ccccc12)C(=O)O)O)O)O)O)O)O)O)O)O)O)O
NPC141064	OJTGVRVXRXFTNU-XQQRRIAESA-N	n.a.	n.a.	n.a.	469.27	-3.592	1.422	0.773	9.0	3.0	110.08	6.0	6.0	InChI=1S/C24H39NO8/c1-6-25-11-21(26)8-7-15(30-3)23-13-9-12-14(29-2)10-22(27,16(13)17(12)31-4)24(33-28,20(23)25)19(32-5)18(21)23/h12-20,26-28H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21-,22-,23+,24-/m1/s1	OJTGVRVXRXFTNU-XQQRRIAESA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)([C@@]([C@H]([C@H]23)OC)([C@@H]14)OO)O)OC)OC)O
NPC141068	4-Hydroxycoumarins	4-hydroxychromen-2-one	CHEMBL301141	54682930	162.03	-2.18	1.381	1.41	3.0	1.0	50.44	0.0	2.0	InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H	VXIXUWQIVKSKSA-UHFFFAOYSA-N	O=c1cc(O)c2c(o1)cccc2
NPC141071	Lathosterol	(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL3138639	65728	386.35	-6.953	6.639	7.69	1.0	1.0	20.23	5.0	4.0	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1	IZVFFXVYBHFIHY-SKCNUYALSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC141078	DFPMSGMNTNDNHN-BRZCDTLOSA-N	n.a.	n.a.	45358136	580.18	-3.851	0.217	0.843	14.0	8.0	225.06	6.0	5.0	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1	DFPMSGMNTNDNHN-BRZCDTLOSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O[C@@H]1Oc1cc(c2C(=O)CC(c3ccc(cc3)O)Oc2c1)O)O)O)O)O)O
NPC141080	VPAOSFFTKWUGAD-UHFFFAOYSA-N	n.a.	n.a.	320361	324.08	-2.169	0.289	-0.602	8.0	4.0	129.59	3.0	3.0	InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2	VPAOSFFTKWUGAD-UHFFFAOYSA-N	c1cc(cc2c1ccc(=O)o2)OC1C(C(C(C(CO)O1)O)O)O
NPC141089	YKFJNDDDSPNQFN-LBPRGKRZSA-N	n.a.	n.a.	n.a.	300.06	-3.695	2.654	3.736	6.0	4.0	111.13	1.0	3.0	InChI=1S/C16H12O6/c1-7-2-5-12(22-16(7)21)8-6-11(19)13-9(17)3-4-10(18)14(13)15(8)20/h2-4,6,12,17-18H,5H2,1H3/t12-/m0/s1	YKFJNDDDSPNQFN-LBPRGKRZSA-N	CC1=CC[C@@H](C2=CC(=O)c3c(ccc(c3C2=O)O)O)OC1=O
NPC141099	ANCSMTDJGPZSRP-VPLRVPSLSA-N	n.a.	n.a.	16736468	430.13	-4.111	1.642	3.034	9.0	6.0	156.91	3.0	4.0	InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18-,19-,20-,21+,22-/m1/s1	ANCSMTDJGPZSRP-VPLRVPSLSA-N	Cc1cc2[C@@H](c3cccc(c3C(=O)c2c(c1)O)O)[C@H]1[C@@H]([C@H]([C@H]([C@H](OC(=O)C)O1)O)O)O
NPC141116	GVORHOLLLQETHK-UHFFFAOYSA-N	n.a.	n.a.	323456	394.11	-5.737	3.26	3.901	7.0	0.0	72.45	4.0	5.0	InChI=1S/C22H18O7/c1-24-17-8-12-6-13-14(9-27-22(13)23)18(19(12)21(26-3)20(17)25-2)11-4-5-15-16(7-11)29-10-28-15/h4-8H,9-10H2,1-3H3	GVORHOLLLQETHK-UHFFFAOYSA-N	COc1cc2cc3c(COC3=O)c(c3ccc4c(c3)OCO4)c2c(c1OC)OC
NPC14112	3Beta,6Alpha-Dihydroxylup-20(29)-Ene	(1R,3aR,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol	CHEMBL525545	10789350	442.38	-5.459	5.627	6.152	2.0	2.0	40.46	1.0	5.0	InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30+/m0/s1	DSXMIKAVZFWLFV-PAPKCNLDSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5[C@H](C[C@@]34C)O)O)[C@@H]12
NPC141123	XFFKAYOHINCUNU-UHFFFAOYSA-N	n.a.	n.a.	77376	128.12	-1.336	1.597	1.97	1.0	1.0	20.23	0.0	1.0	InChI=1S/C8H16O/c1-8(9)6-4-2-3-5-7-8/h9H,2-7H2,1H3	XFFKAYOHINCUNU-UHFFFAOYSA-N	CC1(CCCCCC1)O
NPC141126	WNPNNLQNNJQYFA-YIDNRZKSSA-N	n.a.	n.a.	25127519	169.07	-2.835	-0.601	-1.09	4.0	5.0	86.71	2.0	1.0	InChI=1S/C8H11NO3.C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m01/s1	WNPNNLQNNJQYFA-YIDNRZKSSA-N	c1cc(c(cc1[C@H](CN)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
NPC14113	Hypaphorine	(2R)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate	CHEMBL503867	160488	246.14	0.322	-0.998	-2.079	4.0	1.0	55.92	4.0	2.0	InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m1/s1	AOHCBEAZXHZMOR-CYBMUJFWSA-N	[O-]C(=O)[C@H]([N+](C)(C)C)Cc1c[nH]c2c1cccc2
NPC141133	CHBVIBICEXFYEU-UHFFFAOYSA-N	n.a.	n.a.	10325829	576.23	-7.843	3.78	6.252	8.0	1.0	91.1	3.0	8.0	InChI=1S/C35H32N2O6/c1-39-30-17-22-10-12-36-26-15-21-6-9-28(38)29(16-21)42-24-7-4-20(5-8-24)14-27-33-23(11-13-37-27)18-32(40-2)34(41-3)35(33)43-31(30)19-25(22)26/h4-9,16-19,38H,10-15H2,1-3H3	CHBVIBICEXFYEU-UHFFFAOYSA-N	COc1cc2CCN=C3Cc4ccc(c(c4)Oc4ccc(cc4)CC4=NCCc5cc(c(c(c45)Oc1cc23)OC)OC)O
NPC141134	YUQZOUNRPZBQJK-UHFFFAOYSA-N	n.a.	n.a.	76015	168.15	-2.67	2.329	3.005	1.0	1.0	20.23	8.0	0.0	InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h1,12H,3-11H2	YUQZOUNRPZBQJK-UHFFFAOYSA-N	C#CCCCCCCCCCO
NPC141136	TXJLRMKFHYDGLM-YNHLDLHSSA-N	n.a.	n.a.	n.a.	984.49	-4.127	1.87	1.974	20.0	8.0	288.28	16.0	8.0	InChI=1S/C49H76O20/c1-21(19-61-44-40(58)39(57)37(55)32(18-50)66-44)11-14-49(60-8)22(2)35-31(69-49)17-30-28-10-9-26-15-27(53)16-34(48(26,7)29(28)12-13-47(30,35)6)67-46-43(68-45-41(59)38(56)36(54)23(3)63-45)42(65-25(5)52)33(20-62-46)64-24(4)51/h9,22-23,27-46,50,53-59H,1,10-20H2,2-8H3/t22-,23-,27+,28+,29-,30-,31-,32+,33-,34+,35-,36-,37+,38+,39-,40+,41+,42-,43+,44+,45-,46-,47-,48-,49+/m0/s1	TXJLRMKFHYDGLM-YNHLDLHSSA-N	C=C(CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H](CO2)OC(=O)C)OC(=O)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC141142	URXFZCDHIFETFG-VVOJSFIISA-N	n.a.	n.a.	101937508	1134.55	-2.863	0.799	1.125	25.0	14.0	400.43	14.0	9.0	InChI=1S/C54H86O25/c1-22-40(76-44-37(67)33(63)27(60)18-71-44)39(69)42(74-23(2)58)47(73-22)77-41-34(64)28(61)19-72-46(41)79-48(70)54-13-12-49(3,4)14-25(54)24-8-9-30-50(5)15-26(59)43(78-45-38(68)36(66)35(65)29(17-55)75-45)53(20-56,21-57)31(50)10-11-51(30,6)52(24,7)16-32(54)62/h8,22,25-47,55-57,59-69H,9-21H2,1-7H3/t22-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36-,37+,38+,39+,40-,41+,42+,43-,44-,45-,46-,47-,50+,51+,52+,54+/m0/s1	URXFZCDHIFETFG-VVOJSFIISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(CO)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)OC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC141150	DDMIPYQLIZVPJH-SGRKQYAJSA-N	n.a.	n.a.	11560039	384.18	-1.581	-0.492	0.445	8.0	4.0	125.68	3.0	3.0	InChI=1S/C19H28O8/c1-10-4-5-19(27-10)11(6-12(21)7-18(19,2)3)9-25-17-16(24)15(23)14(22)13(8-20)26-17/h4-6,10,13-17,20,22-24H,7-9H2,1-3H3/t10-,13+,14+,15-,16+,17+,19+/m0/s1	DDMIPYQLIZVPJH-SGRKQYAJSA-N	C[C@H]1C=C[C@]2(C(=CC(=O)CC2(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1
NPC141151	NJLKGEGVAFDBDJ-UHFFFAOYSA-N	n.a.	n.a.	494041	972.49	-2.873	1.032	1.239	20.0	12.0	332.28	11.0	8.0	InChI=1S/C23H28N2O4/c1-28-17-6-3-5-15-18(17)25(14-26)23-9-8-21(13-16(23)19(27)29-2)7-4-11-24-12-10-22(15,23)20(21)24/h3,5-6,14,16,20H,4,7-13H2,1-2H3	NJLKGEGVAFDBDJ-UHFFFAOYSA-N	COc1cccc2c1N(C=O)C13CCC4(CCCN5CCC23C45)CC1C(=O)OC
NPC141156	Hyacinthacine C3	(1S,2R,3R,5S,7R,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol	CHEMBL226683	16737238	219.11	-0.043	-1.839	-1.786	6.0	5.0	104.39	2.0	2.0	InChI=1S/C9H17NO5/c11-2-4-1-6(13)7-9(15)8(14)5(3-12)10(4)7/h4-9,11-15H,1-3H2/t4-,5+,6+,7+,8+,9-/m0/s1	FKQQQROPNALGDM-ZLFMKPOPSA-N	C1[C@@H](CO)N2[C@H](CO)[C@H]([C@H]([C@H]2[C@@H]1O)O)O
NPC14116	Euphorbialoid B	n.a.	CHEMBL2030580	60168053	677.28	-4.083	3.005	4.128	12.0	2.0	175.62	11.0	6.0	InChI=1S/C37H43NO11/c1-19-16-37(45)27(28(19)48-21(3)40)30(49-32(42)22-11-8-7-9-12-22)36(18-46-31(41)23-13-10-14-38-17-23)25(47-20(2)39)15-24-26(34(24,4)5)29(36)35(6,44)33(37)43/h7-14,17,19,24-30,44-45H,15-16,18H2,1-6H3/t19-,24-,25+,26-,27+,28-,29-,30+,35-,36+,37+/m0/s1	ZBRDJTDBVDPIHK-JHMQMCJESA-N	C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@]1(COC(=O)c3cccnc3)[C@@H](C[C@H]3[C@@H]([C@H]1[C@@](C)(C2=O)O)C3(C)C)OC(=O)C)OC(=O)c1ccccc1)O
NPC141163	YFASMKQYOXGOCQ-SRQGCSHVSA-N	n.a.	n.a.	n.a.	204.14	-1.03	0.005	0.612	4.0	4.0	80.92	1.0	1.0	InChI=1S/C10H20O4/c1-5(2)6-4-7(11)10(3,14)9(13)8(6)12/h5-9,11-14H,4H2,1-3H3/t6-,7-,8+,9+,10+/m0/s1	YFASMKQYOXGOCQ-SRQGCSHVSA-N	CC(C)[C@@H]1C[C@@H]([C@](C)([C@@H]([C@@H]1O)O)O)O
NPC14117	WYTBKFXLHDEVKL-RISCZKNCSA-N	n.a.	n.a.	5320341	268.17	-1.057	0.36	0.869	4.0	3.0	77.76	3.0	2.0	InChI=1S/C15H24O4/c1-10-12-7-11(15(19,8-16)9-17)3-5-14(12,2)6-4-13(10)18/h11,16-17,19H,3-9H2,1-2H3/t11-,14+/m1/s1	WYTBKFXLHDEVKL-RISCZKNCSA-N	CC1=C2C[C@@H](CC[C@@]2(C)CCC1=O)C(CO)(CO)O
NPC141180	GZIMCIFMXMTKDS-SVYIMCMUSA-N	n.a.	n.a.	n.a.	952.08	-1.94	0.415	1.541	27.0	14.0	450.25	3.0	9.0	InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)65-32-30-18-7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(4-16(45)26(50)29(21)53)37(57)67-39(63-18)33(32)66-36(56)11-5-17(46)27(51)31-22(11)23-12(38(58)64-30)6-19(47)41(61,68-31)40(23,59)60/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1	GZIMCIFMXMTKDS-SVYIMCMUSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@H]3COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O[C@@H]([C@@H]1OC(=O)c1cc(c(c4c1[C@@H]1C(=CC(=O)[C@](C1(O)O)(O)O4)C(=O)O2)O)O)O3)O)O)O
NPC141182	GLEAVNMWEMDRQC-SBGIFIGLSA-N	n.a.	n.a.	n.a.	486.32	-4.107	3.317	3.617	8.0	2.0	100.1	8.0	3.0	InChI=1S/C27H42N4O4/c1-16(2)15-21-25(32)28-14-13-19-9-11-20(12-10-19)35-24(18(5)6)22(26(33)29-21)30-27(34)23(17(3)4)31(7)8/h9-14,16-18,21-24H,15H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/b14-13-/t21-,22-,23-,24-/m0/s1	GLEAVNMWEMDRQC-SBGIFIGLSA-N	CC(C)C[C@H]1C(=N/C=C\c2ccc(cc2)O[C@@H](C(C)C)[C@@H](C(=N1)O)N=C([C@H](C(C)C)N(C)C)O)O
NPC141193	Anthemin C	(3aS,4S,5E,11aS)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione	CHEMBL1087405	46183869	262.12	-2.776	1.374	1.133	4.0	1.0	63.6	0.0	2.0	InChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+/t12-,13-,14-/m0/s1	VHFDUPDINCLGLT-NUWIJMFHSA-N	C/C/1=C\[C@H](O)[C@H]2[C@H](CC(=C)C(=O)CC1)OC(=O)C2=C
NPC141194	RRHCDWLSHIIIIT-GHAIFCDISA-N	n.a.	n.a.	668079	554.24	-3.263	0.052	0.597	12.0	6.0	176.76	13.0	3.0	InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1	RRHCDWLSHIIIIT-GHAIFCDISA-N	C/C=C(/C)\C(=O)O[C@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C
NPC141195	(5R)-3,4,5-Trihydroxycyclohexene-1-Carboxylic Acid	(5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid	CHEMBL3348832	49867941	174.05	-0.307	-1.129	-1.541	5.0	3.0	94.83	1.0	1.0	InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4?,5-,6?/m1/s1	JXOHGGNKMLTUBP-INWUZDNDSA-N	C1=C(C[C@H](C(C1O)O)O)C(=O)O
NPC14121	ACYXDIZTQDLTCB-YRZZOSFISA-N	n.a.	n.a.	101249839	434.08	-2.232	0.837	1.334	11.0	7.0	202.05	9.0	2.0	InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20+/m0/s1	ACYXDIZTQDLTCB-YRZZOSFISA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H](C(=O)O)[C@](Cc1ccc(c(c1)O)O)(C(=O)O)O)O)O
NPC141210	XIYRREQXNAQAFN-NQNKBUKLSA-N	n.a.	n.a.	n.a.	388.17	-1.27	-0.016	-0.321	9.0	6.0	149.07	7.0	2.0	InChI=1S/C18H28O9/c1-18(2,24)5-4-9-6-10(20)12(25-3)7-11(9)26-17-16(23)15(22)14(21)13(8-19)27-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1	XIYRREQXNAQAFN-NQNKBUKLSA-N	CC(C)(CCc1cc(c(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O)O
NPC141212	Sappanone B	(3R)-3-[(3,4-dihydroxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one	CHEMBL477778	13888976	302.08	-2.972	1.973	1.772	6.0	4.0	107.22	2.0	3.0	InChI=1S/C16H14O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,17-19,21H,7-8H2/t16-/m1/s1	BTLMXNHNFFXBHW-MRXNPFEDSA-N	c1cc(c(cc1C[C@]1(COc2cc(ccc2C1=O)O)O)O)O
NPC141215	Javanicoside F	n.a.	CHEMBL510116	11445415	696.26	-3.411	-0.022	0.768	16.0	6.0	245.04	9.0	6.0	InChI=1S/C33H44O16/c1-6-12(2)7-18(35)49-24-26-32-11-45-33(26,30(43)44-5)27(41)23(40)25(32)31(4)9-15(19(36)13(3)14(31)8-17(32)48-28(24)42)46-29-22(39)21(38)20(37)16(10-34)47-29/h7,9,13-14,16-17,20-27,29,34,37-41H,6,8,10-11H2,1-5H3/b12-7+/t13-,14-,16+,17+,20+,21-,22+,23+,24+,25+,26+,27-,29+,31-,32+,33-/m0/s1	SVLMUIWHTIHSPF-JNNRAAQNSA-N	CC/C(=C/C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](OC3)(C(=O)OC)[C@H]([C@@H]([C@@H]4[C@@]1([C@@H](C2)[C@H](C)C(=O)C(=C1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)O)/C
NPC141216	VYWGLUCGRVXWKB-KSJQBYEHSA-N	n.a.	n.a.	11149974	272.25	-6.556	5.36	6.158	0.0	0.0	0.0	1.0	1.0	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16,20H,4,6-7,9-10,13,15H2,1-3,5H3/b14-12+,17-8+,19-11+	VYWGLUCGRVXWKB-KSJQBYEHSA-N	CC(C)C1/C=C/C(=C)CC/C=C(\C)/CC/C=C(\C)/CC1
NPC141224	XWUBEYICEUBFTO-ATAJOHBKSA-N	n.a.	n.a.	101637225	572.21	-2.683	-0.465	-0.628	14.0	9.0	236.06	3.0	6.0	InChI=1S/C26H36O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,10-19,21-22,27-33,35-36H,2,5-7H2,1,3H3/t10-,11-,12+,13+,14+,15-,16+,17+,18+,19-,21+,22+,23+,24+,25-,26-/m0/s1	XWUBEYICEUBFTO-ATAJOHBKSA-N	CC1=C[C@@H]([C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O1)O)O)O)([C@H]23)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC141225	GASVCOQAHAIPDZ-VUCXJNENSA-N	n.a.	n.a.	52952320	808.28	-2.529	-0.037	0.012	19.0	10.0	301.05	17.0	5.0	InChI=1S/C30H46O6/c1-18(19(2)32)9-12-30(25(35)36)14-13-28(5)20(15-30)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)10-11-29(23,28)6/h7-8,15,18,21-24,31,33-34H,9-14,16-17H2,1-6H3,(H,35,36)/t18-,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1	GASVCOQAHAIPDZ-VUCXJNENSA-N	C[C@@H](CC[C@@]1(CC[C@]2(C)C(=C1)C=C[C@@H]1[C@@]3(C)C[C@H]([C@H]([C@@](C)(CO)[C@@H]3CC[C@@]21C)O)O)C(=O)O)C(=O)C
NPC141227	KSLNDMUDKLQWJA-LOKLDPHHSA-N	n.a.	n.a.	n.a.	405.04	-3.155	3.795	3.697	4.0	1.0	57.61	7.0	1.0	InChI=1S/C15H23Cl4NO3/c1-7(12(16)17)5-9-11(22)15(3,4)14(23)20(9)10(21)6-8(2)13(18)19/h7-9,11-13,22H,5-6H2,1-4H3/t7-,8+,9-,11+/m1/s1	KSLNDMUDKLQWJA-LOKLDPHHSA-N	C[C@H](C[C@@H]1[C@@H](C(C)(C)C(=O)N1C(=O)C[C@H](C)C(Cl)Cl)O)C(Cl)Cl
NPC141229	LGRISOGTKBAJPA-UHFFFAOYSA-N	n.a.	n.a.	73015594	202.17	-5.059	4.277	4.918	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,13H,1,7-10H2,2-4H3	LGRISOGTKBAJPA-UHFFFAOYSA-N	C=C(C)C1CCC2(C)CC=CC(=C2C1)C
NPC141241	ICSCULPVAJQROK-ILIONMCUSA-N	n.a.	n.a.	180322	411.31	-4.646	4.552	4.549	3.0	1.0	40.54	0.0	6.0	InChI=1S/C27H41NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-25,29H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23+,24-,25+,27-/m1/s1	ICSCULPVAJQROK-ILIONMCUSA-N	C[C@@H]1CC[C@H]2[C@H](C)C3=C(CN2C1)[C@@H]1C[C@H]2[C@@H](CC(=O)[C@H]4C[C@H](CC[C@]24C)O)[C@@H]1CC3
NPC141252	Tremetone	1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone	CHEMBL463974	78673	202.1	-3.019	2.61	2.882	2.0	0.0	26.3	2.0	2.0	InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1	UVYUUQGGBNKRFU-CYBMUJFWSA-N	C=C(C)[C@H]1Cc2cc(ccc2O1)C(=O)C
NPC141272	HGOSEIXXQFRXAF-UHFFFAOYSA-N	n.a.	n.a.	14826177	723.34	-6.7	2.825	5.978	2.0	0.0	26.3	4.0	0.0	InChI=1S/C5Br8O2/c6-2(7)1(4(8,9)10)15-3(14)5(11,12)13	HGOSEIXXQFRXAF-UHFFFAOYSA-N	C(=C(Br)Br)(C(Br)(Br)Br)OC(=O)C(Br)(Br)Br
NPC141273	FFDULTAFAQRACT-DVWYHDMESA-N	n.a.	n.a.	73636	742.27	-2.713	0.111	-0.499	18.0	8.0	254.14	12.0	6.0	InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22-,23-,24-,25+,26+,27-,28-,29?,30?,33+,34+/m1/s1	FFDULTAFAQRACT-DVWYHDMESA-N	COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)C1C2COC(c3cc(c(c(c3)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)OC)C2CO1
NPC141285	UIKVQKMDLQHSKA-UHFFFAOYSA-N	n.a.	n.a.	5377910	272.07	-3.433	2.881	3.449	5.0	2.0	79.9	1.0	3.0	InChI=1S/C15H12O5/c1-7-3-8(16)4-11-13(7)15(18)14-10(17)5-9(19-2)6-12(14)20-11/h3-6,16-17H,1-2H3	UIKVQKMDLQHSKA-UHFFFAOYSA-N	Cc1cc(cc2c1c(=O)c1c(cc(cc1o2)OC)O)O
NPC141301	RWUBJKHMUVFQCA-CAOOACKPSA-N	n.a.	n.a.	10387422	420.19	-2.598	4.173	6.154	5.0	2.0	79.9	7.0	3.0	InChI=1S/C26H28O5/c1-16(2)6-5-7-17(3)8-13-20-22(27)14-23(28)24-25(29)21(15-31-26(20)24)18-9-11-19(30-4)12-10-18/h6,8-12,14-15,27-28H,5,7,13H2,1-4H3/b17-8+	RWUBJKHMUVFQCA-CAOOACKPSA-N	CC(=CCC/C(=C/Cc1c(cc(c2c(=O)c(coc12)c1ccc(cc1)OC)O)O)/C)C
NPC141324	RWCSOSQCVQPRGS-UHFFFAOYSA-N	n.a.	n.a.	102516032	224.03	-3.119	1.304	1.768	6.0	2.0	100.9	4.0	1.0	InChI=1S/C10H8O6/c1-16-10(15)5-2-8(13)7(4-12)9(14)6(5)3-11/h2-4,13-14H,1H3	RWCSOSQCVQPRGS-UHFFFAOYSA-N	COC(=O)c1cc(c(C=O)c(c1C=O)O)O
NPC141331	[(2R,3R,4S,5R)-3,4,5,6-Tetrakis[(3,4,5-Trihydroxybenzoyl)Oxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate	[(2R,3R,4S,5R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL1224764	162603	940.12	-2.096	1.222	2.153	26.0	15.0	444.18	16.0	6.0	InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41?/m1/s1	QJYNZEYHSMRWBK-PPPHSYQWSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC141339	TVDLDADJOJWXBX-USVUDFSPSA-N	n.a.	n.a.	441911	1146.55	-2.608	0.845	1.24	25.0	13.0	397.27	14.0	9.0	InChI=1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/t23-,25-,26-,27-,28+,29-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,46+,47+,48+,49-,52+,53-,54-,55+/m1/s1	TVDLDADJOJWXBX-USVUDFSPSA-N	CC(=O)O[C@@]12CC(C)(C)CC[C@@H]1C(=O)C[C@]1(C)C2=CC[C@@H]2[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
NPC141344	FOGTVYCUHQOMDW-QANXDEHQSA-N	n.a.	n.a.	3085457	321.19	-2.516	1.675	2.612	5.0	0.0	55.84	1.0	4.0	InChI=1S/C18H27NO4/c1-11-9-14(22-16(11)20)13-5-6-15-18(7-3-4-8-19(13)15)10-12(2)17(21)23-18/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,18-/m0/s1	FOGTVYCUHQOMDW-QANXDEHQSA-N	C[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@]4(CCCCN23)C[C@@H](C)C(=O)O4)OC1=O
NPC141346	(1S,4S,5S,10R)-Zedoarondiol	(3S,3aS,8R,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one	CHEMBL2386513	44225282	252.17	-3.005	1.976	2.177	3.0	2.0	57.53	0.0	2.0	InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15+/m0/s1	TXIKNNOOLCGADE-NZBPQXDJSA-N	CC(=C1C[C@H]2[C@H](CC[C@]2(C)O)[C@@](C)(CC1=O)O)C
NPC141348	NIKLINODNHPPMX-JPXCXHODSA-N	n.a.	n.a.	11786639	588.42	-5.975	6.267	8.072	4.0	2.0	66.76	5.0	6.0	InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10-/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1	NIKLINODNHPPMX-JPXCXHODSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C\c3ccc(c(c3)O)O)[C@@H]12
NPC141350	NEWKLHOVKBSDRY-WWMCTFGTSA-N	n.a.	CHEMBL1081238	44612900	366.17	-3.043	0.573	0.484	7.0	3.0	121.13	0.0	4.0	InChI=1S/C19H26O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7-15,20-23H,1-4H3/t7-,8+,9-,10-,11-,12+,13-,14-,15-,18+,19+/m1/s1	NEWKLHOVKBSDRY-WWMCTFGTSA-N	O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)[C@@H]2O)C)[C@H]3C
NPC141353	\N	2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one	CHEMBL444810	87371	186.08	-2.773	2.168	2.181	3.0	2.0	44.89	0.0	3.0	InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)	FZHZQHNKCPJTNQ-UHFFFAOYSA-N	c1ccc2c(c1)c1CCN=C(c1[nH]2)O
NPC141357	CGQIQSHSLSNQMC-UHFFFAOYSA-N	n.a.	n.a.	21270126	282.05	-4.093	2.802	3.116	5.0	1.0	68.9	1.0	4.0	InChI=1S/C16H10O5/c17-10-3-1-9(2-4-10)12-7-19-13-6-15-14(20-8-21-15)5-11(13)16(12)18/h1-7,17H,8H2	CGQIQSHSLSNQMC-UHFFFAOYSA-N	c1cc(ccc1c1coc2cc3c(cc2c1=O)OCO3)O
NPC141361	GXGXWRLHAFJILU-HFTQNTAESA-N	n.a.	n.a.	n.a.	536.3	-3.691	2.429	2.185	9.0	6.0	152.98	4.0	6.0	InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)26(37-15)38-17-5-10-28(14-30)16(13-17)3-4-21-20(28)6-9-27(2)19(7-11-29(21,27)35)18-8-12-36-25(18)34/h8,15-17,19-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16-,17-,19+,20-,21-,22+,23+,24-,26+,27+,28+,29-/m0/s1	GXGXWRLHAFJILU-HFTQNTAESA-N	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]1CC[C@@]2(CO)[C@@H](CC[C@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CCOC2=O)C1)O)O)O
NPC141368	Hemigossypol	2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde	CHEMBL2271696	115300	260.1	-3.812	2.654	4.15	4.0	3.0	77.76	2.0	2.0	InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3	WWHRTLINNBKCGL-UHFFFAOYSA-N	O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(C)C
NPC141371	JLNNQCUATONMIT-AWEZNQCLSA-N	n.a.	n.a.	11231515	287.12	-1.888	1.338	1.648	5.0	0.0	63.68	6.0	2.0	InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3/t14-/m0/s1	JLNNQCUATONMIT-AWEZNQCLSA-N	CC(=O)O[C@H]1C=CC(=O)N(C1)C(=O)CCc1ccccc1
NPC141378	BFSRJRKZZSIEFP-LOXDOLLQSA-N	n.a.	n.a.	15385431	438.35	-6.327	4.891	6.678	2.0	0.0	26.3	0.0	6.0	InChI=1S/C30H46O2/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-20-25(3,4)23(31)10-11-26(20,5)21(27)9-13-30(28,32-19-29)22(29)18-24/h9,13,20-22H,8,10-12,14-19H2,1-7H3/t20-,21+,22+,26-,27+,28-,29+,30-/m0/s1	BFSRJRKZZSIEFP-LOXDOLLQSA-N	CC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)C(=O)CC[C@]6(C)[C@H]5C=C[C@@]4([C@@H]3C1)OC2
NPC141385	Spiganthine	n.a.	CHEMBL463332	12041874	509.23	-2.891	0.179	1.172	11.0	8.0	192.93	5.0	7.0	InChI=1S/C25H35NO10/c1-12(2)22(32)17(35-16(29)14-6-8-26-9-14)23(33)19(11-27)10-21(31)18(22,4)25(23,34)24(36-21)15(28)13(3)5-7-20(19,24)30/h6,8-9,12-13,15,17,26-28,30-34H,5,7,10-11H2,1-4H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1	CAJJMEFYDCCPAX-SFEDZAPPSA-N	CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@]1(C)[C@@]2([C@]1([C@@H]([C@@H](C)CC[C@]31O)O)O4)O)O)CO)O)OC(=O)c1cc[nH]c1)O
NPC141398	RYFHYCKSQZIIID-TWZBKPIQSA-N	n.a.	n.a.	10624639	482.23	-4.549	1.883	3.076	7.0	3.0	121.13	0.0	6.0	InChI=1S/C28H34O7/c1-13-15(3)28(35-23(13)32)22(31)14(2)17-8-9-18-16-11-21(30)26(33)10-6-7-20(29)25(26,5)19(16)12-27(28,34)24(17,18)4/h6-7,16,18-19,21,30,33-34H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26-,27+,28-/m0/s1	RYFHYCKSQZIIID-TWZBKPIQSA-N	CC1=C(C)[C@@]2(C(=O)C(=C3CC[C@H]4[C@@H]5C[C@H]([C@]6(CC=CC(=O)[C@]6(C)[C@H]5C[C@]2([C@]34C)O)O)O)C)OC1=O
NPC14141	Butyrolactone Ii	methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate	CHEMBL3753562	10405953	356.09	-3.631	1.96	2.226	7.0	2.0	110.13	5.0	3.0	InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m1/s1	AEKPZNDJHWFONI-LJQANCHMSA-N	COC(=O)[C@@]1(Cc2ccc(cc2)O)C(=C(C(=O)O1)O)c1ccc(cc1)O
NPC141411	LOBSTWNCPNNOKH-NDENLUEZSA-N	n.a.	n.a.	5319870	404.2	-6.357	3.109	4.516	4.0	2.0	74.6	5.0	4.0	InChI=1S/C26H28O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-12,27-28H,4-9,13H2,1-3H3/b20-12-	LOBSTWNCPNNOKH-NDENLUEZSA-N	Cc1cc2C/C(=C/c3cc4CCC(=O)c4c(C)c3CCO)/C(=O)c2c(C)c1CCO
NPC141412	KTNIBESDCOWAIO-HUNAXSKASA-N	n.a.	n.a.	n.a.	612.37	-5.668	4.38	4.914	8.0	3.0	114.68	2.0	5.0	InChI=1S/C36H52O8/c1-20(2)13-24(6)33-25(7)30(37)18-35(44-33)17-27-16-26(43-35)12-11-22(4)14-21(3)9-8-10-31-36(40)28(34(39)42-27)15-23(5)32(38)29(36)19-41-31/h8-11,13,15,20-21,25-30,32-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8+,22-11+,24-13+,31-10-/t21-,25-,26+,27+,28-,29+,30+,32+,33+,35-,36+/m0/s1	KTNIBESDCOWAIO-HUNAXSKASA-N	CC(C)/C=C(\C)/[C@@H]1[C@@H](C)[C@@H](C[C@]2(C[C@H]3C[C@@H](C/C=C(\C)/C[C@@H](C)/C=C/C=C\4/[C@]5([C@@H](C=C(C)[C@H]([C@H]5CO4)O)C(=O)O3)O)O2)O1)O
NPC141414	LVPHJFOILPDRBN-PVTPHBDQSA-N	n.a.	n.a.	n.a.	708.28	-4.548	1.517	2.645	13.0	2.0	189.03	11.0	8.0	InChI=1S/C38H44O13/c1-8-15(2)31(42)49-14-36(45)22-9-20(22)34(5)24(36)11-19-18(13-48-17(4)39)33(44)50-38(19)25(34)12-37(51-46)23-10-21(23)35(6)29(37)27(38)26(28(40)30(35)41)16(3)32(43)47-7/h8,20-25,30,41,45-46H,9-14H2,1-7H3/b15-8+,26-16-/t20-,21-,22+,23+,24-,25+,30+,34+,35+,36+,37+,38+/m1/s1	LVPHJFOILPDRBN-PVTPHBDQSA-N	C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(COC(=O)C)C(=O)O[C@@]31[C@H]2C[C@@]1([C@H]2C[C@H]2[C@@]2(C)C1=C3/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]2O)OO)O
NPC14142	WHUDNFJAKJGKBT-LOIXOFCESA-N	n.a.	n.a.	134707	252.17	-2.441	1.817	2.917	3.0	2.0	57.53	2.0	2.0	InChI=1S/C15H24O3/c1-10-5-4-6-12(13(16)17)15(10)8-7-11(9-15)14(2,3)18/h6,10-11,18H,4-5,7-9H2,1-3H3,(H,16,17)/t10?,11-,15?/m1/s1	WHUDNFJAKJGKBT-LOIXOFCESA-N	CC1CCC=C(C(=O)O)C21CC[C@H](C2)C(C)(C)O
NPC141425	RHIHSDUDMFNGPU-YIGDDFTASA-N	n.a.	n.a.	n.a.	930.45	-3.034	0.632	1.387	20.0	11.0	313.44	11.0	8.0	InChI=1S/C45H70O20/c1-17(48)23-8-9-24-22-7-6-20-14-21(10-12-44(20,4)25(22)11-13-45(23,24)5)60-43-39(65-40-34(55)31(52)28(49)18(2)58-40)38(30(51)27(16-47)62-43)64-41-36(57)33(54)37(19(3)59-41)63-42-35(56)32(53)29(50)26(15-46)61-42/h6,8,18-19,21-22,24-43,46-47,49-57H,7,9-16H2,1-5H3/t18-,19-,21+,22-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39-,40+,41+,42+,43-,44-,45-/m0/s1	RHIHSDUDMFNGPU-YIGDDFTASA-N	CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC141427	NSZHWQBEXCKKNP-RLDBXBKXSA-N	n.a.	n.a.	n.a.	1362.63	-2.246	-0.2	-1.912	33.0	20.0	524.59	20.0	11.0	InChI=1S/C61H102O33/c1-21(18-82-53-46(78)42(74)39(71)32(14-62)86-53)7-10-61(81)22(2)36-31(94-61)12-26-24-6-5-23-11-30(27(66)13-60(23,4)25(24)8-9-59(26,36)3)85-56-47(79)43(75)49(35(17-65)89-56)90-58-52(51(41(73)34(16-64)88-58)92-55-45(77)38(70)29(68)20-84-55)93-57-48(80)50(40(72)33(15-63)87-57)91-54-44(76)37(69)28(67)19-83-54/h21-58,62-81H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+,55+,56-,57+,58+,59+,60+,61-/m1/s1	NSZHWQBEXCKKNP-RLDBXBKXSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H]([C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC141433	Sansevierin A	n.a.	CHEMBL505827	11297159	738.42	-3.66	2.442	2.391	13.0	7.0	196.99	5.0	8.0	InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-25(52-39)14-23-27-22(8-10-38(23,28)5)37(4)9-7-21(12-20(37)13-24(27)41)49-36-34(32(45)30(43)26(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h13,17-19,21-36,40-46H,6-12,14-16H2,1-5H3/t17-,18+,19+,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1	URNUXDFCHWVPIM-SKCSWGLRSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@H]([C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)O)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC14144	(2S,3R,4S,5R,6R)-6-(Methoxymethyl)Oxane-2,3,4,5-Tetrol	(2S,3R,4S,5R,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol	CHEMBL14117	44269524	194.08	-0.011	-1.949	-1.781	6.0	4.0	99.38	2.0	1.0	InChI=1S/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1	QWJKEQVWXSYDJA-PZRMXXKTSA-N	COC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O
NPC141440	YEISBJOTHHFANE-NJVUAGGXSA-N	n.a.	CHEMBL1976572	375117	329.13	-2.934	1.218	1.709	6.0	0.0	57.23	1.0	5.0	InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1	YEISBJOTHHFANE-NJVUAGGXSA-N	CN1C[C@H]2[C@@]3(C=C[C@H](C[C@H]13)OC)c1cc3c(cc1C(=O)O2)OCO3
NPC141447	12,23-Dihydroxy-11Alpha-Methoxyurs-12-En-3-One	(4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one	CHEMBL1783829	44235900	486.37	-4.294	4.438	5.118	4.0	1.0	63.6	2.0	5.0	InChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h18-20,22,25-26,32,34H,9-17H2,1-8H3/t18-,19+,20-,22+,25-,26-,27-,28+,29+,30-,31-/m1/s1	YPWRVIJLRQKSJU-MMACHFKXSA-N	CO[C@@H]1C(=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)[C@@]([C@@H]1CC2)(C)CO)C)C)O
NPC141461	ARVGMISWLZPBCH-XHVHEOSNSA-N	n.a.	n.a.	5283634	412.37	-6.7	6.531	7.088	1.0	1.0	20.23	6.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1	ARVGMISWLZPBCH-XHVHEOSNSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC141464	PQVLWVOSCRPJHS-ZJWOIPNTSA-N	n.a.	n.a.	n.a.	294.15	-2.596	2.51	1.537	5.0	1.0	72.83	2.0	3.0	InChI=1S/C16H22O5/c1-7-6-12-13(8(2)16(19)21-12)15(20-9(3)17)14-10(7)4-5-11(14)18/h7,10-15,18H,2,4-6H2,1,3H3/t7-,10+,11+,12+,13-,14+,15+/m1/s1	PQVLWVOSCRPJHS-ZJWOIPNTSA-N	C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@H]2[C@H]1CC[C@@H]2O)OC(=O)C
NPC141466	SPUFXPFDJYNCFD-USBIDYFYSA-N	n.a.	n.a.	44259174	772.21	-3.105	-0.417	-1.331	21.0	13.0	348.58	9.0	6.0	InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9?,16?,17?,19-,20-,21+,23-,24-,25?,26?,27?,28?,31+,32+,33-/m0/s1	SPUFXPFDJYNCFD-USBIDYFYSA-N	CC1[C@@H]([C@@H](C([C@H](OCC2[C@H](C(C([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O[C@H]2C([C@H]([C@H](C(CO)O2)O)O)O)O)O)O)O)O1)O)O)O
NPC141469	NKKNXGRSBVQXTN-AATRIKPKSA-N	n.a.	n.a.	91746443	184.15	-3.599	3.909	3.699	2.0	0.0	26.3	7.0	0.0	InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+	NKKNXGRSBVQXTN-AATRIKPKSA-N	CC/C=C/CC(=O)OCCC(C)C
NPC141474	DDEGRJFTMSAWOG-UHFFFAOYSA-N	n.a.	n.a.	53754059	117.08	0.726	0.535	-0.143	3.0	0.0	21.7	2.0	1.0	InChI=1S/C5H11NO2/c1-2-3-6-7-4-5-8-6/h2-5H2,1H3	DDEGRJFTMSAWOG-UHFFFAOYSA-N	CCCN1OCCO1
NPC14148	PSPHEZYRWQNMDW-JDRKPRMKSA-N	n.a.	n.a.	11801290	576.27	-3.458	3.767	6.582	8.0	1.0	108.36	6.0	7.0	InChI=1S/C34H40O8/c1-17(2)9-10-20-27-19(12-13-31(4,5)40-27)25(36)23-26(37)24-29(39-8)21-15-22-32(6,7)42-33(30(21)38,14-11-18(3)16-35)34(22,24)41-28(20)23/h9,11-13,16,21-22,24,29,36H,10,14-15H2,1-8H3/b18-11+/t21-,22-,24+,29-,33-,34-/m0/s1	PSPHEZYRWQNMDW-JDRKPRMKSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)[C@@H]3[C@H]([C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(\C)/C=O)(C4=O)[C@@]35Oc12)OC)O)C
NPC141481	Diolein	[(2S)-3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate	CHEMBL57517	6505653	620.54	-5.873	5.821	11.854	5.0	1.0	72.83	36.0	0.0	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+/t37-/m0/s1	AFSHUZFNMVJNKX-BIJVAZSDSA-N	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)CO
NPC141490	TURTULDFIIAPTC-GPGNZJCNSA-N	n.a.	n.a.	n.a.	1107.7	-3.471	1.543	3.394	15.0	6.0	209.99	14.0	5.0	InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13-,20+,26-,27-,30+,31+/m1/s1	TURTULDFIIAPTC-GPGNZJCNSA-N	COC1=C([C@H]([C@]2(C=C1Br)CC(=NO2)C(=O)NC[C@H](COc1c(cc(cc1Br)[C@H](CNC(=O)C1=NO[C@@]2(C=C(C(=C([C@H]2O)Br)OC)Br)C1)O)Br)O)O)Br
NPC141497	Garcihombronane J	methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate	CHEMBL469420	11670274	484.36	-4.081	4.216	5.854	4.0	1.0	63.6	7.0	4.0	InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25+,26-,29-,30-,31+/m1/s1	QIMIUNGNQNMMLJ-NDWGWJLQSA-N	C[C@H](CC(=O)C[C@@H](C)C(=O)OC)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](CC[C@]4(C)C3=CC[C@]12C)O
NPC141504	IPQLJRZESJFSPV-UHFFFAOYSA-N	n.a.	n.a.	n.a.	496.13	-5.378	3.371	5.92	9.0	4.0	133.87	6.0	6.0	InChI=1S/C28H20N2O7/c1-35-14-7-8-16-17-9-13(12-31)26(32)23(24(17)30-20(16)10-14)22-21(37-28(34)36-2)11-18-15-5-3-4-6-19(15)29-25(18)27(22)33/h3-12,29-30,32-33H,1-2H3	IPQLJRZESJFSPV-UHFFFAOYSA-N	COc1ccc2c3cc(C=O)c(c(c4c(cc5c6ccccc6[nH]c5c4O)OC(=O)OC)c3[nH]c2c1)O
NPC141509	DSLZVSRJTYRBFB-ZNIBRBMXSA-N	n.a.	n.a.	11988274	210.04	-0.157	-1.979	-2.555	8.0	6.0	155.52	5.0	0.0	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1	DSLZVSRJTYRBFB-ZNIBRBMXSA-N	[C@@H]([C@H]([C@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
NPC14151	Lecheronol B	(1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one	CHEMBL466164	3008606	318.22	-3.866	2.234	2.036	3.0	2.0	57.53	2.0	3.0	InChI=1S/C20H30O3/c1-5-18(2)11-13-6-7-15-19(3,14(13)10-17(18)23)9-8-16(22)20(15,4)12-21/h5,11,14-15,17,21,23H,1,6-10,12H2,2-4H3/t14-,15+,17+,18-,19-,20-/m0/s1	JIBFELDYWDCIJI-GJRGARDJSA-N	C=C[C@@]1(C)C=C2CC[C@@H]3[C@@]([C@H]2C[C@H]1O)(C)CCC(=O)[C@@]3(C)CO
NPC141513	GFJIQNADMLPFOW-UMVBOHGHSA-N	n.a.	n.a.	20057139	222.2	-2.745	3.782	4.011	1.0	1.0	20.23	3.0	1.0	InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13-,15-/m1/s1	GFJIQNADMLPFOW-UMVBOHGHSA-N	C=C[C@]1(C)CC[C@H](C[C@@H]1C(=C)C)C(C)(C)O
NPC141516	ZFYYMSQQUPRMFY-IZUUDHNCSA-N	n.a.	n.a.	70699388	1078.59	-3.404	2.268	1.835	22.0	12.0	335.06	19.0	8.0	InChI=1S/C53H90O22/c1-8-29-33(75-53(6,66-7)16-11-24(2)23-67-48-44(64)43(63)40(60)35(21-55)71-48)18-31-28-10-9-26-17-27(12-14-51(26,4)30(28)13-15-52(29,31)5)69-50-47(74-49-45(65)42(62)38(58)25(3)68-49)46(41(61)36(22-56)72-50)73-37-19-32(57)39(59)34(20-54)70-37/h9,24-25,27-50,54-65H,8,10-23H2,1-7H3/t24-,25?,27+,28-,29+,30+,31+,32-,33+,34?,35?,36?,37+,38+,39+,40-,41-,42?,43+,44?,45+,46+,47?,48-,49+,50-,51+,52-,53+/m1/s1	ZFYYMSQQUPRMFY-IZUUDHNCSA-N	CC[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O[C@H]1C[C@H]([C@@H](C(CO)O1)O)O)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O)O[C@@](C)(CC[C@@H](C)CO[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)OC
NPC14152	MDZVTKOPDGCETA-HXUWFJFHSA-N	n.a.	n.a.	n.a.	464.26	-4.202	4.245	7.652	5.0	3.0	86.99	11.0	2.0	InChI=1S/C29H36O5/c1-17(2)11-13-20(19(5)6)16-24-28(33)25(26(31)21-9-8-10-22(30)15-21)27(32)23(29(24)34-7)14-12-18(3)4/h8-10,12,15,20,30,32-33H,1,5,11,13-14,16H2,2-4,6-7H3/t20-/m1/s1	MDZVTKOPDGCETA-HXUWFJFHSA-N	C=C(C)CC[C@H](Cc1c(c(C(=O)c2cccc(c2)O)c(c(CC=C(C)C)c1OC)O)O)C(=C)C
NPC141523	(E)-3-(2-Hydroxyphenyl)-1-Phenylprop-2-En-1-One	(E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one	CHEMBL147067	5367146	224.08	-3.487	3.188	3.303	2.0	1.0	37.3	3.0	2.0	InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+	UDOOPSJCRMKSGL-ZHACJKMWSA-N	O=C(c1ccccc1)/C=C/c1ccccc1O
NPC141526	JCVFDMOXFXJTSJ-ARJAWSKDSA-N	n.a.	n.a.	5317556	363.13	-3.258	0.925	0.852	8.0	2.0	100.99	2.0	5.0	InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3-	JCVFDMOXFXJTSJ-ARJAWSKDSA-N	C1COC(=O)/C(=C\N)/C1=O
NPC141529	YRXTUYZHIHAYPF-LHSJRXKWSA-N	n.a.	n.a.	52326161	388.19	-4.171	3.538	3.611	6.0	1.0	66.38	10.0	2.0	InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3/t14-,21+/m0/s1	YRXTUYZHIHAYPF-LHSJRXKWSA-N	C=CCc1cc(c(c(c1)OC)O[C@@H](C)[C@H](c1ccc(c(c1)OC)O)OC)OC
NPC141538	Ceramicines C	n.a.	CHEMBL457713	42609929	492.25	-4.882	3.125	3.483	6.0	1.0	85.97	4.0	6.0	InChI=1S/C30H36O6/c1-16(2)26(33)36-22-13-20-29(5,19-8-7-18(28(19,22)4)17-10-12-34-14-17)25(32)23-24-27(3,15-35-23)11-9-21(31)30(20,24)6/h8-12,14,18,20,22-25,32H,1,7,13,15H2,2-6H3/t18-,20-,22-,23+,24-,25+,27-,28-,29-,30-/m0/s1	KVENECVQNDUZLK-GAEFUUMCSA-N	C=C(C)C(=O)O[C@H]1C[C@H]2[C@](C)(C3=CC[C@@H](c4ccoc4)[C@]13C)[C@@H]([C@H]1[C@H]3[C@@](C)(C=CC(=O)[C@]23C)CO1)O
NPC141549	Euxanthone	2,7-dihydroxyxanthen-9-one	CHEMBL448874	2836049	228.04	-3.477	2.465	2.523	4.0	2.0	70.67	0.0	3.0	InChI=1S/C13H8O4/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)17-11/h1-6,14-15H	JXMFQSCZNDSWSX-UHFFFAOYSA-N	Oc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)O
NPC141550	HIRWMGZVIYIRJM-HXMOASODSA-N	n.a.	n.a.	102148697	610.15	-4.274	-0.264	-0.178	16.0	9.0	258.43	7.0	5.0	InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16-,18+,19-,21+,22-,23-,26+,27+/m1/s1	HIRWMGZVIYIRJM-HXMOASODSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC141552	YQQUILZPDYJDQJ-RNDSKEHMSA-N	n.a.	n.a.	10509987	906.27	-3.605	3.837	8.312	12.0	10.0	220.76	5.0	12.0	InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53+,54+,55-,56-/m1/s1	YQQUILZPDYJDQJ-RNDSKEHMSA-N	c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@H]2c3c(cc(cc3O[C@@H]2c2ccc(cc2)O)O)[C@H]1[C@@H]1c2cc(cc3c2[C@H](c2cc(cc(c2[C@H]1c1ccc(cc1)O)O)O)[C@@H](c1ccc(cc1)O)O3)O)O
NPC141554	XXFUPXULZIGGDJ-DVOMOZLQSA-N	n.a.	n.a.	n.a.	316.09	-4.344	2.696	2.416	6.0	2.0	85.22	3.0	3.0	InChI=1S/C16H24N2/c1-12-4-2-5-13-7-9-18-16(11-13)14-6-3-8-17-15(14)10-12/h3,6,8,12-13,16,18H,2,4-5,7,9-11H2,1H3/p+1/t12-,13+,16-/m1/s1	XXFUPXULZIGGDJ-DVOMOZLQSA-N	C[C@@H]1CCC[C@H]2CCN[C@H](C2)c2ccc[nH+]c2C1
NPC141555	YLTGFGDODHXMFB-UHFFFAOYSA-N	n.a.	n.a.	95693	166.06	-1.518	1.385	1.21	3.0	1.0	46.53	2.0	1.0	InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3	YLTGFGDODHXMFB-UHFFFAOYSA-N	CC(=O)c1ccc(c(c1)O)OC
NPC141557	ZMGJTNFRUOIVTB-YCPHGPKFSA-N	n.a.	n.a.	n.a.	314.19	-2.267	0.281	2.62	3.0	1.0	54.37	0.0	3.0	InChI=1S/C20H26O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h10,13-14,16,21H,1,5-9H2,2-4H3/t13-,14+,16+/m1/s1	ZMGJTNFRUOIVTB-YCPHGPKFSA-N	C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](C(=C[C@H](C1)O)C)C3=O)C2(C)C
NPC141569	[(2S,3R,4R,5S)-4-(Hydroxymethyl)-2,5-Bis(7-Methoxy-1,3-Benzodioxol-5-Yl)Oxolan-3-Yl]Methyl Acetate	[(2S,3R,4R,5S)-4-(hydroxymethyl)-2,5-bis(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate	CHEMBL516538	11712580	474.15	-4.495	2.995	2.666	10.0	1.0	111.14	8.0	5.0	InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21+,22+/m0/s1	YPQDTAINIDFHAR-RZTYQLBFSA-N	CC(=O)OC[C@H]1[C@H](CO)[C@@H](c2cc(c3c(c2)OCO3)OC)O[C@@H]1c1cc(c2c(c1)OCO2)OC
NPC141573	ZROGCCBNZBKLEL-AMNHTRGSSA-N	n.a.	n.a.	16077448	450.12	-3.995	0.647	0.637	11.0	7.0	186.37	3.0	4.0	InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21+/m1/s1	ZROGCCBNZBKLEL-AMNHTRGSSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1C(=O)c2c(cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O)O)O)O)O
NPC141574	6,6'-Methoxygossypol	7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde	CHEMBL112743	375713	546.23	-3.69	3.315	7.382	8.0	4.0	133.52	7.0	4.0	InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3	OUHOXIPLBJIWEG-UHFFFAOYSA-N	O=Cc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)OC)O)C(C)C
NPC141577	DGNUDTLXTAPNCX-VFQIHVJYSA-N	n.a.	n.a.	n.a.	440.13	-2.269	0.082	0.724	11.0	4.0	161.21	5.0	5.0	InChI=1S/C20H24O11/c1-2-7-15-20(31-17(7)26)4-3-8-9(6-27-18(29-15)11(8)20)16(25)30-19-14(24)13(23)12(22)10(5-21)28-19/h3-4,6-8,10-15,18-19,21-24H,2,5H2,1H3/t7-,8+,10+,11+,12+,13-,14+,15-,18+,19-,20-/m0/s1	DGNUDTLXTAPNCX-VFQIHVJYSA-N	CC[C@H]1[C@H]2[C@@]3(C=C[C@@H]4C(=CO[C@@H]([C@H]34)O2)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)OC1=O
NPC141600	Bunkankasaponin C	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid	CHEMBL2058436	70686384	1156.57	-2.968	1.137	1.809	24.0	11.0	373.88	17.0	8.0	InChI=1S/C57H88O24/c1-12-24(2)48(72)78-42-40(68)50(74-25(3)41(42)75-27(5)61)81-46-45(69)57(23-73-26(4)60)29(19-52(46,6)7)28-13-14-32-53(8)17-16-34(54(9,22-59)31(53)15-18-55(32,10)56(28,11)20-33(57)62)77-51-44(38(66)37(65)43(79-51)47(70)71)80-49-39(67)36(64)35(63)30(21-58)76-49/h12-13,25,29-46,49-51,58-59,62-69H,14-23H2,1-11H3,(H,70,71)/b24-12-/t25-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45+,46+,49+,50+,51-,53+,54-,55-,56-,57+/m1/s1	IVSFMFJFDSBDNT-AMINRDCGSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=C\C)/C)OC(=O)C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC141607	(R)-5-Hydroxy-1,7-Diphenylheptan-3-One	(5R)-5-hydroxy-1,7-diphenylheptan-3-one	CHEMBL594066	46213118	282.16	-4.096	3.205	3.064	2.0	1.0	37.3	8.0	2.0	InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1	CCNKTMMNRPJQHV-GOSISDBHSA-N	c1ccc(cc1)CC[C@H](CC(=O)CCc1ccccc1)O
NPC141611	MBRLTLPMVMFRTJ-BQYQJAHWSA-N	n.a.	n.a.	5463875	170.13	-3.027	2.975	3.091	2.0	0.0	26.3	7.0	0.0	InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7+	MBRLTLPMVMFRTJ-BQYQJAHWSA-N	CCCCC/C=C/COC(=O)C
NPC141612	TXDUTHBFYKGSAH-SFHVURJKSA-N	n.a.	CHEMBL463165	442088	303.14	-5.435	3.221	3.106	4.0	1.0	39.34	0.0	5.0	InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1	TXDUTHBFYKGSAH-SFHVURJKSA-N	CN1c2ccccc2C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]12
NPC141614	HQWJZHVIHPJUEI-WCJWOITNSA-N	n.a.	n.a.	n.a.	666.21	-5.785	4.135	6.019	6.0	2.0	77.38	4.0	4.0	InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,27-,28-,29-,30-/m1/s1	HQWJZHVIHPJUEI-WCJWOITNSA-N	CC1(C)[C@@H](CC[C@](C)([C@H](CC[C@](C)([C@H]2CC[C@H]3[C@@](C)(CC[C@H]4[C@@](C)(CC[C@H](C(C)(C)O4)Br)O3)O2)O)O1)O)Br
NPC141626	XQVQOVDNWBXCHM-DYXLYQQMSA-N	n.a.	n.a.	10745353	556.18	-2.845	0.792	1.064	14.0	0.0	176.26	16.0	2.0	InChI=1S/C25H32O14/c1-7-16-17(8-9-26)18(23(31)32-6)10-34-24(16)39-25-22(37-15(5)30)21(36-14(4)29)20(35-13(3)28)19(38-25)11-33-12(2)27/h7,9-10,16-17,19-22,24-25H,1,8,11H2,2-6H3/t16-,17+,19-,20-,21+,22-,24+,25+/m1/s1	XQVQOVDNWBXCHM-DYXLYQQMSA-N	C=C[C@@H]1[C@H](CC=O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
NPC141631	RIYXZIMMUILXAQ-UHFFFAOYSA-N	n.a.	n.a.	11291989	344.15	-1.511	0.533	0.236	8.0	4.0	125.68	4.0	3.0	InChI=1S/C21H18O7/c1-23-17-7-11-5-13(21(22)28-15(11)10-20(17)26-4)16-6-12-8-18(24-2)19(25-3)9-14(12)27-16/h5-10H,1-4H3	RIYXZIMMUILXAQ-UHFFFAOYSA-N	COc1cc2cc(c3cc4cc(c(cc4o3)OC)OC)c(=O)oc2cc1OC
NPC141645	OVSQVDMCBVZWGM-QSOFNFLRSA-M	n.a.	n.a.	25203368	464.1	-4.033	-0.005	0.225	12.0	8.0	210.51	4.0	4.0	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1	OVSQVDMCBVZWGM-QSOFNFLRSA-M	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)[O-])O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC141647	MBGBQHRAJPLAPN-YLVWQWGVSA-N	n.a.	n.a.	101103994	680.2	-4.228	3.895	6.807	9.0	8.0	171.07	4.0	9.0	InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37+,40-,42-/m0/s1	MBGBQHRAJPLAPN-YLVWQWGVSA-N	c1cc(ccc1[C@H]1[C@H](c2cc(cc(c2)O)O)c2c(cc3c4[C@@H](c5cc(cc(c5[C@H](c5ccc(cc5)O)[C@H]1c24)O)O)[C@H](c1ccc(cc1)O)O3)O)O
NPC141650	OGBLTDAGYQWRIK-QLYXZYETSA-N	n.a.	n.a.	n.a.	670.42	-3.903	6.368	9.247	6.0	2.0	108.74	14.0	3.0	InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-45,47H,11-12,15-16,19,23-24,26H2,1-10H3/b30-17+,31-22+/t33-,42+,43-/m1/s1	OGBLTDAGYQWRIK-QLYXZYETSA-N	CC(=CCC/C(=C/C[C@@H]1C[C@@]2(C/C=C(\C)/CCC=C(C)C)C(=C(C(=O)c3ccc(c(c3)O)O)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C)O)/C)C
NPC141659	FRMCCTDTYSRUBE-ARUSPNSKSA-N	n.a.	n.a.	13854258	220.18	-4.41	4.524	4.444	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,15-/m0/s1	FRMCCTDTYSRUBE-ARUSPNSKSA-N	C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)C2(C)C
NPC14166	HINAOCRDJFBYGD-SCZZXKLOSA-N	n.a.	n.a.	10877186	138.14	-4.349	3.874	4.333	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3/t8-,10+/m1/s1	HINAOCRDJFBYGD-SCZZXKLOSA-N	CC1(C)C[C@@]2(C)CC[C@@H]1C2
NPC141690	JPUPMIVLDVVGIE-DXOBHMFTSA-N	n.a.	n.a.	23642608	486.0	-3.61	0.286	0.305	8.0	2.0	115.22	0.0	7.0	InChI=1S/C18H18N2O6S4/c21-7-1-9-13(23)11-5(7)3-17(29-27-9)15(25)20-12-6-4-18(20,16(26)19(11)17)30-28-10(14(12)24)2-8(6)22/h5-6,9-14,23-24H,1-4H2/t5-,6-,9+,10+,11-,12-,13-,14-,17+,18+/m0/s1	JPUPMIVLDVVGIE-DXOBHMFTSA-N	C1C(=O)[C@@H]2C[C@@]34C(=O)N5[C@H]6[C@H]7C[C@]5(C(=O)N3[C@@H]2[C@H]([C@@H]1SS4)O)SS[C@H](CC7=O)[C@@H]6O
NPC141699	2-(4-Methylcyclohex-3-En-1-Yl)Propan-2-Yl Acetate	2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate	CHEMBL3183581	111037	196.15	-2.946	2.936	4.019	2.0	0.0	26.3	3.0	1.0	InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3	IGODOXYLBBXFDW-UHFFFAOYSA-N	CC1=CCC(CC1)C(C)(C)OC(=O)C
NPC141700	IZUDZNKPPXKFJY-WYXLLBPZSA-N	n.a.	n.a.	n.a.	684.26	-3.588	-0.026	0.586	16.0	7.0	248.2	8.0	6.0	InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14+,15+,16-,18+,19-,20+,21-,22-,23-,24-,25-,26+,28+,30+,31-,32+/m1/s1	IZUDZNKPPXKFJY-WYXLLBPZSA-N	CC(=CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@]2(C)[C@H](C[C@H]3OC1=O)C(=C[C@@H]([C@H]2O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C)O)O)C(=O)OC)C
NPC141702	BKLIAINBCQPSOV-HGKXYCPESA-N	n.a.	n.a.	n.a.	426.39	-6.049	5.555	7.839	1.0	1.0	20.23	4.0	4.0	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9,11,20-22,25-26,31H,10,12-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1	BKLIAINBCQPSOV-HGKXYCPESA-N	CC(C)CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)O
NPC141704	DPDJXXJPURMWEU-UHFFFAOYSA-N	n.a.	n.a.	85846875	304.07	-5.241	2.937	3.347	4.0	2.0	74.6	1.0	4.0	InChI=1S/C19H12O4/c20-14-7-5-11(8-15(14)21)13-6-4-10-2-1-3-12-9-16(22)19(23)18(13)17(10)12/h1-9,20-22H	DPDJXXJPURMWEU-UHFFFAOYSA-N	c1cc2ccc(c3ccc(c(c3)O)O)c3c2c(c1)C=C(C3=O)O
NPC141707	KKDUTGUFMQDATD-QIRZIZBZSA-N	n.a.	n.a.	n.a.	411.98	-5.345	4.112	4.843	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(17)13(2,3)15(9)6-5-14(4,18)11(16)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12+,14-,15-/m0/s1	KKDUTGUFMQDATD-QIRZIZBZSA-N	C=C1C[C@@H]([C@H](C(C)(C)[C@@]21CC[C@@](C)([C@H](C2)Br)Cl)Br)O
NPC141709	JQVANXRIXMMSKB-LXZIDKIQSA-N	n.a.	n.a.	53262755	422.25	-5.227	4.526	5.29	4.0	1.0	63.6	3.0	4.0	InChI=1S/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13+,17-14+/t18-,20-,21+,22-,23-,27+/m0/s1	JQVANXRIXMMSKB-LXZIDKIQSA-N	C/C/1=C\[C@H]2[C@H]([C@@H](C)C[C@@]2(C(=O)/C(=C/[C@@H]2[C@H](CC1)C2(C)C)/C)OC(=O)c1ccccc1)O
NPC141712	LBXRKDGNBSYDML-YEWWUXTCSA-N	n.a.	n.a.	11197829	296.24	-3.652	2.578	3.725	3.0	1.0	54.37	15.0	0.0	InChI=1S/C18H21NO4/c1-11(20)22-13-5-6-18-7-8-19(2)10-12-3-4-14(21)17(16(12)18)23-15(18)9-13/h3-6,13,15,21H,7-10H2,1-2H3/p+1/t13-,15-,18-/m0/s1	LBXRKDGNBSYDML-YEWWUXTCSA-N	CC(=O)O[C@H]1C=C[C@]23CC[NH+](C)Cc4ccc(c(c34)O[C@H]2C1)O
NPC141717	Gnetin C	5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol	CHEMBL1086500	21633857	454.14	-3.448	3.789	4.969	6.0	5.0	110.38	4.0	5.0	InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1	KVGHRSAHESCTFR-PDCCCBJGSA-N	Oc1ccc(cc1)/C=C/c1cc(O)c2c(c1)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O
NPC141718	FHOKVOIILRHONR-NOLKYRRZSA-N	n.a.	n.a.	11953915	780.47	-3.805	3.424	3.173	13.0	8.0	215.83	11.0	6.0	InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1	FHOKVOIILRHONR-NOLKYRRZSA-N	C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](C4(C)C)O)[C@]3(C)C(=O)C[C@]12C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC141724	PRUKRWUTUBERIO-IFPUPTAISA-N	n.a.	n.a.	3036133	648.17	-2.877	0.453	1.303	16.0	7.0	252.11	10.0	7.0	InChI=1S/C30H32O16/c1-27-8-29(23(38)22(27)37,10-42-24(39)12-4-16(32)20(35)17(33)5-12)46-30(27,45-28-6-13-7-41-26(18(13)28)44-9-28)11-43-25(40)14-2-3-15(31)21(36)19(14)34/h2-4,7,12,17,20,22-23,31-38H,5-6,8-11H2,1H3/t12?,17?,20?,22-,23-,27?,28-,29?,30+/m0/s1	PRUKRWUTUBERIO-IFPUPTAISA-N	CC12CC(COC(=O)C3C=C(C(C(C3)O)O)O)([C@H]([C@@H]1O)O)O[C@@]2(COC(=O)c1ccc(c(c1O)O)O)O[C@@]12Cc3coc(c23)OC1
NPC141733	WTDIRAZPDUAJEB-DJDQUYCGSA-N	n.a.	n.a.	51693032	431.34	-4.1	4.637	4.982	4.0	3.0	63.93	0.0	6.0	InChI=1S/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23)/p-1/t14-,16-,17+,20+,21+/m0/s1	WTDIRAZPDUAJEB-DJDQUYCGSA-N	C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC)CC(=O)[O-]
NPC141735	XMXZQPNIMGCMHC-DQNXERFOSA-N	n.a.	n.a.	102193487	498.3	-4.854	3.884	4.807	6.0	3.0	104.06	9.0	4.0	InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21-,22?,24+,25-,27+,29?,30+/m1/s1	XMXZQPNIMGCMHC-DQNXERFOSA-N	CCCCC/C=C/C=C/C(=O)O[C@H]1C(=CC23[C@H](C)CC4[C@H]([C@@H](C=C(CO)[C@H]([C@]13O)O)C2=O)C4(C)C)C
NPC141737	RPYYNECGOSGRFR-LSDHHAIUSA-N	n.a.	n.a.	10476498	407.21	-6.697	3.853	5.649	5.0	2.0	59.95	4.0	4.0	InChI=1S/C25H29NO4/c1-13-10-20(29-5)23-17(8-7-9-19(23)28-4)21(13)24-18(27)12-16-11-14(2)26-15(3)22(16)25(24)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/p+1/t14-,15+/m0/s1	RPYYNECGOSGRFR-LSDHHAIUSA-N	Cc1cc(c2c(cccc2OC)c1c1c(cc2C[C@H](C)[NH2+][C@H](C)c2c1OC)O)OC
NPC141739	Alprenolol	1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol	CHEMBL266195	2119	249.17	-2.521	2.736	2.866	3.0	2.0	41.49	8.0	1.0	InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3	PAZJSJFMUHDSTF-UHFFFAOYSA-N	C=CCc1ccccc1OCC(CNC(C)C)O
NPC141744	TVXISIJXIXGTQS-PNVPXRELSA-N	n.a.	n.a.	441918	868.48	-3.854	3.222	3.081	16.0	9.0	254.52	7.0	8.0	InChI=1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,42-,43+,44+,45+/m0/s1	TVXISIJXIXGTQS-PNVPXRELSA-N	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C(=O)O
NPC141762	JYFOSWJYZIVJPO-CBLPJQPBSA-N	n.a.	n.a.	98774697	330.1	-1.249	-0.591	-0.263	9.0	5.0	145.91	5.0	2.0	InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11-,12-,14-/m1/s1	JYFOSWJYZIVJPO-CBLPJQPBSA-N	COc1cc(ccc1O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC141765	Syringaresinol	4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol	CHEMBL361362	443023	418.16	-4.333	2.567	2.395	8.0	2.0	95.84	6.0	4.0	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1	KOWMJRJXZMEZLD-HCIHMXRSSA-N	COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O
NPC141768	RPLMLWBOUPDPQF-ILMGAKNWSA-N	n.a.	n.a.	11972375	500.17	-3.565	2.038	3.746	10.0	6.0	170.05	5.0	4.0	InChI=1S/C26H28O10/c1-11(2)4-9-15-16(28)10-17(29)18-20(31)25(36-26-22(33)21(32)19(30)12(3)34-26)23(35-24(15)18)13-5-7-14(27)8-6-13/h4-8,10,12,19,21-22,26-30,32-33H,9H2,1-3H3/t12-,19+,21+,22+,26-/m1/s1	RPLMLWBOUPDPQF-ILMGAKNWSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)O)oc12)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](C)O1)O)O)O)O)O)C
NPC141769	Timosaponin Aiii	n.a.	CHEMBL504012	15953793	740.43	-3.76	3.422	3.02	13.0	7.0	196.99	6.0	8.0	InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1	MMTWXUQMLQGAPC-YXOKLLKRSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)OC1
NPC14177	6-Hydroxy-7-Methylchromen-2-One	6-hydroxy-7-methylchromen-2-one	CHEMBL457962	850207	176.05	-2.261	1.492	1.708	3.0	1.0	50.44	0.0	2.0	InChI=1S/C10H8O3/c1-6-4-9-7(5-8(6)11)2-3-10(12)13-9/h2-5,11H,1H3	JSKYRABEGKTTPD-UHFFFAOYSA-N	O=c1ccc2c(o1)cc(c(c2)O)C
NPC141777	(-)-Camphene	(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane	CHEMBL506889	440966	136.13	-4.576	3.819	4.18	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1	CRPUJAZIXJMDBK-BDAKNGLRSA-N	C=C1[C@@H]2CC[C@@H](C2)C1(C)C
NPC141782	Totarol	(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol	CHEMBL487602	92783	286.23	-6.066	4.689	6.277	1.0	1.0	20.23	1.0	3.0	InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1	ZRVDANDJSTYELM-FXAWDEMLSA-N	CC(C)c1c2CC[C@H]3C(C)(C)CCC[C@]3(C)c2ccc1O
NPC141786	SBYTXIGNENTXRU-BUKDAAHCSA-N	n.a.	n.a.	101252066	428.2	-1.919	0.611	0.863	9.0	5.0	145.91	3.0	4.0	InChI=1S/C21H32O9/c1-8-4-5-21(3,27)14-11(6-10-9(2)19(26)30-18(10)13(8)14)28-20-17(25)16(24)15(23)12(7-22)29-20/h4,9-18,20,22-25,27H,5-7H2,1-3H3/t9-,10+,11+,12-,13-,14?,15-,16+,17-,18-,20-,21-/m1/s1	SBYTXIGNENTXRU-BUKDAAHCSA-N	CC1=CC[C@](C)(C2[C@H](C[C@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC141787	ZIRMNOUZKRFCMK-MPVQMCMSSA-N	n.a.	n.a.	n.a.	924.51	-4.106	2.557	3.268	17.0	8.0	260.59	10.0	8.0	InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+,41-,44-,45-,46+,47+,48+/m0/s1	ZIRMNOUZKRFCMK-MPVQMCMSSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]1[C@H]([C@@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(CC[C@@]32C)C(=O)O)[C@]1(C)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)C)O)O)O
NPC141791	2-Phenylethyl (Z)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate	2-phenylethyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL1397711	6603789	284.1	-3.402	3.553	3.395	4.0	2.0	66.76	6.0	2.0	InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7-	SWUARLUWKZWEBQ-CLFYSBASSA-N	O=C(/C=C\c1ccc(c(c1)O)O)OCCc1ccccc1
NPC141795	VYELCIXMHUBNAL-UHFFFAOYSA-N	n.a.	n.a.	471687	422.17	-3.004	2.957	6.158	6.0	4.0	111.13	5.0	3.0	InChI=1S/C25H26O6/c1-13(2)5-8-17-22(28)18(9-6-14(3)4)25-21(23(17)29)24(30)19(12-31-25)16-10-7-15(26)11-20(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3	VYELCIXMHUBNAL-UHFFFAOYSA-N	CC(=CCc1c(c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)O)C
NPC141799	LUEWUZLMQUOBSB-DNXDXYRESA-N	n.a.	n.a.	n.a.	666.22	-0.428	-3.512	-3.486	21.0	14.0	347.83	10.0	4.0	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24+/m1/s1	LUEWUZLMQUOBSB-DNXDXYRESA-N	C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
NPC1418	WTBJYFTUVPGUJF-HYOIWIKGSA-N	n.a.	n.a.	n.a.	502.15	-4.572	2.285	3.145	11.0	5.0	176.12	8.0	4.0	InChI=1S/C25H26O11/c1-2-3-20(29)33-11-19-22(30)23(31)24(32)25(36-19)34-14-8-15(27)21-16(28)10-17(35-18(21)9-14)12-4-6-13(26)7-5-12/h4-10,19,22-27,30-32H,2-3,11H2,1H3/t19-,22-,23+,24-,25-/m1/s1	WTBJYFTUVPGUJF-HYOIWIKGSA-N	CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(c3c(=O)cc(c4ccc(cc4)O)oc3c2)O)O1)O)O)O
NPC141810	Crassocolide F	n.a.	CHEMBL464817	11995282	374.21	-4.726	2.896	3.558	5.0	0.0	65.13	2.0	3.0	InChI=1S/C22H30O5/c1-13-6-10-18(25-16(4)23)14(2)8-9-17-15(3)21(24)26-19(17)12-22(5)20(27-22)11-7-13/h6,8,17-20H,3,7,9-12H2,1-2,4-5H3/b13-6+,14-8+/t17-,18-,19+,20-,22-/m1/s1	RMBPSPOHCQUDAH-YKLLXGSJSA-N	CC(=O)O[C@@H]1C/C=C(\C)/CC[C@H]2O[C@@]2(C[C@H]2[C@H](C/C=C/1\C)C(=C)C(=O)O2)C
NPC141817	Arisantetralone D	(2R,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one	CHEMBL1080598	14078176	356.16	-4.71	3.302	3.312	5.0	1.0	64.99	4.0	3.0	InChI=1S/C21H24O5/c1-11-12(2)21(23)15-9-16(22)18(25-4)10-14(15)20(11)13-6-7-17(24-3)19(8-13)26-5/h6-12,20,22H,1-5H3/t11-,12-,20-/m1/s1	DRKPZVVNEGETTG-FKANQGBASA-N	C[C@@H]1[C@@H](C)C(=O)c2cc(c(cc2[C@H]1c1ccc(c(c1)OC)OC)OC)O
NPC141822	Calanolide F	n.a.	CHEMBL518356	122843	370.18	-3.228	4.184	5.28	5.0	1.0	68.9	2.0	4.0	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12+,18+/m1/s1	NIDRYBLTWYFCFV-SOZUMNATSA-N	CCCc1cc(=O)oc2c1c1c(C=CC(C)(C)O1)c1c2[C@H]([C@H](C)[C@H](C)O1)O
NPC141831	Cespitulactone B	n.a.	CHEMBL383410	16083142	346.21	-4.257	3.701	3.959	4.0	1.0	55.76	1.0	3.0	InChI=1S/C21H30O4/c1-13-6-7-15-8-9-17-18(20(15,3)4)21(24-5,25-19(17)23)12-14(2)11-16(22)10-13/h11,15-16,22H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,21-/m1/s1	PEIJBVSHZDEKRL-ZEJWHYPOSA-N	C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@](C/C(=C/[C@H](C1)O)/C)(OC)OC3=O
NPC141844	OPRYWCSVGFCHJA-HZMVEIRTSA-N	n.a.	n.a.	11078006	329.26	-2.914	1.609	2.46	5.0	4.0	89.79	12.0	1.0	InChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15+,16+,17-/m0/s1	OPRYWCSVGFCHJA-HZMVEIRTSA-N	C[C@H]1[C@H](CC[C@@H](CCCCCCCCC[C@H](CC(=O)O)O)N1)O
NPC14185	SKKCWALCJXDUKO-UWIFJTNZSA-N	n.a.	n.a.	12314810	442.34	-4.593	4.658	5.532	3.0	2.0	57.53	1.0	5.0	InChI=1S/C29H46O3/c1-25(2)15-16-29(24(31)32)14-9-19-18(20(29)17-25)7-8-22-27(19,5)12-10-21-26(3,4)23(30)11-13-28(21,22)6/h20-23,30H,7-17H2,1-6H3,(H,31,32)/t20-,21-,22-,23-,27-,28-,29+/m0/s1	SKKCWALCJXDUKO-UWIFJTNZSA-N	CC1(C)CC[C@@]2(CCC3=C(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](CC[C@]43C)O)[C@@H]2C1)C(=O)O
NPC141855	BNMGUJRJUUDLHW-VHJZLFQBSA-N	n.a.	n.a.	n.a.	974.51	-2.849	0.801	1.421	20.0	13.0	335.44	10.0	8.0	InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20-,21-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40+,41+,42-,44+,45-,46+,47+,48-/m0/s1	BNMGUJRJUUDLHW-VHJZLFQBSA-N	C[C@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5[C@@H](C[C@@]34C)O)O)O)[C@H]2[C@H]1C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC141857	PEPXNJLMNKYXFN-SJDOMMLQSA-N	n.a.	n.a.	6325560	368.22	-3.412	0.853	1.383	6.0	5.0	113.68	0.0	5.0	InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9?,10-,11-,12+,13?,14+,15-,17+,18+,19?,20-/m0/s1	PEPXNJLMNKYXFN-SJDOMMLQSA-N	CC1(C)[C@@H]2[C@H]([C@@H]3[C@@](C)([C@@H]4CCC5CC4(C[C@@]5(C)O)C([C@H]([C@]13O)O)O)O)O2
NPC141859	QWKKIZJQYRIBHF-UHFFFAOYSA-N	n.a.	n.a.	n.a.	282.09	-4.642	2.703	3.431	4.0	0.0	48.67	3.0	3.0	InChI=1S/C17H14O4/c1-19-13-5-3-11(4-6-13)15-8-7-14-16(20-2)9-12(18)10-17(14)21-15/h3-10H,1-2H3	QWKKIZJQYRIBHF-UHFFFAOYSA-N	COc1ccc(cc1)c1ccc2-c(cc(=O)cc2OC)o1
NPC141862	WUVWCJIFVJNNKM-LNBIJUBGSA-N	n.a.	n.a.	n.a.	634.08	-1.885	0.335	1.385	18.0	11.0	310.66	3.0	5.0	InChI=1S/C27H22O18/c28-10-1-6(2-11(29)17(10)33)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)8-4-12(30)18(34)20(36)14(8)7-3-9(26(41)44-23)16(32)21(37)15(7)31/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/m1/s1	WUVWCJIFVJNNKM-LNBIJUBGSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H]([C@@H]2[C@@H]([C@@H](COC(=O)c3cc(c(c(c3-c3cc(c(c(c3O)O)O)C(=O)O2)O)O)O)O1)O)O
NPC141868	VIQDYVAKUJDZBD-UHFFFAOYSA-N	n.a.	n.a.	67089990	315.07	-4.633	3.406	3.184	7.0	1.0	98.9	6.0	2.0	InChI=1S/C16H13NO6/c1-22-15-10-11(2-8-14(15)18)3-9-16(19)23-13-6-4-12(5-7-13)17(20)21/h2-10,18H,1H3	VIQDYVAKUJDZBD-UHFFFAOYSA-N	COc1cc(ccc1O)C=CC(=O)Oc1ccc(cc1)N(=O)=O
NPC141875	NGSUWFQYLHJISG-MZHFMOSXSA-N	n.a.	n.a.	n.a.	502.38	-4.057	4.347	4.111	6.0	2.0	78.87	7.0	4.0	InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(36-19(4)33)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)34/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18-,20-,21+,22-,23-,24-,25-,26-,27+,29+,30+/m0/s1	NGSUWFQYLHJISG-MZHFMOSXSA-N	C/C=C(\C)/C(=N[C@H]1[C@H](C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@H]2[C@H]1O)[C@H](C)N(C)C)OC(=O)C)O
NPC141876	LMEOQXMUHQUZJM-KSYUXYEGSA-N	n.a.	n.a.	n.a.	306.15	-3.31	-0.32	0.755	5.0	3.0	86.99	4.0	2.0	InChI=1S/C17H22O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-15,18-20H,2-4H2,1H3/b6-5+,8-7+/t12-,13-,14+,15+,17-/m1/s1	LMEOQXMUHQUZJM-KSYUXYEGSA-N	CCC/C=C/C=C/[C@@H]1C=C[C@H]([C@@H]([C@@]21[C@H](C(=C)OC2=O)O)O)O
NPC141886	HGIPTKYNICIYKL-BLXFFLACSA-N	n.a.	n.a.	n.a.	1300.63	-2.541	0.299	-0.493	30.0	19.0	493.74	20.0	9.0	InChI=1S/C23H28O6/c1-6-13(2)23(25)29-12-18-19-14(3)8-7-9-17(19)21(26-5)22-20(18)16(11-28-22)10-27-15(4)24/h6,11,14H,7-10,12H2,1-5H3/b13-6+/t14-/m0/s1	HGIPTKYNICIYKL-BLXFFLACSA-N	C/C=C(\C)/C(=O)OCc1c2[C@@H](C)CCCc2c(c2c1c(COC(=O)C)co2)OC
NPC141887	FSLPMRQHCOLESF-VHOQGZHXSA-N	n.a.	n.a.	n.a.	426.39	-6.593	5.804	7.681	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22-,23-,24+,25-,27-,28+,29-,30-/m1/s1	FSLPMRQHCOLESF-VHOQGZHXSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@H]5CC[C@@]34C)O)[C@H]2[C@H]1C
NPC14189	VXRYSPWFQKBSPW-SGNIKCMYSA-N	n.a.	n.a.	50994222	456.4	-6.654	5.922	7.433	2.0	0.0	26.3	5.0	4.0	InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-25H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25-,29+,30-,31+/m0/s1	VXRYSPWFQKBSPW-SGNIKCMYSA-N	C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
NPC141893	XPYGMWCCMOKQTI-GOSISDBHSA-N	n.a.	n.a.	n.a.	329.13	-4.128	2.674	2.948	6.0	0.0	78.63	4.0	3.0	InChI=1S/C18H19NO5/c1-10(2)5-7-18(23-4)13(21)9-12(20)14-15(22-3)11-6-8-24-17(11)19-16(14)18/h5-6,8-9,20H,7H2,1-4H3/t18-/m1/s1	XPYGMWCCMOKQTI-GOSISDBHSA-N	CC(=CC[C@]1(C(=O)C=C(c2c(c3ccoc3nc12)OC)O)OC)C
NPC141902	1-Aminopropan-2-Ol	1-aminopropan-2-ol	CHEMBL326602	4	75.07	0.878	-1.874	-1.031	2.0	3.0	46.25	1.0	0.0	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3	HXKKHQJGJAFBHI-UHFFFAOYSA-N	CC(CN)O
NPC141906	UBBRXVRQZJSDAK-GUGVPNBJSA-N	n.a.	n.a.	11783831	380.2	-5.273	5.278	6.169	4.0	1.0	59.67	4.0	6.0	InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15?,21?,24+/m1/s1	UBBRXVRQZJSDAK-GUGVPNBJSA-N	CCC/C=C\1/C2=C(C3C(CC2)[C@@H]2CC[C@]43C(=C2)C(=O)O/C/4=C\CCC)C(=O)O1
NPC141921	JJNDFNDBAISVMO-DHKZEPAASA-N	n.a.	n.a.	10693008	412.21	-2.942	1.842	1.866	8.0	4.0	125.68	12.0	2.0	InChI=1S/C21H32O8/c1-2-3-11-27-17(23)12-15(10-9-14-7-5-4-6-8-14)28-21-20(26)19(25)18(24)16(13-22)29-21/h4-8,15-16,18-22,24-26H,2-3,9-13H2,1H3/t15-,16-,18-,19+,20-,21-/m1/s1	JJNDFNDBAISVMO-DHKZEPAASA-N	CCCCOC(=O)C[C@@H](CCc1ccccc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC141930	QIAMFIJMBWZPBO-PDLOUIDQSA-N	n.a.	n.a.	10864069	504.24	-4.261	2.421	3.945	9.0	2.0	136.43	8.0	3.0	InChI=1S/C27H36O9/c1-12(2)34-13(3)9-17-20(30)18-19(24(21(17)31)36-15(5)29)27(8)11-16(35-14(4)28)10-26(6,7)25(27)23(33)22(18)32/h12-13,16,30-31,33H,9-11H2,1-8H3/t13?,16-,27+/m0/s1	QIAMFIJMBWZPBO-PDLOUIDQSA-N	CC(C)OC(C)Cc1c(c2c(c(c1O)OC(=O)C)[C@@]1(C)C[C@H](CC(C)(C)C1=C(C2=O)O)OC(=O)C)O
NPC141944	WTMXUEGKDJZQKT-DDOGDBIOSA-N	n.a.	n.a.	n.a.	610.15	-2.838	-0.529	-0.86	16.0	10.0	269.43	7.0	5.0	InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-30,32-38H,7-8H2/b25-9-/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	WTMXUEGKDJZQKT-DDOGDBIOSA-N	C1=CC(=O)C(=C/C/1=C\1/C(=Cc2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC141945	JFACETXYABVHFD-RKHSXEAASA-N	n.a.	n.a.	10004662	464.29	-4.989	3.557	5.54	4.0	2.0	66.76	2.0	5.0	InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23?,26-,27-,28+,29-,30+/m1/s1	JFACETXYABVHFD-RKHSXEAASA-N	CC1=C(C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(=O)OC)O
NPC141948	CTNHZEZBBGIUJB-HWNNWUPFSA-N	n.a.	n.a.	n.a.	474.37	-4.621	4.284	4.942	4.0	4.0	80.92	1.0	5.0	InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21-,22+,23+,24-,27+,28-,29-,30-/m1/s1	CTNHZEZBBGIUJB-HWNNWUPFSA-N	CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]2(CO)[C@H](C1)O)O)O
NPC141951	XCQTZRJJIAWUAR-SIRZULHNSA-N	n.a.	n.a.	101630439	784.5	-3.481	3.518	3.478	13.0	9.0	218.99	10.0	7.0	InChI=1S/C42H72O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)27(46)16-40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-37,43-51H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1	XCQTZRJJIAWUAR-SIRZULHNSA-N	CC(C)[C@H](CC[C@@H](C)[C@H]1[C@H](C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35[C@@H](C[C@]12C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O
NPC141953	[(4S)-2,5-Dioxoimidazolidin-4-Yl]Urea	[(4S)-2,5-dioxoimidazolidin-4-yl]urea	CHEMBL1230080	439714	158.04	-3.03	-0.643	-1.586	7.0	6.0	124.0	2.0	1.0	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1	POJWUDADGALRAB-SFOWXEAESA-N	[C@H]1(C(=NC(=N1)O)O)NC(=N)O
NPC141966	RBBBFXCGIKRNMO-PYNLBYDESA-N	n.a.	n.a.	57333157	414.24	-4.24	3.525	4.193	5.0	0.0	85.35	5.0	3.0	InChI=1S/C18H20O8/c1-23-17(21)18(22)9-12-15(20)16(26-18)13(25-12)10-24-14(19)8-7-11-5-3-2-4-6-11/h2-8,12-13,15-16,20,22H,9-10H2,1H3/b8-7+/t12-,13-,15+,16-,18-/m1/s1	RBBBFXCGIKRNMO-PYNLBYDESA-N	COC(=O)[C@]1(C[C@@H]2[C@@H]([C@@H]([C@@H](COC(=O)/C=C/c3ccccc3)O2)O1)O)O
NPC141977	RCKNRLRYLSSRKX-ZIAGYGMSSA-N	n.a.	n.a.	155631	295.12	-1.798	2.387	2.231	4.0	1.0	41.93	0.0	5.0	InChI=1S/C18H17NO3/c1-19-8-14(20)12-7-15-18(22-9-21-15)17-11-5-3-2-4-10(11)6-13(19)16(12)17/h2-5,7,13-14,20H,6,8-9H2,1H3/t13-,14-/m1/s1	RCKNRLRYLSSRKX-ZIAGYGMSSA-N	CN1C[C@H](c2cc3c(c4-c5ccccc5C[C@@H]1c24)OCO3)O
NPC141986	Pentan-2-One	pentan-2-one	CHEMBL45345	7895	86.07	-0.282	0.37	0.75	1.0	0.0	17.07	2.0	0.0	InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3	XNLICIUVMPYHGG-UHFFFAOYSA-N	CCCC(=O)C
NPC141998	DZGFGFULCQNZTI-RIRJBVRPSA-N	n.a.	n.a.	10073460	470.38	-5.827	5.308	6.765	3.0	1.0	46.53	6.0	4.0	InChI=1S/C31H50O3/c1-20(2)10-9-11-21(27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h10,21-22,25-26,32H,9,11-19H2,1-8H3/t21?,22?,25-,26?,29?,30?,31-/m0/s1	DZGFGFULCQNZTI-RIRJBVRPSA-N	CC(=CCCC(C1CC[C@@]2(C)C3=C(CCC12C)C1(C)CCC(C(C)(C)[C@@H]1CC3)O)C(=O)OC)C
NPC142000	UEHVFWBKXUSZEQ-UHFFFAOYSA-N	n.a.	n.a.	5320308	335.14	-2.825	2.43	2.276	7.0	2.0	90.27	5.0	3.0	InChI=1S/C17H21NO6/c1-17(2,20)12(19)7-10-14(21-3)9-5-6-11-15(24-8-23-11)13(9)18-16(10)22-4/h5-6,12,19-20H,7-8H2,1-4H3	UEHVFWBKXUSZEQ-UHFFFAOYSA-N	CC(C)(C(Cc1c(c2ccc3c(c2nc1OC)OCO3)OC)O)O
NPC142012	WWEXTVPYKGAYFK-CCYMNORKSA-N	n.a.	n.a.	21579927	786.48	-3.098	3.272	2.717	14.0	9.0	228.22	6.0	7.0	InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(50)37(3,4)55-41)38(24,5)12-11-26(36)53-35-32(30(48)29(47)23(17-42)52-35)54-34-31(49)28(46)22(45)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,38-,39+,40+,41-/m0/s1	WWEXTVPYKGAYFK-CCYMNORKSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@H]([C@@H]4[C@H](CC[C@@]34C)[C@]3(C)C[C@@H]([C@H](C(C)(C)O3)O)O)O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC142015	UFRDKFWPXLFPNT-RBDSIQFVSA-N	n.a.	n.a.	15699282	280.13	-2.007	0.127	0.313	5.0	2.0	83.83	3.0	2.0	InChI=1S/C15H20O5/c1-9(13(17)18)11-4-6-15(20-19)7-5-12(16)10(2)14(15,3)8-11/h5,7,10-11,19H,1,4,6,8H2,2-3H3,(H,17,18)/t10-,11+,14+,15+/m0/s1	UFRDKFWPXLFPNT-RBDSIQFVSA-N	C=C([C@@H]1CC[C@]2(C=CC(=O)[C@H](C)[C@@]2(C)C1)OO)C(=O)O
NPC142024	FEHMWXMWKACUGG-FTKLNDHLSA-N	n.a.	n.a.	n.a.	552.22	-2.763	0.529	0.715	12.0	6.0	184.6	13.0	3.0	InChI=1S/C27H36O12/c1-35-18-6-4-14(10-20(18)36-2)8-16(12-28)17(26(33)34)9-15-5-7-19(21(11-15)37-3)38-27-25(32)24(31)23(30)22(13-29)39-27/h4-7,10-11,16-17,22-25,27-32H,8-9,12-13H2,1-3H3,(H,33,34)/t16-,17-,22-,23+,24+,25-,27-/m1/s1	FEHMWXMWKACUGG-FTKLNDHLSA-N	COc1ccc(C[C@H](CO)[C@@H](Cc2ccc(c(c2)OC)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)C(=O)O)cc1OC
NPC142027	Aspergillumarin B	(3R)-8-hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydroisochromen-1-one	CHEMBL2332661	38347996	250.12	-2.427	2.122	2.794	4.0	2.0	66.76	4.0	2.0	InChI=1S/C14H18O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,9,11,15-16H,2,4,6,8H2,1H3/t9-,11+/m0/s1	JDIGWVAMJGGRBY-GXSJLCMTSA-N	C[C@@H](CCC[C@H]1OC(=O)c2c(C1)cccc2O)O
NPC14203	15-Acetoxyisocupressic Acid	(1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	CHEMBL457161	14287147	362.25	-4.287	3.859	4.141	4.0	1.0	63.6	7.0	2.0	InChI=1S/C22H34O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h11,18-19H,2,6-10,12-14H2,1,3-5H3,(H,24,25)/b15-11+/t18-,19+,21+,22-/m0/s1	HSANNLXBHKRHSH-LMUCYUMOSA-N	C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
NPC142046	RUUMZWCRPHTBAN-KLWMNCAFSA-N	n.a.	n.a.	n.a.	492.13	-3.734	1.296	2.062	12.0	6.0	188.51	5.0	4.0	InChI=1S/C23H24O12/c1-8-16(27)18(29)19(30)23(33-8)35-22-17(28)15-11(25)6-10(24)7-13(15)34-20(22)9-4-12(26)21(32-3)14(5-9)31-2/h4-8,16,18-19,23-27,29-30H,1-3H3/t8-,16-,18+,19+,23+/m0/s1	RUUMZWCRPHTBAN-KLWMNCAFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)OC)OC)O)O)O)O)O)O
NPC142047	VOPHEWADGISOHQ-CWPNLCBHSA-N	n.a.	n.a.	11742643	416.24	-2.367	1.618	0.027	8.0	6.0	139.84	5.0	4.0	InChI=1S/C21H36O8/c1-10-5-6-21(27,11-3-4-12-15(14(10)11)20(12,2)8-23)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1	VOPHEWADGISOHQ-CWPNLCBHSA-N	C[C@@H]1CC[C@@](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)([C@@H]2CC[C@@H]3[C@H]([C@H]12)[C@@]3(C)CO)O
NPC142048	WBQVRPYEEYUEBQ-HSAJIJFESA-N	n.a.	n.a.	n.a.	838.4	-2.966	0.708	1.231	17.0	9.0	287.27	8.0	7.0	InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30-,31-,34-,35+,37-,38-,39+,40-,41+,42+/m1/s1	WBQVRPYEEYUEBQ-HSAJIJFESA-N	C[C@@]12CC[C@](C)(C[C@@H]2C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@H]([C@](C)(CO)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O)C(=O)O
NPC142063	VJDBDVUFFPRHSF-JZXZQAMYSA-N	n.a.	n.a.	100753	394.13	-2.204	0.42	1.023	9.0	6.0	156.91	4.0	3.0	InChI=1S/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3/t12-,15-,17+,18-,19-/m1/s1	VJDBDVUFFPRHSF-JZXZQAMYSA-N	Cc1cc2cc(cc(c2c(c1C(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC142066	Deglucocheirotoxol	3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CHEMBL2419852	73353724	552.29	-3.075	0.321	1.507	10.0	7.0	173.21	4.0	6.0	InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1	UQEKVLJMBGSQGS-PZXOABCJSA-N	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2(CO)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)O)O)O
NPC14208	ASPNMNMQPRGLME-LKPQYOGXSA-N	n.a.	n.a.	n.a.	304.2	-3.271	3.042	2.421	3.0	1.0	54.37	0.0	4.0	InChI=1S/C19H28O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h7,12-15,17,21-22H,3-6,8-10H2,1-2H3/t12-,13+,14-,15-,17+,18+,19+/m0/s1	ASPNMNMQPRGLME-LKPQYOGXSA-N	C[C@@]12CC[C@H]3[C@@H](C[C@H](C4=CC(=O)CC[C@]34C)O)[C@@H]2C[C@@H](C1)O
NPC14209	GNNOKZUFEFTFIS-NDYQONEWSA-N	n.a.	n.a.	n.a.	784.28	-2.795	-0.006	0.657	19.0	9.0	282.21	16.0	5.0	InChI=1S/C29H34O17/c1-41-18-3-11(4-19(42-2)23(18)36)16-7-14(33)21-13(32)5-12(6-17(21)44-16)45-29(27(40)25(38)24(37)20(8-30)46-29)28(10-31)26(39)22(35)15(34)9-43-28/h3-7,15,20,22,24-27,30-32,34-40H,8-10H2,1-2H3/t15-,20-,22+,24-,25+,26-,27-,28-,29+/m0/s1	GNNOKZUFEFTFIS-NDYQONEWSA-N	COc1cc(cc(c1O)OC)c1cc(=O)c2c(cc(cc2o1)O[C@@]1([C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)[C@]1(CO)[C@H]([C@@H]([C@H](CO1)O)O)O)O
NPC142093	QYRQYBHQCMVSQX-NOPABDHCSA-N	n.a.	n.a.	11143633	248.14	-3.206	2.518	3.138	3.0	0.0	43.37	0.0	3.0	InChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h9,12-18,20-25H,5-8H2,1-4H3/t9-,12+,13-,14-,15-,16+,17-,18-/m1/s1	QYRQYBHQCMVSQX-NOPABDHCSA-N	C[C@H](CCC1=C(C)[C@H]([C@H](CC1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC142099	SJTUMRJEPINXFC-UHFFFAOYSA-N	n.a.	n.a.	572679	168.12	-1.513	1.233	1.274	2.0	1.0	37.3	1.0	2.0	InChI=1S/C10H16O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7,11H,3-6H2,1-2H3	SJTUMRJEPINXFC-UHFFFAOYSA-N	CC1(C)C2CCC1(CO)C(=O)C2
NPC142103	Rhodinyl Acetate	[(3R)-3,7-dimethyloct-7-enyl] acetate	CHEMBL3138716	36690979	198.16	-3.311	3.639	3.951	2.0	0.0	26.3	8.0	0.0	InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3/t11-/m1/s1	WNXJCQNXNOOMDJ-LLVKDONJSA-N	C=C(C)CCC[C@@H](C)CCOC(=O)C
NPC142104	LKQMMFFQYMYQOJ-COMQUAJESA-N	n.a.	n.a.	101973934	204.19	-5.722	5.236	5.136	0.0	0.0	0.0	2.0	2.0	InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3/t11-,12+,13-,15+/m1/s1	LKQMMFFQYMYQOJ-COMQUAJESA-N	C=C[C@@]1(C)CC[C@@H]2[C@H]([C@@H]1C(=C)C)C2(C)C
NPC142105	IFWUZPCVJHANEI-BRTULJEKSA-N	n.a.	n.a.	n.a.	468.32	-3.762	3.918	6.087	4.0	2.0	74.6	9.0	4.0	InChI=1S/C30H44O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9-11,20,22-24H,1,7-8,12-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1	IFWUZPCVJHANEI-BRTULJEKSA-N	C=C(C)[C@@H]1C=C[C@H]2[C@]3(C)CC[C@H]([C@H](C)CC/C=C(/C)\C(=O)O)[C@@]3(C)CC[C@@]32C[C@]13CCC(=O)O
NPC142108	GEWUPLAVRRONRN-LNGDZFGPSA-N	n.a.	n.a.	n.a.	1388.65	-2.427	-0.153	-0.951	33.0	20.0	524.59	21.0	11.0	InChI=1S/C63H104O33/c1-22(20-84-55-46(77)43(74)38(69)31(16-64)88-55)8-13-63(83)23(2)36-30(96-63)15-29-27-7-6-25-14-26(9-11-61(25,4)28(27)10-12-62(29,36)5)87-60-54(95-57-48(79)42(73)37(68)24(3)86-57)50(81)52(34(19-67)91-60)93-59-51(82)53(41(72)33(18-66)90-59)94-58-49(80)45(76)40(71)35(92-58)21-85-56-47(78)44(75)39(70)32(17-65)89-56/h6,22-24,26-60,64-83H,7-21H2,1-5H3/t22-,23+,24+,26+,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51-,52-,53+,54-,55-,56+,57+,58+,59+,60-,61+,62+,63-/m1/s1	GEWUPLAVRRONRN-LNGDZFGPSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC142113	Mexicanolide	n.a.	CHEMBL1080142	21596309	468.21	-4.697	1.84	3.213	7.0	0.0	99.88	4.0	5.0	InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,24H,6,8,10-12H2,1-5H3/t16-,17-,19-,24-,26+,27+/m0/s1	DNFJSIPZGYBGON-JCLAUGGVSA-N	CC1(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@]4(C)C(=C3C[C@@H](C1=O)C2=O)CC(=O)O[C@H]4c1ccoc1
NPC142117	Asitrocin	(2S)-2-methyl-4-[(2R,10R,13S)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one	CHEMBL499095	10393746	596.47	-6.089	4.508	8.002	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-12-11-13-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32-,33+,34+/m0/s1	DRFBUADSYRWIKE-HOSDBOMYSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@H]([C@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O)O1)O
NPC142122	MPDGHEJMBKOTSU-IDZWEYSVSA-N	n.a.	n.a.	112111	470.34	-4.725	4.272	5.418	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1	MPDGHEJMBKOTSU-IDZWEYSVSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@@H]1O
NPC142124	RAOVWTAEPDTVIJ-SOSATDBMSA-N	n.a.	n.a.	49871378	688.46	-4.668	5.153	6.373	9.0	4.0	142.75	8.0	6.0	InChI=1S/C40H64O9/c1-9-10-21-47-33(44)32-30(42)29(41)31(43)34(49-32)48-27-15-16-37(6)25(36(27,4)5)14-17-39(8)26(37)12-11-24-28-23(3)22(2)13-18-40(28,35(45)46)20-19-38(24,39)7/h11,22-23,25-32,34,41-43H,9-10,12-21H2,1-8H3,(H,45,46)/t22-,23+,25+,26-,27+,28+,29+,30+,31-,32+,34-,37+,38-,39-,40+/m1/s1	RAOVWTAEPDTVIJ-SOSATDBMSA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]43C)C(=O)O)C2(C)C)O1)O)O)O
NPC142126	RRPFUSZSURIJPZ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	734.16	-6.725	2.116	5.87	14.0	0.0	184.08	13.0	6.0	InChI=1S/C40H30O14/c1-19(41)49-26-14-33(50-20(2)42)38-28(45)16-32(53-34(38)15-26)24-9-12-30(48-6)27(13-24)37-35(51-21(3)43)18-36(52-22(4)44)39-29(46)17-31(54-40(37)39)23-7-10-25(47-5)11-8-23/h7-18H,1-6H3	RRPFUSZSURIJPZ-UHFFFAOYSA-N	CC(=O)Oc1cc(c2c(=O)cc(c3ccc(c(c3)c3c(cc(c4c(=O)cc(c5ccc(cc5)OC)oc34)OC(=O)C)OC(=O)C)OC)oc2c1)OC(=O)C
NPC142129	ALPUHUMCWYKATQ-SJORKVTESA-N	n.a.	n.a.	n.a.	316.09	-3.755	2.055	1.729	6.0	2.0	85.22	3.0	3.0	InChI=1S/C17H16O6/c1-21-13-7-11-12(8-14(13)22-2)23-17(16(20)15(11)19)9-3-5-10(18)6-4-9/h3-8,16-18,20H,1-2H3/t16-,17+/m1/s1	ALPUHUMCWYKATQ-SJORKVTESA-N	COc1cc2c(cc1OC)O[C@@H](c1ccc(cc1)O)[C@@H](C2=O)O
NPC14213	XNKMKJDPUXBNMH-QDYVESOYSA-N	n.a.	n.a.	102574483	640.16	-3.592	-0.436	-0.523	17.0	10.0	278.66	8.0	5.0	InChI=1S/C28H32O17/c1-40-13-3-2-9(4-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1	XNKMKJDPUXBNMH-QDYVESOYSA-N	COc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC142130	XMRBXVIFYUPSPF-UHFFFAOYSA-N	n.a.	n.a.	11523271	356.13	-4.09	2.608	2.201	6.0	3.0	96.22	5.0	3.0	InChI=1S/C20H20O6/c1-25-18-8-11(3-4-16(18)22)20(24)15-6-13-7-17(23)19(26-2)9-12(13)5-14(15)10-21/h3-4,6-9,14,21-23H,5,10H2,1-2H3	XMRBXVIFYUPSPF-UHFFFAOYSA-N	COc1cc(ccc1O)C(=O)C1=Cc2cc(c(cc2CC1CO)OC)O
NPC142131	LMFBKNNLBAHSRT-MVWJERBFSA-N	n.a.	n.a.	71539187	270.07	-1.431	0.239	0.635	7.0	4.0	116.45	4.0	2.0	InChI=1S/C12H14O7/c13-8-3-1-7(2-4-8)10(15)18-5-12(17)6-19-11(16)9(12)14/h1-4,9,11,13-14,16-17H,5-6H2/t9-,11+,12+/m0/s1	LMFBKNNLBAHSRT-MVWJERBFSA-N	c1cc(ccc1C(=O)OC[C@]1(CO[C@H]([C@@H]1O)O)O)O
NPC142141	AQIOUKAPNHMCRS-BXETWCTNSA-N	n.a.	n.a.	101727261	506.16	-2.457	-1.083	-1.202	14.0	7.0	214.06	6.0	4.0	InChI=1S/C21H30O14/c1-2-8-18(31-5-9-17(28)30-4-3-21(8,9)29)35-20-16(27)14(25)13(24)11(34-20)7-33-19-15(26)12(23)10(22)6-32-19/h2,5,8,10-16,18-20,22-27,29H,1,3-4,6-7H2/t8-,10+,11+,12-,13+,14-,15+,16+,18-,19-,20-,21+/m0/s1	AQIOUKAPNHMCRS-BXETWCTNSA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCC[C@@]12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC142142	Oxytroflavoside G	3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one	CHEMBL2071423	60200370	754.23	-3.44	-0.11	0.659	19.0	10.0	297.12	9.0	6.0	InChI=1S/C34H42O19/c1-11-20(37)24(41)27(44)32(48-11)47-10-18-22(39)26(43)31(53-33-28(45)25(42)21(38)12(2)49-33)34(51-18)52-30-23(40)19-16(36)8-15(46-3)9-17(19)50-29(30)13-4-6-14(35)7-5-13/h4-9,11-12,18,20-22,24-28,31-39,41-45H,10H2,1-3H3/t11-,12-,18+,20-,21-,22-,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1	JGDLCWFCXJLERP-DMXBUQNHSA-N	COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(cc1)O
NPC142146	PJYYBCXMCWDUAZ-DYIVFYLFSA-N	n.a.	n.a.	n.a.	359.17	-2.971	2.615	3.017	6.0	1.0	68.23	4.0	4.0	InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23-,24+,25+,26+,27+/m0/s1	PJYYBCXMCWDUAZ-DYIVFYLFSA-N	CC(C)CC[C@@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O
NPC142151	2''o-Acetylpolygalcin D	[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL1641864	53321792	1250.59	-3.024	0.64	1.151	28.0	15.0	439.12	16.0	10.0	InChI=1S/C59H94O28/c1-24-41(83-47-39(72)42(30(66)20-77-47)84-51-45(74)58(76,22-62)23-79-51)43(81-25(2)63)40(73)49(80-24)85-44-35(68)29(65)19-78-50(44)87-52(75)59-14-13-53(3,4)15-27(59)26-9-10-33-54(5)16-28(64)46(86-48-38(71)37(70)36(69)31(18-60)82-48)55(6,21-61)32(54)11-12-56(33,7)57(26,8)17-34(59)67/h9,24,27-51,60-62,64-74,76H,10-23H2,1-8H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,54-,55-,56+,57+,58+,59+/m0/s1	PVYHFAATIMELDB-HSQBTZBYSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC142153	HSTZMXCBWJGKHG-OUUBHVDSSA-N	n.a.	n.a.	73642	390.13	-1.975	1.721	1.367	8.0	6.0	139.84	5.0	3.0	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/t16-,17-,18+,19-,20-/m1/s1	HSTZMXCBWJGKHG-OUUBHVDSSA-N	C(=Cc1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)c1ccc(cc1)O
NPC142164	IRHVLQMEQPABHG-QNQKMYPGSA-N	n.a.	n.a.	n.a.	508.34	-3.494	3.519	3.328	7.0	5.0	127.45	3.0	5.0	InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1	IRHVLQMEQPABHG-QNQKMYPGSA-N	CC(C)[C@H]1C[C@@H]([C@@H](C)[C@H]2CC(=O)[C@@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@H]([C@@H]([C@@H]2[C@H]([C@@H]4O)O)O)O)O[C@H](C1)O
NPC142165	Larrein	(E)-1-(2,4-dihydroxy-3-methoxyphenyl)-3-phenylprop-2-en-1-one	CHEMBL404034	9993268	270.09	-4.089	2.698	3.171	4.0	2.0	66.76	4.0	2.0	InChI=1S/C16H14O4/c1-20-16-14(18)10-8-12(15(16)19)13(17)9-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b9-7+	RMVZCGQXCSTLFG-VQHVLOKHSA-N	COc1c(ccc(C(=O)/C=C/c2ccccc2)c1O)O
NPC142166	SOMHCTSZFQAYCX-LUYVKGCYSA-N	n.a.	n.a.	24879471	429.18	-3.568	1.335	1.762	8.0	0.0	83.53	4.0	6.0	InChI=1S/C23H27NO7/c1-12(25)5-13-8-21-9-16(26)20(27-3)23(28-4)22(21,24(13)2)10-19(31-23)14-6-17-18(7-15(14)21)30-11-29-17/h6-7,13,19-20H,5,8-11H2,1-4H3/t13-,19-,20-,21-,22-,23-/m0/s1	SOMHCTSZFQAYCX-LUYVKGCYSA-N	CC(=O)C[C@H]1C[C@]23CC(=O)[C@@H]([C@]4([C@@]3(C[C@@H](c3cc5c(cc23)OCO5)O4)N1C)OC)OC
NPC142167	BWXJQHJHGMZLBT-AMVBZWJASA-N	n.a.	n.a.	n.a.	238.19	-3.246	2.846	2.573	2.0	2.0	40.46	0.0	3.0	InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14-,15+/m1/s1	BWXJQHJHGMZLBT-AMVBZWJASA-N	CC1(C)C[C@@H]([C@@]23CC[C@H]([C@](C)(CC[C@H]13)C2)O)O
NPC142176	IOWSSSGWOKPYAA-UHFFFAOYSA-N	n.a.	n.a.	544423	1092.61	-3.547	2.591	2.278	22.0	14.0	357.06	15.0	8.0	InChI=1S/C9H15NO2/c1-2-12-9-6-4-7-3-5-8(11)10(7)9/h7,9H,2-6H2,1H3	IOWSSSGWOKPYAA-UHFFFAOYSA-N	CCOC1CCC2CCC(=O)N12
NPC142187	HXPXUNQUXCHJLL-LZQQOHPBSA-N	n.a.	n.a.	12315507	356.09	-4.291	2.455	3.932	7.0	2.0	102.29	3.0	4.0	InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1	HXPXUNQUXCHJLL-LZQQOHPBSA-N	CC(=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C)C(=O)CC[C@H]4[C@]3(C)CC[C@@]2(C)C1)C
NPC142188	LCIQFCBYTOZSAR-WQHLBGDNSA-N	n.a.	n.a.	11585548	662.4	-4.194	3.907	3.908	10.0	4.0	151.98	6.0	7.0	InChI=1S/C37H58O10/c1-18-15-21(30(33(5,6)43)45-19(2)38)46-28-25(18)34(7)13-14-37-17-36(37)12-11-24(47-31-27(41)26(40)20(39)16-44-31)32(3,4)22(36)9-10-23(37)35(34,8)29(28)42/h18,20-28,30-31,39-41,43H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28-,30-,31+,34-,35-,36-,37+/m1/s1	LCIQFCBYTOZSAR-WQHLBGDNSA-N	C[C@@H]1C[C@H]([C@H](C(C)(C)O)OC(=O)C)O[C@@H]2[C@H]1[C@@]1(C)CC[C@]34C[C@]54CC[C@@H](C(C)(C)[C@@H]5CC[C@H]3[C@]1(C)C2=O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC142195	AGZHUPIPORRGEL-GPSZQEKBSA-N	n.a.	n.a.	n.a.	368.17	-1.939	0.297	0.125	6.0	1.0	80.67	2.0	7.0	InChI=1S/C21H24N2O4/c24-13-22-16-5-2-1-4-14(16)20-9-11-23(27)10-3-6-19(18(20)23)7-8-21(20,22)15(12-19)17(25)26/h1-2,4-5,13,15,18H,3,6-12H2,(H,25,26)/t15-,18-,19+,20+,21+,23-/m0/s1	AGZHUPIPORRGEL-GPSZQEKBSA-N	c1ccc2c(c1)[C@]13CC[N@@]4(=O)CCC[C@]5(CC[C@]3([C@@H](C5)C(=O)O)N2C=O)[C@@H]14
NPC142218	UBSYTMSTJWZOLZ-VNJXWVEESA-N	n.a.	n.a.	n.a.	371.17	-2.191	2.789	2.349	6.0	1.0	60.39	4.0	4.0	InChI=1S/C39H32O26/c40-5-39(60)34(55)29(54)31(65-39)19-17-18-16(26(51)28(53)27(17)52)15-8(3-11(43)22(47)25(15)50)37(58)64-33(32(19)63-38(18)59)30-12(44)4-61-35(56)6-1-9(41)20(45)23(48)13(6)14-7(36(57)62-30)2-10(42)21(46)24(14)49/h1-3,12,19,29-34,40-55,60H,4-5H2/t12-,19+,29+,30-,31+,32-,33+,34+,39+/m1/s1	UBSYTMSTJWZOLZ-VNJXWVEESA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]([C@@H](COC2=O)O)[C@H]2[C@H]3[C@@H](c4c(c(-c5c(cc(c(c5O)O)O)C(=O)O2)c(c(c4O)O)O)C(=O)O3)[C@H]2[C@@H]([C@@H]([C@@](CO)(O)O2)O)O)c(c(c1O)O)O
NPC142227	GWJOFBXSBDVUMH-UHFFFAOYSA-N	n.a.	n.a.	16219992	514.2	-4.422	3.26	6.333	7.0	4.0	116.45	2.0	6.0	InChI=1S/C14H22O.C2H6O2.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;3-1-2-4;1-2/h6-9,15H,10H2,1-5H3;3-4H,1-2H2;1H2	GWJOFBXSBDVUMH-UHFFFAOYSA-N	CC(C)(C)CC(C)(C)c1ccc(cc1)O.C(CO)O.C=O
NPC142229	QCMNJCXZZRZEAT-ZIQSQREPSA-N	n.a.	n.a.	n.a.	370.16	-2.904	0.727	0.855	8.0	3.0	125.82	3.0	4.0	InChI=1S/C18H26O8/c1-5-9(19)24-8-6-16(3,22)18-12(11-10(8)7(2)15(21)25-11)17(4,23)13(20)14(18)26-18/h7-8,10-14,20,22-23H,5-6H2,1-4H3/t7-,8-,10+,11-,12-,13-,14+,16+,17-,18-/m0/s1	QCMNJCXZZRZEAT-ZIQSQREPSA-N	CCC(=O)O[C@H]1C[C@](C)([C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@@](C)([C@H]([C@H]2O3)O)O)O
NPC14223	1-Methylpyrrole	1-methylpyrrole	CHEMBL1234459	7304	81.06	0.304	0.977	0.959	1.0	0.0	4.93	0.0	1.0	InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3	OXHNLMTVIGZXSG-UHFFFAOYSA-N	Cn1cccc1
NPC14224	(+)-(7's,8S,8's)-4,4'-Dihydroxy-3',5,5'-Trimethoxy-2,7'-Cyclolignan	(6S,7S,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol	CHEMBL1812786	53344598	358.18	-4.815	3.652	3.926	5.0	2.0	68.15	4.0	3.0	InChI=1S/C21H26O5/c1-11-6-13-7-17(24-3)16(22)10-15(13)20(12(11)2)14-8-18(25-4)21(23)19(9-14)26-5/h7-12,20,22-23H,6H2,1-5H3/t11-,12-,20-/m0/s1	QHLOLFAIJRCECK-PVUDRZGPSA-N	C[C@H]1Cc2cc(c(cc2[C@@H]([C@H]1C)c1cc(c(c(c1)OC)O)OC)O)OC
NPC142244	Dysoxyhainic Acid J	3-[(1S,2R,4aS,4bR,6aR,10aR)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a-octahydro-2H-chrysen-1-yl]propanoic acid	CHEMBL1642043	53321763	456.36	-4.771	4.699	6.145	3.0	2.0	57.53	4.0	4.0	InChI=1S/C30H48O3/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6,13-12-24(31)32)22(26(3,4)33)11-14-30(23,29)8/h9-10,21-22,33H,11-19H2,1-8H3,(H,31,32)/t21-,22-,27+,28-,29+,30+/m0/s1	GAWVZHKNUSCPAY-YSFYVZBISA-N	OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2(C1=CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)C)C(O)(C)C
NPC142252	Pilosanol N	1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]ethanone	CHEMBL1949985	57333960	498.15	-2.97	1.542	3.623	10.0	7.0	177.14	5.0	4.0	InChI=1S/C26H26O10/c1-10-22(33)15(23(34)21(11(2)27)24(10)35-3)7-13-17(29)9-18(30)14-8-20(32)25(36-26(13)14)12-4-5-16(28)19(31)6-12/h4-6,9,20,25,28-34H,7-8H2,1-3H3/t20-,25+/m0/s1	KPQVHJOZMIEZCA-NBGIEHNGSA-N	Cc1c(c(Cc2c(cc(c3C[C@@H]([C@@H](c4ccc(c(c4)O)O)Oc23)O)O)O)c(c(C(=O)C)c1OC)O)O
NPC142253	Anwuweizonic Acid	(Z,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid	CHEMBL457685	6451093	454.34	-4.929	5.152	6.36	3.0	1.0	54.37	5.0	4.0	InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,28-,29-,30+/m1/s1	KDCSSVADTHDYGI-GOEVOFJGSA-N	C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
NPC142256	RDKLAHAIAZRXPY-PPGORRQASA-N	n.a.	n.a.	n.a.	330.26	-4.987	4.278	6.001	2.0	0.0	26.3	4.0	3.0	InChI=1S/C22H34O2/c1-6-20(3)13-10-18-17(14-20)8-9-19-21(4,15-24-16(2)23)11-7-12-22(18,19)5/h6,8,18-19H,1,7,9-15H2,2-5H3/t18-,19+,20-,21+,22-/m0/s1	RDKLAHAIAZRXPY-PPGORRQASA-N	C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(CCC[C@@]23C)COC(=O)C)C1
NPC142264	QMNWISYXSJWHRY-YLNUDOOFSA-N	n.a.	CHEMBL3121562	13943297	784.46	-3.478	2.525	2.476	14.0	9.0	228.22	7.0	8.0	InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1	QMNWISYXSJWHRY-YLNUDOOFSA-N	OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC142265	WXQGPFZDVCRBME-CFVMTHIKSA-N	n.a.	n.a.	91749973	204.19	-5.597	4.037	5.5	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14+,15-/m0/s1	WXQGPFZDVCRBME-CFVMTHIKSA-N	CC1=CC[C@@]2(C)CCCC(C)(C)[C@]32C[C@@H]13
NPC14227	Undecanoate	undecanoic acid	CHEMBL108030	8180	186.16	-3.284	2.405	4.304	2.0	1.0	37.3	9.0	0.0	InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)	ZDPHROOEEOARMN-UHFFFAOYSA-N	CCCCCCCCCCC(=O)O
NPC142291	Chebulinic Acid	n.a.	CHEMBL501154	452240	956.11	-3.513	0.49	1.031	27.0	14.0	454.16	12.0	7.0	InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24+,30+,31-,33+,34-,41+/m1/s1	YGVHOSGNOYKRIH-JHSYUSIXSA-N	OC(=O)C[C@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O
NPC1423	PYRZUULULPXFOM-UWNKLFCYSA-N	n.a.	n.a.	11225523	486.38	-4.658	4.888	4.831	5.0	1.0	58.64	7.0	4.0	InChI=1S/C30H50N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,19,21-27H,10-17H2,1-8H3,(H,31,34)/b18-9+/t19-,21-,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1	PYRZUULULPXFOM-UWNKLFCYSA-N	C/C=C(\C)/C(=N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@H]2[C@H]1OC(=O)C)[C@H](C)N(C)C)O
NPC142301	LFLJTMIVTFTLOA-UIZOPSFESA-N	n.a.	n.a.	11969466	398.21	-4.229	2.685	2.413	5.0	1.0	80.04	2.0	6.0	InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17+,18-,19?,20-,22-,23-,24-/m1/s1	LFLJTMIVTFTLOA-UIZOPSFESA-N	C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C=O)O)[C@]32[C@@H](CC1c1ccc(=O)oc1)O3
NPC142304	QNBLVYVBWDIWDM-DADJLYTMSA-N	n.a.	n.a.	11015789	448.23	-1.437	-0.229	-0.381	10.0	7.0	177.14	5.0	3.0	InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21-/m1/s1	QNBLVYVBWDIWDM-DADJLYTMSA-N	CC(C)([C@@H]1CC[C@@](CO)([C@H]2CC(=O)[C@](C)([C@@H]2C1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC142308	Mulberrofuran W	5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol	CHEMBL562810	45273151	446.25	-2.65	4.691	6.883	4.0	3.0	73.83	9.0	3.0	InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9-,21-11-	YUFBSQFJPYHMTK-QUYCRGELSA-N	CC(=CCC/C(=C\CC/C(=C\Cc1c(cc(cc1O)O)c1cc2ccc(cc2o1)O)/C)/C)C
NPC142319	Arbutin	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol	CHEMBL232202	440936	272.09	-0.82	-0.487	-0.884	7.0	5.0	119.61	3.0	2.0	InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1	BJRNKVDFDLYUGJ-RMPHRYRLSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC142326	(15R)-16-Hydroxyabieta-8,11,13-Trien-19-Oic Acid	(1S,4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid	CHEMBL2431469	72705063	316.2	-3.775	2.769	4.063	3.0	2.0	57.53	3.0	3.0	InChI=1S/C20H28O3/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(16,2)9-4-10-20(17,3)18(22)23/h5,7,11,13,17,21H,4,6,8-10,12H2,1-3H3,(H,22,23)/t13-,17+,19+,20-/m0/s1	GOADHRDZJUNBQS-KORVSZGISA-N	OC[C@@H](c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O)C
NPC142330	Urea	urea	CHEMBL985	1176	60.03	0.74	-1.014	-1.365	3.0	4.0	69.11	0.0	0.0	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)	XSQUKJJJFZCRTK-UHFFFAOYSA-N	C(=N)(N)O
NPC142339	Gama-Mangostin	1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one	CHEMBL260553	5464078	396.16	-2.853	2.688	5.987	6.0	4.0	111.13	4.0	3.0	InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3	VEZXFTKZUMARDU-UHFFFAOYSA-N	CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CC=C(C)C)O)O)C
NPC14234	Hydroxy-Gamma-Sanshool	(2E,4E,8Z,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide	CHEMBL3086846	14135317	289.2	-2.51	0.87	1.324	3.0	2.0	49.33	10.0	0.0	InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+	CRPPMKFSMRODIQ-JDXPBYPHSA-N	C/C=C/C=C/C=C\CC/C=C/C=C/C(=NCC(O)(C)C)O
NPC142340	OHEFFKYYKJVVOX-QMMMGPOBSA-N	n.a.	n.a.	6971127	128.12	-1.767	2.025	2.475	1.0	1.0	20.23	3.0	0.0	InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3/t8-/m0/s1	OHEFFKYYKJVVOX-QMMMGPOBSA-N	CC(=CCC[C@H](C)O)C
NPC142341	CUVLOCDGQCUQSI-KHPPLWFESA-N	n.a.	n.a.	5312399	226.19	-3.34	2.706	4.242	2.0	1.0	37.3	11.0	0.0	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-11H,2-9,12-13H2,1H3,(H,15,16)/b11-10-	CUVLOCDGQCUQSI-KHPPLWFESA-N	CCCCCCCCC/C=C\CCC(=O)O
NPC142349	CQSQPVBCEOJOFH-CXAGYDPISA-N	n.a.	n.a.	51354125	416.06	-2.434	0.479	1.166	8.0	3.0	122.52	2.0	5.0	InChI=1S/C20H16O8S/c21-13-10-17(22)20(12-6-3-9-16(19(12)13)28-29(23,24)25)26-14-7-1-4-11-5-2-8-15(27-20)18(11)14/h1-9,13,17,21-22H,10H2,(H,23,24,25)/t13-,17-/m1/s1	CQSQPVBCEOJOFH-CXAGYDPISA-N	c1cc2cccc3c2c(c1)OC1(c2cccc(c2[C@@H](C[C@H]1O)O)OS(=O)(=O)O)O3
NPC142352	Alboatisins B	n.a.	CHEMBL228664	16737107	348.19	-2.956	0.473	0.337	5.0	3.0	94.83	1.0	5.0	InChI=1S/C20H28O5/c1-10-11-7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(22)20(13,16(10)24)17(25)15(11)23/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15-,17+,18+,19+,20-/m0/s1	NAJAPJJKLLFJJT-JFJWUTIJSA-N	C=C1[C@@H]2C[C@H]3[C@]4(C)CCC[C@](C)(C=O)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]([C@H]2O)O)O
NPC142356	DPUBTAIUQYXFDA-RAWPCXBLSA-N	n.a.	n.a.	21634995	659.44	-3.887	3.765	5.077	9.0	5.0	145.55	12.0	4.0	InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)/t25-,26-,27-,28+,29-,30-,32+,33+,34+,35-,37-,38+/m0/s1	DPUBTAIUQYXFDA-RAWPCXBLSA-N	C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@H](CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)N=C(C)O)[C@@]1(C)CCC(=O)O
NPC142361	3-Alpha-Hydroxy-7,24-Diene-Tirucallic Acid	(2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid	CHEMBL3289099	158143	456.36	-4.863	5.064	7.089	3.0	2.0	57.53	5.0	4.0	InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,25+,28+,29-,30+/m0/s1	CGPBVNAIDFBRJG-HVGLGGOPSA-N	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O)C
NPC142364	KJQLCOYWBFUGEH-RUGDWHBFSA-N	n.a.	n.a.	n.a.	317.16	-2.828	2.285	2.326	5.0	1.0	51.16	1.0	5.0	InChI=1S/C18H23NO4/c1-21-17-13(20)9-18-4-2-5-19(18)6-3-11-7-14-15(23-10-22-14)8-12(11)16(17)18/h7-8,13,16-17,20H,2-6,9-10H2,1H3/p+1/t13-,16-,17+,18-/m0/s1	KJQLCOYWBFUGEH-RUGDWHBFSA-N	CO[C@@H]1[C@H](C[C@@]23CCC[NH+]3CCc3cc4c(cc3[C@@H]12)OCO4)O
NPC142366	FTFPXINQVCVDEY-UHFFFAOYSA-N	n.a.	n.a.	14585506	314.08	-3.818	2.807	3.262	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3	FTFPXINQVCVDEY-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3ccc(cc3)O)oc2c1OC)O
NPC142382	RNYBNBANBCQZON-UHFFFAOYSA-N	n.a.	n.a.	5088205	434.23	-4.222	3.557	3.079	7.0	1.0	98.5	8.0	4.0	InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3	RNYBNBANBCQZON-UHFFFAOYSA-N	CC1CC(C2(COC(=O)C)C(CCCC32CO3)C1(C)CCC1=CC(=O)OC1)OC(=O)C
NPC142387	WISSQECJGFKWLU-OWVCEBFMSA-N	n.a.	n.a.	50994308	452.37	-5.31	5.052	7.503	2.0	0.0	26.3	5.0	4.0	InChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3/t21-,22+,23-,26-,29+,30-,31+/m0/s1	WISSQECJGFKWLU-OWVCEBFMSA-N	CC(=C[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)OC)C
NPC142393	KEOQXENEHBJOJF-ABYWQDKMSA-N	n.a.	n.a.	n.a.	344.16	-4.196	3.783	4.875	5.0	1.0	68.9	2.0	4.0	InChI=1S/C20H24O5/c1-10-5-6-20(3,4)16-12(10)8-13-14(19(22)25-17(13)16)9-23-15-7-11(2)18(21)24-15/h7,9-10,13,15,17H,5-6,8H2,1-4H3/b14-9+/t10-,13+,15+,17-/m0/s1	KEOQXENEHBJOJF-ABYWQDKMSA-N	C[C@H]1CCC(C)(C)C2=C1C[C@@H]1/C(=C\O[C@H]3C=C(C)C(=O)O3)/C(=O)O[C@H]21
NPC142397	XYKZCBBJCYCJNG-CWMZOUAVSA-M	n.a.	n.a.	n.a.	464.19	-2.427	2.63	2.526	7.0	1.0	106.34	3.0	6.0	InChI=1S/C24H32O7S/c1-22-9-7-16(31-32(26,27)28)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)30-20)14-3-6-21(25)29-13-14/h3,6,13,15-20H,4-5,7-12H2,1-2H3,(H,26,27,28)/p-1/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1	XYKZCBBJCYCJNG-CWMZOUAVSA-M	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C[C@@H]3[C@]12O3)c1ccc(=O)oc1)OS(=O)(=O)[O-]
NPC142400	GDGWMBXSNPMXBY-SHSDOYLRSA-N	n.a.	n.a.	10038793	270.17	-2.605	2.098	2.442	3.0	1.0	36.1	2.0	3.0	InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12?,13-,17+/m1/s1	GDGWMBXSNPMXBY-SHSDOYLRSA-N	C=C[C@@H]1C2C=C(C)C[C@]1(c1ccc(nc1C2)O)N(C)C
NPC142404	VNUGYONVKHBAOG-YASWYFQMSA-N	n.a.	n.a.	n.a.	208.18	-3.956	3.399	3.332	1.0	0.0	17.07	3.0	2.0	InChI=1S/C60H102O27/c1-24(2)11-10-15-60(9,87-54-49(77)44(72)39(67)30(83-54)22-79-52-47(75)42(70)37(65)28(20-61)81-52)26-12-17-59(8)35(26)27(63)19-33-57(6)16-14-34(56(4,5)32(57)13-18-58(33,59)7)85-55-50(86-53-48(76)43(71)38(66)29(21-62)82-53)45(73)40(68)31(84-55)23-78-51-46(74)41(69)36(64)25(3)80-51/h11,25-55,61-77H,10,12-23H2,1-9H3/t25-,26+,27-,28-,29-,30-,31+,32-,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51-,52-,53+,54+,55-,57-,58-,59+,60-/m0/s1	VNUGYONVKHBAOG-YASWYFQMSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@]2(C)[C@H]1[C@H](C[C@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O1)O)O)O)C
NPC142405	Lupinifolin	(8S)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one	CHEMBL559980	10250777	406.18	-2.452	4.371	6.712	5.0	2.0	75.99	3.0	4.0	InChI=1S/C25H26O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-12,20,26,28H,10,13H2,1-4H3/t20-/m0/s1	PDTJZCUQXSFLDW-FQEVSTJZSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)C[C@@H](c3ccc(cc3)O)Oc12)O)C
NPC142411	PQNTWKDHNSWVPU-HEPZUBKKSA-N	n.a.	n.a.	n.a.	468.4	-6.955	5.682	8.277	2.0	0.0	26.3	6.0	5.0	InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24+,25+,26+,27-,29+,30-,31+,32-/m0/s1	PQNTWKDHNSWVPU-HEPZUBKKSA-N	CC(=CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)C)C
NPC142413	IYTCEJNETYVSPC-TYWAAFNRSA-N	n.a.	n.a.	n.a.	360.16	-2.761	2.484	2.026	6.0	2.0	89.13	9.0	2.0	InChI=1S/C20H24O6/c1-13(2)16(26-23)8-7-15(12-21)9-10-24-18-11-19(22)25-17-6-4-5-14(3)20(17)18/h4-6,9,11,16,21,23H,1,7-8,10,12H2,2-3H3/b15-9-/t16-/m0/s1	IYTCEJNETYVSPC-TYWAAFNRSA-N	C=C(C)[C@H](CC/C(=C/COc1cc(=O)oc2cccc(C)c12)/CO)OO
NPC142415	Oleanolic_Acid	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL168	10494	456.36	-4.646	5.137	6.645	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1	MIJYXULNPSFWEK-GTOFXWBISA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O
NPC142419	UKRJEVDCOVVSAB-BENTYHEHSA-N	n.a.	n.a.	198549	590.11	-5.367	1.461	2.429	13.0	10.0	241.74	3.0	6.0	InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1	UKRJEVDCOVVSAB-BENTYHEHSA-N	c1cc(c(cc1[C@@H]1[C@@H](c2c(cc(c3C(=O)[C@@H]([C@@H](c4ccc(c(c4)O)O)Oc23)O)O)O)C(=O)c2c(cc(cc2O1)O)O)O)O
NPC142423	Crotocembraneic Acid	(1Z,5E,9E,11E)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1-carboxylic acid	CHEMBL505258	5471235	302.22	-4.665	3.8	4.263	2.0	1.0	37.3	2.0	1.0	InChI=1S/C20H30O2/c1-15(2)18-12-11-17(4)8-5-7-16(3)9-6-10-19(14-13-18)20(21)22/h7,10-12,15H,5-6,8-9,13-14H2,1-4H3,(H,21,22)/b16-7+,17-11+,18-12+,19-10-	PJVZQWKLUCVIQA-RJVZQQKXSA-N	CC(C)/C/1=C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC1)\C(=O)O
NPC142426	HFOSABNORYNULM-MYRDXNBBSA-N	n.a.	n.a.	12442858	415.35	-5.898	5.139	6.377	3.0	2.0	52.82	2.0	5.0	InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,24-25,29-30H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1	HFOSABNORYNULM-MYRDXNBBSA-N	C[C@@H]1CCC(=NC1)[C@@H](C)[C@H]1[C@@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O
NPC142429	CQJQKNXOVRQJAK-INIZCTEOSA-O	n.a.	n.a.	49831395	340.15	-3.145	3.038	2.125	5.0	1.0	50.93	3.0	4.0	InChI=1S/C20H21NO4/c1-23-18-9-13-6-16-15-10-20(25-3)19(24-2)8-12(15)4-5-21(16)11-14(13)7-17(18)22/h7-11,16H,4-6H2,1-3H3/p+1/t16-/m0/s1	CQJQKNXOVRQJAK-INIZCTEOSA-O	COc1cc2C[C@H]3c4cc(c(cc4CC[N+]3=Cc2cc1O)OC)OC
NPC142438	1-(Prop-2-Enyldisulfanyl)Propane	1-(prop-2-enyldisulfanyl)propane	CHEMBL3187351	16591	148.04	-3.683	3.106	2.823	0.0	0.0	0.0	5.0	0.0	InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3	FCSSPCOFDUKHPV-UHFFFAOYSA-N	CCCSSCC=C
NPC142458	ZNJBTMQHIJSDMH-HJTNQMAYSA-N	n.a.	n.a.	n.a.	596.22	-4.177	3.521	3.294	10.0	5.0	157.91	13.0	4.0	InChI=1S/C34H32N2O8/c1-43-31-19-22(5-13-29(31)39)17-27(33(41)35-16-15-21-3-9-25(37)10-4-21)28(18-23-6-14-30(40)32(20-23)44-2)34(42)36-24-7-11-26(38)12-8-24/h3-14,17-20,37-40H,15-16H2,1-2H3,(H,35,41)(H,36,42)/b27-17-,28-18-	ZNJBTMQHIJSDMH-HJTNQMAYSA-N	COc1cc(ccc1O)/C=C(/C(=C/c1ccc(c(c1)OC)O)/C(=O)Nc1ccc(cc1)O)\C(=NCCc1ccc(cc1)O)O
NPC142470	XFZKHSZPVLBKOD-DROOZSJHSA-N	n.a.	n.a.	n.a.	1786.91	-2.422	1.5	2.94	39.0	22.0	617.65	34.0	12.0	InChI=1S/C85H142O39/c1-37-52(92)57(97)63(103)74(115-37)110-28-18-14-10-11-15-19-40(87)20-16-12-13-17-21-48(118-75-61(101)54(94)46(90)33-112-75)72(108)120-68-39(3)117-79(69(66(68)106)122-77-65(105)59(99)67(38(2)116-77)121-76-62(102)55(95)47(91)34-113-76)124-71(107)43-30-80(4,5)29-42-41-22-23-51-81(6)31-44(88)70(82(7,36-86)50(81)24-25-84(51,9)83(41,8)26-27-85(42,43)109)123-78-64(104)58(98)56(96)49(119-78)35-114-73-60(100)53(93)45(89)32-111-73/h22,37-40,42-70,73-79,86-106,109H,10-21,23-36H2,1-9H3/t37-,38-,39+,40-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57+,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68-,69+,70-,73-,74+,75-,76-,77-,78-,79-,81-,82-,83+,84+,85+/m0/s1	XFZKHSZPVLBKOD-DROOZSJHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OCCCCCCC[C@@H](CCCCCC[C@H](C(=O)O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)OC(=O)[C@@H]2CC(C)(C)C[C@H]3C4=CC[C@@H]5[C@@]6(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@]23O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O2)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O1)O)O)O
NPC142491	RNAOSOMTAGOVSH-UHFFFAOYSA-N	n.a.	n.a.	n.a.	372.14	-0.842	-0.682	-1.247	9.0	4.0	134.91	4.0	3.0	InChI=1S/C17H24O9/c1-8-3-11(19)10-4-17(8,24-7-9(10)6-23-2)26-16-15(22)14(21)13(20)12(5-18)25-16/h3,7,10,12-16,18,20-22H,4-6H2,1-2H3	RNAOSOMTAGOVSH-UHFFFAOYSA-N	CC1=CC(=O)C2CC1(OC=C2COC)OC1C(C(C(C(CO)O1)O)O)O
NPC142492	Cyclopentane	cyclopentane	CHEMBL1370850	9253	70.08	-2.68	2.178	2.874	0.0	0.0	0.0	0.0	1.0	InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2	RGSFGYAAUTVSQA-UHFFFAOYSA-N	C1CCCC1
NPC142495	GAZAWYKMEQJTCX-UHFFFAOYSA-N	n.a.	n.a.	70698170	344.09	-3.763	2.812	3.497	7.0	2.0	98.36	4.0	3.0	InChI=1S/C18H16O7/c1-22-9-4-12(20)18-13(21)8-14(25-17(18)5-9)10-6-15(23-2)16(24-3)7-11(10)19/h4-8,19-20H,1-3H3	GAZAWYKMEQJTCX-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3cc(c(cc3O)OC)OC)oc2c1)O
NPC142517	ZVTPITMTNGHPJR-ZJKBQLIWSA-N	n.a.	n.a.	21604163	454.34	-4.631	4.529	5.395	3.0	2.0	57.53	1.0	6.0	InChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)12-8-20-28(6)10-7-19-26(3,4)23(31)9-11-27(19,5)21(28)15-18-16-30(18,20)22(29)17-25/h8,18-19,21-23,31H,7,9-17H2,1-6H3,(H,32,33)/t18-,19+,21-,22-,23+,27+,28+,29-,30-/m1/s1	ZVTPITMTNGHPJR-ZJKBQLIWSA-N	CC1(C)CC[C@@]2(CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4C[C@@H]4C[C@]34[C@@H]2C1)O)C(=O)O
NPC142528	Maplexin E	[(2R,3S,4R,5S)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL1933686	56835121	620.1	-2.808	0.611	1.326	17.0	10.0	290.43	10.0	4.0	InChI=1S/C27H24O17/c28-12-1-9(2-13(29)20(12)34)25(38)42-8-19-24(44-27(40)11-5-16(32)22(36)17(33)6-11)23(37)18(7-41-19)43-26(39)10-3-14(30)21(35)15(31)4-10/h1-6,18-19,23-24,28-37H,7-8H2/t18-,19+,23+,24+/m0/s1	BPVTXEMSGYROPO-PLXZFBFJSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](CO1)OC(=O)c1cc(c(c(c1)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC142529	(1S,2R,5R,6S,7S,8S,10R)-6-Hydroxy-2-Methoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide	(3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione	CHEMBL1911131	54671716	294.15	-2.8	1.618	1.067	5.0	1.0	72.83	1.0	3.0	InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1	FAIKGOKPMORPNZ-HFOVEJHBSA-N	CO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2O)C(=C)C(=O)O1)C
NPC142538	VWQAUBJBEMSAFZ-RKADASEPSA-N	n.a.	n.a.	10365989	440.34	-4.845	4.294	4.148	4.0	0.0	49.74	4.0	4.0	InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18?,19-,20+,21-,22-,23-,27+,28+/m0/s1	VWQAUBJBEMSAFZ-RKADASEPSA-N	C/C=C(\C)/C(=NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@H]2C1=O)C(C)N(C)C)O
NPC142540	Viscidulin Iii	2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one	CHEMBL465771	5271991	346.07	-3.954	2.25	2.7	8.0	4.0	129.59	3.0	3.0	InChI=1S/C17H14O8/c1-23-15-8(19)4-3-7(18)14(15)12-6-10(21)13-9(20)5-11(22)16(24-2)17(13)25-12/h3-6,18-20,22H,1-2H3	CPFJPTACQDZPLS-UHFFFAOYSA-N	COc1c(O)ccc(c1c1cc(=O)c2c(o1)c(OC)c(cc2O)O)O
NPC142543	QSIXTSXIETZHGN-UHFFFAOYSA-N	n.a.	n.a.	192490	384.12	-3.899	2.758	3.911	7.0	4.0	120.36	4.0	3.0	InChI=1S/C21H20O7/c1-10(2)4-5-11-8-14(23)15(24)9-12(11)20-21(27-3)19(26)17-16(28-20)7-6-13(22)18(17)25/h4,6-9,22-25H,5H2,1-3H3	QSIXTSXIETZHGN-UHFFFAOYSA-N	CC(=CCc1cc(c(cc1c1c(c(=O)c2c(ccc(c2O)O)o1)OC)O)O)C
NPC142545	GNYVOEXXKNWJAI-CETRPMQOSA-N	n.a.	n.a.	n.a.	352.22	-2.72	1.113	1.589	5.0	4.0	97.99	6.0	2.0	InChI=1S/C20H32O5/c1-12-6-8-16-19(3,10-9-17(23)20(16,4)18(24)25)14(12)7-5-13(2)15(22)11-21/h14-17,21-23H,1-2,5-11H2,3-4H3,(H,24,25)/t14-,15+,16+,17+,19+,20+/m0/s1	GNYVOEXXKNWJAI-CETRPMQOSA-N	C=C1CC[C@@H]2[C@](C)(CC[C@H]([C@]2(C)C(=O)O)O)[C@H]1CCC(=C)[C@@H](CO)O
NPC142547	(+)-Chicanine	4-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol	CHEMBL3290511	53360432	342.15	-5.243	4.018	4.52	5.0	1.0	57.15	3.0	4.0	InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m1/s1	JPDORDSJPIKURD-JJWOIWCPSA-N	COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc2c(c1)OCO2
NPC142563	Costatolide	n.a.	CHEMBL7187	461128	370.18	-3.452	4.38	5.59	5.0	1.0	68.9	2.0	4.0	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1	NIDRYBLTWYFCFV-PZROIBLQSA-N	CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@H]([C@@H](O1)C)C
NPC142569	JUVRJUWZCPMWHK-REQPWYKOSA-N	n.a.	n.a.	11453141	428.4	-6.96	5.641	7.577	1.0	1.0	20.23	2.0	5.0	InChI=1S/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20-,21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1	JUVRJUWZCPMWHK-REQPWYKOSA-N	C[C@H](CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C
NPC142583	6Beta-Hydroxygenipin	methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate	CHEMBL2316923	71577496	242.08	-0.395	0.088	-0.049	6.0	3.0	96.22	3.0	2.0	InChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8-,9+,11-/m1/s1	QMBSLGFBNUKGRJ-SDNRWEOFSA-N	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](O)C=C2CO)O
NPC142588	FZQKVXUXKVNUBG-UHFFFAOYSA-N	n.a.	n.a.	21678577	228.08	-3.331	3.07	3.086	3.0	3.0	60.69	0.0	3.0	InChI=1S/C14H12O3/c15-10-3-4-12-8(5-10)1-2-9-6-11(16)7-13(17)14(9)12/h3-7,15-17H,1-2H2	FZQKVXUXKVNUBG-UHFFFAOYSA-N	C1Cc2cc(cc(c2-c2ccc(cc12)O)O)O
NPC142589	GVQNYSGSGPTXSI-AATLWQCWSA-N	n.a.	n.a.	21631096	170.13	-0.691	1.998	1.245	2.0	2.0	40.46	2.0	3.0	InChI=1S/C10H18O2/c1-10(6-12)8-3-2-7(5-11)9(10)4-8/h7-9,11-12H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1	GVQNYSGSGPTXSI-AATLWQCWSA-N	C[C@@]1(CO)[C@H]2CC[C@@H](CO)[C@@H]1C2
NPC142591	VQUPQWGKORWZII-RPJYBVRZSA-N	n.a.	n.a.	101937309	624.28	-3.077	3.768	4.972	9.0	2.0	93.09	3.0	8.0	InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20+,21-/m0/s1	VQUPQWGKORWZII-RPJYBVRZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1C(=O)c2c(cc(cc2O[C@@H]1c1ccc(cc1)O)O)O)O)O)O
NPC142597	WGIYGODPCLMGQH-JODVHQMASA-N	n.a.	n.a.	9807220	536.44	-5.177	5.809	8.407	0.0	0.0	0.0	13.0	1.0	InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20-,35-24+,36-25+,37-27-	WGIYGODPCLMGQH-JODVHQMASA-N	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C)\C=C\C=C(\C)/C=C/C1C(=CCCC1(C)C)C)/C)/C)/C)C
NPC142606	WEFMOGRHGUPGMA-SNVBAGLBSA-N	n.a.	n.a.	6452262	204.09	-1.414	0.534	0.608	4.0	2.0	52.57	0.0	3.0	InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m1/s1	WEFMOGRHGUPGMA-SNVBAGLBSA-N	c1cc2c(cc1O)CN1CC[C@H](C1=N2)O
NPC14262	HXDMVLNKWWFVGR-CIJNOWTPSA-N	n.a.	n.a.	101730879	354.16	-1.997	1.006	0.313	6.0	2.0	78.87	1.0	5.0	InChI=1S/C20H22N2O4/c1-11(23)12-9-26-10-20(25)14(12)7-16-19(8-17(20)21-16)13-5-3-4-6-15(13)22(2)18(19)24/h3-6,9,14,16-17,21,25H,7-8,10H2,1-2H3/t14-,16+,17+,19-,20-/m0/s1	HXDMVLNKWWFVGR-CIJNOWTPSA-N	CC(=O)C1=COC[C@@]2([C@H]1C[C@@H]1[C@]3(C[C@H]2N1)c1ccccc1N(C)C3=O)O
NPC142621	DTBHRRDGLARWLZ-UHFFFAOYSA-N	n.a.	n.a.	137549	394.27	-4.26	3.6	4.037	5.0	2.0	83.83	6.0	2.0	InChI=1S/C8H9/c1-7-5-3-4-6-8(7)2/h3-6H,1H2,2H3	DTBHRRDGLARWLZ-UHFFFAOYSA-N	C=C1[CH]C=CC=C1C
NPC142632	QWEVHFZAGOSIKY-UHFFFAOYSA-N	n.a.	n.a.	23259953	270.09	-3.806	2.753	3.363	4.0	2.0	66.76	5.0	2.0	InChI=1S/C16H14O4/c1-2-3-11-4-6-13(7-5-11)20-15-9-12(10-17)8-14(18)16(15)19/h2,4-10,18-19H,1,3H2	QWEVHFZAGOSIKY-UHFFFAOYSA-N	C=CCc1ccc(cc1)Oc1cc(cc(c1O)O)C=O
NPC142636	BDEXCZWSCNDJPX-SRFRYMCVSA-N	n.a.	n.a.	n.a.	458.38	-4.572	4.523	5.858	3.0	3.0	60.69	5.0	5.0	InChI=1S/C30H50O3/c1-19(2)15-21(32)16-20(17-31)22-9-11-28(6)24-8-7-23-26(3,4)25(33)10-12-29(23)18-30(24,29)14-13-27(22,28)5/h15,20-25,31-33H,7-14,16-18H2,1-6H3/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1	BDEXCZWSCNDJPX-SRFRYMCVSA-N	CC(=C[C@H](C[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O)O)C
NPC142643	MCWIBQXSOJFMTL-AETLKFDBSA-N	n.a.	n.a.	10036919	136.13	-4.19	3.419	3.742	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H20O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9,12-13H,2,4-5,7-8H2,1,3H3/t9-,12+,13-,15-/m0/s1	MCWIBQXSOJFMTL-AETLKFDBSA-N	C[C@H]1CCC=C2CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@@]12C
NPC142649	Mulin-12-Ene-11,14-Dion-20-Oic Acid	(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-7,10-dioxo-3-propan-2-yl-1,2,3,4,5,6,10a,10b-octahydrocyclohepta[g]indene-3a-carboxylic acid	CHEMBL520932	21668790	332.2	-3.948	2.449	3.067	4.0	1.0	71.44	2.0	3.0	InChI=1S/C20H28O4/c1-11(2)13-5-6-14-17-15(21)9-12(3)16(22)10-19(17,4)7-8-20(13,14)18(23)24/h9,11,13-14,17H,5-8,10H2,1-4H3,(H,23,24)/t13-,14+,17-,19+,20+/m1/s1	GJCBFSOLWIBJCP-FQUQYDMUSA-N	O=C1C=C(C)C(=O)C[C@]2([C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C(=O)O)C(C)C)C
NPC142661	JLFCLOAUAWYYDP-QFONGDMWSA-N	n.a.	n.a.	n.a.	1424.68	-2.77	1.246	1.665	32.0	17.0	498.04	19.0	11.0	InChI=1S/C67H108O32/c1-26-38(72)42(76)47(81)56(90-26)97-53-34(25-87-27(2)70)94-55(51(85)46(53)80)89-24-33-41(75)45(79)50(84)59(93-33)99-61(86)67-18-16-62(3,4)20-29(67)28-10-11-36-64(7)14-13-37(63(5,6)35(64)12-15-66(36,9)65(28,8)17-19-67)95-60-54(98-58-49(83)44(78)40(74)32(22-69)92-58)52(30(71)23-88-60)96-57-48(82)43(77)39(73)31(21-68)91-57/h10,26,29-60,68-69,71-85H,11-25H2,1-9H3/t26-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39+,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53+,54+,55+,56-,57-,58-,59-,60-,64-,65+,66+,67-/m0/s1	JLFCLOAUAWYYDP-QFONGDMWSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O
NPC142673	HBKIALJIFFUWAL-UXHQQXGJSA-N	n.a.	n.a.	5476723	1104.71	-1.032	4.8	11.666	14.0	6.0	234.42	48.0	2.0	InChI=1S/C65H100O14/c1-4-7-10-11-12-13-14-15-16-17-18-19-24-31-36-43-57(68)79-54(48-77-55(66)41-34-29-25-20-22-27-32-39-52-46-44-50(37-8-5-2)58(62(69)70)60(52)64(73)74)49-78-56(67)42-35-30-26-21-23-28-33-40-53-47-45-51(38-9-6-3)59(63(71)72)61(53)65(75)76/h11-16,32-33,39-40,44-47,50-54,58-61H,4-10,17-31,34-38,41-43,48-49H2,1-3H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)/b12-11+,14-13+,16-15+,39-32+,40-33+	HBKIALJIFFUWAL-UXHQQXGJSA-N	CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C1C=CC(CCCC)C(C1C(=O)O)C(=O)O)COC(=O)CCCCCCC/C=C/C1C=CC(CCCC)C(C1C(=O)O)C(=O)O
NPC142675	ZOIAVVNLMDKOIV-BPYQQJMWSA-N	n.a.	n.a.	6440207	407.19	-2.043	0.949	1.347	8.0	0.0	99.21	2.0	2.0	InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1	ZOIAVVNLMDKOIV-BPYQQJMWSA-N	C/C=C/1\C[C@@H](C)[C@@](C)(C(=O)OCC2=CCN(C)CC[C@H](C2=O)OC1=O)OC(=O)C
NPC142688	Methyl 4,5-Dibromo-1H-Pyrrole-2-Carboxylate	methyl 4,5-dibromo-1H-pyrrole-2-carboxylate	CHEMBL391386	324097	280.87	-3.347	2.623	2.542	3.0	1.0	42.09	2.0	1.0	InChI=1S/C6H5Br2NO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3	ISQWCRSAYRXYRS-UHFFFAOYSA-N	COC(=O)c1[nH]c(c(c1)Br)Br
NPC14269	TYQRTQZWHUXDLG-UHFFFAOYSA-N	n.a.	n.a.	213821	306.22	-4.513	4.24	4.803	3.0	1.0	46.53	12.0	1.0	InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3	TYQRTQZWHUXDLG-UHFFFAOYSA-N	CCCCCCCCCC(=O)CCc1ccc(c(c1)OC)O
NPC142691	RJGBSYZFOCAGQY-UHFFFAOYSA-N	n.a.	n.a.	6208	126.03	-1.116	1.174	1.049	3.0	0.0	39.44	2.0	1.0	InChI=1S/C6H6O3/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3	RJGBSYZFOCAGQY-UHFFFAOYSA-N	COc1ccc(C=O)o1
NPC142703	(1R,3S,4S,5S)-3-((E)-3-(3,4-Dihydroxyphenyl)Acryloyloxy)-1,4,5-Trihydroxycyclohexanecarboxylic Acid	(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid	CHEMBL366760	12310830	354.1	-1.547	-0.072	0.109	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m0/s1	CWVRJTMFETXNAD-KJOPMHRFSA-N	O=C(O[C@H]1C[C@](O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
NPC142707	UDYKDZHZAKSYCO-LSSWMSPRSA-N	n.a.	CHEMBL288273	3002104	934.07	-4.542	0.862	1.529	26.0	16.0	455.18	0.0	10.0	InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11?,31-,34?,35?,36?/m1/s1	UDYKDZHZAKSYCO-LSSWMSPRSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)OC3C(COC2=O)OC(=O)c2cc(c(c(c2-c2c4c(-c5c6c(c(c(c5O)O)O)[C@H](C(C3OC4=O)OC6=O)O)c(c(c2O)O)O)O)O)O)c(c(c1O)O)O
NPC142712	(20R)-30-Norlupane-3Alpha,20-Diol	(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol	CHEMBL3109387	76310266	430.38	-5.723	5.309	6.206	2.0	2.0	40.46	1.0	5.0	InChI=1S/C29H50O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-24,30-31H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,26-,27+,28-,29-/m1/s1	QZOQRCLOUAWPGS-QFFCLUIXSA-N	C[C@H]([C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]12)O
NPC142713	PMLLAVDHHRGJSW-UHFFFAOYSA-N	n.a.	n.a.	n.a.	538.17	-1.983	0.814	0.764	13.0	5.0	190.67	3.0	4.0	InChI=1S/C19H17NO4/c1-20-6-5-10-7-15-19(24-9-23-15)17-11-3-4-14(21)18(22-2)12(11)8-13(20)16(10)17/h3-4,7-8,21H,5-6,9H2,1-2H3	PMLLAVDHHRGJSW-UHFFFAOYSA-N	CN1CCc2cc3c(c4c5ccc(c(c5cc1c24)OC)O)OCO3
NPC142718	YPTMXINWVADWFE-PMEUIPBUSA-N	n.a.	n.a.	n.a.	494.22	-2.555	0.813	0.626	10.0	8.0	180.3	11.0	3.0	InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-15-5-10-19(29)20(30)11-15)12-17(28)8-3-14-1-6-16(27)7-2-14/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21+,22-,23+,24+,25-/m1/s1	YPTMXINWVADWFE-PMEUIPBUSA-N	c1cc(ccc1CC[C@H](C[C@@H](CCc1ccc(c(c1)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O)O)O
NPC142722	FFZOAPJPYGCIJP-UHFFFAOYSA-N	n.a.	n.a.	11300467	280.08	-3.652	2.151	1.858	5.0	1.0	63.83	2.0	4.0	InChI=1S/C16H12N2O3/c1-21-10-2-3-11-12-4-5-17-13-6-9(8-19)16(20)18(15(12)13)14(11)7-10/h2-7,19H,8H2,1H3	FFZOAPJPYGCIJP-UHFFFAOYSA-N	COc1ccc2c3ccnc4cc(CO)c(=O)n(c2c1)c34
NPC142725	CIGQSFSQDIHCFO-QEJZJMRPSA-N	n.a.	n.a.	n.a.	234.16	-2.921	3.288	3.345	2.0	2.0	40.46	4.0	1.0	InChI=1S/C15H22O2/c1-10(2)9-14(16)15(17)12(4)13-7-5-11(3)6-8-13/h5-9,12,14-17H,1-4H3/t12-,14-,15-/m0/s1	CIGQSFSQDIHCFO-QEJZJMRPSA-N	CC(=C[C@@H]([C@H]([C@@H](C)c1ccc(C)cc1)O)O)C
NPC14273	WNVDKDQMWFSCPI-UHFFFAOYSA-N	n.a.	n.a.	5317634	276.17	-3.266	3.056	3.246	3.0	3.0	60.69	9.0	0.0	InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2	WNVDKDQMWFSCPI-UHFFFAOYSA-N	C=CCCCCCC(C(CC#CC#CC(C=C)O)O)O
NPC142731	Ddd01025617	(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL1933859	9838882	288.06	-2.725	0.259	0.853	6.0	4.0	107.22	1.0	3.0	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m1/s1	PADQINQHPQKXNL-CABCVRRESA-N	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O
NPC142742	YVLOWIIIBDVWOW-GOHHXVKMSA-N	n.a.	n.a.	129316160	864.58	-3.957	4.019	8.018	15.0	7.0	231.13	38.0	2.0	InChI=1S/C45H84O15/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-36(47)55-30-33(58-37(48)28-26-24-22-20-17-14-12-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h33-35,38-46,49-54H,3-32H2,1-2H3/t33-,34-,35-,38+,39+,40+,41+,42-,43-,44-,45+/m1/s1	YVLOWIIIBDVWOW-GOHHXVKMSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)OC(=O)CCCCCCCCCCCCC
NPC142752	ZZAINMHCOZIURO-ZQOIOIDESA-N	n.a.	n.a.	n.a.	389.98	-4.679	3.685	4.226	2.0	0.0	18.46	4.0	2.0	InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(18-12)11(17)8-13(19-15)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12-,13+,14+,15+/m0/s1	ZZAINMHCOZIURO-ZQOIOIDESA-N	C#C/C=C\C[C@H]1[C@H]2C[C@H]([C@@H](C[C@H]([C@H](CC)Br)O2)Br)O1
NPC142753	NPJICTMALKLTFW-MSNYQJDCSA-N	n.a.	n.a.	n.a.	576.44	-5.354	5.442	6.358	6.0	4.0	99.38	9.0	5.0	InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26?,27+,28+,29-,30-,31+,32-,33?,34+,35-/m1/s1	NPJICTMALKLTFW-MSNYQJDCSA-N	CC[C@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(C)C
NPC142754	Beta-Amyrone	(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one	CHEMBL461060	12306160	424.37	-6.974	5.818	7.565	1.0	0.0	17.07	0.0	5.0	InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1	LIIFBMGUDSHTOU-CFYIDONUSA-N	O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C
NPC142756	WDMVIHZXOHPIHJ-MCQWJBQLSA-N	n.a.	CHEMBL454779	10054800	632.28	-3.723	1.783	3.243	12.0	3.0	171.19	6.0	7.0	InChI=1S/C33H44O12/c1-16-9-26(43-18(3)36)33(39)29(41-16)44-23-11-20-5-6-22-21(31(20,15-34)12-24(23)45-33)7-8-30(4)28(19-10-27(37)40-14-19)25(42-17(2)35)13-32(22,30)38/h10,15-16,20-26,28-29,38-39H,5-9,11-14H2,1-4H3/t16-,20+,21+,22-,23-,24-,25-,26+,28+,29+,30-,31-,32+,33+/m1/s1	WDMVIHZXOHPIHJ-MCQWJBQLSA-N	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](C[C@]45O)OC(=O)C)[C@]3(C[C@H]1O2)C=O)O)OC(=O)C
NPC142759	Zedoarondiol	(3S,3aS,8R,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one	CHEMBL2332427	14632998	252.17	-3.093	2.002	2.137	3.0	2.0	57.53	0.0	2.0	InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14+,15-/m1/s1	TXIKNNOOLCGADE-PAPYEOQZSA-N	CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@@](C)(CC1=O)O)C
NPC142770	HHRIEKBNNZXBCO-IMMAGOLZSA-N	n.a.	n.a.	n.a.	554.36	-3.359	5.629	9.193	6.0	3.0	96.22	17.0	3.0	InChI=1S/C25H28O9/c1-7-12(2)22(28)30-11-14-8-16(26)20-18(31-14)10-17-15(21(20)27)9-19(24(4,5)34-17)32-23(29)25(6)13(3)33-25/h7-8,10,13,19,27H,9,11H2,1-6H3/b12-7-/t13-,19-,25-/m0/s1	HHRIEKBNNZXBCO-IMMAGOLZSA-N	C/C=C(/C)\C(=O)OCc1cc(=O)c2c(cc3c(C[C@@H](C(C)(C)O3)OC(=O)[C@]3(C)[C@H](C)O3)c2O)o1
NPC142771	LNCBEMLMMVNPOD-UHFFFAOYSA-N	n.a.	n.a.	44260074	420.11	-3.829	2.315	2.524	10.0	3.0	137.05	6.0	3.0	InChI=1S/C20H20O10/c1-25-15-9(21)6-8(7-10(15)22)14-17(26-2)12(23)11-13(24)18(27-3)20(29-5)19(28-4)16(11)30-14/h6-7,21-22,24H,1-5H3	LNCBEMLMMVNPOD-UHFFFAOYSA-N	COc1c(cc(cc1O)c1c(c(=O)c2c(c(c(c(c2o1)OC)OC)OC)O)OC)O
NPC142774	PRVWZKPLARREKH-UHFFFAOYSA-N	n.a.	n.a.	5351486	356.32	-4.51	4.011	4.721	2.0	0.0	6.48	1.0	5.0	InChI=1S/C24H40N2.ClH/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5;/h6,16,18-22H,7-15H2,1-5H3;1H	PRVWZKPLARREKH-UHFFFAOYSA-N	CC1C2CCC3C4CC=C5CC(CCC5(C)C4CCC23CN1C)N(C)C.Cl
NPC142801	RBLSXVITVQCZSU-UVRZSJBRSA-N	n.a.	n.a.	n.a.	310.11	-1.423	0.009	0.253	7.0	2.0	102.29	3.0	3.0	InChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h15,17-18,22H,2,6-14H2,1,3-5H3/t15-,17-,18+,20-,21+/m1/s1	RBLSXVITVQCZSU-UVRZSJBRSA-N	C[C@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)CCO
NPC142805	KRLGALLDUXJJQN-ASCUOWJESA-N	n.a.	n.a.	n.a.	316.2	-3.74	3.291	3.44	3.0	1.0	50.44	3.0	3.0	InChI=1S/C20H28O3/c1-13-17(21)11-16-15(5-6-18(22)19(16,2)3)20(13,4)9-7-14-8-10-23-12-14/h8,10-13,15,18,22H,5-7,9H2,1-4H3/t13-,15+,18+,20+/m0/s1	KRLGALLDUXJJQN-ASCUOWJESA-N	C[C@H]1C(=O)C=C2[C@@H](CC[C@H](C2(C)C)O)[C@]1(C)CCc1ccoc1
NPC142809	ZTHVHELPCLGXHF-UHFFFAOYSA-N	n.a.	n.a.	10512	364.18	-2.634	1.924	1.841	5.0	0.0	42.01	1.0	7.0	InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3	ZTHVHELPCLGXHF-UHFFFAOYSA-N	COc1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C3C6C5CC14
NPC142811	WFHGECVQFSCFBB-UHFFFAOYSA-N	n.a.	n.a.	5315891	218.06	-2.892	1.694	1.831	4.0	1.0	67.51	1.0	2.0	InChI=1S/C12H10O4/c1-6-3-10(15)12-9(7(2)13)4-8(14)5-11(12)16-6/h3-5,14H,1-2H3	WFHGECVQFSCFBB-UHFFFAOYSA-N	Cc1cc(=O)c2c(cc(cc2o1)O)C(=O)C
NPC142833	FUGDHQXYVPQGLJ-UHFFFAOYSA-N	n.a.	n.a.	77153	210.2	-4.208	3.876	4.745	1.0	0.0	17.07	0.0	1.0	InChI=1S/C14H26O/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-14/h1-13H2	FUGDHQXYVPQGLJ-UHFFFAOYSA-N	C1CCCCCCC(=O)CCCCCC1
NPC142836	XDAXWJHQKZRSEY-WLMOFNDASA-N	n.a.	n.a.	102000759	640.2	-1.977	-0.263	-0.244	16.0	10.0	265.52	11.0	4.0	InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1	XDAXWJHQKZRSEY-WLMOFNDASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OC[C@H](c2ccc(c(c2)O)O)O)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC14284	BZMAMKVTSYOXJO-OIHOHIAZSA-N	n.a.	n.a.	101277402	388.19	-5.447	3.01	3.433	6.0	0.0	71.06	2.0	6.0	InChI=1S/C22H28O6/c1-10-12-7-13-15-21(8-12,17(10)26-11(2)23)19(24)28-14-5-6-20(3,4)16-18(27-13)25-9-22(14,15)16/h12-18H,1,5-9H2,2-4H3/t12-,13-,14+,15-,16-,17-,18+,21+,22+/m1/s1	BZMAMKVTSYOXJO-OIHOHIAZSA-N	C=C1[C@@H]2C[C@@H]3[C@@H]4[C@@](C2)([C@@H]1OC(=O)C)C(=O)O[C@H]1CCC(C)(C)[C@H]2[C@@H](OC[C@@]412)O3
NPC142845	RAJDDCCSNZAPCH-UHFFFAOYSA-N	n.a.	n.a.	5316959	336.06	-5.878	3.318	4.057	6.0	0.0	67.13	0.0	6.0	InChI=1S/C19H12O6/c20-19-11-3-9-1-2-21-12(9)5-14(11)25-17-7-22-13-6-16-15(23-8-24-16)4-10(13)18(17)19/h1-6,17-18H,7-8H2	RAJDDCCSNZAPCH-UHFFFAOYSA-N	c1coc2cc3c(cc12)C(=O)C1c2cc4c(cc2OCC1O3)OCO4
NPC142850	LGOFPEZSCRRDEE-LPFYMPNOSA-N	n.a.	n.a.	n.a.	838.67	-3.248	7.442	10.441	7.0	3.0	105.45	25.0	5.0	InChI=1S/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h13-14,16-17,27,37-39,41-46,48-51,55-57H,8-12,15,18-26,28-36H2,1-7H3/b14-13-,17-16-/t38-,39+,41+,42-,43+,44-,45+,46+,48+,49-,50+,51+,52+,53-/m1/s1	LGOFPEZSCRRDEE-LPFYMPNOSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]5(C)CC[C@H]34)C2)O1)O)O)O
NPC142860	Naringin	(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL451532	442428	580.18	-4.189	0.047	0.589	14.0	8.0	225.06	6.0	5.0	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	DFPMSGMNTNDNHN-ZPHOTFPESA-N	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC142863	(R)-7-Hydroxy-4-(4-Hydroxyphenyl)-6-(4-Methoxy-6-Oxo-6H-Pyran-2-Yl)-5-Methylchroman-2-One	(4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydrochromen-2-one	CHEMBL381403	44407909	394.11	-4.388	2.772	3.895	7.0	2.0	106.2	3.0	4.0	InChI=1S/C22H18O7/c1-11-21-15(12-3-5-13(23)6-4-12)9-20(26)29-18(21)10-16(24)22(11)17-7-14(27-2)8-19(25)28-17/h3-8,10,15,23-24H,9H2,1-2H3/t15-/m1/s1	IZLDEMGPMNPSSR-OAHLLOKOSA-N	Cc1c2[C@H](CC(=O)Oc2cc(c1c1cc(cc(=O)o1)OC)O)c1ccc(cc1)O
NPC142871	LFJQCDVYDGGFCH-SNVBAGLBSA-N	n.a.	n.a.	443161	136.13	-4.023	3.464	3.81	0.0	0.0	0.0	1.0	1.0	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1	LFJQCDVYDGGFCH-SNVBAGLBSA-N	CC(C)[C@@H]1C=CC(=C)CC1
NPC142876	Khrinone C	5,7-dihydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-4-one	CHEMBL1079791	44613668	330.07	-3.642	2.387	2.362	7.0	3.0	109.36	3.0	3.0	InChI=1S/C17H14O7/c1-22-12-4-3-9(17(23-2)16(12)21)10-7-24-13-6-8(18)5-11(19)14(13)15(10)20/h3-7,18-19,21H,1-2H3	HIOWCXKLRMGGLF-UHFFFAOYSA-N	COc1ccc(c(c1O)OC)c1coc2c(c1=O)c(O)cc(c2)O
NPC142879	NEMWYOKGHGSVSC-MEJCXAHJSA-N	n.a.	n.a.	10364556	415.35	-4.709	5.049	5.505	3.0	2.0	43.7	0.0	6.0	InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1	NEMWYOKGHGSVSC-MEJCXAHJSA-N	C[C@H]1CC[C@H]2[C@@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H]([C@H]4C[C@H](CC[C@]54C)O)O)[C@@H]3CN2C1
NPC142881	QUSSOFRDLAUPPV-UHFFFAOYSA-N	n.a.	n.a.	71665844	326.08	-3.991	3.258	3.951	6.0	1.0	74.22	3.0	4.0	InChI=1S/C18H14O6/c1-21-13-6-5-9-11(16(13)22-2)4-3-10-12(18(19)20)7-14-17(15(9)10)24-8-23-14/h3-7H,8H2,1-2H3,(H,19,20)	QUSSOFRDLAUPPV-UHFFFAOYSA-N	COc1ccc2c(ccc3c(cc4c(c23)OCO4)C(=O)O)c1OC
NPC142882	Wikstroelide E	n.a.	CHEMBL2376812	73347308	532.3	-3.805	3.889	4.105	8.0	3.0	117.98	2.0	7.0	InChI=1S/C30H44O8/c1-15(2)26-13-17(4)30-20-23(26)36-28(37-26,38-30)12-10-8-6-7-9-11-16(3)19-18(5)22(32)29(34,21(19)30)25(33)27(14-31)24(20)35-27/h16-21,23-25,31,33-34H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21-,23-,24+,25-,26-,27+,28-,29-,30-/m1/s1	YTMZOVBDBJZQRD-RSRQXKISSA-N	OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@@]45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H]([C@@H]1[C@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C
NPC142897	ALMYSFNKELLWOO-BYQRCBQQSA-N	n.a.	n.a.	5316407	234.16	-2.673	2.036	2.537	2.0	0.0	34.14	0.0	3.0	InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3/t8?,11-,12?,13+,15?/m1/s1	ALMYSFNKELLWOO-BYQRCBQQSA-N	CC1CC(=O)C=C2C(C[C@@H]3[C@@H](C3(C)C)C12C)O
NPC1429	XPOXLICDNPVKBQ-OZCSZAJDSA-N	n.a.	n.a.	n.a.	802.09	-1.865	0.228	1.186	23.0	12.0	383.49	6.0	7.0	InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2/t17-,20+,24-,25-,27-,32-,34+/m1/s1	XPOXLICDNPVKBQ-OZCSZAJDSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H]([C@H](O[C@@H]2COC(=O)C3=CC(=O)[C@]4(C([C@@H]3c3c(cc(c(c3O4)O)O)C(=O)O[C@@H]12)(O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O
NPC142900	FIRYVNFRBPOEGB-LBPRGKRZSA-N	n.a.	n.a.	10678901	178.14	-2.015	2.461	2.93	1.0	0.0	17.07	0.0	2.0	InChI=1S/C12H18O/c1-12-7-4-2-3-5-10(12)9-11(13)6-8-12/h9H,2-8H2,1H3/t12-/m0/s1	FIRYVNFRBPOEGB-LBPRGKRZSA-N	C[C@]12CCCCCC2=CC(=O)CC1
NPC142902	YWSDDOFJTUOVMX-VAWYXSNFSA-N	n.a.	n.a.	637723	212.18	-4.672	4.012	4.834	2.0	0.0	26.3	10.0	0.0	InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h11-12H,3-10H2,1-2H3/b12-11+	YWSDDOFJTUOVMX-VAWYXSNFSA-N	CCCCCCCCC/C=C/C(=O)OC
NPC142924	ZUBZATZOEPUUQF-UHFFFAOYSA-N	n.a.	n.a.	18591	128.16	-5.051	4.708	5.001	0.0	0.0	0.0	5.0	0.0	InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3	ZUBZATZOEPUUQF-UHFFFAOYSA-N	CCCCCCC(C)C
NPC142925	MGKHUJTUWRBTHG-SECBINFHSA-N	n.a.	n.a.	n.a.	262.12	-2.801	2.131	3.588	4.0	2.0	66.76	2.0	2.0	InChI=1S/C15H18O4/c1-8(2)4-5-10-11-6-14(18)19-9(3)15(11)13(17)7-12(10)16/h4,7,9,16-17H,5-6H2,1-3H3/t9-/m1/s1	MGKHUJTUWRBTHG-SECBINFHSA-N	CC(=CCc1c2CC(=O)O[C@H](C)c2c(cc1O)O)C
NPC142927	PVKAWZDUYIGYKU-JKKHJOATSA-N	n.a.	n.a.	n.a.	656.34	-2.464	1.001	0.603	13.0	7.0	220.07	13.0	6.0	InChI=1S/C34H48N4O9/c1-32-13-11-20(46-26(41)10-8-24(39)38-23(30(43)44)4-3-15-37-31(35)36)16-19(32)6-7-22-21(32)12-14-33(2)27(18-5-9-25(40)45-17-18)28(42)29-34(22,33)47-29/h5,9,17,19-23,27-29,42H,3-4,6-8,10-16H2,1-2H3,(H,38,39)(H,43,44)(H4,35,36,37)/t19-,20+,21+,22-,23+,27+,28-,29-,32+,33-,34-/m1/s1	PVKAWZDUYIGYKU-JKKHJOATSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@H]([C@@H]3[C@]12O3)O)OC(=O)CCC(=N[C@@H](CCCNC(=N)N)C(=O)O)O
NPC142937	FDZSBCAXCDLESQ-LDMLGLOKSA-N	n.a.	n.a.	n.a.	275.19	-1.623	0.877	0.877	3.0	1.0	40.54	0.0	3.0	InChI=1S/C17H25NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h5,10,13,15,19H,3-4,6-9,11H2,1-2H3/b14-5-/t13-,15-,17-/m0/s1	FDZSBCAXCDLESQ-LDMLGLOKSA-N	CC1=CC(=O)[C@@]23CCCN(C)CC/C=C\3/[C@H](C[C@@H]2C1)O
NPC14294	4-Demethyl-Podophyllotoxin-7'-O-Beta-D-Glucopyranoside	(5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one	CHEMBL1778162	170385	562.17	-2.494	0.482	0.545	13.0	5.0	182.83	6.0	6.0	InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25-,27-/m0/s1	FOVRGQUEGRCWPD-CZIVDZDDSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC142948	IQDIERHFZVCNRZ-QSFCHUQLSA-N	n.a.	n.a.	n.a.	429.32	-4.534	4.579	4.047	4.0	2.0	60.77	0.0	6.0	InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22+,23+,25+,26+,27+/m0/s1	IQDIERHFZVCNRZ-QSFCHUQLSA-N	C[C@H]1CC[C@@H]2[C@@](C)([C@H]3CC[C@@H]4[C@@H](C[C@@H]5[C@H]4CC(=O)[C@H]4C[C@H](CC[C@]54C)O)[C@@H]3CN2C1)O
NPC142951	JZYCZVLVWUCHTP-UHFFFAOYSA-N	n.a.	n.a.	160756	204.04	-3.209	1.389	1.502	4.0	0.0	56.51	2.0	2.0	InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3	JZYCZVLVWUCHTP-UHFFFAOYSA-N	COc1cc2c(ccc(=O)o2)cc1C=O
NPC142956	1-Hydroxy-2-Methyl-Anthraquinone	1-hydroxy-2-methylanthracene-9,10-dione	CHEMBL42302	160817	238.06	-4.581	2.851	3.935	3.0	1.0	54.37	0.0	3.0	InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3	CZODYZFOLUNSFR-UHFFFAOYSA-N	O=C1c2ccccc2C(=O)c2c1ccc(c2O)C
NPC142963	AOQRDALGACAKHI-DWNVUQAXSA-N	n.a.	n.a.	n.a.	414.39	-6.984	6.896	7.977	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3/t19-,20+,21-,23+,24-,25-,26-,27-,28+,29-/m0/s1	AOQRDALGACAKHI-DWNVUQAXSA-N	CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC142969	BHKMVTWFPTXYHT-RAKFAECUSA-N	n.a.	n.a.	n.a.	414.39	-6.898	5.514	7.826	1.0	1.0	20.23	3.0	4.0	InChI=1S/C29H50O/c1-20(2)21-11-12-29(8)24(27(21,6)17-18-30)10-9-22-23-19-25(3,4)13-14-26(23,5)15-16-28(22,29)7/h9,20-21,23-24,30H,10-19H2,1-8H3/t21-,23+,24+,26+,27-,28+,29+/m0/s1	BHKMVTWFPTXYHT-RAKFAECUSA-N	CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCO
NPC14297	NRVLSEXRPWZCQQ-LTQCZJDESA-N	n.a.	n.a.	44258976	564.15	-4.514	0.622	0.418	14.0	8.0	228.97	6.0	5.0	InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(36-9)40-24-18(32)15(8-27)38-26(24)39-23-19(33)16-13(30)6-12(29)7-14(16)37-22(23)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-21,24-32,34-35H,8H2,1H3/t9?,15-,17-,18?,20?,21-,24-,25-,26-/m0/s1	NRVLSEXRPWZCQQ-LTQCZJDESA-N	CC1[C@@H](C([C@@H]([C@@H](O1)O[C@H]1C([C@H](CO)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O)O
NPC142986	QYIHABZOQGFHJO-RLKQMHIPSA-N	n.a.	n.a.	24939147	506.23	-3.948	2.339	2.474	7.0	2.0	110.13	0.0	7.0	InChI=1S/C30H34O7/c1-13-5-7-17-15(3)26(32)36-24(17)22-19(13)11-21(31)28(22)9-10-29(34)23-20(12-30(28,29)35)14(2)6-8-18-16(4)27(33)37-25(18)23/h17-20,22-25,34-35H,1-12H2/t17-,18-,19-,20-,22-,23-,24-,25-,28+,29-,30-/m0/s1	QYIHABZOQGFHJO-RLKQMHIPSA-N	C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@@]12CC[C@@]2([C@H]3[C@@H](C[C@]12O)C(=C)CC[C@H]1C(=C)C(=O)O[C@H]31)O
NPC142989	RJLHNCAYNNUBPH-UHFFFAOYSA-N	n.a.	n.a.	44134723	385.19	-3.272	0.386	-1.203	10.0	5.0	146.3	7.0	3.0	InChI=1S/C18H21N7O3.2Co/c1-2-7-20-16(27)11-3-5-12(6-4-11)21-8-13-9-22-15-14(25(13)10-26)17(28)24-18(19)23-15;;/h3-7,10,13,21H,1-2,8-9H2,(H,20,27)(H4,19,22,23,24,28);;/q-2;;	RJLHNCAYNNUBPH-UHFFFAOYSA-N	[CH2-]CC=NC(=C1C=C[C-](C=C1)NCC1CNc2c(c(nc(=N)[nH]2)O)N1C=O)O.[Co].[Co]
NPC142990	QPDMFPBPWGQTIR-HXYOMMBWSA-N	n.a.	n.a.	n.a.	426.39	-6.077	5.415	6.779	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-9-14-27(5)15-10-23-29(7)16-11-21-26(3,4)24(31)13-18-28(21,6)22(29)12-17-30(23,8)25(27)20(19)2/h10,19-22,24-25,31H,9,11-18H2,1-8H3/t19-,20+,21+,22-,24+,25+,27-,28+,29-,30-/m1/s1	QPDMFPBPWGQTIR-HXYOMMBWSA-N	C[C@@H]1CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2[C@H]1C)O
NPC142996	1-O-[Beta-D-Xylopyranosyl-(1->6)-Beta-Dglucopyranosyl]-7-Hydroxy-3,4,8-Trimethoxyxanthone	2-hydroxy-1,5,6-trimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one	CHEMBL2409387	71747857	612.17	-3.864	-0.219	-0.263	16.0	7.0	236.43	8.0	5.0	InChI=1S/C27H32O16/c1-36-13-6-12(16-19(32)15-11(41-25(16)24(13)38-3)5-4-9(28)23(15)37-2)42-27-22(35)20(33)18(31)14(43-27)8-40-26-21(34)17(30)10(29)7-39-26/h4-6,10,14,17-18,20-22,26-31,33-35H,7-8H2,1-3H3/t10-,14-,17+,18-,20+,21-,22-,26+,27-/m1/s1	NCWXFEPNWDKNAA-OFRYIYKOSA-N	COc1cc(c2c(=O)c3c(ccc(c3OC)O)oc2c1OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC143005	NIOYYWCFXFCIIN-OIOSCFBCSA-N	n.a.	n.a.	n.a.	300.21	-5.129	4.681	5.338	2.0	0.0	30.21	3.0	3.0	InChI=1S/C88H139NO43/c1-13-83(9,113)20-14-15-36(2)71(111)115-32-46-66(129-77-68(121-38(4)94)59(105)56(102)45(28-91)123-77)62(108)69(131-74-63(109)64(43(97)31-117-74)127-79-70(110)87(114,34-92)35-120-79)78(125-46)132-80(112)88-24-23-81(5,6)25-40(88)39-16-17-49-84(10)21-19-51(82(7,8)48(84)18-22-85(49,11)86(39,12)26-50(88)98)126-72-52(89-37(3)93)57(103)65(128-75-61(107)58(104)55(101)44(27-90)122-75)47(124-72)33-119-76-67(54(100)42(96)30-118-76)130-73-60(106)53(99)41(95)29-116-73/h13,15-16,40-70,72-79,90-92,95-110,113-114H,1,14,17-35H2,2-12H3,(H,89,93)/b36-15+/t40-,41-,42-,43-,44-,45-,46-,47-,48+,49-,50-,51+,52-,53+,54+,55-,56-,57-,58+,59+,60-,61-,62+,63-,64+,65-,66-,67-,68-,69-,70+,72+,73+,74+,75+,76+,77+,78+,79+,83+,84+,85-,86-,87-,88+/m0/s1	NIOYYWCFXFCIIN-OIOSCFBCSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@]4(C)CC[C@H](C(C)(C)[C@H]4CC[C@]3(C)[C@@]1(C)C[C@@H]2O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)N=C(C)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O[C@@H]1[C@H]([C@](CO)(CO1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)OC(=O)C)O
NPC143008	NXQKNJIQGBLGMU-XVYITHGISA-N	n.a.	n.a.	53235715	553.27	-4.075	3.406	4.243	9.0	3.0	131.39	3.0	4.0	InChI=1S/C31H39NO8/c1-6-20-8-9-26(24(34)13-17(2)3)38-30(37)18(4)7-10-27(36)32-23-15-21(33)14-22-28-19(5)25(35)16-31(39-28,12-11-20)40-29(22)23/h7-9,13-15,19-20,24,26,28,33-34H,6,10-12,16H2,1-5H3,(H,32,36)/b9-8+,18-7-/t19-,20+,24+,26+,28+,31+/m1/s1	NXQKNJIQGBLGMU-XVYITHGISA-N	CC[C@H]1/C=C/[C@@H]([C@H](C=C(C)C)O)OC(=O)/C(=C\CC(=Nc2cc(cc3[C@@H]4[C@H](C)C(=O)C[C@@](CC1)(O4)Oc23)O)O)/C
NPC14301	NCLLSOCDVMFDSK-YHKJMRFISA-N	n.a.	n.a.	21123609	432.32	-5.083	4.161	5.057	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1	NCLLSOCDVMFDSK-YHKJMRFISA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O)O)O2)OC1
NPC143011	HSTZMXCBWJGKHG-GHHIHIOFSA-N	n.a.	n.a.	71752015	390.13	-2.023	1.84	1.215	8.0	6.0	139.84	5.0	3.0	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16?,17-,18+,19?,20-/m1/s1	HSTZMXCBWJGKHG-GHHIHIOFSA-N	C(=C\c1cc(cc(c1)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)/c1ccc(cc1)O
NPC143017	QXGJDJLJQSAFOA-PSXMRANNSA-N	n.a.	n.a.	n.a.	362.17	-4.479	1.61	1.811	6.0	3.0	96.22	0.0	8.0	InChI=1S/C36H31NO5/c38-31-14-6-1-9-25(31)19-24-17-18-34(41)28(20-24)22-36(21-26-10-2-7-15-32(26)39)35(42)29-12-4-5-13-30(29)37(36)23-27-11-3-8-16-33(27)40/h1-18,20,38-41H,19,21-23H2/t36-/m1/s1	QXGJDJLJQSAFOA-PSXMRANNSA-N	c1ccc(c(c1)Cc1ccc(c(c1)C[C@]1(Cc2ccccc2O)C(=O)c2ccccc2N1Cc1ccccc1O)O)O
NPC143050	(4-Hydroxy-3-Methoxycarbonyl-2,5-Dimethylphenyl) 3-Formyl-2,4-Dihydroxy-6-Methylbenzoate	(4-hydroxy-3-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate	CHEMBL1864002	23723040	374.1	-3.802	2.737	4.839	8.0	3.0	130.36	6.0	2.0	InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)14(8)19(25)27-13-6-9(2)16(22)15(10(13)3)18(24)26-4/h5-7,21-23H,1-4H3	UCBPPQVWOYURFN-UHFFFAOYSA-N	Cc1cc(c(C=O)c(c1C(=O)Oc1cc(C)c(c(c1C)C(=O)OC)O)O)O
NPC143054	KQDYMAYUKUZGDA-CZEYKFRCSA-N	n.a.	n.a.	10988815	254.02	-3.63	3.486	3.142	1.0	1.0	20.23	5.0	0.0	InChI=1S/C8H15IO/c1-2-3-4-5-8(10)6-7-9/h6-8,10H,2-5H2,1H3/b7-6+/t8-/m0/s1	KQDYMAYUKUZGDA-CZEYKFRCSA-N	CCCCC[C@@H](/C=C/I)O
NPC143062	JNQCIRWNUNNIAF-ORDFZIBCSA-N	n.a.	n.a.	n.a.	154.14	-2.514	2.631	2.698	1.0	1.0	20.23	0.0	2.0	InChI=1S/C18H26O5/c1-10-6-7-16(20)18(4)9-15(23-12(3)19)13(8-14(10)18)11(2)17(21)22-5/h6,13-16,20H,2,7-9H2,1,3-5H3/t13-,14+,15-,16-,18-/m1/s1	JNQCIRWNUNNIAF-ORDFZIBCSA-N	CC1=CC[C@H]([C@]2(C)C[C@H]([C@H](C[C@@H]12)C(=C)C(=O)OC)OC(=O)C)O
NPC143066	FDTNSLCBUZJFSU-OEHQCTCOSA-N	n.a.	n.a.	n.a.	563.15	-1.961	0.237	1.068	12.0	5.0	192.41	7.0	4.0	InChI=1S/C26H29NO11S/c1-26(2)13(8-16(31)20-24(26)39-11-18(32)27-20)10-36-25-23(22(35)21(34)17(9-28)37-25)38-19(33)6-4-12-3-5-14(29)15(30)7-12/h3-8,17,21-23,25,28-30,34-35H,9-11H2,1-2H3,(H,27,32)/b6-4+/t17-,21-,22+,23-,25-/m1/s1	FDTNSLCBUZJFSU-OEHQCTCOSA-N	CC1(C)C(=CC(=O)C2=C1SCC(=N2)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
NPC143073	JPYYWXPAHJBKJX-OBGWFSINSA-N	n.a.	n.a.	9936579	522.26	-4.933	3.806	4.537	7.0	0.0	95.97	7.0	4.0	InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+	JPYYWXPAHJBKJX-OBGWFSINSA-N	C=C1CCC2C(/C=C(\C)/C(=O)C3(CC(C)C(C3C1OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)C2(C)C
NPC143092	Steganolide A	n.a.	CHEMBL470472	10072143	444.18	-4.177	2.904	3.116	8.0	0.0	81.68	6.0	4.0	InChI=1S/C24H28O8/c1-26-18-9-14-15-10-19(27-2)23(31-6)21(29-4)17(15)8-13-12(11-32-24(13)25)7-16(14)20(28-3)22(18)30-5/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1	ZSPMNJCSHBZQPT-QWHCGFSZSA-N	COc1cc2-c3cc(c(c(c3C[C@@H]3[C@@H](Cc2c(c1OC)OC)COC3=O)OC)OC)OC
NPC143093	IETDTZKBVWFSKR-MDLCLHRVSA-N	n.a.	n.a.	n.a.	578.2	-3.785	1.431	1.111	13.0	4.0	171.83	10.0	5.0	InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22-,23+,24-,25-,28-/m1/s1	IETDTZKBVWFSKR-MDLCLHRVSA-N	COc1cc(cc(c1OC)OC)[C@H]([C@H]1[C@H](Cc2ccc3c(c2)OCO3)COC1=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O
NPC143094	GOCQBMDZEDNKSZ-RAJYQNHOSA-N	n.a.	n.a.	70697914	484.36	-5.337	4.519	5.792	4.0	2.0	66.76	0.0	6.0	InChI=1S/C69H112O36/c1-25-36(78)41(83)44(86)56(95-25)99-47-34(19-71)98-59(51(45(47)87)101-55-43(85)38(80)31(76)20-92-55)100-48-37(79)26(2)96-57(46(48)88)102-49-39(81)32(77)21-93-58(49)105-62(90)68-13-11-63(3,4)15-28(68)27-9-10-35-64(5)16-30(75)54(65(6,22-72)52(64)29(74)17-67(35,8)66(27,7)12-14-68)104-60-50(42(84)40(82)33(18-70)97-60)103-61-53(89)69(91,23-73)24-94-61/h9,25-26,28-61,70-89,91H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1	GOCQBMDZEDNKSZ-RAJYQNHOSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]1[C@H]([C@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]4[C@@H](C[C@@]3(C)[C@]2(C)CC1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O)O)O)O)O)O
NPC143095	FIAKMTRUEKZMNO-UHFFFAOYSA-N	n.a.	n.a.	595385	204.19	-4.959	4.254	4.637	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3	FIAKMTRUEKZMNO-UHFFFAOYSA-N	CC(C)C1=C2C=C(C)CCC2C(C)CC1
NPC143102	FKBUODICGDOIGB-RHHDNQLPSA-N	n.a.	n.a.	5320943	526.29	-4.017	2.875	3.396	7.0	3.0	113.29	0.0	6.0	InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10?,11-,12?,13?,15+/m1/s1	FKBUODICGDOIGB-RHHDNQLPSA-N	C=C1CC[C@H]([C@]2(C)CCC3C(=C)C(=O)OC3C12)O
NPC143108	LLMCZIBSELEBMK-WUKARDAISA-N	n.a.	n.a.	6326015	538.13	-3.575	-0.243	-0.308	14.0	9.0	239.97	5.0	5.0	InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24?/m1/s1	LLMCZIBSELEBMK-WUKARDAISA-N	c1cc2c(cc1O)c(=O)c1c(cc(c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H](C(CO)(CO1)O)O)O)o2
NPC143110	FCZPMYNMCGYTCA-YFHOEESVSA-N	n.a.	n.a.	642373	254.1	-0.103	-2.523	-2.311	8.0	6.0	139.84	5.0	1.0	InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3/b10-7-	FCZPMYNMCGYTCA-YFHOEESVSA-N	CCC/C=C\1/c2c(cccc2O)C(=O)O1
NPC143117	PPDQWYOCNSWEMD-RDCAMWFPSA-N	n.a.	n.a.	n.a.	436.1	-3.733	0.299	0.022	11.0	7.0	186.37	4.0	4.0	InChI=1S/C20H20O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28H,6H2/t13-,15+,17-,18-,19-,20+/m0/s1	PPDQWYOCNSWEMD-RDCAMWFPSA-N	c1cc(c(cc1[C@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO)O1)O)O)O)O
NPC14312	Ethylcyclohexane	ethylcyclohexane	CHEMBL1882821	15504	112.13	-4.234	3.696	4.265	0.0	0.0	0.0	1.0	1.0	InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3	IIEWJVIFRVWJOD-UHFFFAOYSA-N	CCC1CCCCC1
NPC143120	Threo-Carolignan E	3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL3589244	5274622	730.26	-4.275	4.047	5.033	13.0	4.0	179.67	20.0	4.0	InChI=1S/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40-/m0/s1	CXFBVHGWTGTGBR-QYQWMRSMSA-N	COc1cc(ccc1O)/C=C/C(=O)OCCCc1ccc(c(c1)OC)O[C@@H](COC(=O)/C=C/c1ccc(c(c1)OC)O)[C@H](c1ccc(c(c1)OC)O)O
NPC143121	DBTYNEYODANUIL-BZSNNMDCSA-N	n.a.	n.a.	n.a.	328.09	-5.338	3.285	3.273	6.0	0.0	55.38	2.0	5.0	InChI=1S/C18H16O6/c1-19-9-3-4-10-12(5-9)24-18(20-2)16-11-6-14-15(22-8-21-14)7-13(11)23-17(10)16/h3-7,16-18H,8H2,1-2H3/t16-,17-,18-/m0/s1	DBTYNEYODANUIL-BZSNNMDCSA-N	COc1ccc2c(c1)O[C@@H]([C@H]1c3cc4c(cc3O[C@@H]21)OCO4)OC
NPC143126	HQTSVUPKAYCDEB-LNLFQRSKSA-N	n.a.	n.a.	11964087	296.14	-4.189	3.119	2.957	3.0	1.0	46.53	4.0	3.0	InChI=1S/C19H20O3/c20-16-11-17(13-18(21)14-7-3-1-4-8-14)22-19(12-16)15-9-5-2-6-10-15/h1-10,16-17,19-20H,11-13H2/t16-,17-,19-/m0/s1	HQTSVUPKAYCDEB-LNLFQRSKSA-N	c1ccc(cc1)C(=O)C[C@@H]1C[C@@H](C[C@@H](c2ccccc2)O1)O
NPC14313	LDWYLENMYNXSBM-WGLYOUNZSA-N	n.a.	n.a.	n.a.	780.5	-4.202	3.871	3.97	12.0	8.0	198.76	8.0	6.0	InChI=1S/C43H72O12/c1-21(2)12-11-13-22(3)24-14-16-41(8)30(24)25(45)18-27-40(7)17-15-28(46)39(5,6)43(40,10)29(19-42(27,41)9)54-38-36(34(50)32(48)26(20-44)53-38)55-37-35(51)33(49)31(47)23(4)52-37/h12-13,23-38,44-51H,11,14-20H2,1-10H3/b22-13-/t23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38-,40+,41+,42+,43-/m0/s1	LDWYLENMYNXSBM-WGLYOUNZSA-N	CC(=CC/C=C(/C)\[C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@]3(C)[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)C
NPC143133	(20R)-3Alpha-Hydroxylupan-29-Oic Acid	(2R)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid	CHEMBL3109386	76321225	458.38	-4.206	5.247	5.728	3.0	2.0	57.53	2.0	5.0	InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29-,30-/m1/s1	FEHZXRNYETYZHE-QVZPHOOKSA-N	C[C@H]([C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]12)C(=O)O
NPC143159	RYAHJFGVOCZDEI-XAESKYSMSA-N	n.a.	n.a.	11972333	263.19	-3.34	3.359	3.084	3.0	0.0	29.54	1.0	4.0	InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16?/m1/s1	RYAHJFGVOCZDEI-XAESKYSMSA-N	CC(C)[C@H]1[C@H]2[C@@H]3CC[C@@H]4CN(C)[C@H]([C@@H]1OC2=O)C34C
NPC14316	CLUYYRBHEWXBBQ-BWPARNQQSA-N	n.a.	n.a.	101781228	916.26	-4.048	0.823	2.104	22.0	11.0	343.65	13.0	7.0	InChI=1S/C43H48O22/c1-16-29(49)32(52)35(55)41(59-16)58-15-26-30(50)33(53)40(65-42-36(56)34(54)37(17(2)60-42)63-27(48)11-5-18-4-10-22(46)24(12-18)57-3)43(62-26)64-39-31(51)28-23(47)13-21(45)14-25(28)61-38(39)19-6-8-20(44)9-7-19/h4-14,16-17,26,29-30,32-37,40-47,49-50,52-56H,15H2,1-3H3/b11-5+/t16-,17-,26+,29-,30+,32+,33-,34-,35+,36+,37-,40+,41+,42-,43-/m0/s1	CLUYYRBHEWXBBQ-BWPARNQQSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)OC(=O)/C=C/c2ccc(c(c2)OC)O)O)O)O)O)O1)O)O)O
NPC143168	Embelin	2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione	CHEMBL221137	3218	294.18	-3.397	3.371	4.935	4.0	4.0	80.92	9.0	1.0	InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3	IRSFLDGTOHBADP-UHFFFAOYSA-N	CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
NPC143173	Complanadines C	n.a.	CHEMBL388789	44421961	502.32	-4.822	4.017	4.49	5.0	0.0	57.69	0.0	8.0	InChI=1S/C32H42N2O3/c1-18-9-20-12-28(35)24-5-3-7-33-17-22(11-26(20)31(24,33)15-18)23-14-27-21-10-19(2)16-32(27)25(29(36)13-21)6-4-8-34(32)30(23)37/h14,17-21,24-27H,3-13,15-16H2,1-2H3/t18-,19-,20+,21+,24-,25-,26-,27-,31+,32+/m1/s1	WIKLMEPVJASSRU-YSXVRAOPSA-N	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4C=C(C[C@H]2[C@]34C1)C1=C[C@@H]2[C@H]3C[C@@H](C)C[C@@]42[C@H](CCCN4C1=O)C(=O)C3
NPC143182	3Beta,7Beta-Dihydroxyergost-5,24(28)-Diene	(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol	CHEMBL485461	11373355	414.35	-5.535	5.473	5.709	2.0	2.0	40.46	5.0	4.0	InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-26,29-30H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28-/m1/s1	OIBDKISTMGYAJC-MBOCNQOASA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@@H]3O)O
NPC14319	LGOPJRNHNGETGG-KALHFNAPSA-N	n.a.	n.a.	101675601	958.51	-3.366	1.161	1.864	19.0	12.0	315.21	10.0	8.0	InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,44-,45+,46+,47+,48-/m0/s1	LGOPJRNHNGETGG-KALHFNAPSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@H]([C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O)O)O)O)O)O)O)O
NPC143190	NGTGINRQTLTFDV-MDVSUISJSA-N	n.a.	n.a.	56925407	222.2	-3.938	3.965	4.919	1.0	0.0	9.23	0.0	3.0	InChI=1S/C57H66O32/c1-15-36(62)41(67)45(71)52(81-15)79-13-29-39(65)43(69)47(73)54(83-29)85-51-34-31-22(60)8-18(58)9-25(31)86-56(51,17-6-27(77-4)38(64)28(7-17)78-5)87-26-12-23(61)32-35-19-10-21(59)24(76-3)11-20(19)50(75)57(35,88-49(32)33(26)34)89-55-48(74)44(70)40(66)30(84-55)14-80-53-46(72)42(68)37(63)16(2)82-53/h6-12,15-16,29-30,34-37,39-48,51-55,58-74H,13-14H2,1-5H3/t15-,16-,29+,30+,34-,35-,36-,37-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-,55-,56+,57-/m0/s1	NGTGINRQTLTFDV-MDVSUISJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]2[C@H]3c4c(cc(cc4O[C@]2(c2cc(c(c(c2)OC)O)OC)Oc2cc(c4[C@@H]5c6cc(c(cc6C(=O)[C@@]5(Oc4c32)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)OC)O)O)O)O)O)O)O)O1)O)O)O
NPC143193	WHKMPWQXESJAPI-RBWPAMMKSA-N	n.a.	n.a.	n.a.	296.2	-4.409	3.255	3.492	4.0	1.0	59.06	3.0	3.0	InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20-,21-,22+,23-,24+,25-,26-/m1/s1	WHKMPWQXESJAPI-RBWPAMMKSA-N	COc1cc(/C=C/CO)ccc1O[C@H](CO)[C@H](c1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC1432	CDYVAXGARMJJHX-GSVOUGTGSA-N	n.a.	n.a.	n.a.	266.04	-2.313	0.502	1.595	7.0	6.0	138.45	1.0	2.0	InChI=1S/C12H10O7/c1-3(13)4-2-5(14)6-7(8(4)15)10(17)12(19)11(18)9(6)16/h2-3,13,16-19H,1H3/t3-/m1/s1	CDYVAXGARMJJHX-GSVOUGTGSA-N	C[C@H](C1=CC(=O)c2c(C1=O)c(c(c(c2O)O)O)O)O
NPC143203	OSELKOCHBMDKEJ-FNWFKWIVSA-N	n.a.	n.a.	n.a.	412.37	-6.831	6.628	7.276	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24-,25+,26-,27+,28+,29-/m1/s1	OSELKOCHBMDKEJ-FNWFKWIVSA-N	C/C=C(\CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)/C(C)C
NPC143206	LOODTFZXXKMJEN-CCFFGSDQSA-N	n.a.	n.a.	n.a.	394.16	-2.13	0.818	2.255	8.0	4.0	133.52	9.0	2.0	InChI=1S/C20H26O8/c1-2-3-10-27-19(25)20(26)11-15(22)18(24)16(12-20)28-17(23)9-6-13-4-7-14(21)8-5-13/h4-9,15-16,18,21-22,24,26H,2-3,10-12H2,1H3/b9-6+/t15-,16-,18-,20+/m1/s1	LOODTFZXXKMJEN-CCFFGSDQSA-N	CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(cc1)O)O)O)O
NPC143208	GKKFSJKWTPVFGM-CYWISYQWSA-N	n.a.	n.a.	10047038	408.19	-6.348	4.663	5.761	5.0	0.0	61.81	6.0	4.0	InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)22-23(30-25)20-9-8-18(27-5)13-21(20)29-24(22)26/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25+/m0/s1	GKKFSJKWTPVFGM-CYWISYQWSA-N	C/C(=C\CC[C@]1(C)[C@@H](C)c2c(c3ccc(cc3oc2=O)OC)O1)/Cc1cc(C)co1
NPC143209	BUXWKMDYYFPZLW-UHFFFAOYSA-N	n.a.	n.a.	101515651	264.1	-3.196	2.8	2.52	5.0	0.0	57.9	6.0	2.0	InChI=1S/C14H16O5/c1-16-11(15)5-4-9-8-10-6-7-19-13(10)14(18-3)12(9)17-2/h6-8H,4-5H2,1-3H3	BUXWKMDYYFPZLW-UHFFFAOYSA-N	COC(=O)CCc1cc2ccoc2c(c1OC)OC
NPC143211	Butyric Acid Ethyl Ester	ethyl butanoate	CHEMBL44800	7762	116.08	-1.497	1.422	1.821	2.0	0.0	26.3	4.0	0.0	InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3	OBNCKNCVKJNDBV-UHFFFAOYSA-N	CCCC(=O)OCC
NPC143216	LHUHHURKGTUZHU-NHMNHLDDSA-N	n.a.	n.a.	n.a.	470.14	-4.071	2.847	3.403	7.0	6.0	130.61	2.0	6.0	InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28-/m1/s1	LHUHHURKGTUZHU-NHMNHLDDSA-N	c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc(cc3O[C@@H]2c2ccc(cc2)O)O)[C@H]1O)O
NPC143226	DTAYOOZOCCYGJM-AQPLHPJRSA-N	n.a.	n.a.	101103995	387.13	-4.469	1.407	1.401	8.0	0.0	83.53	2.0	6.0	InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-24,43-46,51-52,55-66H/t43-,44+,45-,46-,51+,52-,55+,56-/m1/s1	DTAYOOZOCCYGJM-AQPLHPJRSA-N	c1cc(ccc1[C@@H]1c2c(cc3c([C@@H](c4cc(cc(c4)O)O)[C@H](c4ccc(cc4)O)O3)c2[C@@H]2[C@@H](c3ccc(cc3)O)[C@H]1c1c2c(cc2c1[C@@H](c1cc(cc(c1)O)O)[C@@H](c1ccc(cc1)O)O2)O)O)O
NPC143227	QUFBEBPLGCPBNB-SPQYFZDESA-N	n.a.	n.a.	n.a.	942.48	-3.951	1.766	1.744	19.0	9.0	282.21	14.0	8.0	InChI=1S/C47H74O19/c1-20(18-59-42-39(56)38(55)35(52)30(17-48)63-42)10-13-47(58-7)21(2)33-29(66-47)16-28-26-9-8-24-14-25(50)15-32(46(24,6)27(26)11-12-45(28,33)5)64-44-41(36(53)31(19-60-44)62-23(4)49)65-43-40(57)37(54)34(51)22(3)61-43/h8,21-22,25-44,48,50-57H,1,9-19H2,2-7H3/t21-,22-,25+,26+,27-,28-,29-,30+,31-,32+,33-,34-,35+,36-,37+,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+/m0/s1	QUFBEBPLGCPBNB-SPQYFZDESA-N	C=C(CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H](CO2)OC(=O)C)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC143231	LDOSJSVSRRNOHL-PGSCOJJMSA-N	n.a.	n.a.	70697805	798.42	-4.848	2.919	3.42	13.0	4.0	179.67	11.0	7.0	InChI=1S/C44H62O13/c1-25-38(47)31(51-6)22-37(53-25)57-39-26(2)54-36(23-32(39)52-7)55-30-16-17-40(4)29(21-30)15-18-43(49)33(40)24-34(56-35(46)14-13-28-11-9-8-10-12-28)41(5)42(48,27(3)45)19-20-44(41,43)50/h8-15,25-26,30-34,36-39,47-50H,16-24H2,1-7H3/b14-13+/t25-,26+,30-,31-,32-,33+,34+,36-,37-,38+,39+,40-,41+,42+,43-,44+/m0/s1	LDOSJSVSRRNOHL-PGSCOJJMSA-N	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)/C=C/c2ccccc2)O)C1)OC)O
NPC143237	VEAKGMSEYPLAQM-IPCFGMEFSA-N	n.a.	n.a.	n.a.	402.17	-3.441	-0.095	1.247	7.0	1.0	106.97	5.0	3.0	InChI=1S/C21H24N2O3/c1-4-12-11-23-9-8-21-14-6-5-7-15(25-2)18(14)22-19(21)17(20(24)26-3)13(12)10-16(21)23/h4-7,13,16,22H,8-11H2,1-3H3/b12-4-/t13-,16+,21-/m1/s1	VEAKGMSEYPLAQM-IPCFGMEFSA-N	C/C=C\1/CN2CC[C@@]34c5cccc(c5NC4=C([C@@H]1C[C@H]23)C(=O)OC)OC
NPC143246	Methyl (1S,4As,7R,7As)-4'-[(R)-Hydroxy-(4-Hydroxyphenyl)Methyl]-5'-Oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyspiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate	methyl (1S,4aS,7R,7aS)-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate	CHEMBL1077226	23643734	548.15	-2.215	-0.279	0.096	13.0	6.0	201.67	7.0	5.0	InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13-,16-,17-,18-,19-,20+,21-,24+,25+,26-/m1/s1	HGHZVZYRYYMUTI-NZIYMCKGSA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](c2ccc(cc2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC14325	PEZXVOHRDBYBFR-CYBMUJFWSA-N	n.a.	CHEMBL71339	169724	332.12	-6.136	2.437	3.107	5.0	0.0	61.19	1.0	5.0	InChI=1S/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3/t13-/m1/s1	PEZXVOHRDBYBFR-CYBMUJFWSA-N	CC[C@@H]1c2cc3-c4c(cc5ccccc5n4)Cn3c(=O)c2COC1=O
NPC143251	GLANCWZQIQVJID-FEDSMYBDSA-N	n.a.	n.a.	n.a.	754.41	-3.405	1.899	2.237	14.0	8.0	217.22	5.0	8.0	InChI=1S/C39H62O14/c1-16-10-27(42)39(48-15-16)17(2)28-24(53-39)12-23-21-7-6-19-11-20(8-9-37(19,4)22(21)13-26(41)38(23,28)5)50-36-33(47)31(45)34(25(14-40)51-36)52-35-32(46)30(44)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3/t16-,17-,18-,20-,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-/m0/s1	GLANCWZQIQVJID-FEDSMYBDSA-N	C[C@H]1C[C@@H]([C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5C[C@H]([C@]34C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O)O2)OC1)O
NPC143252	MSWRFBPAGLGJCX-ZULIPRJHSA-N	n.a.	n.a.	96355471	515.24	-1.886	0.23	0.322	12.0	7.0	189.72	18.0	2.0	InChI=1S/C25H33N5O7/c1-3-16(28-23(34)18-11-8-12-26-18)22(33)30-20(14-31)24(35)29-19(15-9-6-5-7-10-15)13-21(32)27-17(4-2)25(36)37/h5-12,16-17,19-20,26,31H,3-4,13-14H2,1-2H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37)/t16-,17-,19-,20-/m0/s1	MSWRFBPAGLGJCX-ZULIPRJHSA-N	CC[C@@H](C(=N[C@@H](CO)C(=N[C@@H](CC(=N[C@@H](CC)C(=O)O)O)c1ccccc1)O)O)NC(=O)c1ccc[nH]1
NPC143253	FMCGSUUBYTWNDP-GXSJLCMTSA-N	n.a.	n.a.	7059596	179.13	-0.949	1.474	1.585	2.0	1.0	23.47	3.0	1.0	InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11+/m0/s1	FMCGSUUBYTWNDP-GXSJLCMTSA-N	C[C@@H]([C@H](c1ccccc1)O)[NH+](C)C
NPC143268	Bruceine B	n.a.	CHEMBL140809	161496	480.16	-3.919	-0.152	0.385	11.0	2.0	162.73	4.0	5.0	InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1	YDWODLQEUPYKGJ-LZFWDZGBSA-N	COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
NPC14327	NWSKTQXEZVERBX-UHFFFAOYSA-N	n.a.	n.a.	n.a.	264.05	-4.629	0.487	1.074	5.0	2.0	83.05	0.0	4.0	InChI=1S/C15H8N2O3/c18-8-1-2-10-9(6-8)13-12-7(3-4-16-13)5-11(19)15(20)14(12)17-10/h1-6,18-19H	NWSKTQXEZVERBX-UHFFFAOYSA-N	c1cc2c(cc1O)c1c3c(ccn1)C=C(C(=O)c3n2)O
NPC143274	VIWLORQGACBZRK-RFCMOCHSSA-N	n.a.	n.a.	n.a.	838.47	-3.944	3.455	3.561	15.0	8.0	242.13	9.0	7.0	InChI=1S/C44H70O15/c1-21(46)55-20-25-31(49)33(51)35(53)37(57-25)59-38(54)44-16-15-39(2,3)17-23(44)22-9-10-27-41(6)13-12-29(58-36-34(52)32(50)30(48)24(19-45)56-36)40(4,5)26(41)11-14-42(27,7)43(22,8)18-28(44)47/h9,23-37,45,47-53H,10-20H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,41-,42+,43+,44+/m0/s1	VIWLORQGACBZRK-RFCMOCHSSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC143280	SVEKHGCFPSJNDW-AFMDEGOQSA-N	n.a.	n.a.	23304705	1350.61	-2.765	0.328	-0.267	31.0	16.0	485.65	16.0	11.0	InChI=1S/C63H98O31/c1-24-45(89-52-44(79)46(29(68)22-84-52)90-51-41(76)34(69)27(66)20-83-51)40(75)43(78)53(86-24)92-48-35(70)28(67)21-85-55(48)94-57(82)63-16-14-58(2,3)18-26(63)25-8-9-32-59(4)12-11-33(60(5,23-65)31(59)10-13-62(32,7)61(25,6)15-17-63)88-56-49(39(74)38(73)47(91-56)50(80)81)93-54-42(77)37(72)36(71)30(19-64)87-54/h8,23-24,26-49,51-56,64,66-79H,9-22H2,1-7H3,(H,80,81)/t24-,26?,27+,28-,29+,30-,31?,32?,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48-,49-,51+,52+,53+,54+,55+,56-,59+,60+,61-,62-,63+/m1/s1	SVEKHGCFPSJNDW-AFMDEGOQSA-N	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC(=O)[C@@]12CCC(C)(C)CC2C2=CCC3[C@@]4(C)CC[C@@H]([C@@](C)(C=O)C4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O
NPC143292	DBWWINQJTZYDFK-UHFFFAOYSA-N	n.a.	n.a.	16265	132.09	-3.818	3.457	3.772	0.0	0.0	0.0	1.0	1.0	InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3	DBWWINQJTZYDFK-UHFFFAOYSA-N	C=Cc1cc(C)ccc1C
NPC14330	Hypoxanthine	3,7-dihydropurin-6-one	CHEMBL1427	790	136.04	-2.093	-0.388	-0.833	5.0	2.0	74.43	0.0	2.0	InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)	FDGQSTZJBFJUBT-UHFFFAOYSA-N	Oc1ncnc2c1nc[nH]2
NPC143309	CPFNIKYEDJFRAT-RHZHZRSRSA-N	n.a.	n.a.	11680	550.31	-3.545	2.837	2.432	9.0	5.0	141.98	4.0	6.0	InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18+,19?,20?,21?,23+,24+,25?,26?,27+,28+,29-,30+/m1/s1	CPFNIKYEDJFRAT-RHZHZRSRSA-N	CC1[C@@H](C(C([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CCC3C2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)C(C[C@]32O)O)C1)O)OC)O
NPC143313	OIOLZODVFMMERF-XBEZACPFSA-N	n.a.	n.a.	n.a.	408.18	-2.363	1.013	0.35	8.0	4.0	125.68	3.0	4.0	InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19+,21+/m0/s1	OIOLZODVFMMERF-XBEZACPFSA-N	C=C1CC[C@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)[C@H](C[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC143323	MORVZXUBAOHUJH-ZDUSSCGKSA-N	n.a.	n.a.	n.a.	318.18	-5.53	4.459	4.873	4.0	0.0	44.76	6.0	2.0	InChI=1S/C19H26O4/c1-12(2)9-18(20)22-13(3)15-10-14-7-8-19(4,5)23-16(14)11-17(15)21-6/h7-8,10-13H,9H2,1-6H3/t13-/m0/s1	MORVZXUBAOHUJH-ZDUSSCGKSA-N	CC(C)CC(=O)O[C@@H](C)c1cc2C=CC(C)(C)Oc2cc1OC
NPC143325	Cefalonium	(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	CHEMBL2105567	21743	458.07	-1.998	-1.55	-1.013	9.0	3.0	136.51	7.0	4.0	InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1	FMZXNVLFJHCSAF-DNVCBOLYSA-N	c1cc(CC(=N[C@@H]2C(=O)N3C(=C(C[n+]4ccc(cc4)C(=N)O)CS[C@H]23)C(=O)[O-])O)sc1
NPC143326	Linamarin	2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile	CHEMBL3039425	11128	247.11	-0.008	-1.157	-1.04	7.0	4.0	123.17	3.0	1.0	InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1	QLTCHMYAEJEXBT-ZEBDFXRSSA-N	CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC143328	Cilinaphthalide A	9-(4-hydroxy-3-methoxyphenyl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one	CHEMBL491523	10023637	396.12	-4.65	2.896	3.471	7.0	1.0	83.45	5.0	4.0	InChI=1S/C22H20O7/c1-25-16-7-11(5-6-15(16)23)19-12-8-17(26-2)18(27-3)9-13(12)21(28-4)14-10-29-22(24)20(14)19/h5-9,23H,10H2,1-4H3	AIILOHJZHOBSKD-UHFFFAOYSA-N	COc1cc(ccc1O)c1c2cc(c(cc2c(c2COC(=O)c12)OC)OC)OC
NPC143329	JFGCNGKEWNEWHD-UHFFFAOYSA-N	n.a.	n.a.	5318389	349.06	-6.436	3.351	3.924	7.0	1.0	83.18	1.0	6.0	InChI=1S/C19H11NO6/c21-19-12-6-16-15(24-8-25-16)5-11(12)18(26-19)17-10-4-14-13(22-7-23-14)3-9(10)1-2-20-17/h1-6,18H,7-8H2	JFGCNGKEWNEWHD-UHFFFAOYSA-N	c1cnc(c2cc3c(cc12)OCO3)C1c2cc3c(cc2C(=O)O1)OCO3
NPC143332	JSPGKOBNHWTKNT-PJSNPGDSSA-N	n.a.	n.a.	393626	442.38	-5.172	5.053	6.692	2.0	2.0	40.46	4.0	5.0	InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1	JSPGKOBNHWTKNT-PJSNPGDSSA-N	C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O
NPC143344	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	n.a.	CHEMBL3590540	169014	244.16	-1.199	1.714	1.907	3.0	0.0	25.24	0.0	4.0	InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	O=c1cccc2n1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3
NPC14337	RUDVAOJNIYYYCQ-KGQYHWTESA-N	n.a.	n.a.	5318721	472.36	-5.078	4.223	5.028	4.0	2.0	58.92	1.0	6.0	InChI=1S/C30H48O4/c1-18(2)14-19-15-28(7,32)24-20-8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,6)29(20)16-30(24,34-19)33-17-29/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19?,20?,21?,22?,23-,24?,26-,27+,28?,29?,30?/m0/s1	RUDVAOJNIYYYCQ-KGQYHWTESA-N	CC(=CC1CC(C)(C2C3CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]4(C)C43CC2(OC4)O1)O)O)C
NPC143372	QPBOLFFUXGXSMR-UHFFFAOYSA-N	n.a.	n.a.	56962825	600.26	-3.989	1.946	2.492	11.0	4.0	169.05	9.0	5.0	InChI=1S/C13H16O6/c1-8(14)19-5-4-10(15)9-6-11(16)13(18-3)12(7-9)17-2/h6-7,16H,4-5H2,1-3H3	QPBOLFFUXGXSMR-UHFFFAOYSA-N	CC(=O)OCCC(=O)c1cc(c(c(c1)OC)OC)O
NPC143379	PCNLRQYZPBLZRK-UHFFFAOYSA-N	n.a.	n.a.	n.a.	308.14	-5.755	3.961	4.577	3.0	0.0	43.37	5.0	3.0	InChI=1S/C20H20O3/c1-13-12-16-8-9-18(21)19(16)14(2)17(13)10-11-23-20(22)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3	PCNLRQYZPBLZRK-UHFFFAOYSA-N	Cc1cc2CCC(=O)c2c(C)c1CCOC(=O)c1ccccc1
NPC143386	SMUMBCREXHTKFN-KTUGSKGLSA-N	n.a.	n.a.	n.a.	416.17	-1.871	-0.96	-0.124	10.0	6.0	158.3	6.0	3.0	InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11-,12-,13-,14+,15+,16+,17-,18+,19-/m0/s1	SMUMBCREXHTKFN-KTUGSKGLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@H]2[C@@H]([C@H]([C@@H]([C@@H](OCc3ccccc3)O2)O)O)O)O1)O)O)O
NPC14339	VXQDOSKGLXGDFW-RQYAOBBUSA-N	n.a.	CHEMBL525557	12070888	372.17	-4.658	2.209	2.287	7.0	1.0	80.59	3.0	6.0	InChI=1S/C20H24N2O5/c1-4-13-16-11-9-27-18(17(16)23)20(8-14(11)21-13)12-6-5-10(25-2)7-15(12)22(26-3)19(20)24/h5-7,11,14,16-18,23H,4,8-9H2,1-3H3/t11-,14+,16-,17-,18-,20+/m1/s1	VXQDOSKGLXGDFW-RQYAOBBUSA-N	CCC1=N[C@H]2C[C@]3(c4ccc(cc4N(C3=O)OC)OC)[C@H]3[C@@H]([C@@H]1[C@@H]2CO3)O
NPC143394	VHFHOBRIZGOORR-HXTCYWQUSA-N	n.a.	n.a.	n.a.	688.22	-1.669	-0.188	-0.002	18.0	9.0	280.82	14.0	4.0	InChI=1S/C30H40O18/c1-3-13-14(15(26(39)40)11-44-28(13)48-30-25(38)23(36)21(34)19(10-32)47-30)6-7-43-27(41)12-4-5-16(17(8-12)42-2)45-29-24(37)22(35)20(33)18(9-31)46-29/h3-5,8,11,13-14,18-25,28-38H,1,6-7,9-10H2,2H3,(H,39,40)/t13-,14+,18-,19-,20-,21-,22-,23-,24+,25-,28+,29-,30+/m0/s1	VHFHOBRIZGOORR-HXTCYWQUSA-N	C=C[C@H]1[C@@H](CCOC(=O)c2ccc(c(c2)OC)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](CO)O2)O)O)O)C(=CO[C@@H]1O[C@@H]1[C@H]([C@H]([C@H]([C@H](CO)O1)O)O)O)C(=O)O
NPC143398	BANXPJUEBPWEOT-UHFFFAOYSA-N	n.a.	n.a.	15267	226.27	-7.06	5.0	8.184	0.0	0.0	0.0	12.0	0.0	InChI=1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3	BANXPJUEBPWEOT-UHFFFAOYSA-N	CCCCCCCCCCCCCC(C)C
NPC143402	Erythrosine	3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one	CHEMBL1332616	3259	835.66	-3.117	2.423	5.935	5.0	2.0	75.99	0.0	5.0	InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H	OALHHIHQOFIMEF-UHFFFAOYSA-N	O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O
NPC143407	UGMDQWNVJMIQKD-VNIQKPKMSA-N	n.a.	n.a.	44144327	786.48	-2.895	2.317	2.032	14.0	9.0	228.22	7.0	7.0	InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21?,22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34+,35?,38-,39-,40-,41+/m1/s1	UGMDQWNVJMIQKD-VNIQKPKMSA-N	CC1(C)C(CC[C@]2(C)C3C[C@H]([C@H]4[C@@H](CC[C@@]4(C)[C@]3(C)CC(C12)OC1C(C(C(C(CO)O1)O)O)O[C@H]1C(C(C(CO1)O)O)O)[C@]1(C)CCC(C(C)(C)O)O1)O)O
NPC143408	NYWYXGQOIGCXCN-ZIXHLSQLSA-N	n.a.	n.a.	n.a.	916.54	-4.108	3.426	3.464	17.0	11.0	277.91	12.0	7.0	InChI=1S/C47H80O17/c1-21(2)10-9-15-47(8,64-43-40(58)37(55)34(52)29(62-43)20-59-41-38(56)35(53)32(50)22(3)60-41)25-14-17-46(7)31(25)27(49)18-26-23-11-12-30(44(4,5)24(23)13-16-45(26,46)6)63-42-39(57)36(54)33(51)28(19-48)61-42/h10,22-43,48-58H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,43+,45-,46+,47-/m0/s1	NYWYXGQOIGCXCN-ZIXHLSQLSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@]2(C)[C@H]1[C@H](C[C@H]1[C@@H]3CC[C@H](C(C)(C)[C@@H]3CC[C@]21C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC143427	1-(2,4-Dihydroxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One	1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL3183256	425	256.07	-3.086	2.858	2.921	4.0	3.0	77.76	3.0	2.0	InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H	DXDRHHKMWQZJHT-UHFFFAOYSA-N	Oc1ccc(cc1)C=CC(=O)c1ccc(cc1O)O
NPC143428	FCKQHQTUJHNYAF-VIFPVBQESA-N	n.a.	n.a.	n.a.	297.13	-2.041	0.091	-2.011	8.0	5.0	122.91	9.0	1.0	InChI=1S/C13H19N3O5/c1-20-8-3-5-10(11(7-8)21-2)15-16-12(17)6-4-9(14)13(18)19/h3,5,7,9,15H,4,6,14H2,1-2H3,(H,16,17)(H,18,19)/t9-/m0/s1	FCKQHQTUJHNYAF-VIFPVBQESA-N	COc1ccc(c(c1)OC)NN=C(CC[C@@H](C(=O)O)N)O
NPC14343	UQPCBXMOBACIGO-HBZIYPRWSA-N	n.a.	n.a.	n.a.	446.23	-3.356	2.532	3.215	7.0	1.0	99.13	6.0	3.0	InChI=1S/C25H34O7/c1-8-12(3)22(27)30-17-10-18(31-23(28)13(4)9-2)25(7)11-16-14(5)24(29)32-21(16)20(26)15(6)19(17)25/h8-9,15-21,26H,5,10-11H2,1-4,6-7H3/b12-8-,13-9-/t15-,16+,17-,18+,19+,20+,21+,25+/m0/s1	UQPCBXMOBACIGO-HBZIYPRWSA-N	C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@@]2(C)C[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]([C@@H](C)[C@H]12)O)OC(=O)/C(=C\C)/C
NPC143433	MHEQQQWHNMVBFL-JVLSTEMRSA-N	n.a.	n.a.	330229	232.15	-3.772	3.826	3.298	2.0	0.0	30.21	0.0	3.0	InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3/t10-,12+,15+/m0/s1	MHEQQQWHNMVBFL-JVLSTEMRSA-N	Cc1coc2C[C@@H]3C(=O)CC[C@H](C)[C@@]3(C)Cc12
NPC143436	MZPDTOMKQCMETI-UHFFFAOYSA-N	n.a.	n.a.	137614	138.14	-4.378	4.172	5.047	0.0	0.0	0.0	3.0	0.0	InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3	MZPDTOMKQCMETI-UHFFFAOYSA-N	CC=C(C)CCC=C(C)C
NPC143437	QSDMAJZSSDNJPO-YCXZHMEASA-N	n.a.	n.a.	11152372	352.18	-2.534	1.627	1.243	5.0	1.0	53.01	1.0	6.0	InChI=1S/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14-,17-,18-,19-,20?,21+/m0/s1	QSDMAJZSSDNJPO-YCXZHMEASA-N	CC(=O)N1c2ccccc2[C@]23CCN4CC5=CCOC([C@@H]([C@H]5C[C@@H]24)[C@H]13)O
NPC143438	Catenarin	1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione	CHEMBL29860	10150	286.05	-4.104	2.151	3.333	6.0	4.0	115.06	0.0	3.0	InChI=1S/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3	VWDXGKUTGQJJHJ-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C
NPC143446	Jasminoside S	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate	CHEMBL2316921	71552547	492.22	-2.186	0.111	-0.16	12.0	7.0	195.6	7.0	3.0	InChI=1S/C22H36O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h10-11,13-18,20-21,23-29H,4-8H2,1-3H3/t10-,11-,13-,14-,15+,16+,17-,18-,20-,21+/m1/s1	URTXXFGOVQACIC-NQAKZDGPSA-N	CC1=C(C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)C(C)(C)CCC1
NPC143448	MIIPHTPXCTWLLA-PMEPWMBOSA-N	n.a.	n.a.	11499651	238.1	-1.705	1.566	1.165	6.0	3.0	91.39	3.0	2.0	InChI=1S/C11H14N2O4/c1-3-7-6(5-17-10(7)15)4-8-9(14)12-11(16)13(8)2/h4,6-7H,3,5H2,1-2H3,(H,12,14,16)/b8-4+/t6-,7-/m0/s1	MIIPHTPXCTWLLA-PMEPWMBOSA-N	CC[C@H]1[C@@H](/C=C/2\C(=NC(=O)N2C)O)COC1=O
NPC143455	YGBZFOQXPOGACY-HLOZOPEHSA-N	n.a.	n.a.	n.a.	302.22	-4.246	4.298	4.873	2.0	1.0	37.3	4.0	2.0	InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8-/t16-,17-,19+,20-/m0/s1	YGBZFOQXPOGACY-HLOZOPEHSA-N	C=C/C(=C\C[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C
NPC143457	Gelsenicine	n.a.	CHEMBL523429	21123652	326.16	-5.196	2.994	3.492	5.0	0.0	51.13	2.0	6.0	InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1	BIGABVPVCRHEES-NWPJSNQLSA-N	CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3C[C@H]2OC[C@H]13)CC
NPC143459	WOWQUELSNFDJRP-RIWWBIFISA-N	n.a.	n.a.	n.a.	350.21	-2.67	1.305	2.392	5.0	2.0	91.67	6.0	2.0	InChI=1S/C20H30O5/c1-12-6-7-16-19(3,8-5-9-20(16,4)18(24)25)14(12)11-15(21)13(2)10-17(22)23/h10,14-16,21H,1,5-9,11H2,2-4H3,(H,22,23)(H,24,25)/b13-10-/t14-,15-,16+,19+,20-/m0/s1	WOWQUELSNFDJRP-RIWWBIFISA-N	C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C[C@@H](/C(=C\C(=O)O)/C)O
NPC14346	XPOPCNMTGJVHNF-JOMFRXJBSA-N	n.a.	n.a.	101599920	752.43	-4.531	3.241	3.514	13.0	6.0	185.99	6.0	8.0	InChI=1S/C40H64O13/c1-18-9-14-40(53-35(18)47-6)19(2)28-26(52-40)16-25-23-8-7-21-15-22(10-12-38(21,4)24(23)11-13-39(25,28)5)49-37-34(32(45)30(43)27(17-41)50-37)51-36-33(46)31(44)29(42)20(3)48-36/h7,18-20,22-37,41-46H,8-17H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+/m1/s1	XPOPCNMTGJVHNF-JOMFRXJBSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O[C@@H]1OC
NPC143461	LMNJALUUIMXUQQ-DKBOKBLXSA-N	n.a.	n.a.	11160662	234.16	-3.922	3.514	3.941	2.0	0.0	26.3	2.0	2.0	InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12+,13-,15+/m0/s1	LMNJALUUIMXUQQ-DKBOKBLXSA-N	C=C[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)C
NPC143471	VWGORPXMXKBHER-HMMFFQBYSA-N	n.a.	n.a.	54601909	584.33	-4.207	4.062	5.367	8.0	3.0	117.98	12.0	6.0	InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16-/t23?,24-,25-,27-,28+,29-,30-,31+,32+,33-,34?/m1/s1	VWGORPXMXKBHER-HMMFFQBYSA-N	CCCCCCCCC/C=C/C=C\[C@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)C4(C(C)C[C@]3(C(=C)C)O1)O2)O)O)O5
NPC143476	BXWVSGUITWLTOD-CABCVRRESA-N	n.a.	n.a.	442164	206.06	-2.184	1.723	1.82	4.0	1.0	59.67	1.0	2.0	InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/p+1/t14-,15+/m1/s1	BXWVSGUITWLTOD-CABCVRRESA-N	C[NH+]1C[C@@H]2c3cc(c(cc3C[C@H]1c1cc3c(cc21)OCO3)OC)O
NPC143483	Myricananin A	n.a.	CHEMBL490837	25141365	344.16	-3.912	3.12	3.464	5.0	4.0	90.15	1.0	3.0	InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3/t17-,18-/m0/s1	ZABHYVQENRBSDL-ROUUACIJSA-N	COc1cc2CCCC[C@@H]([C@H](Cc3ccc(c(-c(c2)c1O)c3)O)O)O
NPC143490	LXAQGNNSRKLTLE-PPBHGVCISA-N	n.a.	n.a.	n.a.	347.17	-3.375	3.117	2.78	6.0	1.0	64.3	2.0	5.0	InChI=1S/C19H25NO5/c1-10-13-14-12-6-4-8-20(14)9-5-7-19(13,24-12)25-16(10)17-15(22-3)11(2)18(21)23-17/h10,12-14H,4-9H2,1-3H3/b17-16+/t10-,12+,13+,14-,19+/m0/s1	LXAQGNNSRKLTLE-PPBHGVCISA-N	C[C@H]1[C@@H]2[C@@H]3[C@H]4CCCN3CCC[C@@]2(O4)O/C/1=C/1\C(=C(C)C(=O)O1)OC
NPC143494	DCPXDAYXKKMUTO-XKWFJWAZSA-N	n.a.	n.a.	n.a.	800.38	-2.646	2.48	8.51	12.0	5.0	212.8	16.0	4.0	InChI=1S/C46H56O12/c1-10-13-31(48)34-38(52)28(21-27-36(50)26-18-19-45(7,8)58-42(26)35(40(27)54)32(49)14-11-2)37(51)29(39(34)53)22-30-41(55)33(25(6)47)44(57)46(9,43(30)56)20-17-24(5)16-12-15-23(3)4/h15,17-19,50-54,56-57H,10-14,16,20-22H2,1-9H3/b24-17+/t46-/m1/s1	DCPXDAYXKKMUTO-XKWFJWAZSA-N	CCCC(=O)c1c(c(Cc2c(c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)O)c(c(CC2=C([C@@](C)(C/C=C(\C)/CCC=C(C)C)C(=C(C(=O)C)C2=O)O)O)c1O)O)O
NPC143503	SITSHJMXTJRDSK-CWLFXUQOSA-N	n.a.	n.a.	n.a.	458.38	-5.297	5.247	6.852	3.0	2.0	57.53	8.0	3.0	InChI=1S/C30H50O3/c1-20(2)10-9-16-30(8,33)24-14-18-28(6)23(24)11-12-25-27(5,17-15-26(31)32)22(21(3)4)13-19-29(25,28)7/h10,22-25,33H,3,9,11-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24+,25-,27+,28-,29-,30+/m1/s1	SITSHJMXTJRDSK-CWLFXUQOSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@](C)(CCC(=O)O)[C@H](CC[C@@]21C)C(=C)C)O)C
NPC143515	KUMRDPIXRZXXRO-KRWDZBQOSA-N	n.a.	n.a.	157628	314.12	-4.373	2.639	3.28	5.0	0.0	73.58	6.0	2.0	InChI=1S/C18H18O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17H,7H2,1-3H3/t17-/m0/s1	KUMRDPIXRZXXRO-KRWDZBQOSA-N	CC(=CC[C@@H](c1cc(C2=CC(=O)C=CC2=O)oc1)OC(=O)C)C
NPC143516	Piriferine	2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]propanamide	CHEMBL483215	9548036	286.17	-3.666	2.943	2.338	4.0	1.0	49.41	6.0	2.0	InChI=1S/C17H22N2O2/c1-13(2)17(21)18-15-9-6-12-19(15)16(20)11-10-14-7-4-3-5-8-14/h3-5,7-8,10-11,13,15H,6,9,12H2,1-2H3,(H,18,21)/b11-10+/t15-/m1/s1	MHTFRPKYOLEGDG-AUECHBEKSA-N	OC(=N[C@H]1CCCN1C(=O)/C=C/c1ccccc1)C(C)C
NPC14352	(Z)-Campherene-2Beta,13-Diol	(1S,3S,4S,7R)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-4,7-dimethylbicyclo[2.2.1]heptan-3-ol	CHEMBL446312	44583953	238.19	-2.176	2.602	2.028	2.0	2.0	40.46	4.0	2.0	InChI=1S/C15H26O2/c1-11(10-16)5-4-7-14(2)12-6-8-15(14,3)13(17)9-12/h5,12-13,16-17H,4,6-10H2,1-3H3/b11-5-/t12-,13-,14+,15+/m0/s1	FUCSWNUANQRDFQ-IAMMIMHCSA-N	C/C(=C/CC[C@]1(C)[C@H]2CC[C@]1(C)[C@H](C2)O)/CO
NPC143522	HBTODKWWQKMJQW-HHMBOTIRSA-N	n.a.	n.a.	n.a.	1076.58	-3.155	1.743	0.955	22.0	13.0	353.9	16.0	8.0	InChI=1S/C53H88O22/c1-23(2)9-8-10-27(70-47-43(66)40(63)37(60)30(73-47)21-68-46-42(65)38(61)34(57)24(3)69-46)25-13-16-51(6)26(25)11-12-32-52(51,7)17-14-31-50(4,5)33(15-18-53(31,32)22-56)74-49-45(41(64)36(59)29(20-55)72-49)75-48-44(67)39(62)35(58)28(19-54)71-48/h9,22,24-49,54-55,57-67H,8,10-21H2,1-7H3/t24-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,43-,44+,45+,46-,47+,48-,49-,51-,52-,53+/m0/s1	HBTODKWWQKMJQW-HHMBOTIRSA-N	CC(=CCC[C@H]([C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC14353	Beta-Mangostin	1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one	CHEMBL261706	5495925	424.19	-3.805	3.782	6.259	6.0	2.0	89.13	6.0	3.0	InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3	YRKKJHJIWCRNCW-UHFFFAOYSA-N	COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC
NPC143530	HGAVBJNGLNPLEE-WWHLKHOJSA-N	n.a.	n.a.	15081163	650.25	-2.276	4.044	8.15	9.0	6.0	156.91	7.0	6.0	InChI=1S/C39H38O9/c1-19(2)5-11-26-36(45)27(12-6-20(3)4)39-35(37(26)46)31(44)18-32(48-39)28-16-29-33(17-30(28)43)47-38(21-7-9-23(40)10-8-21)34(29)22-13-24(41)15-25(42)14-22/h5-10,13-17,32,34,38,40-43,45-46H,11-12,18H2,1-4H3/t32-,34+,38-/m0/s1	HGAVBJNGLNPLEE-WWHLKHOJSA-N	CC(=CCc1c(c(CC=C(C)C)c2c(C(=O)C[C@@H](c3cc4c(cc3O)O[C@@H](c3ccc(cc3)O)[C@@H]4c3cc(cc(c3)O)O)O2)c1O)O)C
NPC143533	NTMOAQDHNZYZMZ-QWCNWJGKSA-N	n.a.	CHEMBL3338254	5385014	322.17	-2.421	2.976	3.137	4.0	0.0	34.47	2.0	5.0	InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1	NTMOAQDHNZYZMZ-QWCNWJGKSA-N	C/C=C\1/CN2CCc3c4ccccc4n4c3[C@@H]2C[C@@H]1[C@H]4C(=O)OC
NPC143545	PWATWSYOIIXYMA-UHFFFAOYSA-N	n.a.	n.a.	10864	148.13	-4.62	4.141	4.505	0.0	0.0	0.0	4.0	1.0	InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3	PWATWSYOIIXYMA-UHFFFAOYSA-N	CCCCCc1ccccc1
NPC143557	UBRQHXUVYDXHOP-FPZHPECOSA-N	n.a.	n.a.	10346383	514.16	-5.422	3.547	4.429	8.0	1.0	108.36	6.0	6.0	InChI=1S/C30H26O8/c1-16(31)26-29-24(15-25(34)38-29)37-30(26)28(18-10-6-3-7-11-18)35-19-12-20(32)27-21(33)14-22(36-23(27)13-19)17-8-4-2-5-9-17/h2-13,22,24,26,28-30,32H,14-15H2,1H3/t22-,24+,26+,28-,29-,30-/m0/s1	UBRQHXUVYDXHOP-FPZHPECOSA-N	CC(=O)[C@@H]1[C@@H]2[C@@H](CC(=O)O2)O[C@@H]1[C@H](c1ccccc1)Oc1cc(c2C(=O)C[C@@H](c3ccccc3)Oc2c1)O
NPC143569	PJHBZROILRCFRB-BGUKDOPXSA-N	n.a.	n.a.	100933329	523.26	-4.019	3.089	4.008	8.0	0.0	108.86	7.0	4.0	InChI=1S/C30H37NO7/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(24(30)25(16)36-19(4)32)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13+/t18-,22-,23-,24-,25-,26-,30+/m0/s1	PJHBZROILRCFRB-BGUKDOPXSA-N	C=C1CC[C@H]2[C@H](/C=C(\C)/C(=O)[C@]3(C[C@H](C)[C@@H]([C@@H]3[C@H]1OC(=O)C)OC(=O)c1cccnc1)OC(=O)C)C2(C)C
NPC143577	WDVZASUHGJGVQO-WNSOISRNSA-N	n.a.	n.a.	45027872	442.24	-4.293	3.71	3.52	6.0	1.0	89.27	3.0	6.0	InChI=1S/C27H34O13/c1-27(34)11-10-15-18(23(33)35-2)24(36-3)39-25(19(15)27)40-26-22(32)21(31)20(30)16(38-26)12-37-17(29)9-6-13-4-7-14(28)8-5-13/h4-9,16,19-22,24-26,28,30-32,34H,10-12H2,1-3H3/b9-6+/t16?,19?,20?,21?,22?,24-,25+,26?,27+/m1/s1	WDVZASUHGJGVQO-WNSOISRNSA-N	C[C@@]1(CCC2=C(C(=O)OC)[C@H](OC)O[C@H](C12)OC1C(C(C(C(COC(=O)/C=C/c2ccc(cc2)O)O1)O)O)O)O
NPC143578	VVPGAJNPGZZNBM-SJORKVTESA-N	n.a.	n.a.	442828	300.1	-5.136	3.059	2.89	5.0	1.0	57.15	2.0	4.0	InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1	VVPGAJNPGZZNBM-SJORKVTESA-N	COc1ccc2c(c1)OC[C@@]1(c3ccc(cc3O[C@H]21)OC)O
NPC143586	JRHJXXLCNATYLS-OMSIYMKDSA-N	n.a.	n.a.	5376313	584.42	-4.263	3.833	5.024	3.0	2.0	49.69	9.0	3.0	InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+	JRHJXXLCNATYLS-OMSIYMKDSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(C)(C)CC(CC2(C)O1)O)/C=C/C=C(\C)/C=C/C1C(=CC(CC1(C)C)O)C
NPC14359	GVACMMPZGMSLAB-UHFFFAOYSA-N	n.a.	n.a.	n.a.	767.35	-4.329	2.303	3.796	14.0	0.0	178.11	16.0	4.0	InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8-12,26-27,29H,7H2,1-4H3	GVACMMPZGMSLAB-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2c(=O)cc(c3ccc(c(c3)O)O)oc12)O)C
NPC143591	OELZRAJPVXSYFO-PPLLAWBQSA-N	n.a.	n.a.	n.a.	333.19	-3.775	2.328	3.357	5.0	3.0	82.69	3.0	3.0	InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6-/t14-,15+,16-,17-/m0/s1	OELZRAJPVXSYFO-PPLLAWBQSA-N	C#C/C=C\C[C@@H]([C@@H]1CC=CC[C@H]([C@H](CC)Br)O1)OC(=O)C
NPC143598	LGKWNSHGSZBXLH-UHFFFAOYSA-N	n.a.	n.a.	86213878	460.43	-7.383	5.311	12.053	2.0	1.0	29.46	23.0	1.0	InChI=1S/C31H56O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28(2)31(27-29)33-3/h26-27,32H,4-25H2,1-3H3	LGKWNSHGSZBXLH-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCc1cc(c(C)c(c1)OC)O
NPC14360	GLJDNMFMXKXNHP-GQBSJFBGSA-N	n.a.	n.a.	5315972	456.36	-5.033	4.369	4.637	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-18(2)30(33)16-14-26(5)13-15-29(8)23(24(26)30)19(31)17-21-27(6)11-10-22(32)25(3,4)20(27)9-12-28(21,29)7/h20-24,32-33H,1,9-17H2,2-8H3/t20?,21?,22-,23?,24?,26-,27-,28+,29?,30?/m0/s1	GLJDNMFMXKXNHP-GQBSJFBGSA-N	C=C(C)C1(CC[C@]2(C)CCC3(C)C(C(=O)CC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)C12)O
NPC143603	Isoquinoline	isoquinoline	CHEMBL12315	8405	129.06	-1.481	2.058	2.061	1.0	0.0	12.89	0.0	2.0	InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H	AWJUIBRHMBBTKR-UHFFFAOYSA-N	c1ccc2c(c1)cncc2
NPC143609	CWMUWKWZNUFEDY-LCFONYPQSA-N	n.a.	CHEMBL310157	10347049	534.25	-4.157	1.733	2.289	10.0	1.0	142.5	8.0	3.0	InChI=1S/C28H38O10/c1-12-19(33)10-18-24(36-15(4)30)23-13(2)20(34)11-21(35-14(3)29)28(23,9)26(38-17(6)32)25(37-16(5)31)22(12)27(18,7)8/h18,20-21,23-26,34H,2,10-11H2,1,3-9H3/t18-,20-,21-,23-,24+,25+,26-,28+/m0/s1	CWMUWKWZNUFEDY-LCFONYPQSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@H](CC1=O)C2(C)C)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC143625	KAQPATNEOPHOGD-DEXPJMJCSA-N	n.a.	n.a.	n.a.	672.28	-2.655	1.637	1.191	13.0	5.0	198.51	12.0	5.0	InChI=1S/C35H44O13/c1-6-15(2)28(38)34(43)45-23-11-16(3)21-13-22(17(4)26(21)32-27(23)18(5)33(42)48-32)46-35-31(41)30(40)29(39)24(47-35)14-44-25(37)12-19-7-9-20(36)10-8-19/h7-10,15,21-24,26-32,35-36,38-41H,3-6,11-14H2,1-2H3/t15-,21-,22-,23+,24+,26-,27+,28+,29+,30-,31+,32+,35+/m0/s1	KAQPATNEOPHOGD-DEXPJMJCSA-N	CC[C@H](C)[C@H](C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)Cc2ccc(cc2)O)O1)O)O)O)O
NPC14363	IXWWTVSMMIIIFZ-MDJVJMPMSA-N	n.a.	n.a.	101666873	400.2	-3.038	2.774	2.737	7.0	2.0	88.1	5.0	4.0	InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14+,18+,22-/m1/s1	IXWWTVSMMIIIFZ-MDJVJMPMSA-N	CC[C@@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)c1c(cccc1O)N=C3O
NPC143639	FRMCCTDTYSRUBE-VOSWHAFNSA-N	n.a.	n.a.	6432706	220.18	-4.998	3.961	3.854	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15-/m1/s1	FRMCCTDTYSRUBE-VOSWHAFNSA-N	C=C1CCC2C([C@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C
NPC143649	1-(2,4,5-Trimethoxyphenyl)Propan-1,2-Dione	1-(2,4,5-trimethoxyphenyl)propane-1,2-dione	CHEMBL450829	15172937	238.08	-2.074	1.467	1.194	5.0	0.0	61.83	5.0	1.0	InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3	UUZQHDNTPXKEID-UHFFFAOYSA-N	COc1cc(c(cc1OC)OC)C(=O)C(=O)C
NPC143651	VYUNCIDAMBNEFU-YDNVRARRSA-N	n.a.	n.a.	n.a.	458.38	-3.784	4.689	5.532	3.0	3.0	60.69	1.0	5.0	InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+/m0/s1	VYUNCIDAMBNEFU-YDNVRARRSA-N	CC1(C)[C@@H]2CC=C3C[C@]4(C)CC[C@H]5[C@](C)(CC[C@@H]([C@]5(C)CO)O)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O
NPC143659	3,3',5-Trihydroxybibenzyl	5-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol	CHEMBL479325	21574990	230.09	-2.353	3.128	2.69	3.0	3.0	60.69	3.0	2.0	InChI=1S/C14H14O3/c15-12-3-1-2-10(6-12)4-5-11-7-13(16)9-14(17)8-11/h1-3,6-9,15-17H,4-5H2	UMZJVKFVOMTAFO-UHFFFAOYSA-N	Oc1cccc(c1)CCc1cc(O)cc(c1)O
NPC143671	VCIAHCXIVGAGRD-JUOJDPHJSA-N	n.a.	n.a.	n.a.	390.2	-3.728	2.404	2.688	6.0	3.0	100.13	2.0	4.0	InChI=1S/C22H30O6/c1-11-13-7-9-27-15(13)10-14-17(11)18(24)19(25)22(26)20(3,4)8-6-16(21(14,22)5)28-12(2)23/h7,9,14,16-19,24-26H,1,6,8,10H2,2-5H3/t14-,16-,17-,18+,19-,21-,22+/m0/s1	VCIAHCXIVGAGRD-JUOJDPHJSA-N	C=C1c2ccoc2C[C@H]2[C@H]1[C@H]([C@@H]([C@]1(C(C)(C)CC[C@@H]([C@]21C)OC(=O)C)O)O)O
NPC143676	ROZKBYIPJNVIFU-FLYRQBQTSA-N	n.a.	n.a.	n.a.	756.43	-4.372	1.717	3.049	14.0	7.0	233.84	19.0	5.0	InChI=1S/C40H60N4O10/c1-24(45)52-31-23-40(51)28-16-15-25-22-26(17-19-38(25,2)27(28)18-20-39(40,3)35(31)30-11-8-14-34(48)54-30)53-33(47)13-7-5-4-6-12-32(46)44-29(36(49)50)10-9-21-43-37(41)42/h8,11,14,25-29,31,35,51H,4-7,9-10,12-13,15-23H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t25-,26+,27+,28-,29-,31+,35+,38+,39-,40+/m1/s1	ROZKBYIPJNVIFU-FLYRQBQTSA-N	CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1cccc(=O)o1)OC(=O)CCCCCCC(=N[C@H](CCCNC(=N)N)C(=O)O)O)O
NPC143685	Harunmadagascarin D	n.a.	CHEMBL388188	44421664	476.26	-3.799	3.95	6.917	5.0	3.0	94.83	4.0	4.0	InChI=1S/C30H36O5/c1-15(2)8-9-18-17(5)12-21(31)23-19(18)13-20-24(26(23)33)27(34)25-28(35)30(20,11-10-16(3)4)14-22(32)29(25,6)7/h8,10,12-13,22,25,31-33H,9,11,14H2,1-7H3/t22-,25-,30-/m0/s1	NRVDUEFDDRPHGV-ZSHJDDHQSA-N	CC(=CCc1c(C)cc(c2c1cc1c(c2O)C(=O)[C@H]2C(=O)[C@@]1(CC=C(C)C)C[C@@H](C2(C)C)O)O)C
NPC143693	YPPPMHOMHQSMCE-XZINRSBBSA-N	n.a.	n.a.	21629530	912.51	-3.409	2.581	2.914	17.0	10.0	274.75	9.0	8.0	InChI=1S/C47H76O17/c1-21-38(63-40-35(55)32(52)30(50)25(19-48)60-40)34(54)37(57)39(59-21)62-29-12-14-46(7)27(44(29,4)5)11-13-45(6)23-10-15-47(17-16-43(2,3)18-24(47)22(23)8-9-28(45)46)42(58)64-41-36(56)33(53)31(51)26(20-49)61-41/h21,24-41,48-57H,8-20H2,1-7H3/t21-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,45+,46+,47-/m1/s1	YPPPMHOMHQSMCE-XZINRSBBSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C4=C(CC[C@H]23)[C@@H]2CC(C)(C)CC[C@@]2(CC4)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C1(C)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC143697	IQMZULGMADGDLC-UHFFFAOYSA-N	n.a.	n.a.	264182	244.06	-3.492	3.681	3.51	2.0	1.0	37.3	4.0	2.0	InChI=1S/C14H12O2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)	IQMZULGMADGDLC-UHFFFAOYSA-N	c1ccc(cc1)CSc1ccccc1C(=O)O
NPC143703	LRAIWSVHUGUNRT-YLLUZBPDSA-N	n.a.	n.a.	n.a.	628.45	-6.486	5.202	7.214	4.0	0.0	52.6	9.0	5.0	InChI=1S/C42H60O4/c1-10-42(27-21-33-30(3)16-20-35-39(33,5)23-13-25-41(35,7)37(44)46-9)26-11-14-31(28-42)17-18-32-29(2)15-19-34-38(32,4)22-12-24-40(34,6)36(43)45-8/h10,14,17-18,21,27,32-35H,1-3,11-13,15-16,19-20,22-26,28H2,4-9H3/b18-17+,27-21+/t32-,33-,34+,35+,38+,39+,40+,41+,42+/m0/s1	LRAIWSVHUGUNRT-YLLUZBPDSA-N	C=C[C@@]1(CCC=C(/C=C/[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)OC)C1)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC
NPC143709	SBLZVJIHPWRSQQ-UHFFFAOYSA-N	n.a.	n.a.	4365980	360.16	-3.637	2.401	1.803	6.0	3.0	88.38	7.0	3.0	InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3	SBLZVJIHPWRSQQ-UHFFFAOYSA-N	COc1cc(ccc1O)C1C(CO)c2cc(CCCO)cc(c2O1)OC
NPC143716	10-Nonadecenoic Acid	(E)-nonadec-10-enoic acid	n.a.	5312512	296.27	-4.764	3.921	7.244	2.0	1.0	37.3	16.0	0.0	InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9+	BBOWBNGUEWHNQZ-MDZDMXLPSA-N	CCCCCCCC/C=C/CCCCCCCCC(=O)O
NPC143725	Dipetalolactone	n.a.	CHEMBL481240	11438305	310.12	-3.351	4.732	4.873	4.0	0.0	48.67	0.0	4.0	InChI=1S/C19H18O4/c1-18(2)9-7-12-15-11(5-6-14(20)21-15)16-13(17(12)23-18)8-10-19(3,4)22-16/h5-10H,1-4H3	BHLCTWNBGOOKAJ-UHFFFAOYSA-N	O=c1ccc2c(o1)c1C=CC(Oc1c1c2OC(C)(C)C=C1)(C)C
NPC143726	AHFHSIVCLPAESC-WSHNIAPOSA-N	n.a.	n.a.	101396440	841.5	-4.227	4.502	6.022	13.0	4.0	163.63	9.0	9.0	InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36+,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m0/s1	AHFHSIVCLPAESC-WSHNIAPOSA-N	C[C@H]1C[C@@H]2[C@@H]3[C@@H](C[C@@]4([C@@H](C)C[C@@H](C)CN4)O3)O[C@@](C1)(CC(=C)[C@H]1[C@H](C)C[C@H](C)[C@]([C@@H]([C@@H]3C[C@@H]4[C@@H](C[C@@H](C)[C@@]5(CC[C@@]6(C=CC[C@H](/C=C/CCC(=O)O)O6)O5)O4)O3)O)(O)O1)O2
NPC143737	OSMAJVWUIUORGC-AATRIKPKSA-N	n.a.	n.a.	6365985	170.13	-3.197	3.009	3.058	2.0	0.0	26.3	6.0	0.0	InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+	OSMAJVWUIUORGC-AATRIKPKSA-N	CC/C=C/CCOC(=O)C(C)C
NPC14375	APLQHKFDFPAOOQ-ODPUSEOTSA-N	n.a.	n.a.	72706828	652.23	-3.206	3.305	6.798	10.0	6.0	173.98	12.0	4.0	InChI=1S/C38H36O10/c1-21(2)5-16-26-35(45)28(38(48-4)34(36(26)46)30(42)18-11-23-8-14-25(40)15-9-23)19-27-31(43)20-32(44)33(37(27)47-3)29(41)17-10-22-6-12-24(39)13-7-22/h5-15,17-18,20,39-40,43-46H,16,19H2,1-4H3/b17-10+,18-11+	APLQHKFDFPAOOQ-ODPUSEOTSA-N	CC(=CCc1c(c(Cc2c(cc(c(C(=O)/C=C/c3ccc(cc3)O)c2OC)O)O)c(c(C(=O)/C=C/c2ccc(cc2)O)c1O)OC)O)C
NPC14376	ZERULLAPCVRMCO-UHFFFAOYSA-N	n.a.	n.a.	8118	118.08	-2.53	3.283	2.99	0.0	0.0	0.0	4.0	0.0	InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3	ZERULLAPCVRMCO-UHFFFAOYSA-N	CCCSCCC
NPC143765	MJHWZTRFACWHTA-AKZLODSSSA-N	n.a.	n.a.	15558517	306.26	-4.261	3.628	3.418	2.0	2.0	40.46	5.0	2.0	InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1	MJHWZTRFACWHTA-AKZLODSSSA-N	C/C(=C\CO)/CC[C@H]1C(=C)CC[C@H]2[C@](C)(CCC[C@]12C)CO
NPC143767	3Beta-Hydroxy-4Alpha,14Alpha-Dimethyl-5Alpha-Ergostan-8,24-(23)-Diene-7,11-Dione	(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthrene-7,11-dione	CHEMBL479506	15478800	454.34	-6.065	5.215	5.707	3.0	1.0	54.37	5.0	4.0	InChI=1S/C30H46O3/c1-17(2)18(3)9-10-19(4)21-11-14-29(7)27-24(32)15-22-20(5)23(31)12-13-28(22,6)26(27)25(33)16-30(21,29)8/h17,19-23,31H,3,9-16H2,1-2,4-8H3/t19-,20+,21-,22+,23+,28+,29+,30-/m1/s1	XIWAXCVYESPHGW-CVKDLIDTSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H]([C@@H](C)[C@@H]1CC3=O)O
NPC143768	Deoxyneocryptotanshinone	n.a.	CHEMBL1813345	n.a.	298.16	-3.805	3.555	5.927	3.0	3.0	60.69	1.0	3.0	InChI=1S/C19H22O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10,21H,5-6,9H2,1-4H3	BIDSIGUBHQOWEC-UHFFFAOYSA-N	CC(C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C
NPC143769	ZXPRYJHVDMWTMA-BYPYZUCNSA-N	n.a.	n.a.	11643967	157.09	-1.139	-1.345	-2.312	5.0	4.0	90.41	2.0	1.0	InChI=1S/C6H11N3O2/c7-6(8)9-3-1-2-4(9)5(10)11/h4H,1-3H2,(H3,7,8)(H,10,11)/t4-/m0/s1	ZXPRYJHVDMWTMA-BYPYZUCNSA-N	C1C[C@@H](C(=O)O)N(C1)C(=N)N
NPC143778	RTPPVNISJHFPFX-DDQFQZCCSA-N	n.a.	n.a.	90656863	502.18	-4.719	1.154	2.15	10.0	2.0	145.03	1.0	7.0	InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15+,18-,19+,20?,23-,24-,25+,26+/m0/s1	RTPPVNISJHFPFX-DDQFQZCCSA-N	CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=CC(=O)OC5O)OC(=O)[C@@H]5[C@]34O5)[C@@]32COC(=O)C[C@H]3O1
NPC143780	AMKCJAJBTQGGST-QCWGQWHJSA-N	n.a.	n.a.	n.a.	432.21	-2.661	-0.137	-0.081	7.0	4.0	124.29	2.0	5.0	InChI=1S/C42H78N10O12/c1-23(2)32(51-40(62)34(26(6)53)49-31(57)22-28(55)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45)37(59)50-33(24(3)4)38(60)52-35(27(7)54)39(61)48-29(19-20-30(43)56)36(58)47-25(5)41(63)64/h23-29,32-35,53-55H,8-22H2,1-7H3,(H2,43,56)(H,47,58)(H,48,61)(H,49,57)(H,50,59)(H,51,62)(H,52,60)(H,63,64)(H4,44,45,46)/t25-,26+,27+,28+,29-,32-,33-,34-,35-/m0/s1	AMKCJAJBTQGGST-QCWGQWHJSA-N	CC(C)[C@@H](C(=N[C@@H](C(C)C)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](C)C(=O)O)O)O)O)O)N=C([C@H]([C@@H](C)O)N=C(C[C@@H](CCCCCCCCCCCCNC(=N)N)O)O)O
NPC143783	MGIQTXDHQJGPEZ-ZIAGYGMSSA-N	n.a.	n.a.	131667295	220.18	-3.999	3.898	4.238	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/t13-,14-/m1/s1	MGIQTXDHQJGPEZ-ZIAGYGMSSA-N	C=C1CCC=C(CC[C@@H]2[C@@H]1CC2(C)C)CO
NPC143797	YBZZSZQZDODUAA-UHFFFAOYSA-N	n.a.	n.a.	122736	518.32	-4.793	3.957	3.564	7.0	3.0	101.52	4.0	6.0	InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3	YBZZSZQZDODUAA-UHFFFAOYSA-N	CC1C(C(CC(O1)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1)OC)O
NPC143799	Rhamnocitrin	3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one	CHEMBL442289	5320946	300.06	-3.663	2.545	3.318	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3	MQSZRBPYXNEFHF-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O
NPC14380	CAUMZAZCOGASOU-LRCFNPBWSA-N	n.a.	CHEMBL249911	15454717	412.3	-5.677	4.979	5.781	3.0	1.0	38.69	4.0	6.0	InChI=1S/C27H40O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,12,15-16,18-22,28H,7,9-11,13-14,17H2,1-5H3/b8-6+/t19-,20+,21-,22-,24-,25-,26-,27+/m1/s1	CAUMZAZCOGASOU-LRCFNPBWSA-N	CC(C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]32OO[C@]2([C@]1(C)CC[C@@H](C2)O)C=C3)C)C
NPC143806	LWNOQGJUMIQVMX-JQSXGEHKSA-N	n.a.	n.a.	11968366	1792.81	-2.081	0.157	-0.253	43.0	24.0	668.73	23.0	14.0	InChI=1S/C81H132O43/c1-28-42(87)48(93)55(100)69(111-28)120-63-36(23-84)115-71(60(105)53(63)98)121-62-35(22-83)114-66(58(103)52(62)97)109-26-37-46(91)50(95)57(102)72(117-37)124-75(106)81-18-16-76(3,4)20-31(81)30-10-11-40-78(7)14-13-41(77(5,6)39(78)12-15-80(40,9)79(30,8)17-19-81)118-68-59(104)51(96)61(29(2)112-68)119-73-65(44(89)33(86)24-107-73)123-74-64(43(88)32(85)25-108-74)122-67-54(99)47(92)38(27-110-67)116-70-56(101)49(94)45(90)34(21-82)113-70/h10,28-29,31-74,82-105H,11-27H2,1-9H3/t28-,29+,31?,32+,33+,34-,35-,36-,37-,38-,39?,40?,41+,42+,43+,44+,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61+,62+,63+,64-,65-,66+,67+,68+,69-,70+,71-,72+,73+,74+,78?,79?,80?,81?/m1/s1	LWNOQGJUMIQVMX-JQSXGEHKSA-N	C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C12CCC(C)(C)CC2C2=CCC3C4(C)CC[C@@H](C(C)(C)C4CCC3(C)C2(C)CC1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O)O)O)O)O
NPC143808	VMAOLWBJAVJTQB-OSSPJRFOSA-N	n.a.	n.a.	101316830	458.38	-4.703	4.588	4.766	3.0	3.0	60.69	1.0	5.0	InChI=1S/C30H50O3/c1-26(2)21-11-14-27(3)17-19-7-9-23-28(4,15-13-25(33)30(23,6)18-31)20(19)8-10-22(27)29(21,5)16-12-24(26)32/h17,20-25,31-33H,7-16,18H2,1-6H3/t20-,21-,22-,23+,24-,25+,27-,28+,29-,30+/m0/s1	VMAOLWBJAVJTQB-OSSPJRFOSA-N	CC1(C)[C@@H]2CC[C@@]3(C)C=C4CC[C@@H]5[C@](C)(CC[C@H]([C@]5(C)CO)O)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O
NPC143809	(2S,3S,4R)-2-Hydroxymethylpiperidine-3,4-Diol	(2S,3S,4R)-2-(hydroxymethyl)piperidine-3,4-diol	CHEMBL1818436	11389465	147.09	0.231	-1.851	-1.854	4.0	4.0	72.72	1.0	1.0	InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m0/s1	YZNNBIPIQWYLDM-JKUQZMGJSA-N	OC[C@@H]1NCC[C@H]([C@H]1O)O
NPC14381	JHELBXAAAYUKCT-UHFFFAOYSA-N	n.a.	n.a.	5317700	232.07	-2.255	1.335	1.456	4.0	1.0	67.51	2.0	2.0	InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3	JHELBXAAAYUKCT-UHFFFAOYSA-N	Cc1cc(cc2c1c(=O)cc(CC(=O)C)o2)O
NPC143818	HWXAXQASAUJBGA-VIFPVBQESA-N	n.a.	n.a.	n.a.	294.02	-3.581	2.789	2.685	4.0	2.0	65.71	2.0	3.0	InChI=1S/C13H11ClN2O2S/c14-8-2-1-7-3-11(18)12(16-10(7)4-8)13-15-9(5-17)6-19-13/h1-4,9,17-18H,5-6H2/t9-/m0/s1	HWXAXQASAUJBGA-VIFPVBQESA-N	c1cc(cc2c1cc(c(C1=N[C@@H](CO)CS1)n2)O)Cl
NPC143828	5-Hydroxyauranetin	5-hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one	CHEMBL504047	11079623	388.12	-4.492	2.706	3.033	8.0	1.0	96.59	6.0	3.0	InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3	KBYYZSYVUWCARH-UHFFFAOYSA-N	COc1ccc(cc1)c1c(c(=O)c2c(c(c(c(c2o1)OC)OC)OC)O)OC
NPC14383	BRYZTZMVXZZLPD-ILDNTTHESA-N	n.a.	n.a.	n.a.	462.12	-3.954	0.481	0.922	11.0	7.0	190.28	4.0	4.0	InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3/t15-,18+,19+,20-,22-/m0/s1	BRYZTZMVXZZLPD-ILDNTTHESA-N	COc1cc(c2c(=O)cc(c3ccc(c(c3)O)O)oc2c1[C@H]1[C@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O)O
NPC143840	GEANNTVLCDDBTE-WXDKSVEESA-N	n.a.	n.a.	11381110	302.22	-1.194	2.95	3.286	2.0	1.0	37.3	1.0	6.0	InChI=1S/C20H30O2/c1-17-6-5-16(22)19(3,11-21)14(17)4-7-20-9-13-12(8-15(17)20)18(13,2)10-20/h12-15,21H,4-11H2,1-3H3/t12-,13-,14-,15-,17+,18-,19+,20-/m0/s1	GEANNTVLCDDBTE-WXDKSVEESA-N	C[C@@]12CCC(=O)[C@](C)(CO)[C@H]1CC[C@]13C[C@H]4[C@H](C[C@@H]23)[C@]4(C)C1
NPC143851	Apigenin 4'-Beta-O-D-Glucopyranoside	5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one	CHEMBL563492	5491384	432.11	-4.002	0.839	1.325	10.0	6.0	170.05	4.0	4.0	InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1	ICLVCWSZHUZEFT-QNDFHXLGSA-N	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC143852	CDEBNYWRNCBRBK-LFXZADKFSA-N	n.a.	n.a.	n.a.	462.12	-4.176	1.195	0.921	11.0	6.0	179.28	5.0	4.0	InChI=1S/C22H22O11/c1-30-8-14-16(26)18(28)19(29)22(32-14)33-21-17(27)15-12(25)6-11(24)7-13(15)31-20(21)9-2-4-10(23)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22+/m1/s1	CDEBNYWRNCBRBK-LFXZADKFSA-N	COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O
NPC143863	YUEPUZZVVDBCKC-ITXZTEAGSA-N	n.a.	n.a.	n.a.	320.27	-5.536	5.059	5.574	2.0	0.0	26.3	6.0	2.0	InChI=1S/C21H36O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h8,15,17-18H,7,9-14H2,1-6H3/t15-,17+,18+,20-,21+/m1/s1	YUEPUZZVVDBCKC-ITXZTEAGSA-N	C[C@H](CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(=CCC[C@@H]12)C)CC(=O)OC
NPC143878	KIHBGTRZFAVZRV-QGZVFWFLSA-N	n.a.	n.a.	439885	300.27	-3.687	4.021	5.881	3.0	2.0	57.53	16.0	0.0	InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1	KIHBGTRZFAVZRV-QGZVFWFLSA-N	CCCCCCCCCCCCCCCC[C@H](C(=O)O)O
NPC14388	KICWVYURWOVHAU-OJCKMMCASA-N	n.a.	n.a.	n.a.	428.2	-2.491	0.861	0.444	9.0	5.0	145.91	4.0	4.0	InChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h10-18,20,22-26H,1,3-8H2,2H3/t10-,11-,12-,13+,14+,15-,16+,17-,18-,20+,21-/m0/s1	KICWVYURWOVHAU-OJCKMMCASA-N	C=C1[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H](CO)[C@@H]3[C@H]2OC1=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC143880	MOISVRZIQDQVPF-UHFFFAOYSA-N	n.a.	n.a.	21428	128.12	-1.353	2.064	2.051	1.0	1.0	20.23	0.0	1.0	InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3	MOISVRZIQDQVPF-UHFFFAOYSA-N	CC1CCCC(C)C1O
NPC143881	HPFQTBIDEWNXED-ZJOWZQDHSA-N	n.a.	n.a.	n.a.	458.41	-6.196	5.716	6.954	2.0	1.0	29.46	2.0	5.0	InChI=1S/C31H54O2/c1-20(2)31(9)18-27(5,19-33-31)21-12-16-29(7)22(21)10-11-24-28(6)15-14-25(32)26(3,4)23(28)13-17-30(24,29)8/h20-25,32H,10-19H2,1-9H3/t21-,22+,23-,24+,25-,27+,28-,29+,30+,31+/m0/s1	HPFQTBIDEWNXED-ZJOWZQDHSA-N	CC(C)[C@@]1(C)C[C@](C)(CO1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O
NPC143889	JTSCNAYUGSSUET-AWRULKIUSA-N	n.a.	n.a.	n.a.	506.36	-2.959	3.224	3.196	6.0	5.0	118.22	2.0	5.0	InChI=1S/C30H50O6/c1-17-22-18-7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)9-10-28(21,5)27(18,4)11-13-30(22,24(34)35)14-12-29(17,6)36/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18-,19-,20-,21-,22+,23+,25+,26+,27-,28-,29+,30-/m1/s1	JTSCNAYUGSSUET-AWRULKIUSA-N	C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC[C@]1(C)O)C(=O)O)O)O
NPC143892	Cimicifugic Acid G	(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid	CHEMBL479308	11655574	462.12	-3.12	0.791	1.474	11.0	5.0	180.05	11.0	2.0	InChI=1S/C22H22O11/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5+/t19-,22-/m1/s1	YMPYAGUNPNITIL-AHKCGJDQSA-N	COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](Cc2ccc(c(c2)O)O)(C(=O)O)O)cc1OC
NPC143894	IDZNVJWQZDSPIX-UHFFFAOYSA-N	n.a.	n.a.	5316837	234.16	-3.255	0.398	1.266	2.0	2.0	40.46	8.0	0.0	InChI=1S/C16H14O7/c1-20-7-4-9(17)12-10(5-7)23-15-8(13(12)18)6-11(21-2)14(19)16(15)22-3/h4-6,17,19H,1-3H3	IDZNVJWQZDSPIX-UHFFFAOYSA-N	COc1cc(c2c(c1)oc1c(cc(c(c1OC)O)OC)c2=O)O
NPC143895	Dihydroclusin Diacetate	[(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] acetate	CHEMBL3582088	21600064	488.2	-4.998	3.295	3.451	9.0	0.0	98.75	14.0	3.0	InChI=1S/C26H32O9/c1-16(27)32-13-20(8-18-6-7-22-23(10-18)35-15-34-22)21(14-33-17(2)28)9-19-11-24(29-3)26(31-5)25(12-19)30-4/h6-7,10-12,20-21H,8-9,13-15H2,1-5H3/t20-,21-/m0/s1	PGLVKIQODAEYPR-SFTDATJTSA-N	COc1cc(C[C@H]([C@@H](Cc2ccc3c(c2)OCO3)COC(=O)C)COC(=O)C)cc(c1OC)OC
NPC143896	Abyssinone Iv	(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one	CHEMBL470454	7330513	392.2	-4.453	4.172	6.29	4.0	2.0	66.76	5.0	3.0	InChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3/t23-/m0/s1	JBQLRZGPTDOWQA-QHCPKHFHSA-N	CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2ccc(cc2O1)O)C
NPC143899	IEPGNWMPIFDNSD-HZJYTTRNSA-N	n.a.	n.a.	5365676	354.28	-3.546	3.244	3.446	4.0	2.0	66.76	18.0	0.0	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-	IEPGNWMPIFDNSD-HZJYTTRNSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO
NPC14390	YCIPQJTZJGUXND-JZRGNDHQSA-N	n.a.	CHEMBL466993	5320808	524.19	-4.762	3.579	4.104	8.0	1.0	92.04	5.0	7.0	InChI=1S/C31H28N2O6/c1-36-20-13-11-19(12-14-20)31-26(18-8-5-4-6-9-18)25-28(32-24-10-7-15-33(24)29(25)34)30(31,35)27-22(38-3)16-21(37-2)17-23(27)39-31/h4-6,8-9,11-14,16-17,26,35H,7,10,15H2,1-3H3/t26-,30+,31+/m1/s1	YCIPQJTZJGUXND-JZRGNDHQSA-N	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)c2c([C@H]1c1ccccc1)c(=O)n1c(n2)CCC1)c(OC)cc(c3)OC
NPC143900	GPTBAALURMUXBS-FPVZYODXSA-N	n.a.	n.a.	n.a.	385.21	-1.2	1.146	-0.007	6.0	3.0	78.79	3.0	6.0	InChI=1S/C15H20O4/c1-8-4-5-12(16)14(3)7-11-10(6-15(8,14)18)9(2)13(17)19-11/h10-12,16,18H,1-2,4-7H2,3H3/t10-,11-,12-,14+,15+/m1/s1	GPTBAALURMUXBS-FPVZYODXSA-N	C=C1CC[C@H]([C@]2(C)C[C@@H]3[C@H](C[C@]12O)C(=C)C(=O)O3)O
NPC143903	Pisonin C	5,7-dihydroxy-6-methoxychromen-4-one	CHEMBL1802141	56683358	208.04	-2.392	1.078	1.139	5.0	2.0	79.9	1.0	2.0	InChI=1S/C10H8O5/c1-14-10-6(12)4-7-8(9(10)13)5(11)2-3-15-7/h2-4,12-13H,1H3	JMJBXDWFZVLFDK-UHFFFAOYSA-N	COc1c(O)cc2c(c1O)c(=O)cco2
NPC143913	DYNSZGBKPJAKJQ-ATGDWUJKSA-N	n.a.	n.a.	n.a.	578.16	-3.834	1.414	-0.116	14.0	8.0	228.97	6.0	5.0	InChI=1S/C53H86O25/c1-20(18-70-47-42(65)40(63)36(59)30(16-54)72-47)9-12-53(68)21(2)34-29(78-53)15-28-26-8-7-24-13-25(57)14-33(52(24,6)27(26)10-11-51(28,34)5)75-50-46(77-48-43(66)39(62)35(58)22(3)71-48)45(38(61)32(74-50)19-69-23(4)56)76-49-44(67)41(64)37(60)31(17-55)73-49/h7,20-22,25-50,54-55,57-68H,8-19H2,1-6H3/t20-,21+,22+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48+,49+,50+,51+,52+,53-/m1/s1	DYNSZGBKPJAKJQ-ATGDWUJKSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC143914	SFSJZXMDTNDWIX-UHFFFAOYSA-N	n.a.	n.a.	11298145	163.07	-1.439	-0.014	-2.064	3.0	3.0	63.32	5.0	0.0	InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)	SFSJZXMDTNDWIX-UHFFFAOYSA-N	CSCCCC(C(=O)O)N
NPC143927	NPUAGQSOGDMMPN-GVXQIZHASA-N	n.a.	n.a.	10907908	568.26	-5.501	1.22	3.809	8.0	3.0	94.86	2.0	10.0	InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/t18-,19-,20+,21+,22-,23-,31-,32-,33-,34-/m0/s1	NPUAGQSOGDMMPN-GVXQIZHASA-N	CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)Oc1cc(c2c3c1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]34CCN1C)O2)O)O)O
NPC143928	GPIUIJXTLDGVBC-KBSYMDHASA-N	n.a.	n.a.	11072583	368.17	-5.985	4.586	5.527	1.0	1.0	20.23	4.0	2.0	InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,25-27,29-32,43H,15-17H2,1-9H3/t25-,26-,27-,29+,30-,31-,32-,35+,36-,37-/m0/s1	GPIUIJXTLDGVBC-KBSYMDHASA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@]4(CO[C@@H]([C@@H]34)[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC143939	YLBUDFTWGUSIKB-SFUZCSOBSA-N	n.a.	n.a.	21592342	440.19	-4.78	2.418	2.565	8.0	0.0	85.38	6.0	6.0	InChI=1S/C24H28N2O6/c1-30-19(27)17-15-22-9-6-13-25(22)14-12-23(20(28)31-2)16-7-4-5-8-18(16)26(21(29)32-3)24(17,23)11-10-22/h4-9,17H,10-15H2,1-3H3/t17-,22-,23-,24-/m1/s1	YLBUDFTWGUSIKB-SFUZCSOBSA-N	COC(=O)[C@H]1C[C@@]23C=CCN3CC[C@@]3(c4ccccc4N(C(=O)OC)[C@]13CC2)C(=O)OC
NPC143941	TVMSZRKICIOFTN-AOQJQFGESA-N	n.a.	n.a.	24892962	484.23	-3.548	-0.076	-0.108	10.0	5.0	162.98	5.0	4.0	InChI=1S/C24H36O10/c1-10-13(27)8-23(21(4,5)31)16(10)17(29)19(30)22(6)14(28)7-15-24(9-32-15,34-12(3)26)18(22)20(23)33-11(2)25/h13-15,17-20,27-31H,7-9H2,1-6H3/t13-,14-,15+,17+,18?,19-,20?,22+,23-,24-/m0/s1	TVMSZRKICIOFTN-AOQJQFGESA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)(C3C([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)OC(=O)C)O)O)O
NPC143946	ARJQDAMXWKRPTE-UHFFFAOYSA-N	n.a.	n.a.	n.a.	246.16	-4.927	4.348	4.606	2.0	0.0	26.3	6.0	1.0	InChI=1S/C16H22O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-12H,5,7H2,1-4H3	ARJQDAMXWKRPTE-UHFFFAOYSA-N	CC(C)c1ccc(CCC=C(C)C(=O)OC)cc1
NPC143956	CLWOXNLVWMXBRD-UHFFFAOYSA-N	n.a.	n.a.	5319196	313.17	0.573	1.844	-0.074	4.0	1.0	52.52	3.0	3.0	InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)	CLWOXNLVWMXBRD-UHFFFAOYSA-N	C[N+]1(C)CCc2cc(c(cc2C1Cc1ccc(cc1)O)[O-])OC
NPC14396	YWNQFCZEMBRJOS-WUSSVBECSA-N	n.a.	n.a.	10016741	284.18	-5.222	4.333	5.177	2.0	0.0	26.3	8.0	1.0	InChI=1S/C19H24O2/c1-16(2)6-4-7-17(3)13-15-21-19-11-9-18(10-12-19)8-5-14-20/h5-6,8-14H,4,7,15H2,1-3H3/b8-5+,17-13+	YWNQFCZEMBRJOS-WUSSVBECSA-N	CC(=CCC/C(=C/COc1ccc(/C=C/C=O)cc1)/C)C
NPC143969	NXQXXNMFWZSKBH-UHFFFAOYSA-N	n.a.	n.a.	5319166	436.15	-4.293	3.393	4.404	7.0	2.0	94.45	6.0	4.0	InChI=1S/C25H24O7/c1-29-16-10-9-15(18(26)12-16)11-17-23-21(22(28)25(31-3)24(17)30-2)19(27)13-20(32-23)14-7-5-4-6-8-14/h4-10,12,20,26,28H,11,13H2,1-3H3	NXQXXNMFWZSKBH-UHFFFAOYSA-N	COc1ccc(Cc2c3c(C(=O)CC(c4ccccc4)O3)c(c(c2OC)OC)O)c(c1)O
NPC143977	Pterocellin F	8-methoxy-6-[[8-methoxy-1-(2-methylpropyl)-5,7-dioxopyrido[4,3-b]indolizin-6-yl]methyl]-1-(2-methylpropyl)pyrido[4,3-b]indolizine-5,7-dione	CHEMBL403552	24770103	580.23	-4.754	2.482	4.282	10.0	2.0	127.92	7.0	6.0	InChI=1S/C33H32N4O6/c1-16(2)11-22-26-18(7-9-34-22)32(40)28-20(30(38)24(42-5)14-36(26)28)13-21-29-33(41)19-8-10-35-23(12-17(3)4)27(19)37(29)15-25(43-6)31(21)39/h7-10,14-17H,11-13H2,1-6H3	KHAWILXQMFECKH-UHFFFAOYSA-N	COc1cn2c3c(nccc3C(=O)c2c(c1=O)Cc1c2C(=O)c3c(n2cc(c1=O)OC)c(ncc3)CC(C)C)CC(C)C
NPC143979	Dehydrocostuslactone	(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one	CHEMBL88985	73174	230.13	-3.612	3.043	2.759	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1	NETSQGRTUNRXEO-XUXIUFHCSA-N	C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12
NPC143989	ABKBNZZEJVKKNL-ZYKCLWLPSA-N	n.a.	n.a.	102106317	536.28	-5.001	2.548	3.397	7.0	1.0	99.13	2.0	7.0	InChI=1S/C32H40O7/c1-14-7-8-25(34)30(6)12-24-22(11-20(14)30)32(29(36)39-24)13-31-15(2)9-23-19(16(3)28(35)38-23)10-21(31)17(4)26(32)27(31)37-18(5)33/h11,14-15,19,22-27,34H,3,7-10,12-13H2,1-2,4-6H3/t14?,15-,19+,22-,23-,24+,25+,26-,27?,30+,31-,32-/m0/s1	ABKBNZZEJVKKNL-ZYKCLWLPSA-N	CC1CC[C@H]([C@]2(C)C[C@@H]3[C@H](C=C12)[C@]1(C[C@]24[C@@H](C)C[C@H]5[C@H](CC2=C(C)[C@H]1C4OC(=O)C)C(=C)C(=O)O5)C(=O)O3)O
NPC144	KXBNQEYVZSCSNH-UHFFFAOYSA-N	n.a.	n.a.	534962	378.2	-3.698	2.269	4.07	6.0	2.0	108.74	8.0	1.0	InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,24,26-27H,8,10-11H2,1-6H3	KXBNQEYVZSCSNH-UHFFFAOYSA-N	CC(=CCC(=O)C1(C(=O)C(=C(C1(CC=C(C)C)O)O)C(=O)CC(C)C)O)C
NPC144007	WIWNNFKELUVVPQ-SEYCMFNYSA-N	n.a.	n.a.	10009064	622.19	-2.593	0.14	1.045	15.0	7.0	231.13	13.0	4.0	InChI=1S/C29H34O15/c1-39-18-11-15(7-9-17(18)32)8-10-21(33)42-26-23(35)19(12-30)43-29(26,14-31)44-28-25(37)24(36)22(34)20(41-28)13-40-27(38)16-5-3-2-4-6-16/h2-11,19-20,22-26,28,30-32,34-37H,12-14H2,1H3/b10-8+/t19-,20-,22-,23-,24+,25-,26+,28-,29+/m1/s1	WIWNNFKELUVVPQ-SEYCMFNYSA-N	COc1cc(ccc1O)/C=C/C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@@]1(CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccccc2)O1)O)O)O)O
NPC144010	Methyl Tanshinonate	methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate	CHEMBL2146517	14610613	338.12	-5.948	3.035	3.663	5.0	0.0	73.58	2.0	4.0	InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1	YFDKIHAZVQFLRC-FQEVSTJZSA-N	COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C
NPC144015	HRSGCYGUWHGOPY-WUXMJOGZSA-N	n.a.	n.a.	5376265	397.21	-1.624	1.057	1.37	8.0	3.0	116.53	9.0	2.0	InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+	HRSGCYGUWHGOPY-WUXMJOGZSA-N	C/C=C(\C)/C(=O)OC1CCN2CC=C(COC(=O)C(C(C)O)(C(C)(C)O)O)C12
NPC144023	Beta-Phellandrene	3-methylidene-6-propan-2-ylcyclohexene	CHEMBL444254	11142	136.13	-4.209	3.539	3.685	0.0	0.0	0.0	1.0	1.0	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3	LFJQCDVYDGGFCH-UHFFFAOYSA-N	CC(C1CCC(=C)C=C1)C
NPC144037	XBGYTZHKGMCEGE-VYUBKLCTSA-N	n.a.	n.a.	442584	448.23	-2.573	0.458	0.735	10.0	6.0	158.3	6.0	4.0	InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1	XBGYTZHKGMCEGE-VYUBKLCTSA-N	c1cc(c(cc1c1cc(=O)c2c(c(c(c(c2o1)[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC144041	VCUKTRIKOSSHLY-ZJKSJCJVSA-N	n.a.	n.a.	n.a.	462.12	-4.378	1.221	1.514	11.0	6.0	179.28	5.0	4.0	InChI=1S/C22H22O11/c1-8(23)19-17(28)18(29)22(32-19)33-21-16(27)15-12(26)6-10(24)7-14(15)31-20(21)9-3-4-11(25)13(5-9)30-2/h3-8,17-19,22-26,28-29H,1-2H3/t8-,17+,18-,19+,22+/m1/s1	VCUKTRIKOSSHLY-ZJKSJCJVSA-N	C[C@H]([C@H]1[C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)OC)O)O)O)O)O)O
NPC144043	PWCNHZBWVVQRMD-FSRPIEMYSA-N	n.a.	n.a.	5315790	322.25	-3.993	3.204	3.443	3.0	2.0	49.69	1.0	4.0	InChI=1S/C20H34O3/c1-17(2)8-7-15(22)19(4)13(17)6-10-20-12-18(3,9-5-14(19)20)16(11-21)23-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14?,15+,16-,18+,19-,20?/m0/s1	PWCNHZBWVVQRMD-FSRPIEMYSA-N	CC1(C)CC[C@H]([C@@]2(C)[C@H]1CCC13C[C@@](C)(CCC21)[C@H](CO)O3)O
NPC144051	1-(2-Hydroxy-4,6-Dimethoxyphenyl)-3-(4-Methoxyphenyl)Propan-1-One	1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one	CHEMBL523190	270057	316.13	-4.963	3.394	3.504	5.0	1.0	64.99	7.0	2.0	InChI=1S/C18H20O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-5,7-8,10-11,20H,6,9H2,1-3H3	KGFYDIZALLKOLQ-UHFFFAOYSA-N	COc1ccc(cc1)CCC(=O)c1c(cc(cc1OC)OC)O
NPC144054	IWNCBADONFSAAW-NFVQQQKOSA-N	n.a.	n.a.	9823926	428.37	-5.703	6.884	6.944	2.0	0.0	34.14	6.0	4.0	InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1	IWNCBADONFSAAW-NFVQQQKOSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC144062	KDKIOCIPCJDWMT-GLHKAHFZSA-N	n.a.	n.a.	n.a.	634.28	-4.942	2.259	3.429	10.0	2.0	153.5	8.0	8.0	InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23+,24+,27+,29+,33+,34+,35+,36+/m1/s1	KDKIOCIPCJDWMT-GLHKAHFZSA-N	C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@@]2(C)[C@@H]1CC1=C(CO)C(=O)O[C@@]31[C@H]2CC1=C2[C@@H]3/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@@]2(C)[C@@H]2C[C@H]12)O)O
NPC144068	Rubianoside I	n.a.	CHEMBL445475	21629628	676.42	-4.466	4.087	4.296	10.0	5.0	155.14	6.0	7.0	InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37+,38+/m0/s1	NCVHJBCXBZFWRS-BGKZYWRXSA-N	CC(C)[C@@H]1C[C@H]2[C@@H]3[C@@]4(C)CC=C5[C@@H]([C@H](C[C@H]6C(C)(C)[C@H]([C@@H](C[C@]56C)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O)[C@]4(C)CC[C@@]13CO2
NPC144075	18Alpha,19Beta-20(30)-Taraxasten-3Beta,21Alpha-Diol	(3S,4aR,6aR,6aR,6bR,8aS,10R,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,10-diol	CHEMBL466142	24878961	442.38	-5.029	5.228	5.383	2.0	2.0	40.46	0.0	5.0	InChI=1S/C30H50O2/c1-18-19(2)25-20-9-10-23-28(6)13-12-24(32)26(3,4)22(28)11-14-30(23,8)29(20,7)16-15-27(25,5)17-21(18)31/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24-,25+,27-,28-,29+,30+/m0/s1	BRSGFKGWKATOQT-KDQNFVFXSA-N	O[C@@H]1C[C@]2(C)CC[C@@]3([C@@H]([C@H]2[C@H](C1=C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C
NPC14409	YMTZYLLOEXWRAA-ZQBYJOLCSA-N	n.a.	n.a.	102280042	698.21	-2.505	0.156	0.899	18.0	7.0	266.66	12.0	5.0	InChI=1S/C31H38O18/c1-3-13-14-7-8-42-28(41)16(14)10-44-29(13)49-31-25(39)23(37)26(45-12(2)33)19(48-31)11-43-27(40)15-5-4-6-17(20(15)34)46-30-24(38)22(36)21(35)18(9-32)47-30/h3-6,10,13-14,18-19,21-26,29-32,34-39H,1,7-9,11H2,2H3/t13-,14+,18-,19-,21-,22+,23-,24-,25-,26-,29+,30-,31+/m1/s1	YMTZYLLOEXWRAA-ZQBYJOLCSA-N	C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cccc(c2O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)OC(=O)C)O)O
NPC144092	AMVOMZPEOOFBGQ-YFKPBYRVSA-N	n.a.	n.a.	n.a.	200.0	-1.548	0.379	0.805	7.0	3.0	125.04	2.0	1.0	InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,5H,(H,10,11)(H,12,13)/t5-/m0/s1	AMVOMZPEOOFBGQ-YFKPBYRVSA-N	C1=C(C(=O)O)O[C@@H](C(=O)C1=O)C(=O)O
NPC144097	Quercetin -3-O-(2''-Galloyl)-Alpha-L-Arabinopyranoside	[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL501837	9985767	586.1	-4.829	0.716	1.7	15.0	9.0	257.04	6.0	5.0	InChI=1S/C27H22O15/c28-11-6-14(31)19-18(7-11)40-23(9-1-2-12(29)13(30)3-9)24(22(19)37)42-27-25(21(36)17(34)8-39-27)41-26(38)10-4-15(32)20(35)16(33)5-10/h1-7,17,21,25,27-36H,8H2/t17-,21-,25+,27-/m0/s1	XLHGECRFSYAHQI-LEYCRWIUSA-N	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O
NPC1441	OGBUMNBNEWYMNJ-NRFANRHFSA-N	n.a.	n.a.	10860876	344.33	-5.505	4.066	7.046	3.0	2.0	49.69	20.0	0.0	InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1	OGBUMNBNEWYMNJ-NRFANRHFSA-N	CCCCCCCCCCCCCCCCCCOC[C@H](CO)O
NPC144109	DNXHEGUUPJUMQT-HPFXQQBRSA-N	n.a.	n.a.	670995	270.16	-3.816	3.337	3.539	2.0	1.0	37.3	0.0	4.0	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16-,18+/m1/s1	DNXHEGUUPJUMQT-HPFXQQBRSA-N	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@@H]3[C@H]1CCC2=O)O
NPC144118	Lupiwighteone	5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one	CHEMBL3616491	5317480	338.12	-3.091	3.01	4.464	5.0	3.0	90.9	3.0	3.0	InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3	YGCCASGFIOIXIN-UHFFFAOYSA-N	CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O)C
NPC14412	RITHLQKJQSKUAO-QZTJIDSGSA-N	n.a.	n.a.	10980439	330.28	-5.332	3.607	5.205	4.0	2.0	66.76	17.0	0.0	InChI=1S/C19H38O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18-/m1/s1	RITHLQKJQSKUAO-QZTJIDSGSA-N	CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)OC)O)O
NPC144133	Tagitinin C	[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate	CHEMBL463060	11256548	348.16	-3.273	1.245	1.764	6.0	1.0	89.9	3.0	2.0	InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6+,11-8-/t14-,15-,16+,19+/m1/s1	DUQSSEQKLJQACA-FESGBCJUSA-N	CC(C)C(=O)O[C@@H]1C[C@](C)(/C=C/C(=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O
NPC144141	CSWGBLVUKVWCOS-YHLMXFKTSA-N	n.a.	n.a.	101320297	248.14	-3.056	2.04	1.64	3.0	1.0	46.53	1.0	2.0	InChI=1S/C15H20O3/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,13-14,16H,2-4,6-7,9H2,1H3/b10-8-,12-5+/t13-,14+/m0/s1	CSWGBLVUKVWCOS-YHLMXFKTSA-N	C/C/1=C/[C@@H]2[C@@H](CC/C(=C\CC1)/CO)C(=C)C(=O)O2
NPC144162	Pongavilleanine	3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one	CHEMBL1224762	46939887	378.11	-5.437	4.121	4.443	6.0	0.0	67.13	2.0	5.0	InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-19(13)27-21(23)18(20(14)24-3)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3	VUANFQDNPKCQFM-UHFFFAOYSA-N	COc1c(c2ccc3c(c2)OCO3)c(=O)oc2c1ccc1c2C=CC(O1)(C)C
NPC144170	UDNSVMRLHHBYOK-VDTYLAMSSA-N	n.a.	n.a.	10986357	144.08	-1.257	0.717	0.803	3.0	1.0	46.53	1.0	1.0	InChI=1S/C7H12O3/c1-3-7(2)4-10-6(9)5(7)8/h5,8H,3-4H2,1-2H3/t5-,7+/m1/s1	UDNSVMRLHHBYOK-VDTYLAMSSA-N	CC[C@@]1(C)COC(=O)[C@H]1O
NPC14418	UFVSOHSXEJJBKL-OQOLTFQWSA-N	n.a.	n.a.	n.a.	797.33	-3.877	2.218	3.676	16.0	6.0	223.37	9.0	7.0	InChI=1S/C41H51NO15/c1-17-24(43)11-12-28(52-17)56-39-19(3)54-30(15-26(39)45)57-38-18(2)53-29(14-23(38)42(5)6)55-27-16-41(4,50)34(40(49)51-7)21-13-22-33(37(48)32(21)27)36(47)31-20(35(22)46)9-8-10-25(31)44/h8-10,13,17-19,23,26-30,34,38-39,44-45,48,50H,11-12,14-16H2,1-7H3/t17-,18-,19-,23-,26+,27+,28-,29-,30-,34+,38-,39+,41-/m0/s1	UFVSOHSXEJJBKL-OQOLTFQWSA-N	C[C@H]1C(=O)CC[C@@H](O1)O[C@@H]1[C@H](C)O[C@H](C[C@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1N(C)C)O[C@@H]1C[C@@](C)([C@H](c2cc3c(C(=O)c4c(cccc4O)C3=O)c(c12)O)C(=O)OC)O
NPC144182	SYTRJRUSWMMZLV-BFPHABIUSA-N	n.a.	n.a.	15560149	306.15	-2.853	1.38	1.761	5.0	1.0	72.83	2.0	3.0	InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12+,13-,14+,15+,17-/m1/s1	SYTRJRUSWMMZLV-BFPHABIUSA-N	CC1=C2C=C[C@](C)([C@@H]2[C@@H]2[C@H]([C@@H](C)C(=O)O2)[C@H](C1)OC(=O)C)O
NPC144186	XTISJFXWBIASHF-OWYJLGKBSA-N	n.a.	n.a.	6429151	204.19	-5.422	4.817	5.074	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h6-7,9,11-13H,5,8,10H2,1-4H3/t12?,13-,15?/m0/s1	XTISJFXWBIASHF-OWYJLGKBSA-N	CC(C)C1=CC[C@H](C)C21C=CC(C)CC2
NPC14419	SGXFKBQPKLDSQY-JULMXGDXSA-N	n.a.	n.a.	5315262	360.23	-4.467	3.558	3.927	4.0	1.0	59.67	5.0	3.0	InChI=1S/C22H32O4/c1-15-18(26-16(2)23)13-19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12-15,18,24H,6-7,9-11H2,1-5H3/t15?,18?,21-,22?/m0/s1	SGXFKBQPKLDSQY-JULMXGDXSA-N	CC1C(C=C2C(C)(C)CCC[C@]2(C)C1(CCc1ccoc1)O)OC(=O)C
NPC144191	ZDTSGGWIINUOER-UHFFFAOYSA-N	n.a.	n.a.	86213877	518.4	-5.943	5.708	6.991	5.0	1.0	72.83	9.0	4.0	InChI=1S/C30H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-29(31)27(2)30(26-28)32-3/h25-26,31H,4-24H2,1-3H3	ZDTSGGWIINUOER-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCc1cc(c(C)c(c1)OC)O
NPC144204	QXLCEZLTKPGSLD-UBSPTFQBSA-N	n.a.	n.a.	72707965	318.22	-4.905	3.944	4.156	3.0	1.0	49.83	1.0	3.0	InChI=1S/C20H30O3/c1-13-5-7-17(22)14(12-21)11-16-15(19(16,2)3)9-10-20(4)18(23-20)8-6-13/h5,11-12,15-18,22H,6-10H2,1-4H3/b13-5+,14-11+/t15-,16-,17+,18-,20-/m1/s1	QXLCEZLTKPGSLD-UBSPTFQBSA-N	C/C/1=C\C[C@@H](/C(=C/[C@@H]2[C@@H](CC[C@]3(C)[C@@H](CC1)O3)C2(C)C)/C=O)O
NPC144205	OYGWMFMSZPRSPD-GFCCVEGCSA-N	n.a.	n.a.	6451457	259.12	-2.63	2.979	3.271	4.0	1.0	51.58	2.0	3.0	InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1	OYGWMFMSZPRSPD-GFCCVEGCSA-N	CC(C)([C@H]1Cc2c(c3ccccc3nc2O1)OC)O
NPC14421	QGTNPQGYEDNSGQ-LLVKDONJSA-N	n.a.	n.a.	101695906	218.13	-2.31	2.664	2.997	2.0	1.0	37.3	4.0	1.0	InChI=1S/C14H18O2/c1-10(2)8-12(15)9-11(3)13-6-4-5-7-14(13)16/h4-8,11,16H,9H2,1-3H3/t11-/m1/s1	QGTNPQGYEDNSGQ-LLVKDONJSA-N	CC(=CC(=O)C[C@@H](C)c1ccccc1O)C
NPC144213	WQZGKKKJIJFFOK-RWOPYEJCSA-N	n.a.	n.a.	439680	180.06	-0.122	-2.28	-2.139	6.0	5.0	110.38	1.0	1.0	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1	WQZGKKKJIJFFOK-RWOPYEJCSA-N	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O)O1)O)O)O)O
NPC144223	Pterin-6-Carboxylic Acid	2-amino-4-oxo-1H-pteridine-6-carboxylic acid	CHEMBL566727	70361	207.04	-2.781	-0.937	-2.116	8.0	4.0	135.58	1.0	2.0	InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)	QABAUCFGPWONOG-UHFFFAOYSA-N	Oc1nc(=N)[nH]c2c1nc(cn2)C(=O)O
NPC144228	QZRIMAMDGWAHPQ-ATPAGDLWSA-N	n.a.	n.a.	15226696	794.35	-2.992	2.674	2.527	14.0	2.0	164.48	8.0	12.0	InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1	QZRIMAMDGWAHPQ-ATPAGDLWSA-N	CC[C@@]12CC(=C3[C@]4(CCN([C@@H]5c6cc7c(cc6O[C@@H]5[C@H]1O)NC1=C(C[C@]5(CC)[C@H]6[C@@H](CN8CC[C@]71[C@H]58)O6)C(=O)OC)[C@@H]24)c1cc(c(c(c1N3)OC)OC)O)C(=O)OC
NPC144229	CLTHDRYPLHEQEI-UHFFFAOYSA-N	n.a.	n.a.	156784	884.48	-2.638	2.133	1.423	17.0	9.0	255.91	8.0	9.0	InChI=1S/C45H72O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-40-37(53)35(51)33(49)29(60-40)18-55-42-39(36(52)31(47)21(3)57-42)61-41-38(54)34(50)32(48)28(16-46)59-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3	CLTHDRYPLHEQEI-UHFFFAOYSA-N	CC1CCC2(C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC3C(C(C(C(COC4C(C(C(C(C)O4)O)O)OC4C(C(C(C(CO)O4)O)O)O)O3)O)O)O)O2)OC1
NPC144233	YXKBIVMXBJYKCD-UHFFFAOYSA-N	n.a.	n.a.	16657777	300.06	-3.765	2.239	3.171	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)13-7-11(17)10-6-12(18)14(19)15(20)16(10)22-13/h2-7,18-20H,1H3	YXKBIVMXBJYKCD-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2cc(c(c(c2o1)O)O)O
NPC144247	Isoxanthochymol	n.a.	CHEMBL1098255	10461245	602.36	-4.195	5.521	8.632	6.0	2.0	100.9	8.0	4.0	InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m0/s1	KXTNVBQRLRYVCO-MWVHARJDSA-N	CC(=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)OC2=C(C(=O)c2ccc(c(c2)O)O)C(=O)[C@](CC=C(C)C)(C3=O)C1(C)C)C
NPC144249	YHRUHBBTQZKMEX-HGWNXUHISA-N	n.a.	n.a.	10537023	222.19	-4.401	3.935	4.085	1.0	0.0	17.07	7.0	0.0	InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+/i7T	YHRUHBBTQZKMEX-HGWNXUHISA-N	CC(=C(CC/C(=C/CC/C(=C/C=O)/C)/C)[3H])C
NPC144258	Hydroxyprogesterone	(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one	CHEMBL1062	6238	330.22	-4.334	3.154	3.325	3.0	1.0	54.37	1.0	4.0	InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1	DBPWSSGDRRHUNT-CEGNMAFCSA-N	CC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC14426	RXBQNMWIQKOSCS-IUCAKERBSA-N	n.a.	n.a.	88301	152.12	-1.797	3.048	2.796	1.0	1.0	20.23	1.0	3.0	InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m0/s1	RXBQNMWIQKOSCS-IUCAKERBSA-N	CC1(C)[C@H]2CC=C(CO)[C@@H]1C2
NPC144266	MJSGJSLIEXDCKY-DAJCZCSUSA-N	n.a.	n.a.	n.a.	373.19	-1.724	1.089	1.791	6.0	1.0	68.23	5.0	4.0	InChI=1S/C21H27NO5/c1-13(23)10-18(24)26-15-6-7-21-8-9-22(2)12-14-4-5-16(25-3)20(19(14)21)27-17(21)11-15/h4-7,13,15,17,23H,8-12H2,1-3H3/t13-,15-,17-,21-/m0/s1	MJSGJSLIEXDCKY-DAJCZCSUSA-N	C[C@@H](CC(=O)O[C@H]1C=C[C@]23CCN(C)Cc4ccc(c(c34)O[C@H]2C1)OC)O
NPC144267	GNPDLQDXTKVGFC-SVMVYQPLSA-N	n.a.	n.a.	n.a.	352.26	-1.353	1.88	1.671	4.0	4.0	80.92	4.0	3.0	InChI=1S/C21H36O4/c1-19(18(25)7-9-22)8-6-16-14(10-19)4-5-17-20(2,13-23)11-15(24)12-21(16,17)3/h10,15-18,22-25H,4-9,11-13H2,1-3H3/t15-,16+,17+,18-,19-,20-,21-/m0/s1	GNPDLQDXTKVGFC-SVMVYQPLSA-N	C[C@@]1(CC[C@@H]2C(=C1)CC[C@@H]1[C@@](C)(C[C@@H](C[C@@]21C)O)CO)[C@H](CCO)O
NPC14427	FLGBNPDGENDJJR-SECBINFHSA-N	n.a.	n.a.	102185094	294.09	-3.754	3.097	5.014	4.0	3.0	73.83	0.0	4.0	InChI=1S/C18H14O4/c1-8-5-10(19)6-13-11(8)3-4-12-15(13)17(21)18-14(16(12)20)9(2)7-22-18/h3-6,9,19H,7H2,1-2H3/t9-/m1/s1	FLGBNPDGENDJJR-SECBINFHSA-N	Cc1cc(cc2c1ccc1c2C(=O)C2=C([C@H](C)CO2)C1=O)O
NPC144274	DVJPAIYXIZTKPM-UHFFFAOYSA-N	n.a.	n.a.	549155	138.14	-4.268	3.961	4.64	0.0	0.0	0.0	2.0	1.0	InChI=1S/C10H18/c1-2-3-7-10-8-5-4-6-9-10/h7H,2-6,8-9H2,1H3	DVJPAIYXIZTKPM-UHFFFAOYSA-N	CCCC=C1CCCCC1
NPC144281	WGVFVBIJKULVHA-QHHAFSJGSA-N	n.a.	n.a.	5372365	286.08	-3.728	2.736	2.825	5.0	3.0	86.99	4.0	2.0	InChI=1S/C16H14O5/c1-21-16-7-3-10(8-15(16)20)2-6-13(18)12-5-4-11(17)9-14(12)19/h2-9,17,19-20H,1H3/b6-2+	WGVFVBIJKULVHA-QHHAFSJGSA-N	COc1ccc(/C=C/C(=O)c2ccc(cc2O)O)cc1O
NPC144282	BNQARADBCICMOZ-FFCAIBOTSA-N	n.a.	n.a.	n.a.	784.08	-4.157	-0.029	0.712	22.0	12.0	374.24	9.0	7.0	InChI=1S/C33H48O18/c1-10-4-5-13-11(2)30(44)49-27(13)19-12(3)15(6-14(10)19)45-31-25(42)23(40)28(18(9-36)48-31)50-33-26(43)29(21(38)17(8-35)47-33)51-32-24(41)22(39)20(37)16(7-34)46-32/h13-29,31-43H,1-9H2/t13-,14-,15+,16+,17+,18+,19-,20+,21+,22-,23+,24+,25+,26+,27-,28+,29-,31+,32-,33-/m0/s1	BNQARADBCICMOZ-FFCAIBOTSA-N	C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](C[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC144284	Pulchelstyrene D	6-hydroxy-5,7-dimethoxyspiro[2H-naphthalene-1,4'-cyclohexa-2,5-diene]-1'-one	CHEMBL445685	11300590	284.1	-3.566	2.165	2.483	4.0	1.0	55.76	2.0	3.0	InChI=1S/C17H16O4/c1-20-14-10-13-12(16(21-2)15(14)19)4-3-7-17(13)8-5-11(18)6-9-17/h3-6,8-10,19H,7H2,1-2H3	CADKUFIBBQJEMO-UHFFFAOYSA-N	COc1cc2c(c(c1O)OC)C=CCC12C=CC(=O)C=C1
NPC144288	Byakangelicol	9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one	CHEMBL1934196	3055167	316.09	-4.489	2.907	3.198	6.0	0.0	74.34	4.0	4.0	InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1	ORBITTMJKIGFNH-LLVKDONJSA-N	COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H]1OC1(C)C
NPC144305	GOODEIVATWULQD-NPYUWCEFSA-L	n.a.	n.a.	n.a.	422.05	-0.325	-0.989	-1.735	11.0	2.0	173.7	8.0	2.0	InChI=1S/C14H18N2O9S2/c1-7(17)15-4-5-26(21)9-6-8-10(14(2,3)25-27(22,23)24)12(18)16(8)11(9)13(19)20/h4-5,8,10H,6H2,1-3H3,(H,15,17)(H,19,20)(H,22,23,24)/p-2/t8-,10+,26+/m1/s1	GOODEIVATWULQD-NPYUWCEFSA-L	CC(=NC=C[S@](=O)C1=C(C(=O)[O-])N2[C@H](C1)[C@@H](C2=O)C(C)(C)OS(=O)(=O)O)[O-]
NPC144312	XWTCRKNSJARUIU-UHFFFAOYSA-N	n.a.	n.a.	11822566	296.07	-6.545	3.604	4.145	5.0	0.0	50.06	1.0	5.0	InChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3	XWTCRKNSJARUIU-UHFFFAOYSA-N	COc1ccc2-c3c(COc2c1)c1cc2c(cc1o3)OCO2
NPC144314	Rubiyunnanin H	n.a.	CHEMBL1288987	52942230	934.4	-3.255	0.396	-0.066	21.0	8.0	286.3	6.0	7.0	InChI=1S/C46H58N6O15/c1-22-40(58)48-23(2)43(61)50(4)30(18-25-8-13-28(64-7)14-9-25)41(59)49-24(3)44(62)51(5)31-19-26-10-15-29(16-11-26)65-33-20-27(36(54)35(42(60)47-22)52(6)45(31)63)12-17-32(33)66-46-39(57)38(56)37(55)34(21-53)67-46/h8-17,20,22-24,30-31,34-39,46,53-57H,18-19,21H2,1-7H3,(H,47,60)(H,48,58)(H,49,59)/t22-,23+,24+,30+,31+,34-,35+,36+,37-,38+,39-,46-/m1/s1	ZDSCVBHZIXKZSG-DMUSRQITSA-N	C[C@@H]1C(=N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(cc2)OC)C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(ccc3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]([C@@H](C(=N1)O)N(C)C2=O)O)O)O
NPC14432	QSMBCFYTBUXTGE-DNBJPPJVSA-N	n.a.	n.a.	71448948	486.33	-4.536	3.913	5.086	5.0	2.0	68.15	1.0	7.0	InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19?,20+,21?,22-,23+,24-,27-,28-,29+,30+/m1/s1	QSMBCFYTBUXTGE-DNBJPPJVSA-N	C[C@@H]1CC2[C@@H](C(C)(C)O)O[C@]3([C@H]1[C@@]1(C)CCC4=C(CC[C@H]5C(C)(C)C6CC[C@@]5(C4)O6)[C@]1(C)[C@H]3O)O2
NPC144321	GMUHTEZABYSJJU-QZTJIDSGSA-N	n.a.	n.a.	n.a.	344.13	-3.76	2.116	2.951	6.0	1.0	85.97	3.0	3.0	InChI=1S/C19H20O6/c1-10(2)9-14(21)24-17-15-12(25-19(3,4)18(17)22)7-5-11-6-8-13(20)23-16(11)15/h5-9,17-18,22H,1-4H3/t17-,18-/m1/s1	GMUHTEZABYSJJU-QZTJIDSGSA-N	CC(=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O)C
NPC144326	STNXQECXKDMLJK-PZKHIREQSA-N	n.a.	n.a.	11243537	301.09	-1.709	-0.501	-1.62	10.0	7.0	159.02	1.0	6.0	InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,9+,10-,11+/m1/s1	STNXQECXKDMLJK-PZKHIREQSA-N	C([C@@]1([C@H]2[C@@H]3[C@H]4NC(=N)N[C@]53[C@@H]([C@@H]1O[C@@]([C@H]5O4)(O)O2)O)O)O
NPC144337	VDPIGPWXCXCBKE-PTZLTHSXSA-N	n.a.	n.a.	5281510	392.18	-2.885	1.467	1.986	7.0	0.0	91.43	5.0	3.0	InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1	VDPIGPWXCXCBKE-PTZLTHSXSA-N	CC(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H](C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)OC(=O)C)O2
NPC144343	Pawhuskin C	5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol	CHEMBL476923	11394888	380.2	-3.036	4.268	5.963	4.0	4.0	80.92	7.0	2.0	InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-11-20-22(26)14-19(15-23(20)27)9-8-18-10-12-21(25)24(28)13-18/h5,7-10,12-15,25-28H,4,6,11H2,1-3H3/b9-8+,17-7+	YCBBOXBZWZTLGR-MZYNZGBKSA-N	C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccc(c(c1)O)O)/CCC=C(C)C
NPC144348	ATFWAVIPCBNDCK-JVJUJCKXSA-N	n.a.	n.a.	21159032	608.3	-5.016	3.295	4.356	9.0	1.0	125.43	10.0	4.0	InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)30(19)32(42-22(4)37)25-18-27(41-21(3)36)20(2)29(34(25,6)7)31(40)33(35)43-23(5)38/h9-15,25-27,30-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,30-,31+,32+,33-,35+/m0/s1	ATFWAVIPCBNDCK-JVJUJCKXSA-N	C=C1[C@H](CC[C@]2(C)[C@@H]1[C@@H]([C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)O)C1(C)C)C)OC(=O)C)OC(=O)C)OC(=O)/C=C/c1ccccc1
NPC14435	ZCBSLYDVSNAXCN-FCOHWGBESA-N	n.a.	n.a.	6917901	549.35	-1.691	4.295	5.11	6.0	3.0	61.53	4.0	8.0	InChI=1S/C35H43N5O/c1-4-21-19-40-15-13-26-25-11-12-32(41)33(30-10-7-14-38(30)2)35(25)37-34(26)31(40)17-22(21)16-23-18-29-27(20-39(23)3)24-8-5-6-9-28(24)36-29/h4-6,8-9,11-12,21-23,30-31,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,23-,30+,31-/m0/s1	ZCBSLYDVSNAXCN-FCOHWGBESA-N	C=C[C@H]1CN2CCc3c4ccc(c([C@H]5CCCN5C)c4[nH]c3[C@@H]2C[C@@H]1C[C@H]1Cc2c(CN1C)c1ccccc1[nH]2)O
NPC144360	DYGGJZQCTQNOMK-CPFLCTFXSA-N	n.a.	n.a.	n.a.	460.37	-3.435	4.196	3.494	5.0	3.0	72.8	5.0	4.0	InChI=1S/C28H48N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,17-25,31-32H,9-15H2,1-7H3,(H,29,33)/b16-8+/t17-,18-,19+,20-,21-,22-,23+,24-,25-,27+,28+/m0/s1	DYGGJZQCTQNOMK-CPFLCTFXSA-N	C/C=C(\C)/C(=N[C@H]1[C@@H](C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@H]2[C@@H]1O)[C@H](C)N(C)C)O)O
NPC144394	UGFONMRRLRPYJP-XKDUTNGDSA-N	n.a.	n.a.	n.a.	740.22	-3.725	-0.127	-0.026	19.0	11.0	308.12	8.0	6.0	InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)31(47-10)46-9-17-21(39)29(51-32-26(44)24(42)20(38)11(2)48-32)27(45)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17-,19-,20-,21-,23+,24+,25-,26-,27-,29+,31-,32+,33+/m0/s1	UGFONMRRLRPYJP-XKDUTNGDSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(cc2)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O1)O)O)O
NPC144400	LQIGIHFYLJKHAH-BYSLNWLESA-N	n.a.	n.a.	5315243	444.32	-4.808	3.948	4.976	4.0	1.0	47.92	1.0	6.0	InChI=1S/C28H44O4/c1-17-8-13-27(31-16-17)18(2)24-26(4)12-10-22-21(23(26)15-28(24,30-5)32-27)7-6-19-14-20(29)9-11-25(19,22)3/h6,17-18,20-24,29H,7-16H2,1-5H3/t17?,18?,20-,21?,22?,23?,24?,25-,26-,27?,28?/m0/s1	LQIGIHFYLJKHAH-BYSLNWLESA-N	CC1CCC2(C(C)C3[C@@]4(C)CCC5C(CC=C6C[C@H](CC[C@]56C)O)C4CC3(OC)O2)OC1
NPC144403	XPADGWGAXTYHEE-UHFFFAOYSA-N	n.a.	n.a.	111405	170.13	-1.509	1.607	1.954	2.0	1.0	29.46	2.0	1.0	InChI=1S/C10H18O2/c1-5-9(4)6-7-10(11,12-9)8(2)3/h5,8,11H,1,6-7H2,2-4H3	XPADGWGAXTYHEE-UHFFFAOYSA-N	C=CC1(C)CCC(C(C)C)(O)O1
NPC144407	2,4-Hexadienal	(2E,4E)-hexa-2,4-dienal	CHEMBL1576086	637564	96.06	-1.034	0.69	1.32	1.0	0.0	17.07	2.0	0.0	InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+	BATOPAZDIZEVQF-MQQKCMAXSA-N	C/C=C/C=C/C=O
NPC144415	Corossolone	(2S)-4-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one	CHEMBL108962	11093061	578.45	-4.864	5.13	8.966	6.0	3.0	100.13	26.0	2.0	InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3/t28-,31+,32-,33+,34-/m0/s1	RVFWPTBBKKTQCR-JMMDVVQWSA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H]([C@H](CCCCC(=O)CCCCCCCC2=C[C@H](C)OC2=O)O)O1)O
NPC144418	MNCJDGPGSIIWJA-SNAWJCMRSA-N	n.a.	CHEMBL3426685	n.a.	274.08	-3.968	1.955	1.732	5.0	0.0	65.74	4.0	2.0	InChI=1S/C15H14O5/c1-9(16)4-5-10-12(18-2)8-13(19-3)11-6-7-14(17)20-15(10)11/h4-8H,1-3H3/b5-4+	MNCJDGPGSIIWJA-SNAWJCMRSA-N	COc1cc(OC)c2c(c1/C=C/C(=O)C)oc(=O)cc2
NPC144419	(+)-Lichesterinic Acid	(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid	CHEMBL3318191	21116528	324.23	-3.641	4.579	6.725	4.0	2.0	70.67	13.0	1.0	InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)/t16-/m1/s1	SLQVVNFTCYVCPB-MRXNPFEDSA-N	CCCCCCCCCCCCC[C@@H]1C(=C(C)C(=O)O1)C(=O)O
NPC14442	QDEHKEFWCRAFDN-JDBYBMEESA-N	n.a.	n.a.	131636775	680.2	-4.242	3.767	6.861	9.0	8.0	171.07	4.0	9.0	InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42-/m0/s1	QDEHKEFWCRAFDN-JDBYBMEESA-N	c1cc(ccc1[C@H]1[C@H](c2cc(cc(c2)O)O)[C@H]2[C@@H](c3ccc(cc3)O)c3c(cc(cc3O)O)[C@H]3c4c(cc(c1c24)O)O[C@H]3c1ccc(cc1)O)O
NPC144434	CSMYCLLHRFFFLG-WVGMDVCISA-M	n.a.	n.a.	49859657	464.06	-0.901	-0.489	-0.406	12.0	7.0	202.13	7.0	3.0	InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11-/t10-,13-,14+,15-,16+/m1/s1	CSMYCLLHRFFFLG-WVGMDVCISA-M	c1cc2c(c(C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)c[nH]2)c(c1)[O-]
NPC144441	RBOXPRAUSNOGIX-ISSQGJDESA-N	n.a.	n.a.	42605051	186.16	-1.391	2.168	2.183	2.0	2.0	40.46	4.0	0.0	InChI=1S/C11H22O2/c1-6-8(4)11(13)9(5)10(12)7(2)3/h6-7,9-13H,1-5H3/b8-6+/t9-,10-,11+/m1/s1	RBOXPRAUSNOGIX-ISSQGJDESA-N	C/C=C(\C)/[C@@H]([C@H](C)[C@@H](C(C)C)O)O
NPC144449	LVFCLUMIBMHAFL-HMUNZLOLSA-N	n.a.	n.a.	12314096	284.09	-1.343	0.141	0.129	7.0	4.0	116.45	4.0	2.0	InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1	LVFCLUMIBMHAFL-HMUNZLOLSA-N	c1ccc(cc1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC144452	Clausamine	methyl 1-methoxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate	CHEMBL480857	10041876	323.15	-6.06	4.132	5.547	4.0	1.0	51.32	5.0	3.0	InChI=1S/C20H21NO3/c1-12(2)9-10-13-15(20(22)24-4)11-17(23-3)19-18(13)14-7-5-6-8-16(14)21-19/h5-9,11,21H,10H2,1-4H3	YTUBOXOSIHCYQX-UHFFFAOYSA-N	COC(=O)c1cc(OC)c2c(c1CC=C(C)C)c1ccccc1[nH]2
NPC144462	COVMVPHACFXMAX-NLAWGVGUSA-N	n.a.	n.a.	102533562	560.24	-3.157	3.477	6.464	8.0	2.0	119.36	5.0	7.0	InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m0/s1	COVMVPHACFXMAX-NLAWGVGUSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)C3=C[C@H]4C[C@@H]5C(C)(C)O[C@](C/C=C(/C)\C(=O)O)(C4=O)[C@]35Oc12)O)C
NPC144463	DXHXVRJBMFUTIW-ODMFWBJTSA-N	n.a.	n.a.	n.a.	550.39	-4.161	3.625	3.785	7.0	3.0	116.59	8.0	4.0	InChI=1S/C32H54O7/c1-11-31(18(2)16-21(34)26(28(7,8)37)38-20(4)33)32(39-31)17-22(35)25-29(9,19(32)3)14-12-23-27(5,6)24(36)13-15-30(23,25)10/h18-19,21-23,25-26,34-35,37H,11-17H2,1-10H3/t18-,19+,21+,22+,23+,25-,26-,29-,30+,31-,32-/m1/s1	DXHXVRJBMFUTIW-ODMFWBJTSA-N	CC[C@@]1([C@H](C)C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)[C@]2(C[C@@H]([C@@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@H]2C)O)O1
NPC144465	RJXOSQLCSZVLMS-FVMDXXJSSA-N	n.a.	n.a.	n.a.	304.09	-3.116	0.716	1.227	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H16O6/c1-21-10-6-11(18)15-12(19)8-14(22-13(15)7-10)16(20)4-2-9(17)3-5-16/h2,4,6-9,17-18,20H,3,5H2,1H3/t9-,16-/m0/s1	RJXOSQLCSZVLMS-FVMDXXJSSA-N	COc1cc(c2c(=O)cc([C@@]3(C=C[C@@H](CC3)O)O)oc2c1)O
NPC144469	QOFVVEZPQRISRL-HIFRSBDPSA-N	n.a.	n.a.	11413813	242.09	-2.201	1.004	1.792	3.0	2.0	57.53	4.0	2.0	InChI=1S/C15H14O3/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10,13,15-16,18H/t13-,15+/m1/s1	QOFVVEZPQRISRL-HIFRSBDPSA-N	c1ccc(cc1)[C@H]([C@@H](C(=O)c1ccccc1)O)O
NPC144485	XFVLNEYIZGZDHP-WSOGJNRSSA-N	n.a.	n.a.	11687412	246.13	-2.751	1.891	1.391	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12?,13-,14+/m0/s1	XFVLNEYIZGZDHP-WSOGJNRSSA-N	C=C1CC[C@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)C(C[C@@H]12)O
NPC144486	Lasiokaurinol	n.a.	CHEMBL551554	45272267	408.21	-3.718	0.786	1.803	7.0	4.0	116.45	2.0	6.0	InChI=1S/C22H32O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1	BSANMXUGYAXKKD-WFAOESQHSA-N	CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)[C@H]2O)O)(C)C
NPC144492	VXCGGFJHRBXLTA-RAJIDBTKSA-N	n.a.	n.a.	636698	314.1	-0.831	-0.691	-1.662	8.0	7.0	158.68	0.0	2.0	InChI=1S/C14H17O8/c15-5-1-2-6(16)10-9(5)13(21)11(19)7(17)3-4-8(18)12(20)14(10)22/h1-2,7-8,11-14,17-21H,3-4H2/q-1/t7-,8+,11-,12+,13+,14-/m0/s1	VXCGGFJHRBXLTA-RAJIDBTKSA-N	C1=CC(=O)C2=C(C1=O)[C@H]([C@H]([C@H](CC[C@H]([C@H]([C@H]2[O-])O)O)O)O)O
NPC144498	ZITBJWXLODLDRH-VBKZILBWSA-N	n.a.	n.a.	14159539	374.14	-3.779	2.848	2.331	7.0	3.0	105.45	6.0	3.0	InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20+/m0/s1	ZITBJWXLODLDRH-VBKZILBWSA-N	COc1cc(ccc1O)C[C@H]1COC(=O)[C@]1(Cc1ccc(c(c1)OC)O)O
NPC144499	Dorsmannin A	(E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL492189	5472480	324.14	-3.864	3.541	4.644	4.0	2.0	66.76	3.0	3.0	InChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+	UDSAJERKQRQHJR-WEVVVXLNSA-N	CC1(C)CCc2c(ccc(C(=O)/C=C/c3ccc(cc3)O)c2O)O1
NPC144506	MGWUDCIAPNZCGE-DSQGBWPCSA-N	n.a.	n.a.	11968622	992.52	-3.075	-0.537	-0.448	21.0	13.0	352.51	23.0	4.0	InChI=1S/C48H80O21/c1-24(13-15-33(53)46(4,5)69-45-42(62)39(59)36(56)32(23-52)68-45)12-14-29(65-44-41(61)38(58)35(55)31(22-51)67-44)25(2)10-8-17-47(6)28(27(26(3)20-49)16-18-48(47,7)63)11-9-19-64-43-40(60)37(57)34(54)30(21-50)66-43/h10,12,20,28-32,34-45,50-52,54-63H,8-9,11,13-19,21-23H2,1-7H3/b24-12+,25-10+,27-26+/t28?,29?,30-,31-,32-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-,45-,47?,48+/m1/s1	MGWUDCIAPNZCGE-DSQGBWPCSA-N	C/C(=C\CC(/C(=C/CCC1(C)C(CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)/C(=C(\C)/C=O)/CC[C@]1(C)O)/C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/CCC(=O)C(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC144508	Oolonghomobisflavan B	n.a.	n.a.	n.a.	928.17	-2.818	1.514	3.376	22.0	16.0	394.74	10.0	8.0	InChI=1S/C45H36O22/c46-22-12-23(47)20-10-34(65-44(62)16-5-29(53)39(60)30(54)6-16)42(15-3-27(51)38(59)28(52)4-15)67-43(20)19(22)9-18-24(48)13-33-21(36(18)57)11-35(41(64-33)14-1-25(49)37(58)26(50)2-14)66-45(63)17-7-31(55)40(61)32(56)8-17/h1-8,12-13,34-35,41-42,46-61H,9-11H2	FKRUMFFNBGSGGM-UHFFFAOYSA-N	OC1=CC(=CC(O)=C1O)C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(CC1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C(O)=C2
NPC144511	11Alpha,13-Dihydrotomentosin	(3S,3aR,7S,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one	CHEMBL1912057	14282663	250.16	-2.671	2.687	2.808	3.0	0.0	43.37	3.0	2.0	InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,11,13-14H,4-5,7-8H2,1-3H3/t9-,11-,13+,14+/m0/s1	KVWUOMNJFDNWQM-BNQQVVLKSA-N	C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)[C@H](C)C(=O)O2
NPC144512	BXENDTPSKAICGV-PXIJXODZSA-N	n.a.	CHEMBL341394	455250	404.16	-4.614	4.474	5.617	5.0	1.0	68.9	1.0	5.0	InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21+/m0/s1	BXENDTPSKAICGV-PXIJXODZSA-N	C[C@H]1[C@@H](C)Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H]1O)c1ccccc1
NPC144516	PASDVCKTUINXST-QILDBJGFSA-N	n.a.	n.a.	5321653	588.26	-3.932	1.124	1.671	11.0	4.0	169.05	8.0	5.0	InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(35)25(36)29(6)20(40-16(2)32)12-21-31(14-39-21,42-17(3)33)24(29)26(30)41-27(37)18-10-8-7-9-11-18/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19?,20-,21+,23+,24?,25?,26?,29+,30-,31-/m0/s1	PASDVCKTUINXST-QILDBJGFSA-N	CC1=C2[C@H](C([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)(C3C([C@@]2(CC1O)C(C)(C)O)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)O)O
NPC144537	ONVABDHFQKWOSV-GCLMUHHRSA-N	n.a.	n.a.	10901750	272.25	-5.497	4.632	6.277	0.0	0.0	0.0	0.0	4.0	InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m0/s1	ONVABDHFQKWOSV-GCLMUHHRSA-N	C=C1C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@H]1C2
NPC144547	Dihydroisotanshinone Ii	(3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione	CHEMBL227128	44425164	278.09	-4.032	3.459	5.192	3.0	2.0	53.6	0.0	4.0	InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-7,10H,8H2,1-2H3/t10-/m1/s1	KWKITVVBQQLHBB-SNVBAGLBSA-N	Cc1cccc2c1ccc1c2C2=C([C@H](C)CO2)C(=O)C1=O
NPC144557	Lithospermic Acid	(2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid	CHEMBL518243	6441498	538.11	-4.061	3.568	1.951	12.0	7.0	211.28	9.0	4.0	InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/p-2/b8-4+/t20-,23+,24-/m1/s1	UJZQBMQZMKFSRV-RGKBJLTCSA-N	c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c1ccc(c2c1[C@@H]([C@@H](c1ccc(c(c1)O)[O-])O2)C(=O)O)O)O)[O-]
NPC144561	IAIHUHQCLTYTSF-HHCGNCNQSA-N	n.a.	n.a.	91746490	154.14	-2.018	2.737	2.803	1.0	1.0	20.23	0.0	2.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10?/m1/s1	IAIHUHQCLTYTSF-HHCGNCNQSA-N	CC1(C)[C@@H]2CCC(C)(C2)[C@H]1O
NPC144566	ONUWJUACWORIMJ-NWQIESHVSA-N	n.a.	n.a.	10763616	232.07	-3.836	2.526	3.146	4.0	2.0	66.76	2.0	2.0	InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(28-17-15(24)12(21)10(20)8-26-17)18(27-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1	ONUWJUACWORIMJ-NWQIESHVSA-N	c1ccc(cc1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC144590	ODOAOGXWFNLKLU-LPLXGARPSA-N	n.a.	n.a.	91666354	584.12	-4.786	1.172	2.339	14.0	8.0	236.81	7.0	5.0	InChI=1S/C28H24O14/c29-13-4-1-11(2-5-13)27(38)39-10-19-21(34)23(36)24(37)28(41-19)42-26-22(35)20-17(33)8-14(30)9-18(20)40-25(26)12-3-6-15(31)16(32)7-12/h1-9,19,21,23-24,28-34,36-37H,10H2/t19-,21+,23+,24-,28+/m1/s1	ODOAOGXWFNLKLU-LPLXGARPSA-N	c1cc(ccc1C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O)O
NPC144595	OOKJEMBYFZCLNC-GOXJHTIBSA-N	n.a.	n.a.	n.a.	622.48	-4.286	4.664	7.655	7.0	5.0	123.52	27.0	2.0	InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-15-13-14-17-20-31(38)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31-,32+,33+,34+,35-,36+/m0/s1	OOKJEMBYFZCLNC-GOXJHTIBSA-N	CCCCCCCCCC/C=C\CC[C@H]([C@@H](CC[C@@H]([C@H]1CC[C@@H](CCCCCCC[C@@H](CC2=C[C@H](C)OC2=O)O)O1)O)O)O
NPC144600	XRPZNOLWSDIWHZ-GPYFSNQCSA-N	n.a.	n.a.	n.a.	442.38	-5.795	5.592	6.096	2.0	2.0	40.46	1.0	5.0	InChI=1S/C39H68O14/c1-18(2)23(51-35-32(46)30(44)25(16-40)53-35)9-8-19(3)20-14-21(41)34-37(20,4)13-11-27-38(5)12-10-24(29(43)28(38)22(42)15-39(27,34)47)52-36-33(49-7)31(45)26(48-6)17-50-36/h18-36,40-47H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+/m1/s1	XRPZNOLWSDIWHZ-GPYFSNQCSA-N	CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H]([C@@H]([C@@H]3[C@@H](C[C@@]21O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OC)O)OC)O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O1)O)O
NPC144619	JDXZNBQTDZZMFZ-UHFFFAOYSA-N	n.a.	n.a.	9880481	328.08	-4.393	3.685	3.818	5.0	2.0	74.95	2.0	5.0	InChI=1S/C20H12N2O3/c23-18-17(13-9-21-15-7-3-1-5-11(13)15)19(25-20(18)24)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H	JDXZNBQTDZZMFZ-UHFFFAOYSA-N	c1ccc2c(c1)c(c[nH]2)C1=C(c2c[nH]c3ccccc23)OC(=O)C1=O
NPC144625	Schisandilactone E	n.a.	CHEMBL1215354	46918830	576.22	-3.556	0.091	0.931	12.0	5.0	193.19	2.0	7.0	InChI=1S/C29H36O12/c1-12-7-14(38-22(12)34)19-20-25(3,23(35)26(19,4)36)16(31)9-27-10-28-15(6-5-13(27)21(33)29(20,37)41-27)24(2,11-30)39-17(28)8-18(32)40-28/h7,13-15,17,19-21,30,33,36-37H,5-6,8-11H2,1-4H3/t13-,14+,15+,17-,19-,20+,21-,24+,25+,26-,27+,28-,29+/m1/s1	WCKMMTKBFVRBSL-OOMVBABASA-N	CC1=C[C@@H]([C@@H]2[C@H]3[C@](C)(C(=O)C[C@]45C[C@@]67[C@@H](CC[C@@H]4[C@H]([C@@]3(O)O5)O)[C@](C)(CO)O[C@@H]6CC(=O)O7)C(=O)[C@]2(C)O)OC1=O
NPC144628	DNLHOETWTCLNEI-AQRJENMISA-N	n.a.	n.a.	14729916	520.19	-3.495	0.747	0.645	11.0	6.0	167.53	9.0	4.0	InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20-,21-,22+,23-,24+,26-/m1/s1	DNLHOETWTCLNEI-AQRJENMISA-N	COc1cc(ccc1O)[C@H]1[C@H](CO)c2cc(/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)cc(c2O1)OC
NPC144629	Alpha-Tocospiro A	(2S,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one	CHEMBL2204408	21674156	462.37	-5.869	6.754	7.851	4.0	1.0	63.6	13.0	2.0	InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(33-27)26(31)23(5)24(6)29(28,32)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27+,28+,29-/m1/s1	NFNYYDIZCJKCQK-FKODAYNLSA-N	C[C@@H](CCC[C@@]1(C)CC[C@]2(O1)C(=O)C(=C([C@@]2(O)C(=O)C)C)C)CCC[C@@H](CCCC(C)C)C
NPC144633	RMBMLYUFYBZPCX-XQARLGSBSA-N	n.a.	n.a.	101688128	782.23	-3.02	0.638	1.378	20.0	5.0	278.8	16.0	5.0	InChI=1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18+,22-,23-,25-,26+,27-,28-,29+,30-,33+,34-,35+/m1/s1	RMBMLYUFYBZPCX-XQARLGSBSA-N	C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)c1cccc(c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C)OC(=O)C
NPC144644	Polygalacin D	[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL1641863	53325780	1208.58	-2.855	0.627	1.028	27.0	16.0	433.05	14.0	10.0	InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53-,54+,55+,56+,57+/m0/s1	BDCUGHMNUOTFKX-YJGMJMKZSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC144650	Isodrimenediol	(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol	CHEMBL465199	10537922	238.19	-1.934	2.865	2.584	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-10-5-6-12-14(2,3)13(17)7-8-15(12,4)11(10)9-16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1	PFTWUCXOLILHIQ-PWNZVWSESA-N	OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O
NPC144658	KQMWMXVDLIDHGY-ONEGZZNKSA-N	n.a.	n.a.	5369957	136.09	-3.525	3.346	3.08	1.0	0.0	13.14	3.0	1.0	InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h3-5,7-8H,2,6H2,1H3/b4-3+	KQMWMXVDLIDHGY-ONEGZZNKSA-N	CC/C=C/Cc1ccco1
NPC144662	Isomagnaldehyde	3-hydroxy-4-(4-prop-2-enylphenoxy)benzaldehyde	CHEMBL2346745	71580865	254.09	-4.137	3.297	3.649	3.0	1.0	46.53	5.0	2.0	InChI=1S/C16H14O3/c1-2-3-12-4-7-14(8-5-12)19-16-9-6-13(11-17)10-15(16)18/h2,4-11,18H,1,3H2	NULLTEXOKIQKBN-UHFFFAOYSA-N	C=CCc1ccc(cc1)Oc1ccc(cc1O)C=O
NPC14468	Gneyulin A	4-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-[(2R,3R)-2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-4-hydroxy-2,3-dihydro-1-benzofuran-6-yl]ethenyl]benzene-1,3-diol	CHEMBL1097907	46210599	728.19	-4.289	3.829	6.074	12.0	10.0	220.76	6.0	8.0	InChI=1S/C42H32O12/c43-23-4-3-20(32(49)15-23)2-1-19-7-35(52)40-37(8-19)54-42(39(40)22-11-27(47)14-28(48)12-22)30-17-31-36(18-34(30)51)53-41(29-6-5-24(44)16-33(29)50)38(31)21-9-25(45)13-26(46)10-21/h1-18,38-39,41-52H/b2-1+/t38-,39-,41+,42+/m1/s1	ICXRYDWDNDYFEC-LUJHVKMYSA-N	Oc1cc(O)cc(c1)[C@@H]1c2c(O[C@H]1c1cc3c(cc1O)O[C@H]([C@@H]3c1cc(O)cc(c1)O)c1ccc(cc1O)O)cc(cc2O)/C=C/c1ccc(cc1O)O
NPC144680	LRFGMYZOHFCADE-NXWICYHLSA-N	n.a.	n.a.	n.a.	337.24	-5.014	4.791	5.638	2.0	2.0	36.02	2.0	4.0	InChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)13-16-14-24-20-8-6-5-7-17(16)20/h5-8,10,14-15,19,21,24-25H,9,11-13H2,1-4H3/t15-,19-,21+,23-/m1/s1	LRFGMYZOHFCADE-NXWICYHLSA-N	C[C@@H]1CC=C2[C@@H](CC[C@@H](C2(C)C)O)[C@]1(C)Cc1c[nH]c2ccccc12
NPC144682	Butylated Hydroxytoluene	2,6-ditert-butyl-4-methylphenol	CHEMBL146	31404	220.18	-5.072	4.154	4.923	1.0	1.0	20.23	2.0	1.0	InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3	NLZUEZXRPGMBCV-UHFFFAOYSA-N	Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
NPC144684	NGZDHNRVNZXAGW-BGLBAAERSA-N	n.a.	n.a.	101593086	285.19	-1.5	1.011	1.163	5.0	2.0	70.0	6.0	2.0	InChI=1S/C49H64O19/c1-21(2)31(53)30-32-43(12,33(61-39(30)57)27-16-17-59-19-27)34(62-36(54)22(3)4)35(63-37(55)23(5)6)49-44(13)28(18-29(52)58-15)42(11)20-46(44)48(65-26(10)51,40(42)60-25(9)50)41(64-38(56)24(7)8)47(32,49)67-45(14,66-46)68-49/h16-17,19,21-24,28,32-35,40-41,53H,18,20H2,1-15H3/b31-30-/t28-,32+,33-,34-,35+,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-/m0/s1	NGZDHNRVNZXAGW-BGLBAAERSA-N	CC(C)/C(=C/1\[C@@H]2[C@](C)([C@H](c3ccoc3)OC1=O)[C@H]([C@H]([C@]13[C@]4(C)[C@@H](CC(=O)OC)[C@@]5(C)C[C@@]64[C@]([C@H]5OC(=O)C)([C@H]([C@]21O[C@@](C)(O6)O3)OC(=O)C(C)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)/O
NPC144691	2-(4-Hydroxyphenyl)-1-Methylquinolin-4-One	2-(4-hydroxyphenyl)-1-methylquinolin-4-one	CHEMBL276760	11043197	251.09	-3.618	2.772	2.778	3.0	1.0	42.23	1.0	3.0	InChI=1S/C16H13NO2/c1-17-14-5-3-2-4-13(14)16(19)10-15(17)11-6-8-12(18)9-7-11/h2-10,18H,1H3	IVVGAXUISDFFMZ-UHFFFAOYSA-N	Oc1ccc(cc1)c1cc(=O)c2c(n1C)cccc2
NPC144695	AZGCZIGARDCCNC-UHFFFAOYSA-N	n.a.	n.a.	5321605	354.17	-4.69	3.401	3.532	5.0	0.0	43.92	5.0	3.0	InChI=1S/C21H24NO4/c1-22-11-10-15-13-18(24-3)20(25-4)21(26-5)19(15)17(22)12-14-6-8-16(23-2)9-7-14/h6-11,13H,12H2,1-5H3/q+1	AZGCZIGARDCCNC-UHFFFAOYSA-N	Cn1ccc2-c(c1Cc1ccc(cc1)OC)c(=[O+]C)c(c(c2)OC)OC
NPC144698	LVUPOAWDACSHHD-DGFSRKRXSA-N	n.a.	n.a.	15694585	236.18	-2.361	2.455	2.503	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H24O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7,10,13,17H,5-6,8-9H2,1-4H3/t10-,13+,15+/m1/s1	LVUPOAWDACSHHD-DGFSRKRXSA-N	C[C@@H]1CCC=C2C(=O)CC[C@@H](C(C)(C)O)[C@@]12C
NPC14470	PPXDSINXGXMGAE-KBRIMQKVSA-N	n.a.	n.a.	101289753	388.15	-4.413	2.648	2.844	7.0	1.0	83.45	5.0	4.0	InChI=1S/C17H21NO3/c1-20-14-7-11-9-18-6-5-10-3-4-13(19)16(17(10)18)12(11)8-15(14)21-2/h3,7-8,13,16-17,19H,4-6,9H2,1-2H3/t13-,16-,17-/m1/s1	PPXDSINXGXMGAE-KBRIMQKVSA-N	COc1cc2CN3CCC4=CC[C@H]([C@@H](c2cc1OC)[C@H]34)O
NPC144707	DZVXRFMREAADPP-JXUBOQSCSA-N	n.a.	n.a.	12304603	154.14	-1.902	2.568	2.395	1.0	1.0	20.23	1.0	2.0	InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1	DZVXRFMREAADPP-JXUBOQSCSA-N	CC(C)[C@]12C[C@@H]2[C@H](C)[C@H](C1)O
NPC144712	ACBLGYUNJSYJPY-DOYHNPMNSA-N	n.a.	n.a.	134134006	360.23	-4.585	2.578	3.119	4.0	1.0	63.6	3.0	3.0	InChI=1S/C22H32O4/c1-7-20(5)10-11-22(25)15(13-20)12-16(26-14(2)23)18-19(3,4)9-8-17(24)21(18,22)6/h7,13,16,18,25H,1,8-12H2,2-6H3/t16-,18+,20+,21+,22-/m1/s1	ACBLGYUNJSYJPY-DOYHNPMNSA-N	C=C[C@@]1(C)CC[C@]2(C(=C1)C[C@H]([C@H]1C(C)(C)CCC(=O)[C@]21C)OC(=O)C)O
NPC144714	RAGVUCIHXGJGEQ-YLXLXVFQSA-N	n.a.	CHEMBL441175	44408595	262.17	-0.859	1.148	0.779	4.0	0.0	40.62	0.0	4.0	InChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11-,12-,14-,15-/m0/s1	RAGVUCIHXGJGEQ-YLXLXVFQSA-N	C1C[C@H]2CN3C(=O)C=C[C@@H]([C@@H]3[C@H]3CCCN(C1)[C@@H]23)O
NPC144719	WPPVSYVQAKQNJK-VIFPVBQESA-N	n.a.	n.a.	12308602	154.14	-2.552	3.426	3.073	1.0	1.0	20.23	3.0	0.0	InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1	WPPVSYVQAKQNJK-VIFPVBQESA-N	C=CC(C)(C)[C@H](C=C(C)C)O
NPC144739	Kamebakaurin	n.a.	CHEMBL472436	13945489	350.21	-3.257	0.595	1.082	5.0	4.0	97.99	1.0	4.0	InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1	WHSUEVLJUHPROF-BIGDWJEQSA-N	OC[C@]12[C@@H](O)CCC([C@H]2C[C@H]([C@]23[C@H]1CC[C@H]([C@H]2O)C(=C)C3=O)O)(C)C
NPC144741	JTMPYXWQKWKIRR-INIZCTEOSA-N	n.a.	n.a.	n.a.	310.14	-3.118	2.124	2.152	6.0	2.0	93.06	8.0	1.0	InChI=1S/C16H22O6/c1-10(2)15(19)22-9-16(4,20)13-6-5-12(7-14(13)18)8-21-11(3)17/h5-7,10,18,20H,8-9H2,1-4H3/t16-/m0/s1	JTMPYXWQKWKIRR-INIZCTEOSA-N	CC(C)C(=O)OC[C@@](C)(c1ccc(cc1O)COC(=O)C)O
NPC144764	NLVBYGTTYRFJKH-KYKGZLSFSA-N	n.a.	n.a.	5748448	838.29	-3.722	0.254	0.716	20.0	11.0	317.35	12.0	6.0	InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26-,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1	NLVBYGTTYRFJKH-KYKGZLSFSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC144773	HFTHVMPRQHDBBN-UHFFFAOYSA-N	n.a.	n.a.	595131	190.17	-4.678	4.849	4.893	0.0	0.0	0.0	4.0	0.0	InChI=1S/C14H22/c1-5-9-11-14(8-4)12-13(7-3)10-6-2/h5-8,10H2,1-4H3	HFTHVMPRQHDBBN-UHFFFAOYSA-N	CCC#CC(=C=C(CC)CCC)CC
NPC144779	Triptersinin C	n.a.	CHEMBL2335692	71524356	637.25	-4.231	2.074	2.708	12.0	2.0	167.78	12.0	5.0	InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13+/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s1	NNKJYMDNJZVRFF-WBACSVBBSA-N	CC(=O)OC[C@]12[C@H](CC[C@@](C)([C@]32[C@@H]([C@@H]([C@H]([C@H]1OC(=O)c1cccnc1)OC(=O)C)C(C)(C)O3)O)O)OC(=O)/C=C/c1ccccc1
NPC144780	(6R,7R)-7-(4-Carboxybutanoylamino)-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid	(6R,7R)-7-(4-carboxybutanoylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	CHEMBL1426785	6351451	328.07	-1.329	-0.589	-0.29	8.0	3.0	124.01	7.0	2.0	InChI=1S/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12-/m1/s1	KFAZOAVBYQAACA-BXKDBHETSA-N	OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCCC(=O)O
NPC144801	(2R,3S,4S,4Ar,10Bs)-3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One;Hydrate	(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;hydrate	CHEMBL3181911	201412	328.08	-1.505	-0.167	-0.286	9.0	5.0	145.91	2.0	3.0	InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2/t6-,8-,10+,12+,13-;/m1./s1	QCWSXSAFDSGKAT-YOKSUNLASA-N	COc1c(cc2c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC2=O)O.O
NPC144802	KKSONBBSOWYZHQ-LHKKYEEISA-N	n.a.	n.a.	11842854	385.19	-5.189	3.655	4.187	6.0	0.0	66.76	2.0	5.0	InChI=1S/C22H27NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h7-8,11-12,14,17-19H,4-6,9-10H2,1-3H3/t12-,14-,17+,18-,19+,22+/m0/s1	KKSONBBSOWYZHQ-LHKKYEEISA-N	CC[C@H]1[C@@H]2c3ccc([C@@H]4C[C@H](C)C(=O)O4)n3CCC[C@H]2O[C@]21C=C(C)C(=O)O2
NPC144813	SFEUTIOWNUGQMZ-TUQPLIPISA-N	n.a.	n.a.	10742933	468.4	-6.912	5.764	7.176	2.0	0.0	26.3	2.0	5.0	InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23?,24-,25+,26-,27-,29+,30-,31+,32+/m0/s1	SFEUTIOWNUGQMZ-TUQPLIPISA-N	C=C1CC[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)[C@@H]2[C@H]1C
NPC144843	XSUYKFNENYNSMG-UHFFFAOYSA-N	n.a.	CHEMBL250049	10445925	272.1	-4.048	3.136	4.034	4.0	2.0	62.83	1.0	3.0	InChI=1S/C16H16O4/c1-7(2)9-6-11(19-4)13-12-10(9)5-8(3)14(17)15(12)20-16(13)18/h5-7,17H,1-4H3	XSUYKFNENYNSMG-UHFFFAOYSA-N	COc1cc(C(C)C)c2c3c1C(=O)Oc3c(c(c2)C)O
NPC144846	HXAFEJLAMMEJCI-UHFFFAOYSA-N	n.a.	n.a.	14309393	270.05	-3.796	2.562	3.275	5.0	1.0	76.74	2.0	3.0	InChI=1S/C15H10O5/c1-19-15(18)8-4-2-6-10-12(8)14(17)13-9(16)5-3-7-11(13)20-10/h2-7,16H,1H3	HXAFEJLAMMEJCI-UHFFFAOYSA-N	COC(=O)c1cccc2c1c(=O)c1c(cccc1o2)O
NPC144849	ZIOSZYWKPRFNOY-HWKANZROSA-N	n.a.	n.a.	101409012	148.09	-2.591	3.055	2.762	1.0	0.0	13.14	3.0	1.0	InChI=1S/C10H12O/c1-9(2)4-3-5-10-6-7-11-8-10/h3,5-8H,1,4H2,2H3/b5-3+	ZIOSZYWKPRFNOY-HWKANZROSA-N	C=C(C)C/C=C/c1ccoc1
NPC144854	CUGAWYNVYRXBFW-ANTZAFMPSA-N	n.a.	CHEMBL1081417	46878901	350.17	-3.863	0.752	0.89	6.0	2.0	100.9	0.0	4.0	InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,11-16,21-23H,6H2,1-4H3/t8-,9+,11-,12-,13+,14-,15-,16-,18+,19+/m1/s1	CUGAWYNVYRXBFW-ANTZAFMPSA-N	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H](O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C)O
NPC144855	PPTKUTYPOKHBTL-UHFFFAOYSA-N	n.a.	n.a.	92991	112.09	-0.913	0.344	1.23	1.0	0.0	17.07	1.0	1.0	InChI=1S/C7H12O/c1-2-6-4-3-5-7(6)8/h6H,2-5H2,1H3	PPTKUTYPOKHBTL-UHFFFAOYSA-N	CCC1CCCC1=O
NPC144863	Cryptopleurine	(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine	CHEMBL198075	92765	377.2	-6.297	3.843	5.346	4.0	0.0	30.93	3.0	5.0	InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/t15-/m1/s1	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	COc1ccc2c(c1)c1cc(c(cc1c1C[C@H]3CCCC[NH+]3Cc21)OC)OC
NPC144876	FUJYXGPHSQJMJL-HJYVJTDLSA-N	n.a.	n.a.	10319743	416.26	-4.184	2.077	3.7	5.0	0.0	77.51	10.0	1.0	InChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22+,25+/m1/s1	FUJYXGPHSQJMJL-HJYVJTDLSA-N	CC(=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H](CC(=O)C)[C@@H]1/C=C/OC(=O)C=C(C)C)C
NPC144877	JLHXNXNTISQVTR-WGDVDAMASA-N	n.a.	n.a.	n.a.	524.3	-4.561	2.494	3.314	9.0	1.0	125.43	16.0	2.0	InChI=1S/C28H44O9/c1-18-23(31)15-28(5)22(17-37-26(33)14-25(32)34-6)8-7-9-24(28)27(18,4)12-10-21(16-36-20(3)30)11-13-35-19(2)29/h8,18,21,23-24,31H,7,9-17H2,1-6H3/t18-,21-,23-,24-,27+,28+/m1/s1	JLHXNXNTISQVTR-WGDVDAMASA-N	C[C@@H]1[C@@H](C[C@@]2(C)C(=CCC[C@@H]2[C@@]1(C)CC[C@H](CCOC(=O)C)COC(=O)C)COC(=O)CC(=O)OC)O
NPC144878	LLPYDSMSNNUQCD-LRCYEHMZSA-N	n.a.	n.a.	n.a.	266.15	-2.268	1.672	1.486	4.0	2.0	66.76	0.0	2.0	InChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-14,16-17H,1,4-5,7H2,2-3H3/b9-6+/t10-,11-,12+,13-,14+/m0/s1	LLPYDSMSNNUQCD-LRCYEHMZSA-N	C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)/[C@H](C[C@H]1O)O
NPC144880	DCKVNWZUADLDEH-YFKPBYRVSA-N	n.a.	n.a.	6950755	116.08	-0.863	1.194	1.602	2.0	0.0	26.3	3.0	0.0	InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3/t5-/m0/s1	DCKVNWZUADLDEH-YFKPBYRVSA-N	CC[C@H](C)OC(=O)C
NPC144882	XZXBGGYJQALVAW-BDMBVICOSA-N	n.a.	n.a.	11020972	238.19	-1.708	2.756	2.74	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13?,15+/m1/s1	XZXBGGYJQALVAW-BDMBVICOSA-N	C=C1C[C@H](C[C@]2(C)CC[C@H](CC12)C(C)(C)O)O
NPC144891	4-Propan-2-Ylcyclohexan-1-Ol	4-propan-2-ylcyclohexan-1-ol	CHEMBL3187028	20739	142.14	-2.168	2.534	2.45	1.0	1.0	20.23	1.0	1.0	InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3	DKKRDMLKVSKFMJ-UHFFFAOYSA-N	CC(C1CCC(CC1)O)C
NPC14490	IKASMYQBXBUEQS-XDNXTJLJSA-N	n.a.	n.a.	n.a.	656.2	-1.635	-0.499	-0.775	17.0	11.0	285.75	12.0	4.0	InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29-/m0/s1	IKASMYQBXBUEQS-XDNXTJLJSA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC[C@@H](c1ccc(c(c1)O)O)O)O)O
NPC144908	FASYBMUJVAMAFB-UHFFFAOYSA-N	n.a.	n.a.	300518	296.34	-7.476	5.626	9.999	0.0	0.0	0.0	17.0	0.0	InChI=1S/C21H44/c1-4-7-10-13-16-19-21(18-15-12-9-6-3)20-17-14-11-8-5-2/h21H,4-20H2,1-3H3	FASYBMUJVAMAFB-UHFFFAOYSA-N	CCCCCCCC(CCCCCC)CCCCCCC
NPC144909	MZUPEDPADUBWHX-QSYMJUOESA-N	n.a.	n.a.	100966505	247.19	-3.11	3.233	3.251	2.0	0.0	20.31	0.0	4.0	InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1	MZUPEDPADUBWHX-QSYMJUOESA-N	C[C@H](C[C@H](/C=C(\C)/C(=O)O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O
NPC144916	HOMYIYLRRDTKAA-QZNXAUJSSA-N	n.a.	n.a.	15599558	713.54	-2.445	4.523	6.589	10.0	7.0	168.94	33.0	1.0	InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1	HOMYIYLRRDTKAA-QZNXAUJSSA-N	CCCCCCCCC/C=C\CC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)N=C([C@@H](CCCCCCCCCCCCCC)O)O)O
NPC144918	JWMHJIFDEKQJQY-FXTSSOPFSA-N	n.a.	n.a.	44444903	404.18	-3.143	1.657	1.713	7.0	1.0	99.13	5.0	2.0	InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10+/t16-,17+,18-,19?,20-/m0/s1	JWMHJIFDEKQJQY-FXTSSOPFSA-N	C/C=C(/C)\C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)/[C@H](C/C=C(\C)/C1O)OC(=O)C
NPC144922	JWGLJRXUTIFBHW-FDLNDNQBSA-N	n.a.	n.a.	6325931	1048.51	-3.001	0.334	-0.099	23.0	14.0	366.29	14.0	9.0	InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)68-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(53)13-31(49(22,5)25(24)9-10-48(26,32)4)70-47-43(34(56)27(54)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)69-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+/m0/s1	JWGLJRXUTIFBHW-FDLNDNQBSA-N	C=C(CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC144939	Allyl Isothiocyanate	3-isothiocyanatoprop-1-ene	CHEMBL233248	5971	99.01	-1.522	0.907	2.253	1.0	0.0	12.36	2.0	0.0	InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2	ZOJBYZNEUISWFT-UHFFFAOYSA-N	C=CCN=C=S
NPC144946	SITMZXZIMOADTH-RBUKOAKNSA-N	n.a.	n.a.	14442607	296.19	-2.569	3.368	2.996	3.0	1.0	32.34	1.0	4.0	InChI=1S/C19H24N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,18H,2,5,8,10-13H2,1H3,(H,20,22)/t18-,19+/m0/s1	SITMZXZIMOADTH-RBUKOAKNSA-N	CC[C@@]12CCCN3CC=C(c4ccccc4N=C(CC1)O)[C@@H]23
NPC144956	Methylprednisolone	(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one	CHEMBL650	6741	374.21	-3.789	2.103	2.255	5.0	3.0	94.83	2.0	4.0	InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1	VHRSUDSXCMQTMA-PJHHCJLFSA-N	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
NPC144961	WHCFTASMFFLYLQ-VNXMGFANSA-N	n.a.	n.a.	101412320	348.27	-4.336	3.928	4.125	3.0	1.0	46.53	7.0	2.0	InChI=1S/C22H36O3/c1-7-21(5,24)14-11-18-16(2)9-10-19-20(4,15-25-17(3)23)12-8-13-22(18,19)6/h7,18-19,24H,1-2,8-15H2,3-6H3/t18-,19-,20+,21+,22+/m0/s1	WHCFTASMFFLYLQ-VNXMGFANSA-N	C=C[C@](C)(CC[C@H]1C(=C)CC[C@H]2[C@](C)(CCC[C@]12C)COC(=O)C)O
NPC14499	Orbiculin E	n.a.	CHEMBL500858	10745604	568.23	-4.659	3.052	4.435	10.0	0.0	127.57	10.0	5.0	InChI=1S/C31H36O10/c1-17-15-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-11-8-7-9-12-20)16-21-25(31(17,30)41-29(21,4)5)40-28(35)22-13-10-14-36-22/h7-14,17,21,23-26H,15-16H2,1-6H3/t17-,21-,23+,24+,25-,26+,30-,31-/m1/s1	CEKCSANPFZSVKO-ICWAWGCGSA-N	CC(=O)O[C@H]1[C@@H](OC(=O)C)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C
NPC144995	(2R,3R,5R)-2,3-Epoxy-6,9-Humuladien-5-Ol-8-One	(1R,4E,7E,9R,11S)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one	CHEMBL513372	11357143	250.16	-3.73	2.837	2.995	3.0	0.0	46.67	0.0	2.0	InChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5+,10-7+/t11-,13+,15-/m0/s1	RTKZIRJGSBHFAV-BKHUMSDISA-N	C/C/1=C\[C@@H](C[C@@]2(C)[C@@H](CC(C)(C)/C=C/C1=O)O2)O
NPC144997	HFJICIWUJLLENY-RQLGERNOSA-N	n.a.	n.a.	102067219	548.39	-6.008	6.192	7.1	4.0	1.0	63.6	9.0	5.0	InChI=1S/C36H52O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22-24,26,28-30,32-33,38H,7,13-19,21H2,1-6H3/t23-,24-,26+,28-,29+,30-,32-,33-,35+,36-/m1/s1	HFJICIWUJLLENY-RQLGERNOSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)O)OC(=O)c1ccccc1)C(C)C
NPC145005	BMCMOTVWVYIGFM-BIIVOSGPSA-N	n.a.	n.a.	11084146	158.09	-0.561	0.139	-0.112	3.0	2.0	49.69	0.0	2.0	InChI=1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2/t6-,7-,8+/m0/s1	BMCMOTVWVYIGFM-BIIVOSGPSA-N	C1C[C@]2(CCO[C@H]2C[C@H]1O)O
NPC145009	NDRNJZCDLHNMRR-NXEOTYAVSA-N	n.a.	n.a.	101857079	568.18	-1.831	-0.301	-0.344	14.0	8.0	225.06	10.0	4.0	InChI=1S/C26H32O14/c27-9-15-18(29)20(31)22(33)25(39-15)37-13-7-4-8-14(17(13)24(35)36-11-12-5-2-1-3-6-12)38-26-23(34)21(32)19(30)16(10-28)40-26/h1-8,15-16,18-23,25-34H,9-11H2/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1	NDRNJZCDLHNMRR-NXEOTYAVSA-N	c1ccc(cc1)COC(=O)c1c(cccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC145013	QNOSFYBUFNXOFH-INIZCTEOSA-O	n.a.	n.a.	49831397	340.15	-2.856	3.283	2.839	5.0	2.0	54.73	3.0	4.0	InChI=1S/C20H21NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-11,16H,6-8H2,1-3H3/p+1/t16-/m0/s1	QNOSFYBUFNXOFH-INIZCTEOSA-O	COc1cc2CCN3C=C4C(=CC=C(C4=[O+]C)O)C[C@H]3c2cc1OC
NPC145015	XVGPORFVRYBSFJ-FASUEVNJSA-N	n.a.	n.a.	15887714	338.12	-3.804	3.602	4.901	5.0	1.0	68.9	1.0	4.0	InChI=1S/C30H50O4/c1-24(2)21-12-16-28(7)22(26(21,5)14-13-23(24)31)10-9-19-20(11-15-27(19,28)6)29(8)17-18-30(33,34-29)25(3,4)32/h19-22,32-33H,9-18H2,1-8H3/t19-,20+,21+,22-,26+,27-,28-,29+,30?/m1/s1	XVGPORFVRYBSFJ-FASUEVNJSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H](CC[C@@]34C)[C@]3(C)CCC(C(C)(C)O)(O)O3)[C@@]2(C)CCC1=O
NPC145019	JGIXBILANPPASC-KSYCFECVSA-N	n.a.	n.a.	15378991	305.13	-2.605	0.387	0.534	6.0	3.0	82.39	0.0	5.0	InChI=1S/C16H19NO5/c18-11-1-2-16(20)15(14(11)19)3-4-17(16)7-9-5-12-13(6-10(9)15)22-8-21-12/h5-6,11,14,18-20H,1-4,7-8H2/t11-,14-,15+,16-/m0/s1	JGIXBILANPPASC-KSYCFECVSA-N	C1C[C@@]2([C@@]3(CCN2Cc2cc4c(cc32)OCO4)[C@H]([C@H]1O)O)O
NPC145022	VVGOCOMZRGWHPI-ARJAWSKDSA-N	n.a.	n.a.	5362814	678.27	-4.269	2.938	4.48	12.0	1.0	156.42	10.0	7.0	InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-	VVGOCOMZRGWHPI-ARJAWSKDSA-N	CC/C=C\CCC=O
NPC145023	(3S)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane	[(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate	CHEMBL1270153	49831950	358.18	-3.231	3.562	3.752	5.0	3.0	86.99	10.0	2.0	InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1	FNZIZWQXFYAOOE-IBGZPJMESA-N	CC(=O)O[C@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O
NPC14503	JXRBUKCEZLRNOI-VMPITWQZSA-N	n.a.	n.a.	n.a.	842.28	-1.487	0.598	-1.026	21.0	11.0	330.51	17.0	5.0	InChI=1S/C38H50O21/c1-16-28(46)31(49)30(48)25(55-16)14-53-35-34(59-27(45)8-5-18-3-6-20(41)22(43)11-18)26(15-54-37-33(51)32(50)29(47)24(13-39)57-37)58-38(36(35)56-17(2)40)52-10-9-19-4-7-21(42)23(44)12-19/h3-8,11-12,16,24-26,28-39,41-44,46-51H,9-10,13-15H2,1-2H3/b8-5+	JXRBUKCEZLRNOI-VMPITWQZSA-N	CC1C(C(C(C(COC2C(C(COC3C(C(C(C(CO)O3)O)O)O)OC(C2OC(=O)C)OCCc2ccc(c(c2)O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)O
NPC145032	Dodeca-2E,4E,8Z,10Z-Tetraenoic Acid Isobutylamide	(2E,4E,8Z,10Z)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide	CHEMBL463546	11413953	247.19	-2.876	3.073	3.107	2.0	1.0	29.1	9.0	0.0	InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4-,7-6-,11-10+,13-12+	VLGRWXYRKYWRPX-VSRLVKTQSA-N	C/C=C\C=C/CC/C=C/C=C/C(=NCC(C)C)O
NPC145038	2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL33027	5378597	464.1	-3.871	0.544	-0.17	12.0	8.0	210.51	4.0	4.0	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2	OVSQVDMCBVZWGM-UHFFFAOYSA-N	OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C(C1O)O)O
NPC145040	YWPUDSYPVZVGNW-XHPNYCGVSA-N	n.a.	n.a.	n.a.	592.27	-3.055	3.399	6.452	9.0	2.0	128.59	6.0	7.0	InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/p-1/b17-11-/t20-,21-,23+,28-,33-,34-/m1/s1	YWPUDSYPVZVGNW-XHPNYCGVSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)[C@H]3[C@@H]([C@H]4C[C@@H]5C(C)(C)O[C@](C/C=C(/C)\C(=O)O)(C4=O)[C@]35Oc12)OC)[O-])C
NPC145045	5-Heptyloxolan-2-One	5-heptyloxolan-2-one	CHEMBL195827	7714	184.15	-3.575	2.987	3.644	2.0	0.0	26.3	6.0	1.0	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3	PHXATPHONSXBIL-UHFFFAOYSA-N	CCCCCCCC1CCC(=O)O1
NPC145047	Neodysidenin	(2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide	CHEMBL392270	15482063	542.96	-4.534	3.304	4.407	5.0	1.0	62.3	12.0	1.0	InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1	MBVQTLXBQHZLRO-YFKTTZPYSA-N	OC(=N[C@H](C(=O)N([C@@H](c1nccs1)C)C)C[C@@H](C(Cl)(Cl)Cl)C)C[C@@H](C(Cl)(Cl)Cl)C
NPC145052	3,4-Dimethoxydalbergione	2,3-dimethoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione	CHEMBL1591258	115019	284.1	-4.256	2.037	2.467	4.0	0.0	52.6	4.0	2.0	InChI=1S/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3/t12-/m1/s1	LJEJBLOFFDLRIH-GFCCVEGCSA-N	C=C[C@H](c1ccccc1)C1=CC(=O)C(=C(C1=O)OC)OC
NPC145053	1-(4-Methylphenyl)Ethanone	1-(4-methylphenyl)ethanone	CHEMBL271871	8500	134.07	-2.145	2.105	2.15	1.0	0.0	17.07	1.0	1.0	InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3	GNKZMNRKLCTJAY-UHFFFAOYSA-N	Cc1ccc(cc1)C(=O)C
NPC145054	LWLOALZBDOVWAE-VQTJNVASSA-N	n.a.	n.a.	n.a.	374.14	-3.08	1.546	1.466	7.0	3.0	105.45	9.0	2.0	InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/t19-,20+/m0/s1	LWLOALZBDOVWAE-VQTJNVASSA-N	COc1cc(ccc1O)[C@H]([C@H](CO)Oc1ccc(C=CC=O)cc1OC)O
NPC145059	DBDJCJKVEBFXHG-DIWXZTFISA-N	n.a.	n.a.	12312898	340.26	-4.982	4.822	5.354	4.0	1.0	55.76	11.0	1.0	InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5+,6?,7-/m0/s1	DBDJCJKVEBFXHG-DIWXZTFISA-N	C[C@H]1[C@@H]([C@@H](CC(O)O1)OC)O
NPC145067	10-Hydroxy-2,4A,6A,6B,9,9,12A-Heptamethyl-13-Oxo-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2-Carboxylic Acid	10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid	CHEMBL1863561	3230	470.34	-4.509	4.605	4.849	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)	MPDGHEJMBKOTSU-UHFFFAOYSA-N	CC1(C)C2CCC3(C)C(C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)C2(C)CCC1O
NPC14508	JFKBBEXHGRBITG-KGGBIUIESA-N	n.a.	n.a.	71583464	218.13	-2.795	1.071	2.038	2.0	0.0	34.14	0.0	3.0	InChI=1S/C14H18O2/c1-7-5-8(15)6-9-11(16)10-12(13(10,2)3)14(7,9)4/h6-7,10,12H,5H2,1-4H3/t7-,10-,12+,14+/m1/s1	JFKBBEXHGRBITG-KGGBIUIESA-N	C[C@@H]1CC(=O)C=C2C(=O)[C@@H]3[C@@H](C3(C)C)[C@@]12C
NPC145100	XFSBVAOIAHNAPC-RDWNBWGZSA-N	n.a.	n.a.	71313016	645.31	-3.697	1.61	1.577	12.0	3.0	153.45	11.0	7.0	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29-,31+,32-,33?,34+/m1/s1	XFSBVAOIAHNAPC-RDWNBWGZSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H](C34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@]([C@@H]([C@@H]([C@H]23)OC)[C@H]14)([C@H]([C@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O
NPC145110	LGJWBTKCQLVCIA-SFHLNBCPSA-N	n.a.	n.a.	n.a.	368.13	-5.469	3.49	4.223	6.0	0.0	59.29	3.0	5.0	InChI=1S/C21H20O6/c1-22-16-8-13-15(9-17(16)23-2)26-10-18-19(13)21(24-3)12-4-5-14-11(6-7-25-14)20(12)27-18/h4-9,18-19,21H,10H2,1-3H3/t18-,19-,21-/m1/s1	LGJWBTKCQLVCIA-SFHLNBCPSA-N	COc1cc2c(cc1OC)OC[C@@H]1[C@@H]2[C@@H](c2ccc3c(cco3)c2O1)OC
NPC145112	(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-Dihydroxypropoxy]-3,4,5-Trihydroxyoxan-2-Yl]Methoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol	(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL472021	44575502	416.15	-0.716	-3.339	-2.634	13.0	9.0	218.99	8.0	2.0	InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6-,7-,8+,9+,10+,11+,12-,13-,14-,15+/m1/s1	CPJPQXHWHOMKBP-HQDWSMQCSA-N	C([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O
NPC145127	YSOYXQCUOHSLOS-DMKZBJSGSA-N	n.a.	n.a.	n.a.	662.18	-4.585	1.608	1.582	16.0	6.0	241.11	10.0	5.0	InChI=1S/C31H34O16/c1-12-24(37)28(43-13(2)32)29(44-14(3)33)31(42-12)41-11-22-25(38)26(39)27(40)30(47-22)45-17-8-18(35)23-19(36)10-20(46-21(23)9-17)15-4-6-16(34)7-5-15/h4-10,12,22,24-31,34-35,37-40H,11H2,1-3H3/t12-,22-,24-,25+,26-,27-,28-,29+,30+,31+/m0/s1	YSOYXQCUOHSLOS-DMKZBJSGSA-N	C[C@H]1[C@@H]([C@@H]([C@H]([C@H](OC[C@H]2[C@H]([C@@H]([C@@H]([C@H](Oc3cc(c4c(=O)cc(c5ccc(cc5)O)oc4c3)O)O2)O)O)O)O1)OC(=O)C)OC(=O)C)O
NPC145134	3,5-Dimethoxybenzoic Acid	3,5-dimethoxybenzoic acid	CHEMBL488610	14332	182.06	-2.301	2.995	2.244	4.0	1.0	55.76	3.0	1.0	InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)	IWPZKOJSYQZABD-UHFFFAOYSA-N	COc1cc(OC)cc(c1)C(=O)O
NPC145139	JXEGMONJOSAULB-PHGZOOGPSA-N	n.a.	n.a.	11875880	366.17	-3.701	2.013	1.579	7.0	1.0	99.13	4.0	3.0	InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14-,15-,16-,17+,19-/m1/s1	JXEGMONJOSAULB-PHGZOOGPSA-N	C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@]2(C)[C@@H](C[C@@H]([C@@H]12)OC(=O)C)O)OC(=O)C
NPC145143	20(S),24(S)-Dihydroxydammara-26-En-3-One	(5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one	CHEMBL224814	21607677	458.38	-4.89	4.862	5.015	3.0	2.0	57.53	5.0	4.0	InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24-,27+,28-,29-,30+/m1/s1	WLFYAHQFDJKVSZ-QCIZWGLLSA-N	CC(=C)[C@H](CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)O
NPC145144	YCVHVPIQJHDUCW-ZXJYCPGTSA-N	n.a.	n.a.	n.a.	428.29	-4.692	4.17	6.129	4.0	1.0	55.76	14.0	2.0	InChI=1S/C22H28O7/c1-25-19-10-13(5-7-17(19)23)9-15-16(12-29-22(15)28-4)21(27-3)14-6-8-18(24)20(11-14)26-2/h5-8,10-11,15-16,21-24H,9,12H2,1-4H3/t15-,16+,21-,22+/m1/s1	YCVHVPIQJHDUCW-ZXJYCPGTSA-N	COc1cc(ccc1O)C[C@@H]1[C@H](CO[C@@H]1OC)[C@@H](c1ccc(c(c1)OC)O)OC
NPC145145	TUMHIXYHDHGIOY-MGWJCWDMSA-N	n.a.	n.a.	46223215	490.13	-4.07	2.6	2.911	9.0	8.0	178.91	3.0	5.0	InChI=1S/C27H22O9/c28-15-3-12(4-16(29)9-15)1-2-13-5-19(14-7-22(32)25(34)23(33)8-14)27(36)20(6-13)18-10-17(30)11-21(31)24(18)26(27)35/h1-5,7-11,19-20,28-34,36H,6H2/b2-1+/t19-,20+,27+/m1/s1	TUMHIXYHDHGIOY-MGWJCWDMSA-N	C(=C\C1=C[C@H](c2cc(c(c(c2)O)O)O)[C@@]2([C@@H](C1)c1cc(cc(c1C2=O)O)O)O)/c1cc(cc(c1)O)O
NPC14515	HIFZHAYMNQEZKV-YFMQWVBVSA-N	n.a.	n.a.	100967916	648.4	-4.372	5.071	6.699	7.0	3.0	113.29	7.0	6.0	InChI=1S/C40H56O7/c1-35(2)18-19-39(34(44)45)20-21-40(24-47-33(43)13-9-25-8-11-28(41)29(22-25)46-7)26(27(39)23-35)10-12-31-37(5)16-15-32(42)36(3,4)30(37)14-17-38(31,40)6/h8-11,13,22,27,30-32,41-42H,12,14-21,23-24H2,1-7H3,(H,44,45)/b13-9-/t27-,30-,31+,32-,37-,38+,39-,40-/m0/s1	HIFZHAYMNQEZKV-YFMQWVBVSA-N	CC1(C)CC[C@@]2(CC[C@]3(COC(=O)/C=C\c4ccc(c(c4)OC)O)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O
NPC145151	NJPVIGLWQLAGIV-UHFFFAOYSA-N	n.a.	n.a.	85926875	250.14	-6.26	3.972	5.572	1.0	1.0	20.23	1.0	3.0	InChI=1S/C18H18O/c1-4-13-10-14-5-6-15-12(3)18(19)8-7-16(15)17(14)9-11(13)2/h4,7-10,19H,1,5-6H2,2-3H3	NJPVIGLWQLAGIV-UHFFFAOYSA-N	C=Cc1cc2CCc3c(C)c(ccc3-c2cc1C)O
NPC145154	QDSIDCUOMBBSAD-HTXNQAPBSA-N	n.a.	n.a.	21668972	446.34	-6.849	4.901	8.179	4.0	0.0	44.76	21.0	1.0	InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(29)32-23-18-17-19-25-21-22-26(30-2)27(24-25)31-3/h17,19,21-22,24H,4-16,18,20,23H2,1-3H3/b19-17+	QDSIDCUOMBBSAD-HTXNQAPBSA-N	CCCCCCCCCCCCCCCC(=O)OCC/C=C/c1ccc(c(c1)OC)OC
NPC145157	XHXUANMFYXWVNG-WCQGTBRESA-N	n.a.	n.a.	62335	198.16	-3.265	4.024	3.812	2.0	0.0	26.3	3.0	1.0	InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1	XHXUANMFYXWVNG-WCQGTBRESA-N	CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C
NPC145182	MVWXLRYZCZSBKW-RXYGMQKRSA-N	n.a.	CHEMBL2375787	73350378	516.27	-4.242	2.104	3.495	8.0	3.0	130.36	7.0	4.0	InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+/t17-,19+,20-,21-,23-,27-,28-,29-/m1/s1	MVWXLRYZCZSBKW-RXYGMQKRSA-N	OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C
NPC145184	SZBIRQGCLHIEMW-UHFFFAOYSA-N	n.a.	n.a.	5320207	293.2	-3.285	3.662	3.495	4.0	2.0	58.56	10.0	1.0	InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-16(21-3)15(19)11-14/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)	SZBIRQGCLHIEMW-UHFFFAOYSA-N	CC(C)CCCCCC(=NCc1ccc(c(c1)O)OC)O
NPC145185	CDNUINONZTWWCE-ODWUICSLSA-N	n.a.	n.a.	10710679	286.1	-2.418	1.039	0.987	6.0	3.0	95.7	3.0	3.0	InChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8+/t12-,16+,18-,19+/m0/s1	CDNUINONZTWWCE-ODWUICSLSA-N	CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@](C)([C@H]([C@@H]2CO1)O)O
NPC14519	AZAZKLKDEOMJBJ-OLOAVZRQSA-N	n.a.	n.a.	165280	359.25	-3.795	1.632	1.487	4.0	3.0	63.93	1.0	6.0	InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13?,14+,15-,16-,17+,18?,19-,20+,21?,22?/m1/s1	AZAZKLKDEOMJBJ-OLOAVZRQSA-N	CCN1C[C@]2(C)CC[C@@H](C34[C@@H]2CC(C14)C12C[C@H](C(=C)[C@H]2O)[C@H](C[C@@H]31)O)O
NPC145192	FYNCELMSVIDJLX-NJCARJOISA-N	n.a.	n.a.	n.a.	481.3	-3.925	2.274	1.917	8.0	2.0	89.85	7.0	6.0	InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1	FYNCELMSVIDJLX-NJCARJOISA-N	CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)([C@@]([C@H]([C@H]23)OC)([C@@H]14)O)O)OC)OC)COC
NPC145193	WRHGORWNJGOVQY-YMAMQOFZSA-N	n.a.	n.a.	91747945	204.19	-5.533	4.616	4.991	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13?,14?,15-/m1/s1	WRHGORWNJGOVQY-YMAMQOFZSA-N	CC(C)C1CCC(=C)C2CCC(=C[C@H]12)C
NPC145195	SVFYCYBARKSVJH-AKNGMDTASA-N	n.a.	n.a.	n.a.	364.26	-3.939	3.548	4.087	4.0	2.0	66.76	3.0	2.0	InChI=1S/C22H36O4/c1-15-8-7-11-22(6,25)14-18(24)19-17(20(3,4)26-16(2)23)10-13-21(19,5)12-9-15/h7,9,11-12,15,17-19,24-25H,8,10,13-14H2,1-6H3/b11-7+,12-9+/t15-,17+,18-,19+,21-,22+/m0/s1	SVFYCYBARKSVJH-AKNGMDTASA-N	C[C@H]1C/C=C/[C@](C)(C[C@@H]([C@H]2[C@@H](CC[C@]2(C)/C=C/1)C(C)(C)OC(=O)C)O)O
NPC145200	OOUTWVMJGMVRQF-ROKXECAJSA-N	n.a.	n.a.	10303691	580.39	-4.911	4.401	5.267	3.0	0.0	51.21	10.0	2.0	InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+	OOUTWVMJGMVRQF-ROKXECAJSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(CC1(C)C)O)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
NPC145205	USXGDFAHMRCBBX-AGZUIYMTSA-N	n.a.	n.a.	11232455	320.24	-3.852	3.796	4.93	3.0	2.0	57.53	11.0	0.0	InChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/p-1/b17-9+,18-14+,19-13-	USXGDFAHMRCBBX-AGZUIYMTSA-N	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C(=O)[O-])C
NPC145206	CELTXMYQSVBGOH-LYYFPSJCSA-N	n.a.	n.a.	10825512	264.14	-1.847	0.838	1.17	4.0	0.0	60.44	1.0	3.0	InChI=1S/C15H20O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,7-8,10,12-14,16H,3-4,6H2,1-2H3/t7-,8-,10-,12+,13-,14-/m0/s1	CELTXMYQSVBGOH-LYYFPSJCSA-N	C[C@H]1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=CC(=O)[C@@H]12)CO
NPC145215	XKJTWCSAAJKJKE-SXCREAKNSA-N	n.a.	n.a.	6326006	366.2	-3.589	0.682	1.334	6.0	5.0	110.38	0.0	6.0	InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-15-35(64)77-23-56(50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)88-55-49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47(34(22-61)81-55)82-36(65)16-10-24-7-12-27(62)13-8-24)84-54-45(74)42(71)46(33(21-60)80-54)83-52-43(72)40(69)37(66)30(18-57)78-52/h2-17,30-34,37-50,52-55,57-63,66-74H,18-23H2,1H3/b15-11+,16-10+/t30-,31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50+,52+,53+,54-,55-,56+/m1/s1	XKJTWCSAAJKJKE-SXCREAKNSA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@@]1([C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1ccccc1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC145216	XHXUANMFYXWVNG-MVWJERBFSA-N	n.a.	n.a.	6432249	198.16	-3.334	4.123	3.752	2.0	0.0	26.3	3.0	1.0	InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m0/s1	XHXUANMFYXWVNG-MVWJERBFSA-N	CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C
NPC145217	2-Aminopropan-1-Ol	2-aminopropan-1-ol	CHEMBL116663	5126	75.07	1.029	-1.496	-1.042	2.0	3.0	46.25	1.0	0.0	InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3	BKMMTJMQCTUHRP-UHFFFAOYSA-N	CC(CO)N
NPC145218	WLXNUKVLYVVJHA-RPGREDSLSA-N	n.a.	n.a.	n.a.	641.3	-4.481	3.303	4.564	9.0	0.0	125.93	10.0	5.0	InChI=1S/C38H43NO8/c1-21-16-29-30(37(29,6)7)18-32(46-36(44)27-14-11-15-39-20-27)23(3)34(45-24(4)40)33-28(17-31(42)26-12-9-8-10-13-26)22(2)19-38(33,35(21)43)47-25(5)41/h8-16,20,22,28-30,32-34H,3,17-19H2,1-2,4-7H3/b21-16+/t22-,28-,29-,30-,32+,33+,34-,38+/m0/s1	WLXNUKVLYVVJHA-RPGREDSLSA-N	C/C/1=C\[C@H]2[C@H](C[C@H](C(=C)[C@@H]([C@H]3[C@@H](CC(=O)c4ccccc4)[C@@H](C)C[C@@]3(C1=O)OC(=O)C)OC(=O)C)OC(=O)c1cccnc1)C2(C)C
NPC14522	VCSUEBHOPYPRPB-NINURKHCSA-N	n.a.	n.a.	n.a.	424.37	-6.402	5.416	6.758	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h12,20-21,23-25,31H,1,9-11,13-18H2,2-8H3/t20-,21+,23+,24-,25+,27+,28-,29+,30+/m0/s1	VCSUEBHOPYPRPB-NINURKHCSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)C5=CC[C@@]34C)O)[C@@H]12
NPC145226	RMULYENLFAKEHH-HXWUASAJSA-N	n.a.	n.a.	101426128	500.39	-5.978	4.707	6.182	4.0	1.0	55.76	2.0	6.0	InChI=1S/C32H52O4/c1-20(33)36-25-11-12-28(6)21(27(25,4)5)9-13-29(7)22(28)10-14-32-23-17-26(2,3)15-16-31(23,19-35-32)24(34)18-30(29,32)8/h21-25,34H,9-19H2,1-8H3/t21-,22+,23+,24+,25-,28-,29+,30-,31+,32-/m0/s1	RMULYENLFAKEHH-HXWUASAJSA-N	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24[C@@H]5CC(C)(C)CC[C@]5(CO4)[C@@H](C[C@@]32C)O)C1(C)C
NPC145230	HTOPMCGBOADATG-UHFFFAOYSA-N	n.a.	n.a.	10391110	496.14	-4.502	4.024	5.89	10.0	3.0	148.82	9.0	3.0	InChI=1S/C26H24O10/c1-12-6-15(33-4)9-18(27)22(12)25(31)36-17-8-14(3)23(20(29)11-17)26(32)35-16-7-13(2)21(19(28)10-16)24(30)34-5/h6-11,27-29H,1-5H3	HTOPMCGBOADATG-UHFFFAOYSA-N	Cc1cc(cc(c1C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)OC)O)OC
NPC145235	2-Amino-3-Prop-2-Enylsulfanylpropanoic Acid	2-amino-3-prop-2-enylsulfanylpropanoic acid	CHEMBL1592541	98280;25202793	161.05	-1.728	0.169	-1.992	3.0	3.0	63.32	5.0	0.0	InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)	ZFAHNWWNDFHPOH-UHFFFAOYSA-N	C=CCSCC(C(=O)O)N
NPC145237	FFNZQIVNQOWUPG-WAYWQWQTSA-N	n.a.	n.a.	5318625	274.12	-5.206	3.429	3.442	4.0	0.0	48.67	4.0	2.0	InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-10H,1-4H3/b6-5-	FFNZQIVNQOWUPG-WAYWQWQTSA-N	CC(C)/C=C\c1c(cc(c2ccc(=O)oc12)OC)OC
NPC145245	Rhodomollein I	n.a.	CHEMBL518213	44583962	396.25	-3.819	0.004	1.215	6.0	6.0	121.38	0.0	4.0	InChI=1S/C22H36O6/c1-11-9-20-10-13(23)22(28)17(3,4)14(24)15(25)19(22,6)12(2)18(20,5)7-8-21(11,27)16(20)26/h11,13-16,23-28H,2,7-10H2,1,3-6H3/t11-,13+,14-,15+,16+,18-,19+,20-,21+,22-/m0/s1	LHLWKUMQYBFARS-XQCGIQRLSA-N	C[C@H]1C[C@@]23[C@H]([C@@]1(O)CC[C@@]3(C)C(=C)[C@]1([C@@]([C@@H](C2)O)(O)C(C)(C)[C@H]([C@H]1O)O)C)O
NPC145247	NKYSPMJOKCOMFJ-LRPJSKTQSA-N	n.a.	n.a.	n.a.	204.14	-0.209	0.1	-0.092	4.0	4.0	80.92	2.0	1.0	InChI=1S/C10H20O4/c1-6-8(12)3-7(4-9(6)13)10(2,14)5-11/h6-9,11-14H,3-5H2,1-2H3/t6-,7+,8-,9+,10-/m0/s1	NKYSPMJOKCOMFJ-LRPJSKTQSA-N	C[C@H]1[C@H](C[C@H](C[C@H]1O)[C@](C)(CO)O)O
NPC145252	MNTMKESYFRNNRE-RVFOQZMXSA-N	n.a.	n.a.	n.a.	1090.56	-3.348	1.089	1.556	23.0	14.0	374.13	13.0	9.0	InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-45-41(67)38(64)35(61)28(73-45)21-70-43-39(65)36(62)33(59)26(18-54)71-43)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-56)29(49)9-12-52(30,51)6)74-46-42(32(58)25(57)20-69-46)75-44-40(66)37(63)34(60)27(19-55)72-44/h7,24-46,54-67H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49+,50-,51-,52-,53-/m1/s1	MNTMKESYFRNNRE-RVFOQZMXSA-N	CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([C@](C)(CO)[C@@H]5CC[C@@]34C)O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)[C@H]2C1)C(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O1)O)O)O
NPC145253	AVQUGAAZHJLAOQ-YQNMZVCZSA-N	n.a.	n.a.	10604660	690.42	-4.212	3.134	4.418	8.0	4.0	61.08	3.0	12.0	InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-14-30-35(29)47-38-42(30,20-24-50(38)2)31-15-10-16-32-36(31)48-40-44(32,22-26-52(40)4)43-21-25-51(3)39(43)46-34-18-8-6-12-28(34)43/h5-18,37-40,45-48H,19-26H2,1-4H3/t37-,38-,39+,40-,41-,42-,43-,44+/m1/s1	AVQUGAAZHJLAOQ-YQNMZVCZSA-N	CN1CC[C@@]2(c3ccccc3N[C@H]12)c1cccc2c1N[C@H]1[C@@]2(CCN1C)c1cccc2c1N[C@H]1[C@@]2(CCN1C)[C@]12CCN(C)[C@@H]2Nc2ccccc12
NPC145259	IPIOINHYLACFOP-KTKRTIGZSA-N	n.a.	n.a.	5364716	366.35	-3.618	4.369	9.06	2.0	0.0	26.3	22.0	0.0	InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-25/h9-10,24H,2-8,11-23H2,1H3/b10-9-	IPIOINHYLACFOP-KTKRTIGZSA-N	CCCCCCCC/C=C\CCCCCCCCCCCCCOC=O
NPC14526	YDFSNGYYRPSYIJ-ONEGZZNKSA-N	n.a.	n.a.	5319687	138.14	-4.731	4.263	4.274	0.0	0.0	0.0	1.0	1.0	InChI=1S/C10H18/c1-3-4-10-7-5-9(2)6-8-10/h3-4,9-10H,5-8H2,1-2H3/b4-3+	YDFSNGYYRPSYIJ-ONEGZZNKSA-N	C/C=C/C1CCC(C)CC1
NPC145287	Rehmaglutoside A	[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-phenylprop-2-enoate	CHEMBL2177296	71453615	478.18	-3.009	1.026	0.921	10.0	5.0	155.14	7.0	4.0	InChI=1S/C24H30O10/c1-24(30)11-15(32-17(26)8-7-13-5-3-2-4-6-13)14-9-10-31-22(18(14)24)34-23-21(29)20(28)19(27)16(12-25)33-23/h2-10,14-16,18-23,25,27-30H,11-12H2,1H3/b8-7+/t14-,15+,16+,18+,19+,20-,21+,22-,23-,24-/m0/s1	UHNGWGBLRLGYHE-LKBMYYCMSA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
NPC145290	PDFFFCDISRKSLI-KSIAICTFSA-N	n.a.	n.a.	86289099	392.18	-3.459	1.554	1.707	7.0	1.0	91.29	4.0	3.0	InChI=1S/C21H28O7/c1-7-12(3)18(22)26-14-8-11(2)9-21(24)10-20(5,25-6)17(28-21)16-15(14)13(4)19(23)27-16/h7,14-17,24H,2,4,8-10H2,1,3,5-6H3/b12-7+/t14-,15+,16-,17+,20+,21+/m0/s1	PDFFFCDISRKSLI-KSIAICTFSA-N	C/C=C(\C)/C(=O)O[C@H]1CC(=C)C[C@@]2(C[C@](C)([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)OC)O
NPC145291	XFSBVAOIAHNAPC-CZFAXEQISA-N	n.a.	n.a.	6713948	645.31	-3.762	1.317	1.326	12.0	3.0	153.45	11.0	7.0	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26-,27+,28-,29-,31+,32-,33+,34-/m1/s1	XFSBVAOIAHNAPC-CZFAXEQISA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34C5C[C@]6([C@@H](C5[C@@]([C@@H]([C@@H](C23)OC)[C@@H]14)([C@H]([C@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O
NPC145294	NOYIFPKKLJWDFK-RMDNDNTRSA-N	n.a.	n.a.	n.a.	328.07	-3.663	2.599	2.848	3.0	1.0	38.69	3.0	2.0	InChI=1S/C15H21BrO3/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15-/m0/s1	NOYIFPKKLJWDFK-RMDNDNTRSA-N	C#C/C=C\C[C@@H]1[C@@H]2C[C@@H]([C@@H](C[C@@H]([C@@H](CC)O2)Br)O)O1
NPC145298	KKQQPVXVNRLUKV-QGINBHEBSA-N	n.a.	n.a.	n.a.	564.37	-4.438	4.165	3.842	8.0	4.0	117.84	2.0	7.0	InChI=1S/C32H52O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)12-21-19-6-5-18-11-22(33)25(39-29-28(36)27(35)23(34)15-37-29)13-31(18,4)20(19)8-9-30(21,26)3/h16-29,33-36H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31+,32-/m1/s1	KKQQPVXVNRLUKV-QGINBHEBSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@@H]6C[C@@H]([C@H](C[C@]6(C)[C@@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O2)OC1
NPC145301	Cycloxanthochymol	n.a.	CHEMBL1098256	25265782	602.36	-4.287	5.414	8.44	6.0	2.0	100.9	9.0	4.0	InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11,13,16-17,19,26-27,39-40H,3,12,14-15,18,20-21H2,1-2,4-10H3/t26-,27+,37+,38+/m0/s1	RALMOKVINHMHFN-MWVHARJDSA-N	CC(=C)CC[C@@H]1C[C@]23C[C@H](CC=C(C)C)C([C@@](C3=O)(C(=O)C(=C2OC1(C)C)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C
NPC145304	N,N-Dimethyl-2-Naphtho[2,1-G][1,3]Benzodioxol-5-Ylethanamine	N,N-dimethyl-2-naphtho[2,1-g][1,3]benzodioxol-5-ylethanamine	CHEMBL492418	161379	293.14	-5.75	3.371	4.728	3.0	0.0	21.7	3.0	4.0	InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3/p+1	FXTBDJZGDJJCQU-UHFFFAOYSA-N	C[NH+](C)CCc1cc2c(c3c4ccccc4ccc13)OCO2
NPC145310	AOILXFWEUKCKQQ-GNQJBGIXSA-N	n.a.	n.a.	101099831	962.55	-2.835	1.825	1.63	19.0	13.0	318.37	13.0	7.0	InChI=1S/C49H78O20/c1-44(2)27-10-13-48(6)28(46(27,4)12-11-29(44)67-41-38(35(58)32(55)26(21-52)66-41)68-39-36(59)33(56)30(53)24(19-50)64-39)9-8-22-23-18-45(3,42(61)63-7)14-16-49(23,17-15-47(22,48)5)43(62)69-40-37(60)34(57)31(54)25(20-51)65-40/h8,23-41,50-60H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,45-,46-,47+,48+,49-/m0/s1	AOILXFWEUKCKQQ-GNQJBGIXSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CC[C@@]5(CC[C@@]34C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C(=O)OC)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC145319	Populoside A	[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL465420	16086606	448.14	-2.022	1.241	1.092	10.0	6.0	166.14	8.0	3.0	InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-16-7-6-15(25)9-13(16)11-30-18(26)8-3-12-1-4-14(24)5-2-12/h1-9,17,19-25,27-29H,10-11H2/b8-3+/t17-,19-,20+,21-,22-/m1/s1	KFXQFMPBHLWREX-KJXTXGEBSA-N	c1cc(ccc1/C=C/C(=O)OCc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC145322	YYJZEVFUWRXYOT-UXXRCYHCSA-N	n.a.	n.a.	n.a.	238.19	-3.342	3.103	2.594	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15-/m1/s1	YYJZEVFUWRXYOT-UXXRCYHCSA-N	CC(C)[C@H]1CC[C@]2(C)[C@@H](CCC(=C)[C@H]([C@H]12)O)O
NPC145335	DQLVIRKZAZZWMC-KFWWJZLASA-N	n.a.	n.a.	n.a.	274.16	-4.759	3.856	4.377	3.0	0.0	39.44	2.0	3.0	InChI=1S/C17H22O3/c1-10-7-13-8-12-5-6-19-16(12)17(3,4)14(13)9-15(10)20-11(2)18/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15+/m1/s1	DQLVIRKZAZZWMC-KFWWJZLASA-N	CC1=C[C@@H]2Cc3ccoc3C(C)(C)[C@@H]2C[C@@H]1OC(=O)C
NPC145347	MNBSBRMQJLTPNQ-MBEZSMKLSA-N	n.a.	n.a.	101450424	432.11	-4.353	1.054	2.722	10.0	6.0	173.98	3.0	4.0	InChI=1S/C21H26O13/c1-7-14(25)16(27)18(29)20(31-7)34-19-17(28)15(26)12(6-22)33-21(19)32-8-4-10(24)13-9(23)2-3-30-11(13)5-8/h2-5,7,12,14-22,24-29H,6H2,1H3/t7-,12+,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1	MNBSBRMQJLTPNQ-MBEZSMKLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2c(=O)ccoc2c1)O)O)O)O)O)O
NPC145353	NUNODKNZSZKXGY-LBPRGKRZSA-N	n.a.	n.a.	42608117	288.06	-3.989	1.876	2.24	6.0	4.0	107.22	1.0	3.0	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-5,12,16-17,19-20H,6H2/t12-/m0/s1	NUNODKNZSZKXGY-LBPRGKRZSA-N	c1cc(ccc1[C@@H]1CC(=O)c2c(cc(c(c2O1)O)O)O)O
NPC145355	ZEHLVDXLPKETHL-VBFCPHLJSA-N	n.a.	n.a.	11968568	1092.61	-3.751	2.333	2.058	22.0	14.0	357.06	15.0	8.0	InChI=1S/C54H92O22/c1-23(20-55)11-10-15-54(9,76-49-45(68)41(64)37(60)29(74-49)22-70-47-43(66)39(62)35(58)25(3)72-47)26-12-17-53(8)33(26)27(56)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)75-48-44(67)40(63)36(59)28(73-48)21-69-46-42(65)38(61)34(57)24(2)71-46/h11,24-49,55-68H,10,12-22H2,1-9H3/b23-11+/t24-,25-,26?,27?,28+,29+,30?,31?,32?,33?,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,51?,52?,53?,54?/m0/s1	ZEHLVDXLPKETHL-VBFCPHLJSA-N	C/C(=C\CCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](C)O2)O)O)O)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](C)O2)O)O)O)O1)O)O)O)/CO
NPC145356	RAYZRCGMIDUTKS-IHSZSGBISA-N	n.a.	n.a.	n.a.	388.14	-1.214	0.168	0.22	10.0	4.0	144.14	5.0	3.0	InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11+,12-,13+,14-,16+,17-/m1/s1	RAYZRCGMIDUTKS-IHSZSGBISA-N	C=C[C@@H]1[C@@H]2C[C@@H](OC)OC(=O)C2=CO[C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC145359	KSMRIAWAPIWSTR-UWOCGBAKSA-N	n.a.	n.a.	102222061	1748.79	-2.526	-0.069	-0.213	42.0	23.0	648.5	22.0	14.0	InChI=1S/C79H128O42/c1-28-42(86)49(93)55(99)69(110-28)117-60-36(20-80)112-65(56(100)51(60)95)108-25-37-47(91)50(94)63(119-68-57(101)59(35(85)24-106-68)116-66-53(97)45(89)33(83)22-105-66)72(114-37)121-73(103)79-17-15-74(3,4)19-31(79)30-9-10-40-75(5)13-12-41(76(6,27-81)39(75)11-14-78(40,8)77(30,7)16-18-79)115-71-62(46(90)34(84)23-107-71)120-70-58(102)61(43(87)29(2)111-70)118-67-54(98)48(92)38(26-109-67)113-64-52(96)44(88)32(82)21-104-64/h9,28-29,31-72,80-102H,10-27H2,1-8H3/t28-,29-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64-,65+,66-,67-,68-,69-,70-,71-,72-,75-,76-,77+,78+,79-/m0/s1	KSMRIAWAPIWSTR-UWOCGBAKSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O
NPC145373	YKXLOLXPAVQFLX-WPZRUTIUSA-N	n.a.	n.a.	11197481	1696.98	-1.401	0.004	-2.728	40.0	28.0	695.68	64.0	1.0	InChI=1S/2C10H16O/c2*1-9(2)5-4-6-10(3)7-8-11/h2*5,7-8H,4,6H2,1-3H3/b10-7+;10-7-	YKXLOLXPAVQFLX-WPZRUTIUSA-N	CC(=CCC/C(=C/C=O)/C)C.CC(=CCC/C(=C\C=O)/C)C
NPC145379	Salvigenin	5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one	CHEMBL376644	161271	328.09	-4.306	2.765	3.532	6.0	1.0	78.13	4.0	3.0	InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3	QCDYOIZVELGOLZ-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC
NPC145388	NKFZLEYLWAFYEH-YHKKKKEQSA-N	n.a.	n.a.	n.a.	596.14	-2.716	-0.448	-0.158	16.0	10.0	269.43	6.0	5.0	InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17-,18+,20-,21-,24-,25-,26+/m1/s1	NKFZLEYLWAFYEH-YHKKKKEQSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)O
NPC145425	4-O-Caffeoyl-3-O-Syringoyl Quinic Acid	(1S,3S,4R,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid	CHEMBL1088452	46185596	534.14	-3.145	0.673	1.717	13.0	6.0	209.51	10.0	3.0	InChI=1S/C25H26O13/c1-35-17-8-13(9-18(36-2)21(17)30)23(31)37-19-11-25(34,24(32)33)10-16(28)22(19)38-20(29)6-4-12-3-5-14(26)15(27)7-12/h3-9,16,19,22,26-28,30,34H,10-11H2,1-2H3,(H,32,33)/b6-4+/t16-,19-,22+,25-/m0/s1	PYGQEDZSTFIHHP-FXSUHYAKSA-N	COc1cc(cc(c1O)OC)C(=O)O[C@H]1C[C@@](O)(C[C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)C(=O)O
NPC145427	GOIJLHXMWHHLLJ-AVDKGQRBSA-N	n.a.	n.a.	5316510	1062.52	-2.357	-0.127	-0.676	23.0	13.0	355.29	11.0	10.0	InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-40(63)37(60)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-38(61)35(58)32(55)21(3)65-45)41(64)42(30(18-54)69-48)70-46-39(62)36(59)33(56)28(16-52)67-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20?,21?,23+,24?,25?,26?,27?,28-,29-,30-,31?,32+,33?,34?,35?,36+,37+,38?,39?,40?,41+,42?,43?,44?,45+,46+,47+,48-,49+,50+,51?/m1/s1	GOIJLHXMWHHLLJ-AVDKGQRBSA-N	C[C@@H]1CCC2(C(C)C3C(CC4C5CC=C6C[C@H](CC[C@]6(C)C5CC[C@]34C)O[C@H]3C([C@H](C([C@@H](CO)O3)O[C@H]3C([C@H](C([C@@H](CO)O3)O)O)O)O)O[C@H]3C(C([C@H](C(C)O3)O)O)O)O2)OC1O[C@H]1C([C@H](C([C@@H](CO)O1)O)O)O
NPC145440	CPGKTNCLJSKTKH-UHFFFAOYSA-N	n.a.	n.a.	n.a.	425.99	-4.246	1.791	4.717	8.0	2.0	119.36	3.0	3.0	InChI=1S/C18H12Cl2O8/c1-5-8-15(7(4-21)13(23)10(5)19)27-16-9(17(24)26-3)11(20)12(22)6(2)14(16)28-18(8)25/h4,22-23H,1-3H3	CPGKTNCLJSKTKH-UHFFFAOYSA-N	Cc1c2c(c(C=O)c(c1Cl)O)Oc1c(c(c(c(C)c1OC2=O)O)Cl)C(=O)OC
NPC145444	ZTTVBVYURKHFBD-QDMLRJGXSA-N	n.a.	n.a.	n.a.	487.94	-3.954	2.153	-0.207	4.0	4.0	80.92	0.0	1.0	InChI=1S/C12H24O4S8/c13-9-1-17-18-3-10(14)4-21-22-7-12(16)8-24-23-6-11(15)5-20-19-2-9/h9-16H,1-8H2/t9-,10-,11-,12+	ZTTVBVYURKHFBD-QDMLRJGXSA-N	C1[C@@H](CSSC[C@@H](CSSC[C@@H](CSSC[C@H](CSS1)O)O)O)O
NPC145445	VPTHCOKQTNDOOK-MGIDFPFASA-N	n.a.	n.a.	11233785	362.17	-4.154	2.255	2.365	6.0	1.0	85.36	4.0	4.0	InChI=1S/C20H26O6/c1-9(2)6-14(21)24-12-7-10(3)20(23)8-13-19(5,26-13)17(20)16-15(12)11(4)18(22)25-16/h9,12-13,15-17,23H,3-4,6-8H2,1-2,5H3/t12-,13+,15+,16-,17-,19+,20+/m0/s1	VPTHCOKQTNDOOK-MGIDFPFASA-N	CC(C)CC(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@](C)([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)O3)O
NPC145446	N-[7-(3',4'-Methylenedioxyphenyl)-2(Z),4(Z)-Heptadienoyl] Pyrrolidine	(2Z,4Z)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4-dien-1-one	CHEMBL477968	11779500	299.15	-4.243	2.995	3.5	4.0	0.0	38.77	6.0	3.0	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2/b2-1-,8-4-	IODPUHWFWZSHCM-LPPWNFKZSA-N	C(=C\C=C/C(=O)N1CCCC1)\CCc1ccc2c(c1)OCO2
NPC145463	JXMXFGPPBZXWNK-VFZRXWHTSA-N	n.a.	n.a.	n.a.	354.19	-3.816	3.611	3.36	5.0	1.0	54.7	3.0	5.0	InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)10(7-17)22-15/h4-5,8-15,17-21H,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16-/m1/s1	JXMXFGPPBZXWNK-VFZRXWHTSA-N	CC(C)[C@@H]1C=C[C@](C)([C@@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC145467	Licorisoflavan A	(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL598721	46232311	452.22	-4.09	3.863	6.418	6.0	2.0	85.22	7.0	3.0	InChI=1S/C27H32O6/c1-15(2)7-9-18-21(28)12-11-17(25(18)29)20-14-33-23-13-22(31-5)19(10-8-16(3)4)27(32-6)24(23)26(20)30/h7-8,11-13,20,28-29H,9-10,14H2,1-6H3/t20-/m0/s1	AXLJPECJCPNXRX-FQEVSTJZSA-N	COc1cc2OC[C@H](C(=O)c2c(c1CC=C(C)C)OC)c1ccc(c(c1O)CC=C(C)C)O
NPC1455	MATCXQMBPPFUJB-LLVKDONJSA-N	n.a.	n.a.	n.a.	240.14	-3.202	2.538	2.96	4.0	0.0	52.6	7.0	1.0	InChI=1S/C13H20O4/c1-9(2)5-4-6-12(14)16-7-11-8-17-13(15)10(11)3/h9,11H,3-8H2,1-2H3/t11-/m1/s1	MATCXQMBPPFUJB-LLVKDONJSA-N	CC(C)CCCC(=O)OC[C@@H]1COC(=O)C1=C
NPC14552	geosmin	n.a.	n.a.	29746	182.17	-3.161	2.631	3.149	1.0	1.0	20.23	0.0	2.0	InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1	JLPUXFOGCDVKGO-TUAOUCFPSA-N	C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C
NPC145521	NJTVEQAFXQUTID-WHSZRPALSA-N	n.a.	n.a.	n.a.	670.31	-4.507	3.998	5.869	9.0	2.0	136.43	11.0	6.0	InChI=1S/C40H46O9/c1-22(2)26(6)34(43)48-33-24(4)19-38-25(5)20-39(49-36(45)28-16-12-9-13-17-28)30(29(32(38)42)18-23(3)31(41)40(33,38)46)37(39,7)21-47-35(44)27-14-10-8-11-15-27/h8-19,22,25-26,29-31,33,41,46H,20-21H2,1-7H3/t25-,26-,29+,30-,31-,33+,37+,38+,39+,40+/m1/s1	NJTVEQAFXQUTID-WHSZRPALSA-N	CC(C)[C@@H](C)C(=O)O[C@H]1C(=C[C@]23[C@H](C)C[C@@]4([C@H]([C@H](C=C(C)[C@H]([C@]13O)O)C2=O)[C@]4(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1)C
NPC145527	(2Alpha,3Beta,17R*,18Beta)-23-O-(Cis-Feruloyl)-19(18->17)-Abeo-28-Norolean-12-Ene-2,3,18-Triol	[(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL3104846	76324769	636.4	-4.667	4.493	5.993	7.0	4.0	116.45	6.0	6.0	InChI=1S/C39H56O7/c1-34(2)16-18-39(22-34)19-17-37(5)25(32(39)43)10-12-30-35(3)21-27(41)33(44)36(4,29(35)14-15-38(30,37)6)23-46-31(42)13-9-24-8-11-26(40)28(20-24)45-7/h8-11,13,20,27,29-30,32-33,40-41,43-44H,12,14-19,21-23H2,1-7H3/b13-9-/t27-,29-,30-,32-,33+,35+,36+,37-,38-,39-/m1/s1	HPMISKMGPYJSBC-XTULUMMSSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(COC(=O)/C=C\c6ccc(c(c6)OC)O)[C@@H]5CC[C@@]34C)O)O)[C@H]2O)C1
NPC145528	FOWPKLFOIDTRMY-WCOVXTEMSA-N	n.a.	n.a.	9796879	314.08	-2.762	2.729	2.565	6.0	4.0	107.22	5.0	2.0	InChI=1S/C17H14O6/c18-13-7-12(8-14(19)10-13)5-6-23-17(22)4-2-11-1-3-15(20)16(21)9-11/h1-10,18-21H/b4-2+,6-5+	FOWPKLFOIDTRMY-WCOVXTEMSA-N	c1cc(c(cc1/C=C/C(=O)O/C=C/c1cc(cc(c1)O)O)O)O
NPC145535	IPJWEZOVCXECOG-UHFFFAOYSA-N	n.a.	n.a.	613043	360.12	-3.649	2.482	2.96	7.0	3.0	105.45	4.0	3.0	InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3	IPJWEZOVCXECOG-UHFFFAOYSA-N	CC1CC2CC3CCCC(=O)N3C3CCC(C(C1)N23)O
NPC145538	KNMTVSXNKQTBFZ-UQOMUDLDSA-N	n.a.	n.a.	n.a.	324.19	-2.676	3.084	3.34	5.0	2.0	83.83	6.0	2.0	InChI=1S/C18H28O5/c1-11-4-7-15(18(2,3)22)14-8-12(5-6-13(11)14)10-23-17(21)9-16(19)20/h8,11,13-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t11-,13+,14+,15-/m1/s1	KNMTVSXNKQTBFZ-UQOMUDLDSA-N	C[C@@H]1CC[C@H]([C@H]2C=C(CC[C@@H]12)COC(=O)CC(=O)O)C(C)(C)O
NPC14554	DKEKHIOBJJTNIY-ZDTLKTIVSA-N	n.a.	n.a.	n.a.	596.47	-6.072	4.535	7.984	7.0	5.0	123.52	25.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-22-33-32(39)23-24-34(42-33)31(38)21-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33+,34+/m0/s1	DKEKHIOBJJTNIY-ZDTLKTIVSA-N	CCCCCCCCCCCC[C@@H]1[C@@H](CC[C@H]([C@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O)O1)O
NPC145562	NFEVFCAOVZCHBN-NSHDSACASA-N	n.a.	n.a.	14562695	278.15	-3.496	3.867	4.829	4.0	2.0	66.76	0.0	2.0	InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m0/s1	NFEVFCAOVZCHBN-NSHDSACASA-N	C[C@H]1CCCCCCCc2cc(cc(c2C(=O)O1)O)O
NPC145569	(3S,4S)-4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(4-Hydroxy-3,5-Dimethoxyphenyl)Methyl]Oxolan-2-One	(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one	CHEMBL522851	11176633	386.14	-4.923	3.402	3.085	7.0	1.0	83.45	6.0	4.0	InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m1/s1	DZBHCHXEAGTVGF-CABCVRRESA-N	COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1O)OC
NPC145571	OVSQVDMCBVZWGM-YSBXYMAXSA-N	n.a.	n.a.	5318574	464.1	-4.223	0.031	0.428	12.0	8.0	210.51	4.0	4.0	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21-/m0/s1	OVSQVDMCBVZWGM-YSBXYMAXSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC145579	NGDUYKZDYOOZLX-IPTIBXCDSA-N	n.a.	n.a.	101701130	574.21	-2.948	0.522	0.199	12.0	5.0	189.28	9.0	4.0	InChI=1S/C29H34O12/c1-15-24-20(32)9-17(12-30)3-2-4-18(10-21(24)40-28(15)37)13-39-29-27(36)26(35)25(34)22(41-29)14-38-23(33)11-16-5-7-19(31)8-6-16/h3,5-8,10,12,20-22,24-27,29,31-32,34-36H,1-2,4,9,11,13-14H2/b17-3+,18-10-/t20-,21+,22+,24+,25+,26-,27+,29+/m0/s1	NGDUYKZDYOOZLX-IPTIBXCDSA-N	C=C1[C@@H]2[C@H](C/C(=C\CC/C(=C/[C@H]2OC1=O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)Cc2ccc(cc2)O)O1)O)O)O)/C=O)O
NPC145586	NUEMHBSQEQAODX-UHFFFAOYSA-N	n.a.	n.a.	5320034	332.12	-4.613	2.72	2.731	5.0	1.0	64.09	1.0	5.0	InChI=1S/C20H16N2O3/c1-11-15(9-23)18-12(10-25-11)8-17-19-14(6-7-22(17)20(18)24)13-4-2-3-5-16(13)21-19/h2-5,8-11,21H,6-7H2,1H3	NUEMHBSQEQAODX-UHFFFAOYSA-N	CC1C(=c2c(=CO1)cc1-c3c(CCn1c2=O)c1ccccc1[nH]3)C=O
NPC145590	KRCZYMFUWVJCLI-BBBLOLIVSA-N	n.a.	n.a.	443164	154.14	-2.072	2.994	2.948	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1	KRCZYMFUWVJCLI-BBBLOLIVSA-N	C=C(C)[C@@H]1CC[C@@H](C)[C@H](C1)O
NPC14560	KRCPFRPUBYFDPP-OKBYIFLJSA-N	n.a.	n.a.	101945295	1232.69	-3.021	3.674	3.717	24.0	14.0	383.36	23.0	8.0	InChI=1S/C62H104O24/c1-10-11-12-13-14-17-40(66)78-28-35-44(69)47(72)51(76)55(82-35)85-53-49(74)43(68)34(27-64)81-57(53)84-39-20-22-59(6)37(58(39,4)5)19-24-60(7)38(59)25-32(65)41-31(18-23-61(41,60)8)62(9,21-15-16-30(2)3)86-56-52(77)48(73)45(70)36(83-56)29-79-54-50(75)46(71)42(67)33(26-63)80-54/h14,16-17,31-39,41-57,63-65,67-77H,10-13,15,18-29H2,1-9H3/b17-14+/t31-,32+,33+,34+,35+,36+,37-,38+,39-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54+,55-,56-,57-,59-,60+,61+,62-/m0/s1	KRCPFRPUBYFDPP-OKBYIFLJSA-N	CCCCC/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@H]([C@@H]2[C@H](CC[C@@]32C)[C@](C)(CCC=C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)O)C1(C)C)O)O)O)O)O
NPC145604	VXYKGOAXVHSLDD-ZMEDYQABSA-N	n.a.	n.a.	n.a.	536.19	-2.87	0.398	0.653	12.0	6.0	184.6	9.0	4.0	InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,26-/m1/s1	VXYKGOAXVHSLDD-ZMEDYQABSA-N	COc1cc(ccc1O)C[C@@H]1COC(=O)[C@]1(Cc1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC145606	SVNJLRKERVRIRJ-BTMCAZCFSA-N	n.a.	n.a.	6602299	884.55	-5.499	8.319	11.893	10.0	4.0	149.9	23.0	6.0	InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56-57H,1,13-24,26H2,2-11H3/b34-25+,42-27?,43-27?,44-28?,45-29?,46-28?,47-29?,52-50?/t32-,33-,36+,40+,51-/m1/s1	SVNJLRKERVRIRJ-BTMCAZCFSA-N	C=Cc1c(C)c2=CC3=NC(=C4[C@H](C(=O)C5=C(C)C(=Cc6c(CC)c(C=O)c(C=c1[nH]2)[nH]6)N=C45)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
NPC14561	2-Hydroxyemodin 1-Methyl Ether	2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione	CHEMBL479129	10086148	300.06	-4.473	2.358	3.292	6.0	3.0	104.06	1.0	3.0	InChI=1S/C16H12O6/c1-6-3-8-12(16(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5,17-19H,1-2H3	JGWNHIDADWFGIJ-UHFFFAOYSA-N	COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)cc(c1)O
NPC145616	TXSIFZZILWRCIY-NGVKRBHHSA-N	n.a.	n.a.	n.a.	250.16	-2.905	2.573	2.949	3.0	1.0	46.53	0.0	2.0	InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5?,10-8+/t11-,12-,13+,14+/m0/s1	TXSIFZZILWRCIY-NGVKRBHHSA-N	CC1=CCC/C(=C/[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](C1)O)/C
NPC145620	GMMLNKINDDUDCF-SISVVIKZSA-N	n.a.	n.a.	656557	437.05	-0.138	-1.884	-1.778	11.0	5.0	189.17	10.0	1.0	InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1	GMMLNKINDDUDCF-SISVVIKZSA-N	CS(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC145625	Xerophilusin D	n.a.	CHEMBL252120	44445775	362.17	-4.287	1.072	1.167	6.0	3.0	96.22	0.0	7.0	InChI=1S/C20H26O6/c1-9-10-4-5-11-18-7-3-6-17(2)8-25-16(18)26-20(24,15(23)12(17)18)19(11,13(9)21)14(10)22/h10-12,14-16,22-24H,1,3-8H2,2H3/t10-,11-,12+,14+,15-,16-,17-,18+,19-,20-/m0/s1	AEKXPCBWZDPSDU-ODPFNFGWSA-N	C=C1[C@@H]2CC[C@H]3[C@]45CCC[C@@]6(C)CO[C@H]5O[C@@]([C@H]([C@@H]46)O)([C@@]3(C1=O)[C@@H]2O)O
NPC145635	QHGUCRYDKWKLMG-UHFFFAOYSA-O	n.a.	n.a.	21680226	416.22	-3.663	3.216	3.489	6.0	4.0	107.22	5.0	3.0	InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1	QHGUCRYDKWKLMG-UHFFFAOYSA-O	c1cc(ccc1C(C[NH3+])O)O
NPC145638	Octopamine	4-(2-amino-1-hydroxyethyl)phenol	CHEMBL53929	4581	153.08	-1.473	-0.318	-0.543	3.0	4.0	66.48	2.0	1.0	InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2	QHGUCRYDKWKLMG-UHFFFAOYSA-N	NCC(c1ccc(cc1)O)O
NPC145649	LJMGPHPBWGVOEW-YGBGHXOCSA-N	n.a.	CHEMBL2375489	71712660	654.34	-4.252	3.974	5.661	10.0	4.0	159.82	15.0	5.0	InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1	LJMGPHPBWGVOEW-YGBGHXOCSA-N	CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H](OO)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O
NPC145654	TYRJPNHABXLXHV-UHFFFAOYSA-N	n.a.	n.a.	5320389	337.24	-1.019	0.367	0.505	6.0	2.0	72.88	3.0	2.0	InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)	TYRJPNHABXLXHV-UHFFFAOYSA-N	CCC(C1C=CCC2CC(=NCCCCN(CCCN12)C=O)O)O
NPC145659	LJHNYAXAPRDORG-WGPYEGLQSA-N	n.a.	CHEMBL605761	46230189	454.14	-4.202	3.334	4.669	6.0	6.0	121.38	2.0	6.0	InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24?,27+,28-/m1/s1	LJHNYAXAPRDORG-WGPYEGLQSA-N	Oc1ccc(cc1)C1[C@H]2c3cc(O)cc(c3[C@H]([C@@H]1c1c2c(O)cc(c1)O)c1ccc(cc1)O)O
NPC145666	5-Epi-Vibsanin G	[(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate	CHEMBL480093	10388101	432.25	-2.059	0.336	2.173	6.0	1.0	97.74	12.0	1.0	InChI=1S/C25H36O6/c1-16(2)13-23(29)31-12-9-21-20(14-18(5)27)24(30)19(15-26)7-10-25(21,6)11-8-22(28)17(3)4/h7,9,12-13,20-22,26,28H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21+,22?,25-/m1/s1	HOUIWALHPPJDOP-CZRULFJLSA-N	OCC1=CC[C@]([C@H]([C@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)CCC(C(=C)C)O
NPC145667	(4As,6Ar,6As,6Br,8Ar,9R,10R,11S,12Ar,14Bs)-10,11-Dihydroxy-9-(Hydroxymethyl)-2,2,6A,6B,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid	(4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL1797308	12305221	488.35	-3.851	3.894	4.413	5.0	4.0	97.99	2.0	5.0	InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/p-1/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1	RWNHLTKFBKYDOJ-JEERONPWSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)O)[C@@H]2C1)C(=O)[O-]
NPC14568	QLCNJZHWGARWON-GWBCVVOASA-N	n.a.	n.a.	n.a.	604.11	-2.364	0.072	0.767	16.0	6.0	237.2	5.0	7.0	InChI=1S/C27H24O16/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)38-13)37-27-23(22-20(42-27)17(33)25(36)40-22)43-26-18(34)21-19(41-26)16(32)24(35)39-21/h1-5,13,16-23,26-30,32-34H,6H2/t13-,16+,17+,18+,19+,20+,21+,22-,23+,26-,27+/m0/s1	QLCNJZHWGARWON-GWBCVVOASA-N	c1cc(c(cc1[C@@H]1CC(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@H](C(=O)O2)O)O1)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@H](C(=O)O2)O)O1)O)O)O)O
NPC145693	HUVIXLWRQSMCLN-YMUDEPAFSA-N	n.a.	n.a.	n.a.	434.18	-0.919	0.804	0.219	11.0	4.0	153.37	10.0	2.0	InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19-/m1/s1	HUVIXLWRQSMCLN-YMUDEPAFSA-N	C=C[C@@H]1[C@H](CC(OC)OC)C(=CO[C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC145703	PLLYYRRPIIWFON-GABICUSWSA-N	n.a.	n.a.	21722001	770.21	-3.549	0.559	1.811	18.0	10.0	295.73	11.0	6.0	InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37+/m1/s1	PLLYYRRPIIWFON-GABICUSWSA-N	COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2O)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c3ccc(cc3)O)O2)O)O)O)O)o1
NPC145705	IWAYJLUTHGSDHD-OJSUKYIWSA-N	n.a.	n.a.	129844432	776.46	-2.688	2.451	0.832	15.0	11.0	259.45	11.0	6.0	InChI=1S/C39H68O15/c1-16(2)29(44)24(43)10-17(3)28-25(52-37-35(50)33(48)31(46)27(15-41)54-37)13-21-19-12-23(42)22-11-18(6-8-38(22,4)20(19)7-9-39(21,28)5)51-36-34(49)32(47)30(45)26(14-40)53-36/h16-37,40-50H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39+/m1/s1	IWAYJLUTHGSDHD-OJSUKYIWSA-N	CC(C)[C@@H]([C@@H](C[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3C[C@H]([C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC145707	RWGCPRXNEWRKMS-QHSBEEBCSA-N	n.a.	CHEMBL3588877	n.a.	262.17	-2.042	0.966	0.762	4.0	1.0	43.78	0.0	4.0	InChI=1S/C15H22N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h1,6,11-12,14,19H,2-5,7-10H2/t11-,12-,14-,15-/m1/s1	RWGCPRXNEWRKMS-QHSBEEBCSA-N	O=C1C=CC[C@H]2N1C[C@]1(O)CCCN3[C@@H]1[C@@H]2CCC3
NPC145716	TYRCFOVJFBOYRA-UHFFFAOYSA-N	n.a.	n.a.	5320322	371.14	-4.043	2.428	1.678	7.0	0.0	74.3	2.0	5.0	InChI=1S/C20H21NO6/c1-21-12-4-10-5-14-15(27-9-26-14)6-11(10)20(8-16(21)23)7-13(22)18(24-2)19(25-3)17(12)20/h5-6,12,17H,4,7-9H2,1-3H3	TYRCFOVJFBOYRA-UHFFFAOYSA-N	CN1C2Cc3cc4c(cc3C3(CC(=O)C(=C(C23)OC)OC)CC1=O)OCO4
NPC145718	YGMPFLMYCKNEEV-FNJLFZHTSA-N	n.a.	n.a.	n.a.	114.14	-4.401	4.667	4.209	0.0	0.0	0.0	3.0	0.0	InChI=1S/C22H28O6/c1-11-17-13(28-19(11)25)10-15-21(5)8-7-16(24)20(3,4)14(21)6-9-22(15,26)18(17)27-12(2)23/h7-8,13-15,18,26H,6,9-10H2,1-5H3/t13-,14-,15+,18+,21-,22+/m1/s1	YGMPFLMYCKNEEV-FNJLFZHTSA-N	CC1=C2[C@@H](C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4CC[C@]3([C@H]2OC(=O)C)O)OC1=O
NPC145720	GWDZRGQRNHELQM-JTYXZCKMSA-N	n.a.	n.a.	n.a.	552.22	-3.066	1.001	0.503	12.0	6.0	176.76	9.0	4.0	InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27+/m1/s1	GWDZRGQRNHELQM-JTYXZCKMSA-N	COc1cc(cc(c1O)OC)[C@H]1[C@H](CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)[C@H](Cc2cc(c(c(c12)OC)O)OC)CO
NPC145722	Wuweizisu B	n.a.	CHEMBL402435	158103	400.19	-5.785	4.124	4.681	6.0	0.0	55.38	4.0	4.0	InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1	RTZKSTLPRTWFEV-OLZOCXBDSA-N	C[C@@H]1Cc2cc(c(c(c2-c2c(C[C@@H]1C)cc1c(c2OC)OCO1)OC)OC)OC
NPC145726	IPUWXKDQBBTGBE-IVYORAKTSA-N	n.a.	n.a.	5321730	610.26	-4.353	1.269	1.666	13.0	2.0	184.49	10.0	4.0	InChI=1S/C30H42O13/c1-13-19(36)11-30(37)26(43-18(6)35)24-28(9,20(39-14(2)31)10-21(40-15(3)32)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1	IPUWXKDQBBTGBE-IVYORAKTSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@](C[C@@H]1O)(C2(C)C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC145727	DPBCVQQQIVNUMJ-BDTXQGIKSA-N	n.a.	n.a.	102425890	362.25	-3.897	3.673	4.474	4.0	1.0	63.6	4.0	4.0	InChI=1S/C22H34O4/c1-14(23)26-13-16-12-22-10-7-17-20(2,18(22)6-5-15(16)11-22)8-4-9-21(17,3)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)/t15-,16-,17+,18+,20-,21-,22+/m1/s1	DPBCVQQQIVNUMJ-BDTXQGIKSA-N	CC(=O)OC[C@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3CC[C@@H]1C2
NPC145729	CSFQQZOIHVWGMN-BBAXEOEJSA-N	n.a.	n.a.	5281818	417.19	-1.613	0.751	0.126	9.0	4.0	128.28	8.0	3.0	InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1	CSFQQZOIHVWGMN-BBAXEOEJSA-N	CN(CCc1cn(cn1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)/C=C/c1ccccc1
NPC145730	GQAQEZUJJKQLJG-CYBMUJFWSA-N	n.a.	n.a.	n.a.	311.12	-5.923	2.688	3.217	5.0	0.0	48.0	3.0	4.0	InChI=1S/C18H17NO4/c1-21-14-9-12-15-13(19(23-3)18(12)20)8-10-6-4-5-7-11(10)16(15)17(14)22-2/h4-7,9,13H,8H2,1-3H3/t13-/m1/s1	GQAQEZUJJKQLJG-CYBMUJFWSA-N	COc1cc2c3[C@@H](Cc4ccccc4-c3c1OC)N(C2=O)OC
NPC145754	Chimonanthine	(3aR,8bR)-8b-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole	CHEMBL464977	442058	346.22	-4.338	2.607	2.498	4.0	2.0	30.54	1.0	6.0	InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m1/s1	HOYXPMHLHJOGHD-CZYKHXBRSA-N	CN1CC[C@@]2(c3ccccc3N[C@H]12)[C@@]12CCN(C)[C@H]2Nc2ccccc12
NPC14576	FSRZGYRCMPZNJF-MDKBLUTQSA-N	n.a.	n.a.	6432083	204.19	-5.181	4.45	4.602	0.0	0.0	0.0	1.0	3.0	InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13?,14?,15?/m1/s1	FSRZGYRCMPZNJF-MDKBLUTQSA-N	CC(C)[C@@H]1CC[C@@H](C)C23CCC(=C)C2C13
NPC145761	MVLRILUUXLBENA-ZETCQYMHSA-N	n.a.	n.a.	11457703	128.12	-1.776	1.475	2.263	1.0	0.0	17.07	4.0	0.0	InChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1	MVLRILUUXLBENA-ZETCQYMHSA-N	CCC[C@H](C)C(=O)CC
NPC145773	CUBFRIYMPHETLI-LJZXKFISSA-N	n.a.	n.a.	n.a.	326.27	-4.581	4.009	4.604	2.0	1.0	24.39	0.0	5.0	InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,12,14,17-20,23-24H,5-11,13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1	CUBFRIYMPHETLI-LJZXKFISSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C=C(CC[C@]5(C)[C@H]4CC[C@]23CN1)NC
NPC145778	SHZPIKJKQRXVBW-YEZQQODFSA-N	n.a.	n.a.	n.a.	254.22	-4.729	3.283	6.483	2.0	1.0	37.3	13.0	0.0	InChI=1S/C116H76O74/c117-29-1-17(2-30(118)60(29)128)101(158)185-97-93-43(15-174-102(159)18-3-31(119)61(129)72(140)45(18)48-21(106(163)182-93)6-34(122)64(132)75(48)143)179-115(172)99(97)188-111(168)27-10-38(126)68(136)88(156)90(27)176-41-13-26-52(80(148)71(41)139)50-23(8-36(124)66(134)77(50)145)108(165)186-98-94-44(16-175-104(161)19-4-32(120)62(130)73(141)46(19)49-22(107(164)183-94)7-35(123)65(133)76(49)144)180-116(100(98)189-110(26)167)190-112(169)28-11-39(127)69(137)89(157)91(28)177-40-12-25-51(79(147)70(40)138)47-20(5-33(121)63(131)74(47)142)103(160)173-14-42-92(181-109(25)166)96-95-85(153)59-58(114(171)184-95)56(83(151)87(155)84(59)152)55-57(113(170)187-96)54(81(149)86(154)82(55)150)53-24(105(162)178-42)9-37(125)67(135)78(53)146/h1-13,42-44,85,92-100,115-157,172H,14-16H2/t42-,43+,44+,85+,92+,93+,94+,95-,96+,97-,98-,99+,100+,115+,116-/m0/s1	SHZPIKJKQRXVBW-YEZQQODFSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1Oc1cc2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H]4[C@@H](COC(=O)c5cc(c(c(c5-c5c(cc(c(c5O)O)O)C(=O)O4)O)O)O)O[C@H]([C@@H]3OC2=O)OC(=O)c2cc(c(c(c2Oc2cc3c(-c4c(cc(c(c4O)O)O)C(=O)OC[C@H]4[C@H]([C@@H]5[C@@H]6[C@@H](c7c(c(-c8c(c(-c9c(cc(c(c9O)O)O)C(=O)O4)c(c(c8O)O)O)C(=O)O5)c(c(c7O)O)O)C(=O)O6)O)OC3=O)c(c2O)O)O)O)O)c(c1O)O)O)O)O)O
NPC145823	LQLFLMUUMZHKFV-QOWVZFTCSA-N	n.a.	n.a.	53393002	502.33	-3.834	2.704	3.601	6.0	4.0	115.06	2.0	5.0	InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-21,23,31-32,34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,23+,26+,27-,28-,29-,30+/m1/s1	LQLFLMUUMZHKFV-QOWVZFTCSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](C(=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@@H]1O)C(=O)O
NPC145830	Tanshinone Iib	6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione	CHEMBL215254	318797	310.12	-5.418	2.761	3.227	4.0	1.0	67.51	1.0	4.0	InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3	XDUXBBDRILEIEZ-UHFFFAOYSA-N	OCC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C
NPC145832	2,10,11-Trimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline-1-Ol	2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol	CHEMBL2002847	111119	341.16	-2.144	2.701	2.428	5.0	1.0	51.16	3.0	4.0	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	IDQUPXZJURZAGF-UHFFFAOYSA-N	COc1cc2CCN(C3c2c(c1O)c1c(C3)ccc(c1OC)OC)C
NPC145838	XXWGUVZXPHHONT-OAOYMFHYSA-N	n.a.	n.a.	102078111	288.21	-4.451	3.13	3.265	2.0	0.0	34.14	4.0	2.0	InChI=1S/C19H28O2/c1-13(12-20)6-8-18(4)14(2)7-9-19(5)15(3)10-16(21)11-17(18)19/h10,12,14,17H,1,6-9,11H2,2-5H3/t14-,17-,18+,19+/m1/s1	XXWGUVZXPHHONT-OAOYMFHYSA-N	C=C(CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CC(=O)C[C@H]12)C)C=O
NPC145840	KKTCVWIYZRRGNW-YOEHRIQHSA-N	n.a.	n.a.	n.a.	283.12	-2.868	1.984	2.121	4.0	1.0	49.77	1.0	4.0	InChI=1S/C17H17NO3/c1-21-14-5-3-12-8-16(20)18-7-6-11-2-4-13(19)9-15(11)17(12,18)10-14/h2-5,8-9,14,19H,6-7,10H2,1H3/t14-,17-/m0/s1	KKTCVWIYZRRGNW-YOEHRIQHSA-N	CO[C@H]1C=CC2=CC(=O)N3CCc4ccc(cc4[C@]23C1)O
NPC145842	RRWWOGBAGLECDQ-MOLITHMHSA-N	n.a.	n.a.	n.a.	446.3	-4.493	3.623	4.256	5.0	3.0	79.15	0.0	6.0	InChI=1S/C27H42O5/c1-16-7-12-25(31-15-16)17(2)27(30)24(4)11-9-21-20(22(24)14-26(27,29)32-25)6-5-18-13-19(28)8-10-23(18,21)3/h5,16-17,19-22,28-30H,6-15H2,1-4H3/t16-,17+,19-,20+,21+,22+,23-,24-,25+,26-,27-/m0/s1	RRWWOGBAGLECDQ-MOLITHMHSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@@]3([C@@]4(C)CC[C@@H]5[C@@H](CC=C6C[C@H](CC[C@]56C)O)[C@H]4C[C@]3(O)O2)O)OC1
NPC145847	2'-O-P-Hydroxybenzoyl-6'-O-Trans-Caffeoyl-8-Epiloganic Acid	(1S,4aS,6S,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	CHEMBL508253	11365823	658.19	-2.992	1.398	2.639	15.0	7.0	238.97	11.0	5.0	InChI=1S/C32H34O15/c1-14-21(35)11-18-19(29(40)41)12-44-31(25(14)18)47-32-28(46-30(42)16-4-6-17(33)7-5-16)27(39)26(38)23(45-32)13-43-24(37)9-3-15-2-8-20(34)22(36)10-15/h2-10,12,14,18,21,23,25-28,31-36,38-39H,11,13H2,1H3,(H,40,41)/b9-3+/t14-,18-,21+,23-,25-,26-,27+,28-,31+,32+/m1/s1	LCVJKCLBUJNLAY-ZLTHKTTISA-N	O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccc(cc1)O
NPC145853	CRAVBINFWZGLSC-RCUQFMMVSA-N	n.a.	n.a.	n.a.	740.36	-2.732	1.185	1.346	15.0	3.0	190.2	23.0	2.0	InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,12,17-19H,6-7,10H2,1-3H3/t12-,17-,18+,19-/m0/s1	CRAVBINFWZGLSC-RCUQFMMVSA-N	CN1CCc2cc3c(cc2[C@@H]1[C@@H]1[C@H]2C=CC(=C([C@H]2C(=O)O1)OC)OC)OCO3
NPC145858	OGYXOOJUJQIDOX-FVCAYHPDSA-N	n.a.	n.a.	5317093	662.22	-4.372	0.74	1.891	15.0	9.0	249.2	8.0	5.0	InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24+,25-,26+,27+,31-,32+/m0/s1	OGYXOOJUJQIDOX-FVCAYHPDSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)O)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC14586	MMCQRJPAMIHLQX-UHFFFAOYSA-N	n.a.	n.a.	618327	244.16	-1.564	1.454	1.854	3.0	0.0	25.24	0.0	4.0	InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2	MMCQRJPAMIHLQX-UHFFFAOYSA-N	c1cc2C3CCCN4CCCC(Cn2c(=O)c1)C34
NPC145862	BLPHPSBSZGKMLY-FUNFBVBMSA-N	n.a.	n.a.	5321963	460.39	-4.346	4.577	5.503	3.0	3.0	60.69	0.0	5.0	InChI=1S/C30H52O3/c1-25(2)19-10-14-27(5)18-30(33)17-11-20-26(3,4)24(32)13-16-29(20,7)22(30)9-8-21(27)28(19,6)15-12-23(25)31/h19-24,31-33H,8-18H2,1-7H3/t19?,20-,21?,22+,23-,24?,27-,28-,29?,30-/m0/s1	BLPHPSBSZGKMLY-FUNFBVBMSA-N	CC1(C)C2CC[C@@]3(C)C[C@]4(CC[C@H]5C(C)(C)C(CCC5(C)[C@H]4CCC3[C@@]2(C)CC[C@@H]1O)O)O
NPC145865	QJOWFYQIUZMPRY-NEBZKDRISA-N	n.a.	n.a.	14287397	252.17	-1.804	1.832	2.248	3.0	2.0	57.53	4.0	1.0	InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1	QJOWFYQIUZMPRY-NEBZKDRISA-N	CC(=CC(=O)C[C@H](C)[C@@H]1C=C[C@@](C)([C@H](C1)O)O)C
NPC145868	OABIEOPOGPOCJL-UHFFFAOYSA-N	n.a.	n.a.	5102564	214.07	-3.238	1.052	0.805	4.0	4.0	86.18	2.0	2.0	InChI=1S/C12H10N2O2/c13-11(15)9-5-7-3-1-2-4-8(7)6-10(9)12(14)16/h1-6H,(H2,13,15)(H2,14,16)	OABIEOPOGPOCJL-UHFFFAOYSA-N	c1ccc2cc(c(cc2c1)C(=N)O)C(=N)O
NPC145876	JIHQLTXNRUMMRM-IYTWNDGFSA-N	n.a.	n.a.	53493975	376.21	-1.845	1.199	1.265	8.0	4.0	125.68	11.0	2.0	InChI=1S/C18H32O8/c19-11-13-15(21)16(22)17(23)18(26-13)24-10-6-4-2-1-3-5-7-12-8-9-14(20)25-12/h12-13,15-19,21-23H,1-11H2/t12-,13-,15-,16+,17-,18-/m1/s1	JIHQLTXNRUMMRM-IYTWNDGFSA-N	C(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CCC[C@@H]1CCC(=O)O1
NPC145879	7-Oxositosterol	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one	CHEMBL254780	160608	428.37	-6.321	6.145	6.68	2.0	1.0	37.3	6.0	4.0	InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1	ICFXJOAKQGDRCT-ZIHMWMKCSA-N	CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C
NPC14588	WOKIXZBYDPTMJD-UHFFFAOYSA-N	n.a.	n.a.	5317742	354.15	-4.154	3.678	4.219	5.0	2.0	68.15	3.0	4.0	InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3	WOKIXZBYDPTMJD-UHFFFAOYSA-N	CC(=CCc1cc2c(cc1OC)OCC1(c3ccc(cc3OC21)O)O)C
NPC145883	FBSKJMQYURKNSU-TYDGEZMESA-N	n.a.	n.a.	n.a.	624.21	-2.375	0.048	0.431	15.0	9.0	245.29	11.0	4.0	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22+,23+,24-,25+,26+,27+,28+,29-/m0/s1	FBSKJMQYURKNSU-TYDGEZMESA-N	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC145885	3-(1H-Indol-3-Yl)-2-(Trimethylazaniumyl)Propanoate	3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate	CHEMBL448328	3861164	246.14	0.322	-0.998	-2.079	4.0	1.0	55.92	4.0	2.0	InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3	AOHCBEAZXHZMOR-UHFFFAOYSA-N	C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]
NPC145888	D-Dopa	(2R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate	CHEMBL211670	6989908;92222	197.07	-2.194	-0.173	-2.551	5.0	5.0	103.78	3.0	1.0	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1	WTDRDQBEARUVNC-ZCFIWIBFSA-N	OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N
NPC145895	2-Pyrrolidone	pyrrolidin-2-one	CHEMBL276849	12025	85.05	0.729	-0.554	-0.709	2.0	1.0	29.1	0.0	1.0	InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)	HNJBEVLQSNELDL-UHFFFAOYSA-N	C1CC(=NC1)O
NPC145897	NZKBZKCUTLIPCD-NSNWQYSKSA-N	n.a.	n.a.	n.a.	272.19	-1.925	0.399	0.809	3.0	0.0	32.67	0.0	4.0	InChI=1S/C17H24N2O/c1-11-8-12-10-14(20)16-13-4-7-19(2)6-3-5-17(12,16)15(9-11)18-13/h9,12-13,16H,3-8,10H2,1-2H3/t12-,13+,16+,17+/m0/s1	NZKBZKCUTLIPCD-NSNWQYSKSA-N	CC1=CC2=N[C@@H]3CCN(C)CCC[C@]42[C@@H](C1)CC(=O)[C@@H]34
NPC145900	TZPAZXJAOIWJDC-YGEZULPYSA-N	n.a.	n.a.	71719415	332.11	-0.625	-0.257	-0.529	9.0	5.0	138.07	5.0	2.0	InChI=1S/C14H20O9/c1-20-8-4-6(3-7(16)13(8)21-2)22-14-12(19)11(18)10(17)9(5-15)23-14/h3-4,9-12,14-19H,5H2,1-2H3/t9-,10-,11+,12-,14-/m1/s1	TZPAZXJAOIWJDC-YGEZULPYSA-N	COc1cc(cc(c1OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC145901	KENVUEOHDFOVNA-OJAKKHQRSA-N	n.a.	n.a.	n.a.	240.14	-2.559	-0.586	0.447	4.0	2.0	66.76	2.0	2.0	InChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/t9-,11-,12-,13-/m1/s1	KENVUEOHDFOVNA-OJAKKHQRSA-N	C[C@H](C=C[C@]1([C@]2(C)CC(=O)C[C@@]1(C)OC2)O)O
NPC145911	SBOBXVGDOAOGKL-HRESFDGDSA-N	n.a.	n.a.	10191198	254.15	-1.217	1.002	0.949	4.0	0.0	52.6	6.0	1.0	InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13+,17-14+,18-15+,22-19-,23-20-,24-21-,28-25-,29-26-,30-27-	SBOBXVGDOAOGKL-HRESFDGDSA-N	CCCC/C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C/CCCC)OC(=O)CCCCCCC/C=C\C=C/C=C/CCCC
NPC145914	Rel-Annotemoyin-1	(2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one	CHEMBL2228645	11613853	564.48	-7.07	5.113	10.712	5.0	3.0	83.06	26.0	2.0	InChI=1S/C35H64O5/c1-3-4-5-6-7-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-11-9-8-10-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1	YWTXVAUUCWGHSO-OTUMHNDOSA-N	CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O
NPC145930	PWUCIPXNTHJNJC-ZBWZWSJVSA-N	n.a.	n.a.	n.a.	608.17	-3.983	-0.201	0.227	15.0	8.0	238.2	8.0	5.0	InChI=1S/C27H34O10/c1-34-21-11-15(3-6-19(21)30)10-17-16(5-7-18(17)29)9-14-4-8-20(22(12-14)35-2)36-27-26(33)25(32)24(31)23(13-28)37-27/h3-4,6,8,11-12,16-17,23-28,30-33H,5,7,9-10,13H2,1-2H3/t16-,17-,23+,24+,25-,26+,27+/m0/s1	PWUCIPXNTHJNJC-ZBWZWSJVSA-N	COc1cc(ccc1O)C[C@H]1[C@@H](CCC1=O)Cc1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC145935	FMMBDZGNMFRGMV-RKSFUGBBSA-N	n.a.	n.a.	n.a.	945.49	-4.882	3.977	3.772	20.0	4.0	271.38	18.0	3.0	InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33)/t16-,20-,22+,23-,26+,27-/m1/s1	FMMBDZGNMFRGMV-RKSFUGBBSA-N	C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O)O
NPC145936	PEZDGSUPQGGPDV-JVPSRKDZSA-N	n.a.	n.a.	n.a.	597.33	-4.449	2.775	2.15	9.0	2.0	106.92	10.0	7.0	InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)23(36)15-24(41-4)34-21-14-20-22(40-3)16-33(38,27(31(34)35)29(42-5)30(32)34)26(21)28(20)43-25(37)13-12-19-10-8-7-9-11-19/h7-13,20-24,26-31,36,38H,6,14-18H2,1-5H3/b13-12+/t20-,21-,22+,23-,24+,26-,27+,28+,29+,30-,31-,32+,33-,34+/m1/s1	PEZDGSUPQGGPDV-JVPSRKDZSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC(=O)/C=C/c5ccccc5)([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)O)OC)OC)O
NPC14594	FQEXRDMYDXBXEO-UHFFFAOYSA-N	n.a.	n.a.	519323	152.12	-1.07	1.424	2.259	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-6,9,11H,7H2,1-3H3	FQEXRDMYDXBXEO-UHFFFAOYSA-N	CC1=CCC(C=C1)C(C)(C)O
NPC145947	HLFOGUQJVUJFJZ-AOBJLEAGSA-N	n.a.	n.a.	102589620	490.29	-2.712	1.711	4.03	7.0	4.0	116.45	5.0	4.0	InChI=1S/C53H76O19/c1-10-25(2)46(60)71-45-43(68-47(61)29-14-12-11-13-15-29)44-50(6)19-17-31(22-30(50)16-20-52(44)53(72-52)21-18-32(26(3)55)51(45,53)7)66-35-23-33(62-8)40(27(4)64-35)69-49-39(59)42(63-9)41(28(5)65-49)70-48-38(58)37(57)36(56)34(24-54)67-48/h10-15,27-28,30-45,48-49,54,56-59H,16-24H2,1-9H3/b25-10+/t27-,28-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-,40-,41-,42+,43+,44-,45-,48+,49+,50+,51+,52+,53-/m1/s1	HLFOGUQJVUJFJZ-AOBJLEAGSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]2[C@@]3(C)CC[C@@H](C[C@@H]3CC[C@]32[C@]2(CC[C@@H](C(=O)C)[C@@]12C)O3)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O)OC)OC(=O)c1ccccc1
NPC145952	GESZMTVZGWZBPW-IHIDZKKCSA-N	n.a.	n.a.	11453544	820.29	-1.189	0.395	4.493	16.0	6.0	292.08	14.0	4.0	InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1	GESZMTVZGWZBPW-IHIDZKKCSA-N	C=C1CC[C@H]2C(C)(C)[C@H](CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C)O)O
NPC145955	HKHWPATYIZTJPO-LAIIKORZSA-N	n.a.	n.a.	n.a.	546.25	-3.612	1.741	2.428	10.0	4.0	155.89	2.0	7.0	InChI=1S/C29H38O10/c1-14-7-22(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)24(15-8-23(33)36-12-15)19(31)10-28(18,26)34/h8,13-14,16-21,24-25,31,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,24+,25+,26-,27-,28+,29+/m1/s1	HKHWPATYIZTJPO-LAIIKORZSA-N	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](C[C@]45O)O)[C@]3(C[C@H]1O2)C=O)O
NPC145957	ABEPLDYBWOKMCT-PUWSOPCHSA-N	n.a.	n.a.	44258792	808.28	-4.415	0.928	0.945	19.0	11.0	308.12	10.0	6.0	InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3/t14?,15?,21?,23-,24-,25+,27?,28-,29?,30-,31?,35-,36-,37+,38-/m0/s1	ABEPLDYBWOKMCT-PUWSOPCHSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)O)oc12)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O)O)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)C
NPC145974	MPNPJQYCBQXPGW-XYOKBCDHSA-N	n.a.	n.a.	101603155	368.17	-3.665	2.028	2.009	6.0	2.0	71.03	3.0	6.0	InChI=1S/C21H24N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,14,16-17,22,24H,8-11H2,1-2H3/b12-3+/t14-,16-,17-,19-,20-,21-/m0/s1	MPNPJQYCBQXPGW-XYOKBCDHSA-N	C/C=C/1\CN2[C@H]3C[C@@H]1[C@@](CO)(C(=O)OC)[C@]14C[C@@H]2O[C@@]34Nc2ccccc12
NPC145979	(2R,3S,4S)-3Alpha-[(Beta-D-Glucopyranosyl)Oxy]Lyoniresinol	(2R,3R,4S,5S,6R)-2-[[(1S,2S,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1813178	56671845	582.23	-2.673	0.641	0.292	13.0	7.0	196.99	10.0	4.0	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19+,20+,23+,25-,26+,28+/m0/s1	PQQRNPDHSJDAGV-OOMNAYAOSA-N	OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O
NPC145980	IYPTVLFIJCXNFC-MHZLTWQESA-N	n.a.	n.a.	389057	688.36	-4.278	3.059	3.214	9.0	1.0	90.37	3.0	13.0	InChI=1S/C36H34N2O7/c1-37-13-12-24-18-32(42-4)34-35(45-31-19-26-23(17-30(31)44-34)11-14-38(2)36(26)40)33(24)27(37)15-21-5-8-25(9-6-21)43-29-16-22(20-39)7-10-28(29)41-3/h5-10,16-20,27H,11-15H2,1-4H3/t27-/m0/s1	IYPTVLFIJCXNFC-MHZLTWQESA-N	CN1CCc2cc(c3c(c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C=O)Oc1cc2c(CCN(C)C2=O)cc1O3)OC
NPC145988	ZGIGZINMAOQWLX-CYRKZOTCSA-N	n.a.	n.a.	1551479	274.12	-3.026	2.481	2.359	4.0	0.0	44.76	3.0	3.0	InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10-,16-12-	ZGIGZINMAOQWLX-CYRKZOTCSA-N	CC(=CCC/C(=C\CC/C(=C\COC(=O)C)/C)/C)C
NPC14600	Trans-N-Feruloyloctopamine	(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide	CHEMBL2036084	70681748	329.13	-3.606	1.756	1.566	6.0	4.0	99.02	7.0	2.0	InChI=1S/C18H19NO5/c1-24-17-8-2-12(10-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+	YMUNILWOTSCYLI-YCRREMRBSA-N	COc1ccc(/C=C/C(=NCC(c2ccc(cc2)O)O)O)cc1O
NPC146014	Ligupersin A	7-[[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one	CHEMBL1077718	11876038	396.19	-4.247	1.936	3.233	5.0	1.0	76.74	3.0	4.0	InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20-,22-,24+/m1/s1	HIQLOIOGTRDMIW-QSOCRCLWSA-N	CC1=CC(=O)[C@H]2[C@@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O
NPC146024	BTBAIXUKKFPJMR-VYZMXXPYSA-N	n.a.	n.a.	n.a.	682.39	-3.25	0.328	1.097	12.0	8.0	214.44	9.0	5.0	InChI=1S/C36H58O12/c1-18(19(2)39)7-10-36(31(46)48-30-28(44)27(43)26(42)23(16-37)47-30)12-11-34(5)20(14-36)21(40)13-25-32(3)15-22(41)29(45)33(4,17-38)24(32)8-9-35(25,34)6/h14,18,21-30,37-38,40-45H,7-13,15-17H2,1-6H3/t18-,21+,22+,23+,24-,25-,26+,27-,28+,29-,30-,32-,33-,34+,35+,36-/m0/s1	BTBAIXUKKFPJMR-VYZMXXPYSA-N	C[C@@H](CC[C@@]1(CC[C@]2(C)C(=C1)[C@@H](C[C@H]1[C@@]3(C)C[C@H]([C@@H]([C@@](C)(CO)[C@H]3CC[C@@]21C)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)C
NPC146025	OVMFOVNOXASTPA-PCQUSWMVSA-N	n.a.	n.a.	54171690	286.25	-3.407	3.893	5.381	3.0	2.0	57.53	15.0	0.0	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18+,21+,22-,23-,25+,26+/m1/s1	OVMFOVNOXASTPA-PCQUSWMVSA-N	c1cc(ccc1c1cc(=O)c2c(c(c(c(c2o1)[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
NPC146026	CTFFVYUINIRCHH-AEGPPILISA-N	n.a.	n.a.	23427759	274.16	-4.006	3.748	4.168	3.0	0.0	39.44	2.0	3.0	InChI=1S/C17H22O3/c1-10-7-12-8-16-13(5-6-19-16)17(3,4)14(12)9-15(10)20-11(2)18/h5-7,12,14-15H,8-9H2,1-4H3/t12-,14-,15+/m0/s1	CTFFVYUINIRCHH-AEGPPILISA-N	CC1=C[C@H]2Cc3c(cco3)C(C)(C)[C@H]2C[C@H]1OC(=O)C
NPC14603	AVJSLURJSDPDPY-TWFGXLAUSA-N	n.a.	n.a.	11968575	586.5	-0.641	5.739	12.93	4.0	3.0	77.76	30.0	1.0	InChI=1S/C41H70O13/c1-21(2)8-7-9-24(51-36-34(49)32(47)30(45)25(18-42)52-36)22-12-15-39(5)23(22)10-11-28-40(39,6)16-13-27-38(3,4)29(14-17-41(27,28)20-44)54-37-35(50)33(48)31(46)26(19-43)53-37/h8,22-37,42-50H,7,9-20H2,1-6H3/t22?,23?,24?,25-,26-,27?,28?,29?,30-,31-,32+,33+,34-,35-,36-,37+,39?,40?,41?/m1/s1	AVJSLURJSDPDPY-TWFGXLAUSA-N	CC(=CCCC(C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C(CCC12CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC146041	NPPHVVALVZAFOV-AOMKIAJQSA-N	n.a.	n.a.	n.a.	394.11	-4.275	1.908	3.298	7.0	4.0	123.66	3.0	5.0	InChI=1S/C22H18O7/c1-10-7-13-18(20(26)17-12(19(13)25)3-2-4-14(17)24)21-11(10)5-6-15(29-21)22(27,9-23)16-8-28-16/h2-4,6-7,16,23-24,27H,5,8-9H2,1H3/t16-,22-/m0/s1	NPPHVVALVZAFOV-AOMKIAJQSA-N	Cc1cc2c(C(=O)c3c(cccc3O)C2=O)c2c1CC=C([C@@](CO)([C@@H]1CO1)O)O2
NPC146043	JMUOPRSXUVOHFE-UXBLZVDNSA-N	n.a.	n.a.	6381428	344.13	-3.322	2.136	2.317	6.0	1.0	85.97	3.0	3.0	InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+	JMUOPRSXUVOHFE-UXBLZVDNSA-N	C=C(C)C(=O)OC1CC2=CC(C/C(=C/C3C1C(=C)C(=O)O3)/C)OC2=O
NPC14606	Sciadopitisin	5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one	CHEMBL208908	5281696	580.14	-5.05	2.599	6.683	10.0	3.0	148.8	6.0	6.0	InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3	YCXRBCHEOFVYEN-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC
NPC146066	SOEACRLLVZHBKW-UHFFFAOYSA-N	n.a.	n.a.	76453742	123.1	-2.13	1.215	2.115	1.0	0.0	12.36	1.0	1.0	InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3	SOEACRLLVZHBKW-UHFFFAOYSA-N	CC=CC1=NCCCC1
NPC14608	Hexyl 2-Methylbutanoate	hexyl 2-methylbutanoate	CHEMBL3561573	24838	186.16	-3.75	3.376	3.966	2.0	0.0	26.3	8.0	0.0	InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3	YUECNVSODFDKOQ-UHFFFAOYSA-N	CCCCCCOC(=O)C(C)CC
NPC146081	KGMMKUZTYZGQQY-DBXHJTGRSA-N	n.a.	n.a.	n.a.	308.2	-2.76	1.012	1.528	4.0	2.0	74.6	4.0	2.0	InChI=1S/C18H28O4/c1-11-5-8-14-17(3,13(11)7-6-12(2)19)10-9-15(20)18(14,4)16(21)22/h13-15,20H,1,5-10H2,2-4H3,(H,21,22)/t13-,14+,15+,17+,18+/m0/s1	KGMMKUZTYZGQQY-DBXHJTGRSA-N	C=C1CC[C@@H]2[C@](C)(CC[C@H]([C@]2(C)C(=O)O)O)[C@H]1CCC(=O)C
NPC146091	QVFWULSBDNLHNA-LVSLPLRBSA-N	n.a.	n.a.	102443802	291.18	-2.733	0.63	0.88	4.0	1.0	57.61	0.0	5.0	InChI=1S/C17H25NO3/c1-18-4-2-3-17-12-5-11(6-15(17)21)8-16(17,14(20)7-12)9-13(19)10-18/h11-13,19H,2-10H2,1H3/t11-,12-,13+,16-,17+/m0/s1	QVFWULSBDNLHNA-LVSLPLRBSA-N	CN1CCC[C@@]23[C@H]4C[C@@H](CC2=O)C[C@]3(C[C@H](C1)O)C(=O)C4
NPC146092	AOIXFGYGQDSQIU-QYYDMLKXSA-N	n.a.	n.a.	21633193	786.48	-3.145	2.867	2.495	14.0	10.0	239.22	10.0	7.0	InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-20(43)15-39(7)24-14-22(53-35-32(50)30(48)29(47)23(16-42)54-35)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35-,38-,39+,40+,41-/m1/s1	AOIXFGYGQDSQIU-QYYDMLKXSA-N	C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2(C)[C@@H]3C[C@@H]([C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC146095	QAXISZJBSORHRN-NFBKMPQASA-N	n.a.	n.a.	9913276	486.12	-3.794	1.455	2.62	11.0	6.0	175.37	6.0	4.0	InChI=1S/C24H22O11/c1-32-18-5-11(6-19(33-2)22(18)30)24(31)35-20-9-13-14(26)7-12(25)8-17(13)34-23(20)10-3-15(27)21(29)16(28)4-10/h3-8,20,23,25-30H,9H2,1-2H3/t20-,23-/m1/s1	QAXISZJBSORHRN-NFBKMPQASA-N	COc1cc(cc(c1O)OC)C(=O)O[C@@H]1Cc2c(cc(cc2O[C@@H]1c1cc(c(c(c1)O)O)O)O)O
NPC146103	JRVDUBFSQWHYRJ-INIZCTEOSA-N	n.a.	n.a.	480863	424.22	-3.11	4.159	6.964	5.0	2.0	68.15	4.0	4.0	InChI=1S/C26H32O5/c1-15(2)6-7-18-21(27)9-8-17(24(18)28)16-12-20-22(30-14-16)13-23-19(25(20)29-5)10-11-26(3,4)31-23/h6,8-9,13,16,27-28H,7,10-12,14H2,1-5H3/t16-/m0/s1	JRVDUBFSQWHYRJ-INIZCTEOSA-N	CC(=CCc1c(ccc([C@H]2Cc3c(cc4c(CCC(C)(C)O4)c3OC)OC2)c1O)O)C
NPC146104	UAVZCUQPBFEPKC-PMERELPUSA-O	n.a.	n.a.	639560	270.09	-3.965	2.997	3.171	4.0	2.0	66.76	4.0	2.0	InChI=1S/C37H38N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-21,30,40H,13,15-16,22H2,1-5H3/p+1/t30-/m0/s1	UAVZCUQPBFEPKC-PMERELPUSA-O	CN1=CC=C2C=C(C(=O)C(=C2C=1)Oc1cc2c(CC[NH+](C)[C@H]2Cc2ccc(cc2)Oc2cc(ccc2OC)CO)cc1OC)OC
NPC146105	DENQVEACEYIKQM-PKWAYOAASA-N	n.a.	n.a.	n.a.	287.12	-3.32	0.946	0.481	5.0	0.0	55.84	1.0	4.0	InChI=1S/C16H17NO4/c1-20-12-3-2-11-4-5-17-14(18)6-10-9-21-15(19)7-13(10)16(11,17)8-12/h2-4,7,10,12H,5-6,8-9H2,1H3/t10-,12-,16-/m0/s1	DENQVEACEYIKQM-PKWAYOAASA-N	CO[C@H]1C=CC2=CCN3C(=O)C[C@H]4COC(=O)C=C4[C@]23C1
NPC146119	HJOBXPHWOUTSLV-VRUXIHJPSA-N	n.a.	n.a.	n.a.	343.18	-2.944	3.164	2.922	5.0	1.0	51.16	3.0	3.0	InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m0/s1	HJOBXPHWOUTSLV-VRUXIHJPSA-N	COc1cc(cc2c1c(=O)c(c(c1ccc(c(c1)O)O)o2)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O)O
NPC146121	HVNYCTBEZUNSHW-JSKJCOLZSA-N	n.a.	n.a.	6326135	796.24	-2.815	0.42	1.009	20.0	7.0	292.96	18.0	5.0	InChI=1S/C36H44O20/c1-17(38)48-14-22-25(41)28(44)30(53-34-29(45)27(43)24(40)23(51-34)15-49-32(46)19-9-5-3-6-10-19)35(52-22)56-36(16-50-18(2)39)31(26(42)21(13-37)55-36)54-33(47)20-11-7-4-8-12-20/h3-12,21-31,34-35,37,40-45H,13-16H2,1-2H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,35+,36+/m1/s1	HVNYCTBEZUNSHW-JSKJCOLZSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@]1(COC(=O)C)[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1ccccc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccccc2)O1)O)O)O)O)O
NPC146122	GPIUIJXTLDGVBC-VSSVXZEDSA-N	n.a.	n.a.	n.a.	714.29	-4.506	1.744	2.905	14.0	1.0	187.26	14.0	5.0	InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,25-27,29-32,43H,15-17H2,1-9H3/t25-,26-,27-,29+,30-,31-,32+,35-,36+,37-/m1/s1	GPIUIJXTLDGVBC-VSSVXZEDSA-N	CC1=C2[C@@H]([C@H]([C@]3(C)[C@@H](C[C@H]([C@@]4(CO[C@@H]([C@H]34)[C@@]2(C[C@H]1OC(=O)C)C(C)(C)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC14613	MFLZXKVCHASCQI-DYTRAYGWSA-N	n.a.	n.a.	n.a.	374.21	-4.528	3.716	4.27	5.0	1.0	72.83	2.0	3.0	InChI=1S/C22H30O5/c1-13-6-7-16-8-9-18-19(21(16,4)5)22(25,27-20(18)24)12-14(2)11-17(10-13)26-15(3)23/h11,16-17,25H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,22-/m1/s1	MFLZXKVCHASCQI-DYTRAYGWSA-N	C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@](C/C(=C/[C@H](C1)OC(=O)C)/C)(O)OC3=O
NPC146133	QZIBYWPRLPFUFP-UHFFFAOYSA-N	n.a.	n.a.	534645	220.18	-4.399	3.667	3.474	1.0	1.0	20.23	0.0	4.0	InChI=1S/C15H24O/c1-10-12(16)8-11-9-15(10)13(2,3)6-5-7-14(11,15)4/h11-12,16H,1,5-9H2,2-4H3	QZIBYWPRLPFUFP-UHFFFAOYSA-N	C=C1C(CC2CC31C(C)(C)CCCC23C)O
NPC146134	Br-Xanthone A	n.a.	CHEMBL517938	13964005	396.16	-3.736	3.503	5.879	6.0	2.0	89.13	0.0	5.0	InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3	QFURCBFEIGTKCW-UHFFFAOYSA-N	Oc1cc2oc3cc4OC(C)(C)CCc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O
NPC146137	BQTHAHCFODJOGN-BHNCTZQBSA-N	n.a.	n.a.	46210166	306.26	-4.05	3.642	4.162	2.0	2.0	40.46	2.0	4.0	InChI=1S/C20H34O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h14-17,21-22H,3-13H2,1-2H3/t14-,15+,16-,17+,18+,19-,20+/m1/s1	BQTHAHCFODJOGN-BHNCTZQBSA-N	C[C@]1(CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]23)[C@@H](C1)CO)CO
NPC146142	CECREIRZLPLYDM-UHFFFAOYSA-N	n.a.	n.a.	238792	290.26	-5.62	4.559	5.255	1.0	1.0	20.23	4.0	2.0	InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3	CECREIRZLPLYDM-UHFFFAOYSA-N	C=CC(C)(CCC1C(=C)CCC2C(C)(C)CCCC12C)O
NPC146143	PCFMECNNYYMDRS-IKCGKSHESA-N	n.a.	n.a.	n.a.	848.46	-4.507	2.911	4.175	15.0	3.0	218.49	23.0	4.0	InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30+,31-,32-,33+,36-,37-,42+,43+,44-,45-/m1/s1	PCFMECNNYYMDRS-IKCGKSHESA-N	C=C1CC[C@@H]2[C@@](C)(CCC[C@]2(C)[C@H]1CO[C@H]([C@@H](CC(=O)O)C(=O)OC[C@]1(C)CCC[C@]2(C)[C@H](CO[C@H]([C@@H](CC(=O)O)C(=O)OC)C(=O)OC)C(=C)CC[C@@H]12)C(=O)OC)CO
NPC146151	FLJVCTAWIDPKTG-PWNZVWSESA-N	n.a.	n.a.	11299797	254.19	-1.746	2.403	1.636	3.0	3.0	60.69	2.0	2.0	InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3/t11-,12-,13-,15+/m0/s1	FLJVCTAWIDPKTG-PWNZVWSESA-N	CC1(C)[C@@H]2CC=C(CO)[C@H](CO)[C@@]2(C)CC[C@@H]1O
NPC14616	UOIDSHLWVQPEPZ-WPTLJMNASA-N	n.a.	n.a.	10885941	530.2	-2.058	0.289	1.138	13.0	7.0	204.83	11.0	3.0	InChI=1S/C24H34O13/c1-3-12(2)36-22-20(30)19(29)18(28)16(37-22)9-33-23-21(31)24(32,11-35-23)10-34-17(27)7-5-13-4-6-14(25)15(26)8-13/h4-8,12,16,18-23,25-26,28-32H,3,9-11H2,1-2H3/b7-5+/t12-,16+,18+,19-,20+,21-,22+,23+,24+/m0/s1	UOIDSHLWVQPEPZ-WPTLJMNASA-N	CC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](COC(=O)/C=C/c3ccc(c(c3)O)O)(CO2)O)O)O1)O)O)O
NPC146165	Acerosin	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxychromen-4-one	CHEMBL3314497	177696	360.08	-3.905	2.164	2.778	8.0	3.0	118.59	4.0	3.0	InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3	BTMNGQCCCWTUQH-UHFFFAOYSA-N	COc1ccc(cc1O)c1cc(=O)c2c(c(c(c(c2o1)OC)O)OC)O
NPC14617	Glycyrrhizinate Dipotassium	dipotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate	CHEMBL1923952	656852;73415794	820.39	-2.289	0.087	0.737	16.0	6.0	272.7	7.0	7.0	InChI=1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1	BIVBRWYINDPWKA-VLQRKCJKSA-L	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O1)O)O)O.[K+].[K+]
NPC146170	MXJMQPDZBSPQBW-HIQRJBJLSA-N	n.a.	n.a.	21604187	310.12	-5.215	2.484	2.927	4.0	1.0	67.51	1.0	4.0	InChI=1S/C30H46O4/c1-17(2)23-19(31)16-30(25(33)34)15-14-28(6)18(24(23)30)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h18,20-24,32H,1,8-16H2,2-7H3,(H,33,34)/t18-,20+,21-,22+,23-,24+,27+,28-,29-,30-/m1/s1	MXJMQPDZBSPQBW-HIQRJBJLSA-N	C=C(C)[C@@H]1C(=O)C[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]12)C(=O)O
NPC146172	CIAYHFKPPZTYHH-DUGVUEAASA-N	n.a.	n.a.	n.a.	574.4	-4.847	5.767	7.755	4.0	1.0	63.6	4.0	6.0	InChI=1S/C38H54O4/c1-23-15-20-38(33(40)41)22-21-36(7)28(32(38)24(23)2)13-14-30-35(6)18-17-31(34(4,5)29(35)16-19-37(30,36)8)42-27-11-9-26(10-12-27)25(3)39/h9-13,23-24,29-32H,14-22H2,1-8H3,(H,40,41)/t23-,24+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1	CIAYHFKPPZTYHH-DUGVUEAASA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)Oc3ccc(cc3)C(=O)C)[C@@H]2[C@H]1C)C(=O)O
NPC146188	ZLMMCVKSRGCZAX-IXHJRKEVSA-N	n.a.	CHEMBL498877	44559541	512.35	-6.128	4.143	5.469	5.0	1.0	68.29	2.0	7.0	InChI=1S/C32H48O5/c1-17(33)35-26-32-14-10-18-29(6,20(32)15-27(2,3)22(16-32)36-26)12-9-19-30(7)13-11-21(34)28(4,5)24(30)23-25(37-23)31(18,19)8/h10,19-26,34H,9,11-16H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,26+,29-,30-,31+,32-/m1/s1	ZLMMCVKSRGCZAX-IXHJRKEVSA-N	CC(=O)O[C@H]1O[C@H]2C[C@]31CC=C1[C@@]([C@@H]3CC2(C)C)(C)CC[C@H]2[C@@]1(C)[C@@H]1O[C@@H]1[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O
NPC146197	ZQPPMHVWECSIRJ-FGFBQCSHSA-N	n.a.	n.a.	13011408	284.27	-4.305	3.334	6.072	2.0	1.0	37.3	15.0	0.0	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i9D,10D	ZQPPMHVWECSIRJ-FGFBQCSHSA-N	CCCCCCCC/C(=C(\CCCCCCCC(=O)O)/[2H])/[2H]
NPC146218	SRWJAXVAWDYXPA-QAEMDXJOSA-N	n.a.	n.a.	13990882	560.42	-4.593	6.636	9.83	3.0	2.0	49.69	17.0	1.0	InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)60-41(16-2-5-21(48)25(52)8-16)39(58)37(33)34-28(55)13-29(56)35-38-36-32(62-45(44(38)59,63-43(34)35)17-3-6-22(49)26(53)9-17)14-23(50)19-12-30(57)40(61-42(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38-,39-,40-,41-,44-,45-/m1/s1	SRWJAXVAWDYXPA-QAEMDXJOSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc3c([C@H]4c5c(cc(c([C@H]6c7c(cc(cc7O[C@H](c7ccc(c(c7)O)O)[C@@H]6O)O)O)c5O[C@](c5ccc(c(c5)O)O)([C@@H]4O)O3)O)O)c2O1)O)O)O)O
NPC14622	(3S)-6,7-Dimethoxy-3-(6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One	(3S)-6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one	CHEMBL462731	371942	383.14	-4.389	2.87	2.483	7.0	0.0	66.46	3.0	5.0	InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18?,19-/m0/s1	JZUTXVTYJDCMDU-GGYWPGCISA-N	CN1CCc2cc3c(cc2C1[C@@H]1c2ccc(c(c2C(=O)O1)OC)OC)OCO3
NPC146221	IXZHDDUFQVXHIL-JBKCZWDVSA-N	n.a.	n.a.	12186697	400.22	-4.305	3.386	3.457	5.0	2.0	83.2	1.0	6.0	InChI=1S/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15+,16+,17-,19+,20+,21-,22+,23-,24-/m1/s1	IXZHDDUFQVXHIL-JBKCZWDVSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H]([C@@H]3[C@]12O3)O)O
NPC146222	HYWYNBKAWUIHFN-NOLXPYPPSA-N	n.a.	n.a.	71544999	623.3	-4.55	1.973	3.851	9.0	0.0	88.62	2.0	12.0	InChI=1S/C37H41N3O6/c41-31-12-19-11-23(27-17-35(19,44-31)28-5-1-2-8-39(27)28)33-25-14-22(26-18-37(25,46-34(33)43)30-7-4-10-40(26)30)21-13-20-16-36(24(21)15-32(42)45-36)29-6-3-9-38(20)29/h12-13,15,20,22-23,26-30H,1-11,14,16-18H2/t20-,22+,23-,26+,27-,28-,29-,30-,35-,36+,37+/m1/s1	HYWYNBKAWUIHFN-NOLXPYPPSA-N	C1CCN2[C@@H]3C[C@@]4(C(=CC(=O)O4)C[C@H]3C3=C4C[C@@H](C5=C[C@@H]6C[C@]7(C5=CC(=O)O7)[C@H]5CCCN65)[C@@H]5C[C@]4([C@H]4CCCN54)OC3=O)[C@H]2C1
NPC146239	GRLNXWQUZPCPMW-WZJJBXMRSA-N	n.a.	CHEMBL3581590	46216848	586.37	-5.722	5.787	8.329	5.0	1.0	80.67	10.0	4.0	InChI=1S/C38H50O5/c1-24(2)14-13-21-36(9)28(19-17-25(3)4)22-37-23-30(35(7,8)42)43-33(37)29(20-18-26(5)6)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-18,28,30,42H,13,19-23H2,1-9H3/t28-,30-,36+,37-,38-/m0/s1	GRLNXWQUZPCPMW-WZJJBXMRSA-N	CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@@]1(C(=O)C(=C3O[C@@H](C2)C(O)(C)C)CC=C(C)C)C(=O)c1ccccc1)C
NPC146244	DVVATNQISMINCX-YTXTXJHMSA-N	n.a.	n.a.	5283329	124.09	-1.305	0.956	1.582	1.0	0.0	17.07	4.0	0.0	InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+	DVVATNQISMINCX-YTXTXJHMSA-N	CCC/C=C/C=C/C=O
NPC146249	ZXSXDAJQZZFAON-FQEVSTJZSA-N	n.a.	n.a.	124355950	422.17	-3.358	2.807	4.992	6.0	4.0	111.13	6.0	3.0	InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)25-21(23(17)29)24(30)19(12-31-25)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3/t20-/m0/s1	ZXSXDAJQZZFAON-FQEVSTJZSA-N	CC(=CCc1c(c(C[C@@H](C(=C)C)O)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O)C
NPC146250	MCDZFXUBXCHZCF-UHFFFAOYSA-N	n.a.	n.a.	5319805	151.98	-4.142	2.389	1.634	0.0	0.0	0.0	0.0	1.0	InChI=1S/C4H8S3/c1-4-2-3-5-7-6-4/h4H,2-3H2,1H3	MCDZFXUBXCHZCF-UHFFFAOYSA-N	CC1CCSSS1
NPC146264	SEMYGVLEPLMRRC-CYBMUJFWSA-N	n.a.	n.a.	157110	325.13	-2.254	2.649	2.684	5.0	1.0	51.16	1.0	5.0	InChI=1S/C19H19NO4/c1-20-6-5-10-7-15-19(24-9-23-15)17-11-3-4-14(21)18(22-2)12(11)8-13(20)16(10)17/h3-4,7,13,21H,5-6,8-9H2,1-2H3/t13-/m1/s1	SEMYGVLEPLMRRC-CYBMUJFWSA-N	CN1CCc2cc3c(c4-c5ccc(c(c5C[C@@H]1c24)OC)O)OCO3
NPC146269	VQDSDYULHIDXKS-UHFFFAOYSA-N	n.a.	n.a.	582313	186.14	-4.93	4.176	4.521	0.0	0.0	0.0	4.0	1.0	InChI=1S/C14H18/c1-5-11(3)13-9-7-8-10-14(13)12(4)6-2/h5-12H,1-2H2,3-4H3	VQDSDYULHIDXKS-UHFFFAOYSA-N	C=CC(C)c1ccccc1C(C)C=C
NPC146277	QRWMZZNSGRCHHG-SCEVIUHRSA-N	n.a.	CHEMBL445715	n.a.	588.18	-3.662	1.423	2.795	13.0	5.0	198.51	13.0	3.0	InChI=1S/C29H32O13/c1-4-40-28(36)29(37)14-22(41-24(32)9-6-16-5-8-18(30)19(31)11-16)27(35)23(15-29)42-25(33)10-7-17-12-20(38-2)26(34)21(13-17)39-3/h5-13,22-23,27,30-31,34-35,37H,4,14-15H2,1-3H3/b9-6+,10-7+/t22-,23-,27+,29-/m1/s1	QRWMZZNSGRCHHG-SCEVIUHRSA-N	CCOC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O
NPC14628	NDLHNPWBQHGKFY-IAROGAJJSA-N	n.a.	n.a.	n.a.	418.11	-4.133	2.953	3.614	7.0	3.0	121.13	6.0	3.0	InChI=1S/C24H18O7/c1-2-3-4-5-18(27)31-24-20(15-8-12-17(26)13-9-15)22(29)21(28)19(23(24)30)14-6-10-16(25)11-7-14/h2-13,25-26,28H,1H3/b3-2+,5-4-	NDLHNPWBQHGKFY-IAROGAJJSA-N	C/C=C/C=C\C(=O)OC1=C(c2ccc(cc2)O)C(=O)C(=C(c2ccc(cc2)O)C1=O)O
NPC146280	YCILLHFFVLLMRC-MIAPNZHBSA-N	n.a.	CHEMBL2375792	73350379	652.43	-3.744	4.55	6.254	7.0	2.0	110.13	19.0	4.0	InChI=1S/C40H60O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h11-12,14-15,23,25,28,31-33,36-37,44-45H,7-10,13,16-22,24,26H2,1-6H3/b12-11-,15-14-/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1	YCILLHFFVLLMRC-MIAPNZHBSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@@]3([C@@H]([C@@H](C)[C@@]2([C@@H]2C=C(C)C(=O)[C@@H]2C1)O)O)OC(=O)C
NPC146289	Acetaldehyde	acetaldehyde	CHEMBL170365	177	44.03	1.064	-0.235	-0.466	1.0	0.0	17.07	0.0	0.0	InChI=1S/C2H4O/c1-2-3/h2H,1H3	IKHGUXGNUITLKF-UHFFFAOYSA-N	CC=O
NPC146290	IRYUSEHMFJVVIB-MBFQBLCKSA-N	n.a.	n.a.	n.a.	572.19	-3.058	2.223	3.232	12.0	6.0	200.28	13.0	3.0	InChI=1S/C29H32O12/c1-2-3-12-39-28(37)29(38)15-23(40-25(34)10-6-17-4-8-19(30)21(32)13-17)27(36)24(16-29)41-26(35)11-7-18-5-9-20(31)22(33)14-18/h4-11,13-14,23-24,27,30-33,36,38H,2-3,12,15-16H2,1H3/b10-6+,11-7+/t23-,24+,27?,29?	IRYUSEHMFJVVIB-MBFQBLCKSA-N	CCCCOC(=O)C1(C[C@@H](C([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O
NPC14630	Sapinmusaponin H	(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL508891	11527893	778.49	-4.961	4.406	5.585	12.0	6.0	176.76	8.0	7.0	InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)52-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)54-39-36(34(48)32(46)28(20-44)53-39)55-38-35(49)33(47)31(45)22(3)51-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,41+,42-,43+/m0/s1	QABIGJHPRPUDJG-JGVJPURZSA-N	CC(=C[C@@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)[C@H](OC)O1)C
NPC146307	JWRKPEJCBVTRCT-PXSQTBGRSA-N	n.a.	n.a.	10951829	556.23	-4.114	2.089	3.051	10.0	1.0	134.66	8.0	5.0	InChI=1S/C30H36O10/c1-15(31)19-12-22-29(6)21(13-23(37-16(2)32)30(22)36-14-20(19)40-30)28(4,5)25(34)24(38-17(3)33)26(29)39-27(35)18-10-8-7-9-11-18/h7-12,20-26,34H,13-14H2,1-6H3/t20-,21+,22-,23-,24+,25-,26+,29+,30+/m1/s1	JWRKPEJCBVTRCT-PXSQTBGRSA-N	CC(=O)C1=C[C@@H]2[C@]3(C)[C@@H](C[C@H]([C@@]42OC[C@H]1O4)OC(=O)C)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)c1ccccc1)OC(=O)C)O
NPC146310	Daphnetoxin	n.a.	CHEMBL2023369	119454	482.19	-4.056	2.09	2.655	8.0	3.0	117.98	3.0	7.0	InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1	LGEROVMQYFTBDI-FFIGBMOQSA-N	OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1
NPC146316	2-Methylfuran	2-methylfuran	CHEMBL1445555	10797	82.04	-1.324	1.518	1.681	1.0	0.0	13.14	0.0	1.0	InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3	VQKFNUFAXTZWDK-UHFFFAOYSA-N	Cc1ccco1
NPC146319	UZVALMFEKMFXEX-VSMATSSMSA-N	n.a.	n.a.	102465295	347.25	-3.581	1.697	1.689	4.0	3.0	63.93	1.0	7.0	InChI=1S/C21H33NO3/c1-18-5-3-6-20-14(18)9-13(16(20)22(2)10-18)19-7-4-12(8-15(19)20)21(25,11-23)17(19)24/h12-17,23-25H,3-11H2,1-2H3/t12-,13?,14+,15+,16?,17-,18-,19-,20-,21-/m0/s1	UZVALMFEKMFXEX-VSMATSSMSA-N	C[C@]12CCC[C@]34[C@@H]2CC(C4N(C)C1)[C@@]12CC[C@@H](C[C@@H]31)[C@@](CO)([C@H]2O)O
NPC14634	Rabdocoetsin C	n.a.	CHEMBL517266	44559705	348.19	-3.594	1.694	1.644	5.0	3.0	86.99	0.0	6.0	InChI=1S/C20H28O5/c1-10-11-6-12(21)15-18-9-25-20(24,19(15,7-11)16(10)23)8-13(18)17(2,3)5-4-14(18)22/h11-15,21-22,24H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,18+,19+,20+/m1/s1	LHWIBAFYDZHDSL-TXWJGPDJSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@@]45CO[C@@](C[C@@H]4C(C)(C)CC[C@@H]5O)([C@]3(C2)C1=O)O)O
NPC146341	UQFKAQNXJTZJAU-RZOYPLJHSA-N	n.a.	n.a.	164440	662.22	-3.613	1.86	4.4	15.0	5.0	232.65	0.0	3.0	InChI=1S/C32H38O15/c1-15-5-19-9-21(33)11-24(36)29(19)31(41)46-17(3)7-26(38)43-14-23(35)13-28(40)45-16(2)6-20-10-22(34)12-25(37)30(20)32(42)47-18(4)8-27(39)44-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16-,17-,18-,23+/m1/s1	UQFKAQNXJTZJAU-RZOYPLJHSA-N	C[C@@H]1Cc2cc(cc(c2C(=O)O[C@H](C)CC(=O)OC[C@H](CC(=O)O[C@H](C)Cc2cc(cc(c2C(=O)O[C@H](C)CC(=O)O1)O)O)O)O)O
NPC146351	Benzoic Acid 1-(3-Methyl)Butyl Ester	3-methylbutyl benzoate	CHEMBL2260711	7193	192.12	-3.979	4.157	3.793	2.0	0.0	26.3	5.0	1.0	InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3	MLLAPOCBLWUFAP-UHFFFAOYSA-N	CC(C)CCOC(=O)c1ccccc1
NPC146355	(-)-3,3'-Bisdemethylpinoresinol	4-[(3R,3aS,6R,6aS)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol	CHEMBL227187	24992964	330.11	-3.256	2.253	1.852	6.0	4.0	99.38	2.0	4.0	InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m1/s1	OQSOTSIYXPYTRE-VVDPLQPHSA-N	c1cc(c(cc1[C@H]1[C@@H]2CO[C@@H](c3ccc(c(c3)O)O)[C@@H]2CO1)O)O
NPC14636	ANFPZVLMCDTRDI-UHFFFAOYSA-N	n.a.	n.a.	102509857	306.04	-3.432	1.428	1.365	8.0	3.0	130.34	3.0	3.0	InChI=1S/C14H10O8/c1-20-9(16)3-5-7-4-21-13(18)6-2-8(15)11(17)12(10(6)7)22-14(5)19/h2,15,17H,3-4H2,1H3	ANFPZVLMCDTRDI-UHFFFAOYSA-N	COC(=O)Cc1c2COC(=O)c3cc(c(c(c23)oc1=O)O)O
NPC146370	5-Hydroxyoxindole	5-hydroxy-1,3-dihydroindol-2-one	CHEMBL3093623	76955	149.05	-2.422	1.606	1.382	3.0	3.0	56.25	0.0	2.0	InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)	ZGTUSQAQXWSMDW-UHFFFAOYSA-N	c1cc2c(cc1O)CC(=O)N2
NPC146373	Anabasine	3-[(2S)-piperidin-2-yl]pyridine	CHEMBL1526229	205586	162.12	0.82	0.931	0.557	2.0	1.0	24.92	1.0	2.0	InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1	MTXSIJUGVMTTMU-JTQLQIEISA-N	C1CC[C@H](NC1)c1cccnc1
NPC146374	OKOVXNDIKBDKAA-OIAFWOJHSA-N	n.a.	n.a.	53486399	836.31	-3.174	0.45	0.939	19.0	11.0	308.12	12.0	6.0	InChI=1S/C40H52O19/c1-15(2)5-10-20-22(55-23-11-18(13-41)27(45)31(49)28(23)46)12-21(43)25-30(48)37(35(57-36(20)25)17-6-8-19(53-4)9-7-17)58-40-38(33(51)26(44)16(3)54-40)59-39-34(52)32(50)29(47)24(14-42)56-39/h5-9,12,16,18,23-24,26-29,31-34,38-47,49-52H,10-11,13-14H2,1-4H3/t16-,18+,23+,24+,26-,27+,28-,29+,31-,32-,33+,34+,38+,39-,40-/m0/s1	OKOVXNDIKBDKAA-OIAFWOJHSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
NPC146376	2-Hydroxy-5-Methoxy-3-Octadecylcyclohexa-2,5-Diene-1,4-Dione	2-hydroxy-5-methoxy-3-octadecylcyclohexa-2,5-diene-1,4-dione	CHEMBL1975424	127797	406.31	-4.177	4.43	8.384	4.0	3.0	69.92	17.0	1.0	InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3	VOJSRSKBOJBZEK-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
NPC146386	KQQLXTPDBGDRPL-SRVKXCTJSA-N	n.a.	n.a.	n.a.	266.16	-1.421	3.305	2.298	4.0	1.0	63.6	9.0	0.0	InChI=1S/C12H26O4S/c1-5-6-10(2)7-11(3)8-12(4)9-16-17(13,14)15/h10-12H,5-9H2,1-4H3,(H,13,14,15)/t10-,11-,12-/m0/s1	KQQLXTPDBGDRPL-SRVKXCTJSA-N	CCC[C@H](C)C[C@H](C)C[C@H](C)COS(=O)(=O)O
NPC146388	Kamolonol	7-[[(1R,2R,4R,4aS,5R,8aS)-4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one	CHEMBL1077965	46883037	398.21	-4.355	3.253	3.307	5.0	1.0	76.74	3.0	4.0	InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3/t14-,15+,20+,21-,23-,24-/m1/s1	XYUJBOZUFFMPGO-ZWJXAUIJSA-N	C[C@@H]1C[C@H]([C@]2(C)[C@@H](C)C(=O)CC[C@H]2[C@]1(C)COc1ccc2ccc(=O)oc2c1)O
NPC1464	Scholaricine	n.a.	CHEMBL1651108	50900051	356.17	-2.565	1.288	1.36	6.0	2.0	82.36	3.0	5.0	InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1	GNCUCBQZLQLSOF-IGWMUPSQSA-N	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@@H](CN2CC4)[C@@H](O)C)cccc3O
NPC146410	MWZZGEICVXRRSD-TUVASFSCSA-N	n.a.	n.a.	15765551	264.14	-4.203	1.54	1.551	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H20O4/c1-9-5-4-6-13(3)7-8-14(17)10(2)11(16)19-12(14)15(9,13)18/h12,17-18H,1-2,4-8H2,3H3/t12-,13-,14-,15+/m1/s1	MWZZGEICVXRRSD-TUVASFSCSA-N	C=C1CCC[C@]2(C)CC[C@]3(C(=C)C(=O)O[C@H]3[C@@]12O)O
NPC146413	VEBYYFUMPFKKJB-UHFFFAOYSA-N	n.a.	n.a.	44257585	508.19	-2.862	0.458	1.732	11.0	5.0	180.05	11.0	3.0	InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)19)15-7-11(18)10-6-17(22-2)13(20)8-16(10)23-15/h3-8,19-20H,1-2H3	VEBYYFUMPFKKJB-UHFFFAOYSA-N	COc1ccc(cc1O)c1cc(=O)c2cc(c(cc2o1)O)OC
NPC146414	YFGQJKBUXPKSAW-UHFFFAOYSA-N	n.a.	n.a.	407582	968.5	-3.25	3.162	2.207	19.0	8.0	275.12	12.0	9.0	InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3	YFGQJKBUXPKSAW-UHFFFAOYSA-N	CC1C(C(CC(O1)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1)O)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)OC1C(C(C(C(CO)O1)O)O)O)OC(=O)C)O
NPC146416	UOEIVDDCFOUBGB-JTQLQIEISA-N	n.a.	n.a.	n.a.	258.13	-4.121	2.975	3.78	3.0	2.0	57.53	4.0	2.0	InChI=1S/C16H18O3/c1-10(9-17)8-15(18)14-7-6-12-11(2)4-3-5-13(12)16(14)19/h3-7,10,17,19H,8-9H2,1-2H3/t10-/m0/s1	UOEIVDDCFOUBGB-JTQLQIEISA-N	C[C@@H](CC(=O)c1ccc2c(C)cccc2c1O)CO
NPC146418	Koniamborine	7-methoxy-5-methylpyrano[3,2-b]indol-4-one	CHEMBL486605	11345225	229.07	-3.266	2.63	2.176	4.0	0.0	44.37	1.0	3.0	InChI=1S/C13H11NO3/c1-14-10-7-8(16-2)3-4-9(10)13-12(14)11(15)5-6-17-13/h3-7H,1-2H3	MHWZBYSZMPRYHU-UHFFFAOYSA-N	Cn1c2cc(ccc2c2c1c(=O)cco2)OC
NPC146422	Dopamine	4-(2-aminoethyl)benzene-1,2-diol	CHEMBL59	681	153.08	-0.879	-0.108	-0.455	3.0	4.0	66.48	2.0	1.0	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	VYFYYTLLBUKUHU-UHFFFAOYSA-N	NCCc1ccc(c(c1)O)O
NPC146431	HSIIGHDIPGINSY-UMBCFTMUSA-N	n.a.	n.a.	21626693	898.53	-4.025	2.891	2.946	16.0	10.0	257.68	8.0	8.0	InChI=1S/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H3/t22-,24-,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39-,40-,41-,43+,44-,45+,46+,47+/m0/s1	HSIIGHDIPGINSY-UMBCFTMUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)C[C@H]([C@]4(C)CC[C@@]32C)O)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC146432	Javanicolide E	n.a.	CHEMBL2037041	70686049	522.21	-2.455	-0.038	1.222	11.0	3.0	165.89	5.0	5.0	InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,11-12,14,16-21,29-31H,7-9H2,1-5H3/t11-,12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1	BVRDRHRMMWTKQW-VXNVDJCPSA-N	CC(=CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)CC(=O)[C@@H]([C@@H](C)[C@@H]2C[C@H]3OC1=O)O)O)O)C(=O)OC)C
NPC146439	VNXFGKATJSGRMH-RTJJELJFSA-N	n.a.	n.a.	10439581	684.26	-3.241	-0.136	0.681	16.0	6.0	245.04	9.0	6.0	InChI=1S/C32H44O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h11,13,15-16,18-21,23-26,28,33,36-40H,6-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23?,24+,25+,26-,28-,30-,31?,32+/m0/s1	VNXFGKATJSGRMH-RTJJELJFSA-N	CC(C)CC(=O)OC1[C@@H]2C34CO[C@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)CC(=O)C(=C(C)[C@@H]2C[C@H]3OC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC
NPC146443	MPCAJMNYNOGXPB-UHFFFAOYSA-N	n.a.	n.a.	219984	220.18	-4.76	3.832	4.078	1.0	0.0	12.53	0.0	4.0	InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2	MPCAJMNYNOGXPB-UHFFFAOYSA-N	C(C1C(C(C(CO1)O)O)O)O
NPC146445	PQLIXHHFGPDXGQ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	474.37	-5.647	4.261	10.286	4.0	2.0	66.76	23.0	1.0	InChI=1S/C30H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(33)24-22-27-21-23-28(31)29(32)26-27/h21-24,26,31-32H,2-20,25H2,1H3	PQLIXHHFGPDXGQ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)O)O
NPC146456	Antiaroside R	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate	CHEMBL2419861	73352257	582.27	-2.843	-0.057	0.081	12.0	8.0	210.51	5.0	6.0	InChI=1S/C29H42O12/c1-26-6-3-17-18(29(26,38)9-5-16(26)14-10-20(32)39-13-14)4-7-27(37)11-15(31)2-8-28(17,27)25(36)41-24-23(35)22(34)21(33)19(12-30)40-24/h10,15-19,21-24,30-31,33-35,37-38H,2-9,11-13H2,1H3/t15-,16+,17-,18+,19+,21+,22-,23+,24-,26+,27-,28+,29-/m0/s1	YUTGBJOKGUMFPZ-GFNZSKBBSA-N	C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(C[C@H](CC[C@]34C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O
NPC146462	DQWPTGWKPLXJKS-FYKRIVIYSA-N	n.a.	n.a.	n.a.	428.29	-5.115	3.822	4.074	4.0	1.0	55.76	0.0	6.0	InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29/h11,15-16,18-20,22-24,28H,5-10,12-14H2,1-4H3/t15-,16-,18+,19+,20+,22+,23+,24-,25-,26-,27+/m0/s1	DQWPTGWKPLXJKS-FYKRIVIYSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@@H](C[C@@H]4[C@H]5[C@@H](CC[C@]34C)[C@@]3(C)CC[C@H](C=C3CC5=O)O)O2)OC1
NPC146472	PINCERXQILXQIT-UHFFFAOYSA-N	n.a.	n.a.	71388550	241.09	-3.542	1.59	1.672	5.0	3.0	81.0	2.0	3.0	InChI=1S/C13H11N3O2/c1-18-7-2-3-8-9-4-5-15-12(13(14)17)11(9)16-10(8)6-7/h2-6,16H,1H3,(H2,14,17)	PINCERXQILXQIT-UHFFFAOYSA-N	COc1ccc2c3ccnc(c3[nH]c2c1)C(=N)O
NPC146479	PVTQSROCPUXIGT-SAOYRWCPSA-N	n.a.	n.a.	n.a.	522.21	-2.758	1.269	0.664	11.0	6.0	167.53	9.0	4.0	InChI=1S/C26H34O11/c1-33-19-8-13(3-5-17(19)28)7-15-11-35-25(14-4-6-18(29)20(9-14)34-2)16(15)12-36-26-24(32)23(31)22(30)21(10-27)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21+,22+,23-,24+,25+,26+/m0/s1	PVTQSROCPUXIGT-SAOYRWCPSA-N	COc1cc(ccc1O)C[C@H]1CO[C@H](c2ccc(c(c2)OC)O)[C@H]1CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC146480	YNBYFOIDLBTOMW-GAUCUVGKSA-N	n.a.	n.a.	11968558	754.49	-4.362	3.707	3.368	12.0	8.0	198.76	9.0	6.0	InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27?,28?,29?,30+,31-,32+,33-,34-,35+,36+,38?,39?,40?,41?/m1/s1	YNBYFOIDLBTOMW-GAUCUVGKSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC146493	RDKANLLZYLEUHR-UMLCDBMNSA-N	n.a.	n.a.	5315715	442.34	-5.159	4.294	4.824	3.0	2.0	57.53	0.0	5.0	InChI=1S/C29H46O3/c1-25(2)15-18-17(21(31)16-25)8-12-28(6)19(18)14-20(30)24-27(5)11-10-23(32)26(3,4)22(27)9-13-29(24,28)7/h17,21-24,31-32H,8-16H2,1-7H3/t17?,21-,22?,23+,24?,27+,28?,29-/m1/s1	RDKANLLZYLEUHR-UMLCDBMNSA-N	CC1(C)CC2=C3CC(=O)C4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]4(C)C3(C)CCC2[C@@H](C1)O)O
NPC146511	QEOHJVNDENHRCH-VQCYPWCPSA-N	n.a.	n.a.	15241420	170.13	-1.039	1.24	1.061	2.0	2.0	40.46	4.0	0.0	InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+/t10-/m1/s1	QEOHJVNDENHRCH-VQCYPWCPSA-N	C=C[C@](C)(C/C=C/C(C)(C)O)O
NPC146513	YJVMDLQSCPBESM-ZWVUMCSJSA-N	n.a.	n.a.	11134256	456.36	-5.293	4.467	5.552	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21?,22?,23+,27+,28-,29-,30-/m1/s1	YJVMDLQSCPBESM-ZWVUMCSJSA-N	CC1(C)CC[C@@]2(CO)[C@H](C1)C1=CCC3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2=O)O
NPC146522	XNMPFDIYAMOYRM-UHFFFAOYSA-N	n.a.	n.a.	176983	532.31	-1.455	3.567	2.797	8.0	5.0	144.52	7.0	4.0	InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3	XNMPFDIYAMOYRM-UHFFFAOYSA-N	C=C(C)C1=CC=C(C)CC1
NPC146524	HMGCTPMQYVGXSC-SNAWJCMRSA-N	n.a.	n.a.	6443783	338.1	-1.632	0.245	0.617	8.0	5.0	144.52	5.0	2.0	InChI=1S/C19H18O3/c1-4-5-13-6-9-17-15(10-13)12(2)19(22-17)14-7-8-16(20)18(11-14)21-3/h4-11,20H,1-3H3/b5-4+	HMGCTPMQYVGXSC-SNAWJCMRSA-N	C/C=C/c1ccc2c(c1)c(C)c(c1ccc(c(c1)OC)O)o2
NPC146527	DRIPWQOGMJYOPU-UHFFFAOYSA-N	n.a.	n.a.	101666683	338.15	-4.671	4.496	5.261	4.0	1.0	47.92	2.0	4.0	InChI=1S/C21H22O4/c1-21(2)7-6-13-8-14-9-15(12-24-19(14)11-20(13)25-21)17-5-4-16(23-3)10-18(17)22/h4-8,10-11,15,22H,9,12H2,1-3H3	DRIPWQOGMJYOPU-UHFFFAOYSA-N	CC1(C)C=Cc2cc3CC(COc3cc2O1)c1ccc(cc1O)OC
NPC146535	QPSYZJDGMPQMSV-UHFFFAOYSA-N	n.a.	n.a.	14440539	348.23	-4.168	4.031	4.261	4.0	1.0	63.6	14.0	1.0	InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,24H,3-11,13,16H2,1-2H3	QPSYZJDGMPQMSV-UHFFFAOYSA-N	CCCCCCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)O
NPC146540	Melilotoside	(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid	CHEMBL374212	5280759	326.1	-1.932	-0.47	-0.144	8.0	5.0	136.68	5.0	2.0	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1	GVRIYIMNJGULCZ-ZMKUSUEASA-N	OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC146542	KGXGGTSECNVCSW-LAJNKCICSA-N	n.a.	n.a.	n.a.	130.14	-1.981	2.81	2.83	1.0	1.0	20.23	5.0	0.0	InChI=1S/C23H23NO5/c1-12(25)21-20-14(7-8-17(26-3)23(20)27-4)15-6-5-13-9-18-19(29-11-28-18)10-16(13)22(15)24(21)2/h5-10,12,21,25H,11H2,1-4H3/t12-,21+/m0/s1	KGXGGTSECNVCSW-LAJNKCICSA-N	C[C@@H]([C@@H]1c2c(-c3ccc4cc5c(cc4c3N1C)OCO5)ccc(c2OC)OC)O
NPC146543	WTAYWTBOEQYGOG-QPJJXVBHSA-N	n.a.	n.a.	448996	486.2	-4.487	0.877	1.442	10.0	2.0	118.0	6.0	7.0	InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+	WTAYWTBOEQYGOG-QPJJXVBHSA-N	CCCCCC(=O)/C=C/C
NPC146550	RAMYMBNTEMMDSX-HVLUUXOCSA-N	n.a.	n.a.	n.a.	626.15	-3.368	-0.383	-0.49	17.0	11.0	289.66	7.0	5.0	InChI=1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21-,22-,24+,26-,27+/m0/s1	RAMYMBNTEMMDSX-HVLUUXOCSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O
NPC146555	YEXHSSJAIYSMOW-BQYQJAHWSA-N	n.a.	n.a.	5319057	388.15	-4.356	2.586	3.552	7.0	3.0	121.13	7.0	2.0	InChI=1S/C21H24O7/c1-11(2)9-17(25)28-16(7-8-21(3,4)27)12-10-15(24)18-13(22)5-6-14(23)19(18)20(12)26/h5-8,10-11,16,22-23,27H,9H2,1-4H3/b8-7+	YEXHSSJAIYSMOW-BQYQJAHWSA-N	CC(C)CC(=O)OC(/C=C/C(C)(C)O)C1=CC(=O)c2c(ccc(c2C1=O)O)O
NPC146559	IYCXEUJWEYAKOG-MCKFQWRYSA-N	n.a.	n.a.	n.a.	442.27	-3.989	2.713	3.472	5.0	3.0	94.83	12.0	1.0	InChI=1S/C27H38O5/c1-18(8-7-9-20(3)25(30)12-13-27(5,6)32)14-23(28)15-19(2)10-11-22-17-24(29)16-21(4)26(22)31/h10,12-14,16-17,20,29,31-32H,7-9,11,15H2,1-6H3/b13-12+,18-14+,19-10+/t20-/m0/s1	IYCXEUJWEYAKOG-MCKFQWRYSA-N	C/C(=C\C(=O)C/C(=C/Cc1cc(cc(C)c1O)O)/C)/CCC[C@H](C)C(=O)/C=C/C(C)(C)O
NPC146561	NUCLJNSWZCHRKL-UHFFFAOYSA-M	n.a.	n.a.	5287444	176.05	-1.281	-1.722	-2.725	8.0	7.0	147.54	5.0	0.0	InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1	NUCLJNSWZCHRKL-UHFFFAOYSA-M	C(C(=O)[O-])(NC(=N)O)NC(=N)O
NPC146562	IZOQNJDUSBFHLG-JFCLYLFASA-N	n.a.	n.a.	n.a.	232.15	-4.448	4.278	3.961	2.0	0.0	30.21	7.0	1.0	InChI=1S/C15H20O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-12H,3-5,8H2,1-2H3/b13-6+,14-7-	IZOQNJDUSBFHLG-JFCLYLFASA-N	C/C(=C\CCc1ccoc1)/CC/C=C(/C)\C=O
NPC146563	Acankoreoside A	(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid	CHEMBL1269324	10795959	956.5	-2.779	1.601	0.811	19.0	11.0	312.05	11.0	8.0	InChI=1S/C48H76O19/c1-20(2)22-10-15-48(17-16-45(5)23(29(22)48)8-9-26-44(4)13-12-28(50)47(7,42(59)60)27(44)11-14-46(26,45)6)43(61)67-41-36(57)33(54)31(52)25(65-41)19-62-39-37(58)34(55)38(24(18-49)64-39)66-40-35(56)32(53)30(51)21(3)63-40/h21-41,49-58H,1,8-19H2,2-7H3,(H,59,60)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44+,45+,46+,47-,48-/m0/s1	OSXJYFIVZQMFMF-ATHBPGJJSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H]([C@@]5(C)C(=O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
NPC146566	MPSLOJNTSSQWHP-NKSQJKDXSA-N	n.a.	n.a.	101794216	360.16	-2.303	1.475	1.69	6.0	2.0	96.97	4.0	3.0	InChI=1S/C20H24O6/c1-5-9(2)19(23)25-14-7-12(8-21)17-13(22)6-10(3)15(17)18-16(14)11(4)20(24)26-18/h5-6,11,14-16,18,21H,7-8H2,1-4H3/b9-5+/t11-,14-,15+,16-,18-/m1/s1	MPSLOJNTSSQWHP-NKSQJKDXSA-N	C/C=C(\C)/C(=O)O[C@@H]1CC(=C2C(=O)C=C(C)[C@@H]2[C@@H]2[C@@H]1[C@@H](C)C(=O)O2)CO
NPC146578	MYCOIXOUZMKBTK-FPCJEFPRSA-N	n.a.	n.a.	21674166	1372.69	-2.308	1.322	0.501	31.0	19.0	495.13	20.0	10.0	InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-49(82)44(77)42(75)33(90-57)24-86-56-50(83)51(43(76)32(21-67)87-56)92-54-47(80)38(71)28(69)22-84-54)26-11-16-63(7)37(26)27(68)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)91-58-52(45(78)40(73)30(19-65)88-58)94-59-53(46(79)41(74)31(20-66)89-59)93-55-48(81)39(72)29(70)23-85-55/h10,26-59,65-83H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54-,55-,56+,57-,58-,59-,61-,62+,63+,64-/m0/s1	MYCOIXOUZMKBTK-FPCJEFPRSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O1)O)O)O)C
NPC146579	HTAGIZQYGRLQQX-AUUYWEPGSA-N	n.a.	n.a.	5462433	325.13	-4.175	1.573	1.557	5.0	0.0	48.0	1.0	5.0	InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1	HTAGIZQYGRLQQX-AUUYWEPGSA-N	CN1CC[C@@]23C=C(C(=O)C=C3[C@H]1Cc1cc3c(cc21)OCO3)OC
NPC146584	12,16-Epoxy-6,11,14,15-Tetrahydroxy-17(15->16)-Abeo-5,8,11,13-Abietatetraen-7-One	(8R,9S,11bR)-5,7,8,11-tetrahydroxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one	CHEMBL1287879	52943627	360.16	-3.758	2.556	4.124	6.0	4.0	111.13	0.0	4.0	InChI=1S/C20H24O6/c1-8-12(21)10-13(22)9-11(15(24)17(10)26-8)20(4)7-5-6-19(2,3)18(20)16(25)14(9)23/h8,12,21-22,24-25H,5-7H2,1-4H3/t8-,12-,20+/m0/s1	ZBOBUWDPMWUBSY-RMWGXZMISA-N	C[C@H]1[C@@H](c2c(c3c(c(c2O1)O)[C@@]1(C)CCCC(C)(C)C1=C(C3=O)O)O)O
NPC146589	JSCXVSJJZJIGJC-WTDIUWLJSA-N	n.a.	n.a.	70698100	250.16	-2.623	2.263	2.777	3.0	2.0	57.53	3.0	2.0	InChI=1S/C15H22O3/c1-9-3-5-13(10(2)8-16)14-7-11(15(17)18)4-6-12(9)14/h7,9,12-14,16H,2-6,8H2,1H3,(H,17,18)/t9-,12-,13+,14-/m0/s1	JSCXVSJJZJIGJC-WTDIUWLJSA-N	C[C@H]1CC[C@H](C(=C)CO)[C@H]2C=C(CC[C@@H]12)C(=O)O
NPC146590	GAIVGINVGXHEIA-AHCAUQRBSA-N	n.a.	n.a.	n.a.	382.18	-4.693	2.262	3.582	5.0	0.0	69.67	5.0	3.0	InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20+,21+,23-/m0/s1	GAIVGINVGXHEIA-AHCAUQRBSA-N	CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@@]3(C)[C@H](C2=CO1)[C@@H](C(=O)C)C(=O)O3
NPC146591	VYIRVAXUEZSDNC-JZOCFKRCSA-N	n.a.	n.a.	25243952	528.95	-4.104	2.552	3.996	5.0	1.0	62.3	12.0	1.0	InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35-,40-/m1/s1	VYIRVAXUEZSDNC-JZOCFKRCSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@@]1(C)C[C@@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O
NPC146610	KZABVHBACHSSNR-CXTNEJHOSA-N	n.a.	n.a.	102305888	202.17	-5.311	4.648	4.674	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-13H,1,5-6,9H2,2-4H3/t11-,12-,13+,15+/m1/s1	KZABVHBACHSSNR-CXTNEJHOSA-N	C=C1C=C[C@]23[C@H](C)CC[C@H](C[C@@H]12)C3(C)C
NPC146614	CJUFYKORDZSOLF-UHFFFAOYSA-N	n.a.	n.a.	5318057	390.18	-3.34	5.6	6.789	4.0	1.0	47.92	1.0	5.0	InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3	CJUFYKORDZSOLF-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc(C3Cc4ccc5c(C=CC(C)(C)O5)c4OC3)c2O)O1
NPC146615	Bauhinoxepin H	7-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione	CHEMBL389849	16680046	286.08	-3.664	3.123	4.039	5.0	3.0	79.15	1.0	3.0	InChI=1S/C16H14O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-5,17H,6-7H2,1-2H3	JVENVIUECZOPJL-UHFFFAOYSA-N	COC1=C(C)C(=O)C2=C(C1=O)CCc1c(O2)cccc1O
NPC14662	Kielcorin	(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one	CHEMBL3813904	23242592	436.12	-5.372	2.779	3.399	8.0	2.0	107.59	4.0	5.0	InChI=1S/C24H20O8/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22/h3-10,19,21,25-26H,11H2,1-2H3/t19-,21-/m0/s1	LRBDQYXCSFVISO-FPOVZHCZSA-N	COc1cc(ccc1O)[C@H]1[C@H](CO)Oc2c3c(cc(c2O1)OC)c(=O)c1ccccc1o3
NPC146631	FBPFZTCFMRRESA-FBXFSONDSA-N	n.a.	n.a.	120700	182.08	-0.068	-2.565	-2.307	6.0	6.0	121.38	5.0	0.0	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+	FBPFZTCFMRRESA-FBXFSONDSA-N	C([C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O)O
NPC146636	Sophonorol C	(3S)-3,5-dihydroxy-3-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-4-one	CHEMBL557703	44233680	454.2	-3.405	4.006	5.777	7.0	2.0	94.45	2.0	5.0	InChI=1S/C26H30O7/c1-24(2)10-8-14-18(32-24)7-6-16(21(14)30-5)26(29)13-31-22-15-9-11-25(3,4)33-19(15)12-17(27)20(22)23(26)28/h6-7,12,27,29H,8-11,13H2,1-5H3/t26-/m1/s1	VTNVBSWKRFKHFA-AREMUKBSSA-N	COc1c2CCC(Oc2ccc1[C@]1(O)COc2c(C1=O)c(O)cc1c2CCC(O1)(C)C)(C)C
NPC146642	3-Methyl-1-(2,4,6-Trihydroxyphenyl)Butan-1-One	3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one	CHEMBL19948	441269	210.09	-3.021	2.77	3.06	4.0	3.0	77.76	3.0	1.0	InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3	VSDWHZGJGWMIRN-UHFFFAOYSA-N	CC(CC(=O)c1c(O)cc(cc1O)O)C
NPC146647	Diospyrin	5-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione	CHEMBL242550	308140	374.08	-5.783	2.443	4.232	6.0	2.0	108.74	1.0	4.0	InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3	WRFTYMHHWSAKSK-UHFFFAOYSA-N	Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O
NPC14665	YFBQOFTUFLWOHF-BCPBNBAZSA-N	n.a.	n.a.	102239749	470.34	-4.554	4.297	4.615	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,27-,28+,29+,30+/m0/s1	YFBQOFTUFLWOHF-BCPBNBAZSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)C(=O)O)O
NPC146652	Yesanchinoside J	[(2R,3S,4S,5R,6R)-6-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate	CHEMBL503717	44592855	1134.58	-2.796	1.185	1.586	24.0	14.0	383.36	17.0	8.0	InChI=1S/C55H90O24/c1-23(2)11-10-14-54(8,79-49-45(70)41(66)38(63)30(75-49)22-73-47-43(68)36(61)27(59)20-72-47)25-12-16-53(7)35(25)26(58)17-32-52(6)15-13-34(51(4,5)31(52)18-33(60)55(32,53)9)77-50-46(42(67)39(64)29(76-50)21-71-24(3)57)78-48-44(69)40(65)37(62)28(19-56)74-48/h11,18,25-30,32-50,56,58-70H,10,12-17,19-22H2,1-9H3/t25-,26+,27+,28+,29+,30+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,52-,53+,54-,55-/m0/s1	MBCQKXULGRJSSA-ZQPMETRHSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)O[C@H]2CC[C@]3(C(=C[C@@H]([C@@]4([C@@H]3C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H]3[C@@](O[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(CCC=C(C)C)C)C)O)C2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC146657	JJFSSTSAIZSCOF-HSAPRAMBSA-N	n.a.	n.a.	12112097	274.23	-5.304	4.707	4.665	1.0	0.0	17.07	0.0	4.0	InChI=1S/C19H30O/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-13(14(20)12-19)5-6-16(18)19/h13,15-16H,4-12H2,1-3H3/t13-,15-,16+,18-,19+/m1/s1	JJFSSTSAIZSCOF-HSAPRAMBSA-N	CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]23)C(=O)C1
NPC146679	Kumatakenin	5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one	CHEMBL349724	5318869	314.08	-3.708	2.81	3.334	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3	BJBUTJQYZDYRMJ-UHFFFAOYSA-N	COc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)OC)O
NPC146680	QJSWSNAZIVGTFZ-UNSJDTSZSA-N	n.a.	n.a.	10364495	414.12	-4.969	2.532	4.314	5.0	0.0	69.67	5.0	3.0	InChI=1S/C23H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23+/m0/s1	QJSWSNAZIVGTFZ-UNSJDTSZSA-N	CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@@]3(C)C(=C(C(=O)C)C(=O)O3)C2=CO1)Cl
NPC146681	NPRBNFQTTPCYHZ-AUEFULJSSA-N	n.a.	n.a.	n.a.	669.57	-2.602	5.221	11.55	5.0	0.0	76.39	38.0	0.0	InChI=1S/C43H75NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)48-40-41(37-38-44)39-47-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,37H,3-16,20,22-36,39-40H2,1-2H3/b19-17-,21-18-,41-37?	NPRBNFQTTPCYHZ-AUEFULJSSA-N	CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(=CC#N)COC(=O)CCCCCCC/C=C\CCCCCCCC
NPC146682	IJALWSVNUBBQRA-UHFFFAOYSA-N	n.a.	n.a.	18597	150.1	-2.238	3.456	3.19	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3	IJALWSVNUBBQRA-UHFFFAOYSA-N	CC(C)c1ccc(cc1C)O
NPC146689	BPUKWANBFFNAJE-LPWRLLHZSA-N	n.a.	n.a.	n.a.	568.22	-2.38	0.287	-0.233	13.0	7.0	196.99	13.0	3.0	InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21+,22-,23+,24-,25-,27+/m1/s1	BPUKWANBFFNAJE-LPWRLLHZSA-N	COc1cc(ccc1O)[C@H]([C@H](CO)Oc1c(cc(/C=C/CO)cc1OC)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC146694	MGVKXKSMRFXMCF-SOFOFLLRSA-N	n.a.	n.a.	n.a.	692.36	-3.438	1.287	0.22	15.0	6.0	205.4	4.0	5.0	InChI=1S/C35H48N8O7/c1-5-19(2)29-35(50)43-15-9-13-27(43)34(49)42-14-8-12-26(42)33(48)37-18-28(44)38-20(3)30(45)39-21(4)31(46)40-25(32(47)41-29)16-22-17-36-24-11-7-6-10-23(22)24/h6-7,10-11,17,19-21,25-27,29,36H,5,8-9,12-16,18H2,1-4H3,(H,37,48)(H,38,44)(H,39,45)(H,40,46)(H,41,47)/t19-,20-,21-,25-,26-,27+,29-/m0/s1	MGVKXKSMRFXMCF-SOFOFLLRSA-N	CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=NCC(=N[C@@H](C)C(=N[C@@H](C)C(=N[C@@H](Cc2c[nH]c3ccccc23)C(=N1)O)O)O)O)O
NPC146703	Benzamide	benzamide	CHEMBL267373	2331	121.05	-0.996	0.812	0.718	2.0	2.0	43.09	1.0	1.0	InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)	KXDAEFPNCMNJSK-UHFFFAOYSA-N	OC(=N)c1ccccc1
NPC146713	PNNNRSAQSRJVSB-KVTDHHQDSA-N	n.a.	n.a.	5460029	164.07	-0.015	-1.995	-2.017	5.0	4.0	97.99	4.0	0.0	InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1	PNNNRSAQSRJVSB-KVTDHHQDSA-N	C[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O
NPC146715	SLGWGPQWJRVPAD-DQONOAIESA-N	n.a.	n.a.	n.a.	462.36	-6.273	4.998	6.842	3.0	0.0	23.55	2.0	6.0	InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21+,22-,24+,25-,26+,29-,30+,31-/m0/s1	SLGWGPQWJRVPAD-DQONOAIESA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@]5(CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1C(=O)N5C)N(C)C
NPC146716	DHDRCZWDHAZLEI-FVINQWEUSA-N	n.a.	n.a.	15478793	328.17	-4.456	3.672	5.053	4.0	2.0	70.67	0.0	4.0	InChI=1S/C20H24O4/c1-10-8-11-16(22)14-12(21)9-13-19(2,3)6-5-7-20(13,4)15(14)17(23)18(11)24-10/h9-10,22-23H,5-8H2,1-4H3/t10-,20-/m0/s1	DHDRCZWDHAZLEI-FVINQWEUSA-N	C[C@H]1Cc2c(c3C(=O)C=C4C(C)(C)CCC[C@]4(C)c3c(c2O1)O)O
NPC146726	MKRVHEXNGFBKJC-CXGOSFSJSA-N	n.a.	n.a.	n.a.	438.21	-6.305	4.713	5.933	4.0	2.0	60.91	2.0	6.0	InChI=1S/C26H31ClN2O2/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20-21(31-20)26(24,28-7)25(15,18)30/h8-11,15-16,20-21,29-30H,1,7,12H2,2-6H3/t15-,16-,20-,21+,24+,25-,26+/m1/s1	MKRVHEXNGFBKJC-CXGOSFSJSA-N	C=C[C@@]1(C)[C@@H](C[C@@H]2C(C)(C)c3cccc4c3c3c(C(C)(C)[C@H]5[C@@H]([C@]1([C@@]23O)N=C)O5)[nH]4)Cl
NPC146728	SGNBVLSWZMBQTH-VFHDLKEOSA-N	n.a.	n.a.	n.a.	400.37	-6.788	6.688	7.698	1.0	1.0	20.23	5.0	4.0	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23-,24-,25-,26-,27+,28-/m1/s1	SGNBVLSWZMBQTH-VFHDLKEOSA-N	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O
NPC146729	PACGEOWZLGJTSP-UHFFFAOYSA-N	n.a.	n.a.	5320451	382.11	-4.211	2.758	4.222	7.0	4.0	120.36	2.0	4.0	InChI=1S/C21H18O7/c1-8(2)10-6-11-19(25)17-12(23)4-9(22)5-14(17)28-21(11)18-13(24)7-15(27-3)20(26)16(10)18/h4-5,7,10,22-24,26H,1,6H2,2-3H3	PACGEOWZLGJTSP-UHFFFAOYSA-N	C=C(C)C1Cc2c(=O)c3c(cc(cc3oc2-c2c(cc(c(c12)O)OC)O)O)O
NPC146731	Cinnamosmolide	[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate	CHEMBL402739	12303262	308.16	-4.022	2.257	2.959	5.0	1.0	72.83	2.0	3.0	InChI=1S/C17H24O5/c1-10(18)22-12-8-11-14(19)21-9-17(11,20)16(4)7-5-6-15(2,3)13(12)16/h8,12-13,20H,5-7,9H2,1-4H3/t12-,13+,16+,17-/m1/s1	PSJFPRLDKNCZGQ-OSRSDYAFSA-N	CC(=O)O[C@@H]1C=C2C(=O)OC[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O
NPC146749	FKODDFZWQVWOAW-ZTXCPMSCSA-N	n.a.	n.a.	11968351	578.16	-3.036	-0.101	0.037	14.0	8.0	232.9	6.0	5.0	InChI=1S/C27H30O14/c1-9-5-11-17(21(33)16-10(18(11)30)3-2-4-12(16)29)13(6-9)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15?,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1	FKODDFZWQVWOAW-ZTXCPMSCSA-N	Cc1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H](C(CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O1)O)O)O)C(=O)c1c(cccc1O)C2=O
NPC146753	WBQVRPYEEYUEBQ-OJVDLISWSA-N	n.a.	n.a.	14891565	464.1	-3.455	-0.039	0.584	12.0	8.0	210.51	4.0	4.0	InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,37+,38-,39-,40+,41+,42+/m0/s1	WBQVRPYEEYUEBQ-OJVDLISWSA-N	C[C@@]12CC[C@@](C)(C[C@H]2C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(=O)O
NPC146785	VHUINYRVPRWTFR-GZTJUZNOSA-N	n.a.	n.a.	n.a.	599.31	-4.161	2.182	2.13	10.0	1.0	112.99	10.0	7.0	InChI=1S/C16H17NO3/c1-20-16-10-13(4-7-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10-11,18-19H,8-9H2,1H3/b17-11+	VHUINYRVPRWTFR-GZTJUZNOSA-N	COc1cc(ccc1O)/C=N/CCc1ccc(cc1)O
NPC146786	Bufarenogin	5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one	CHEMBL2385665	167607	416.22	-2.452	1.076	1.771	6.0	3.0	107.97	1.0	5.0	InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1	SOGONHOGEFLVPE-PUVOGLICSA-N	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C
NPC146787	OCEDEAQHBIGPTE-AOJBDTRXSA-N	n.a.	n.a.	n.a.	780.43	-4.466	3.35	3.428	14.0	7.0	210.13	7.0	8.0	InChI=1S/C41H64O14/c1-19-35(46)27(42)15-32(50-19)54-37-21(3)52-33(17-29(37)44)55-36-20(2)51-31(16-28(36)43)53-23-8-11-39(4)22(14-23)6-7-26-25(39)9-12-40(5)34(24-10-13-49-38(24)47)30(45)18-41(26,40)48/h10,19-23,25-37,42-46,48H,6-9,11-18H2,1-5H3/t19-,20-,21-,22-,23+,25+,26-,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,39+,40-,41+/m1/s1	OCEDEAQHBIGPTE-AOJBDTRXSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CCOC4=O)[C@H](C[C@]32O)O)C1)O)O
NPC146791	WENNXORDXYGDTP-LTTAEMHKSA-N	n.a.	n.a.	13943288	490.37	-3.849	3.754	4.195	5.0	4.0	90.15	2.0	6.0	InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28+,29-,30+/m0/s1	WENNXORDXYGDTP-LTTAEMHKSA-N	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O)O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)O
NPC146792	5,6-Dihydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One	5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL2312739	5320623	448.1	-3.486	-0.097	0.52	11.0	7.0	190.28	4.0	4.0	InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1	VUGRLRAUZWGZJP-IAAKTDFRSA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(c2O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)o1)O
NPC146795	KGCIBVDLLPYXFL-OFVWMMNVSA-N	n.a.	n.a.	16128040	463.21	-4.435	2.078	3.712	8.0	2.0	99.18	0.0	8.0	InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)27-26)9-5-11-28(24)21(26)32/h6-8,10,17,33H,5,9,11-13H2,1-4H3,(H,27,30)/t17-,24-,25+,26-/m0/s1	KGCIBVDLLPYXFL-OFVWMMNVSA-N	CC1(C)C=Cc2c(ccc3c2N(C(=O)[C@]23C[C@]34[C@@H](C[C@@]5(CCCN5C3=O)C(=N4)O)C2(C)C)O)O1
NPC146803	Gluco-Chrysoobtusin	1,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione	CHEMBL465439	442730	520.16	-4.125	1.261	1.489	12.0	4.0	170.44	7.0	4.0	InChI=1S/C25H28O12/c1-9-6-10-14(18(29)15-11(16(10)27)7-12(32-2)22(33-3)24(15)35-5)23(34-4)21(9)37-25-20(31)19(30)17(28)13(8-26)36-25/h6-7,13,17,19-20,25-26,28,30-31H,8H2,1-5H3/t13-,17-,19+,20-,25+/m1/s1	QBFJCZWBSLFTEE-UWBHIVAPSA-N	Cc1cc2c(C(=O)c3c(cc(c(c3OC)OC)OC)C2=O)c(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC146812	UHVBRCIVSWGHOZ-PJRJQLEYSA-N	n.a.	n.a.	101514270	916.5	-3.32	1.85	1.813	18.0	11.0	287.14	8.0	9.0	InChI=1S/C46H76O18/c1-40(2)27(62-39-34(29(53)22(50)18-59-39)63-37-32(56)28(52)21(49)17-58-37)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-26(51)41(3,4)64-44)20(48)15-43(42,6)25(45)14-23(36(40)46)60-38-33(57)31(55)30(54)24(16-47)61-38/h20-39,47-57H,8-19H2,1-7H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38+,39-,42+,43-,44+,45-,46+/m0/s1	UHVBRCIVSWGHOZ-PJRJQLEYSA-N	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O
NPC14682	DTGKSKDOIYIVQL-HKJUDDBKSA-N	n.a.	n.a.	6850744	154.14	-1.654	2.361	2.582	1.0	1.0	20.23	0.0	2.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m0/s1	DTGKSKDOIYIVQL-HKJUDDBKSA-N	CC1(C)[C@H]2CC[C@]1(C)C(C2)O
NPC146824	Alatusinine	n.a.	CHEMBL508998	44566643	821.27	-3.667	0.701	1.064	20.0	2.0	272.98	13.0	5.0	InChI=1S/C38H47NO19/c1-17(40)50-16-37-30(55-21(5)44)26(52-18(2)41)25-28(54-20(4)43)38(37)36(9,49)29(27(53-19(3)42)31(37)56-22(6)45)57-33(47)34(7,48)13-12-24-23(11-10-14-39-24)32(46)51-15-35(25,8)58-38/h10-11,14,25-31,48-49H,12-13,15-16H2,1-9H3/t25-,26-,27+,28-,29+,30-,31+,34?,35+,36+,37-,38+/m1/s1	PDOVVPMFGOLGNT-GFPSWGCNSA-N	CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O
NPC146837	Chrysophanein	8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione	CHEMBL112709	6324923	416.11	-4.473	1.168	1.623	9.0	5.0	153.75	3.0	4.0	InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1	QKPDYSSHOSPOKH-JNHRPPPUSA-N	OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O
NPC146844	YOVSPTNQHMDJAG-ILXRZTDVSA-N	n.a.	n.a.	12309816	204.19	-4.727	4.141	4.72	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15+/m1/s1	YOVSPTNQHMDJAG-ILXRZTDVSA-N	C=C(C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@H]2C1
NPC146850	4Alpha,5Alphah-Guai-9,7(11)-Dien-12,8-Olide-1Alpha,8Alpha-Diol	(3aR,5aS,8S,8aR)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one	CHEMBL1095578	46211181	264.14	-3.553	2.259	2.205	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H20O4/c1-8-4-5-14(17)9(2)7-15(18)12(6-11(8)14)10(3)13(16)19-15/h7-8,11,17-18H,4-6H2,1-3H3/t8-,11+,14+,15+/m0/s1	SEOLELWZKNPODR-UYJAGUKBSA-N	O=C1O[C@]2(C(=C1C)C[C@H]1[C@@](C(=C2)C)(O)CC[C@@H]1C)O
NPC146851	KGWRAUIBLVGBPO-ZELSZZEMSA-N	n.a.	n.a.	n.a.	766.23	-4.67	3.047	4.514	14.0	2.0	195.78	18.0	7.0	InChI=1S/C42H38O14/c1-21-29(49-21)13-17-33(45)53-39-37(25-5-9-27(43)10-6-25)41(55-35(47)19-15-31-23(3)51-31)42(56-36(48)20-16-32-24(4)52-32)38(26-7-11-28(44)12-8-26)40(39)54-34(46)18-14-30-22(2)50-30/h5-24,29-32,43-44H,1-4H3/b17-13-,18-14-,19-15-,20-16-/t21-,22-,23-,24-,29-,30-,31-,32-/m0/s1	KGWRAUIBLVGBPO-ZELSZZEMSA-N	C[C@H]1[C@H](/C=C\C(=O)Oc2c(c3ccc(cc3)O)c(c(c(c3ccc(cc3)O)c2OC(=O)/C=C\[C@H]2[C@H](C)O2)OC(=O)/C=C\[C@H]2[C@H](C)O2)OC(=O)/C=C\[C@H]2[C@H](C)O2)O1
NPC146857	(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-3-[(2R,4S,5R,6R)-4-Methoxy-6-Methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-13-Methyl-17-(5-Oxo-2H-Furan-3-Yl)-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-10-Carbaldehyde	(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde	CHEMBL540506	20055294	710.35	-3.174	0.847	1.015	14.0	7.0	217.97	8.0	7.0	InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1	FHIREUBIEIPPMC-SADZTDHOSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC146860	MOOUTTNHZVNDBD-MUFXTJDOSA-N	n.a.	n.a.	n.a.	956.53	-3.529	3.081	3.374	18.0	10.0	283.98	10.0	8.0	InChI=1S/C49H80O18/c1-22-29(53)30(54)34(58)41(62-22)64-36-26(20-50)63-42(35(59)33(36)57)66-38-32(56)31(55)37(40(60)61-9)65-43(38)67-39-25(52)19-46(6)27(45(39,4)5)12-13-48(8)28(46)11-10-23-24-18-44(2,3)14-16-49(24,21-51)17-15-47(23,48)7/h10,22,24-39,41-43,50-59H,11-21H2,1-9H3/t22-,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,41-,42-,43-,46-,47+,48+,49+/m0/s1	MOOUTTNHZVNDBD-MUFXTJDOSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)OC)O[C@H]1O[C@H]1[C@H](C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)CO)C1(C)C)O)O)O)O)O)O
NPC146868	NTYAVUNEPXGZQJ-KXJMYDKTSA-N	n.a.	n.a.	101835367	1194.6	-2.602	1.514	0.67	26.0	15.0	420.66	20.0	8.0	InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1	NTYAVUNEPXGZQJ-KXJMYDKTSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C
NPC146872	Hypopurin A	n.a.	CHEMBL485667	11151602	328.17	-4.297	3.608	3.652	4.0	0.0	56.51	3.0	4.0	InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17+,19+,20-/m0/s1	PHCHZWZHTDPULA-UZKILMIQSA-N	CC1=C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@H]1CC(=O)c1cocc1)(C)CCC3)C
NPC146880	QECHAIXWDZISOO-HUIAVROCSA-N	n.a.	n.a.	102502718	1230.6	-2.823	1.292	2.016	26.0	13.0	406.5	16.0	9.0	InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12+/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1	QECHAIXWDZISOO-HUIAVROCSA-N	C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C
NPC146886	Trans-Octadecyl-3-(4-Hydroxy-3-Methoxyphenyl)Propenoate	octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL1669148	5320256	446.34	-6.826	4.451	9.386	4.0	1.0	55.76	21.0	1.0	InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+	SESLBPIXVOYQJJ-LSDHQDQOSA-N	CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O
NPC146888	ZAHCEBXQSWHLBS-YBMASWRGSA-N	n.a.	n.a.	5316404	522.25	-4.458	1.048	1.759	10.0	3.0	156.66	5.0	4.0	InChI=1S/C27H38O10/c1-12(2)8-18(31)36-23-21-25(7,16(30)9-17-26(21,11-35-17)37-14(4)28)22(33)20(32)19-13(3)15(29)10-27(23,34)24(19,5)6/h8,15-17,20-21,23,29-30,32,34H,9-11H2,1-7H3/t15-,16-,17+,20+,21-,23-,25+,26-,27+/m0/s1	ZAHCEBXQSWHLBS-YBMASWRGSA-N	CC(=CC(=O)O[C@H]1[C@H]2[C@@](C)([C@H](C[C@@H]3[C@]2(CO3)OC(=O)C)O)C(=O)[C@@H](C2=C(C)[C@H](C[C@@]1(C2(C)C)O)O)O)C
NPC14689	HPZLKIGTAIFNRG-NVKDNOBMSA-N	n.a.	n.a.	15834666	956.4	-4.341	1.335	4.308	19.0	0.0	242.0	19.0	8.0	InChI=1S/C20H32O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12-13,15-16,21-22,24H,4-11H2,1-3H3/t12-,13+,15-,16+,17-,18+,19-,20-/m1/s1	HPZLKIGTAIFNRG-NVKDNOBMSA-N	C[C@@H]1C(=O)[C@H]([C@H]2[C@](C)(CCC[C@]2(C)[C@]21CC[C@]1(C[C@@H](O)OC1)O2)CO)O
NPC146927	JUGHBXNXYRNVCG-UHFFFAOYSA-N	n.a.	n.a.	471682	236.1	-3.441	2.655	3.286	4.0	1.0	55.76	2.0	2.0	InChI=1S/C13H16O4/c1-13(2)5-4-8-6-9(12(14)15)11(16-3)7-10(8)17-13/h6-7H,4-5H2,1-3H3,(H,14,15)	JUGHBXNXYRNVCG-UHFFFAOYSA-N	CC1(C)CCc2cc(c(cc2O1)OC)C(=O)O
NPC146937	RLRGKMMFFVWPHT-NUYPAGBLSA-N	n.a.	CHEMBL331318	3008861	470.38	-4.457	4.992	6.248	3.0	2.0	57.53	6.0	5.0	InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1	RLRGKMMFFVWPHT-NUYPAGBLSA-N	C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@@]2(C)C(=O)O)O)C)C
NPC146940	NFGDODJVCPJURD-UPJODJQPSA-M	n.a.	n.a.	n.a.	516.28	-1.05	2.127	1.219	8.0	5.0	144.52	6.0	4.0	InChI=1S/C26H44O8S/c1-15(14-34-35(31,32)33)5-6-16(2)20-12-21(28)23-18-11-22(29)26(30)13-17(27)7-10-25(26,4)19(18)8-9-24(20,23)3/h5-6,15-23,27-30H,7-14H2,1-4H3,(H,31,32,33)/p-1/b6-5+/t15-,16-,17+,18-,19+,20-,21+,22-,23-,24-,25-,26+/m1/s1	NFGDODJVCPJURD-UPJODJQPSA-M	C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H]([C@H]2[C@@H]3C[C@H]([C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)COS(=O)(=O)[O-]
NPC146943	PGBNIHXXFQBCPU-YMAMQOFZSA-N	n.a.	n.a.	91746538	204.19	-5.267	4.183	5.181	0.0	0.0	0.0	3.0	2.0	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13?,14?,15-/m1/s1	PGBNIHXXFQBCPU-YMAMQOFZSA-N	CC(=CCC[C@]1(C)C(=C)C2CCC1C2)C
NPC146945	QQHDMRQEBBKJIQ-FYMUVSDDSA-N	n.a.	CHEMBL1081415	46878900	380.18	-3.753	0.503	0.896	7.0	3.0	121.13	0.0	4.0	InChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14+,15-,16+,17+,18-,19+,20+/m0/s1	QQHDMRQEBBKJIQ-FYMUVSDDSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]3(C)[C@@H]2[C@H]([C@@H]([C@H](C)[C@@]3(CC(=O)O1)O)O)O)O
NPC146948	LWBDYAJQTBSCET-RUZDIDTESA-N	n.a.	n.a.	n.a.	421.19	-7.532	4.102	5.888	6.0	0.0	49.39	6.0	5.0	InChI=1S/C25H27NO5/c1-5-6-11-29-25-22-16(9-10-19(27-3)24(22)28-4)17-8-7-15-12-20-21(31-14-30-20)13-18(15)23(17)26(25)2/h7-10,12-13,25H,5-6,11,14H2,1-4H3/t25-/m1/s1	LWBDYAJQTBSCET-RUZDIDTESA-N	CCCCO[C@@H]1c2c(-c3ccc4cc5c(cc4c3N1C)OCO5)ccc(c2OC)OC
NPC146953	YVLPJIGOMTXXLP-BHLJUDRVSA-N	n.a.	n.a.	9963391	224.18	-3.644	2.893	4.696	2.0	1.0	37.3	10.0	0.0	InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	YVLPJIGOMTXXLP-BHLJUDRVSA-N	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C\C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
NPC146957	XMFJYFXSIKDRHJ-GPRYIKETSA-N	n.a.	n.a.	101243302	576.28	-2.086	0.04	-0.763	13.0	8.0	215.83	7.0	4.0	InChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3/t12-,13-,15-,16-,17-,18-,19+,20+,21-,22-,24+,25+,27+/m1/s1	XMFJYFXSIKDRHJ-GPRYIKETSA-N	CC1=C(C(=O)C[C@]2(C)CC[C@H](C[C@H]12)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC14697	Farnesiferol C	7-[(E)-3-methyl-5-[(1R,3R,4S)-2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-yl]pent-2-enoxy]chromen-2-one	CHEMBL177697	15559239	382.21	-6.392	4.526	5.562	4.0	0.0	48.67	6.0	4.0	InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24+/m1/s1	OCHZHKVSLMBEJP-QYQYHAIPSA-N	C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC[C@@H]1C(C)(C)[C@H]2CC[C@]1(C)O2
NPC146972	YNVJOQCPHWKWSO-KBJUPQRZSA-N	n.a.	n.a.	101801696	454.14	-3.64	3.161	4.794	6.0	6.0	121.38	2.0	6.0	InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m0/s1	YNVJOQCPHWKWSO-KBJUPQRZSA-N	c1cc(ccc1[C@H]1c2c(cc(cc2O)O)[C@@H]2[C@@H](c3ccc(cc3)O)c3c(cc(cc3O)O)[C@H]12)O
NPC146976	(6,7-Dimethoxyisoquinolin-1-Yl)-(3,4-Dimethoxyphenyl)Methanone	(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone	CHEMBL205040	96932	353.13	-4.255	2.88	2.757	6.0	0.0	66.88	6.0	3.0	InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3	QJTBIAMBPGGIGI-UHFFFAOYSA-N	COc1ccc(cc1OC)C(=O)c1c2cc(c(cc2ccn1)OC)OC
NPC146992	Tricolorin A	n.a.	CHEMBL506601	10418553	1022.57	-4.342	3.319	5.159	21.0	7.0	294.35	17.0	5.0	InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-40-35(55)31(24-51)65-50(69-41-37(57)34(54)28(7)62-48(41)64-30)43(40)71-49-44(68-46(60)26(5)11-3)42(39(29(8)63-49)67-45(59)25(4)10-2)70-47-38(58)36(56)33(53)27(6)61-47/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1	DWBKNMQALHFQLC-YSLUMIJWSA-N	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@@H](CO)O[C@H]([C@@H]2O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)OC(=O)[C@@H](C)CC)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)OC(=O)[C@@H](C)CC)O[C@@H]2[C@H]([C@H]([C@@H](C)O[C@H]2O1)O)O)O
NPC147000	Pseudoephedrine	(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol	CHEMBL1590	7028	165.12	-0.671	1.394	1.337	2.0	2.0	32.26	3.0	1.0	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1	KWGRBVOPPLSCSI-WCBMZHEXSA-N	CN[C@H]([C@H](c1ccccc1)O)C
NPC147001	JLJZYIHYERFTEY-VMVDPQBSSA-N	n.a.	n.a.	n.a.	472.16	-1.754	-0.187	-0.248	12.0	7.0	195.6	7.0	3.0	InChI=1S/C21H28O12/c1-9-14(24)16(26)18(28)20(31-9)30-8-12-15(25)17(27)19(29)21(32-12)33-13(23)7-4-10-2-5-11(22)6-3-10/h2-7,9,12,14-22,24-29H,8H2,1H3/b7-4-/t9-,12-,14-,15-,16+,17+,18-,19-,20+,21+/m1/s1	JLJZYIHYERFTEY-VMVDPQBSSA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C\c2ccc(cc2)O)O)O)O)O1)O)O)O
NPC147013	XYBPEASIVVIDSF-KMYKCRRWSA-N	n.a.	n.a.	n.a.	1266.15	-2.883	0.925	1.697	36.0	21.0	610.32	9.0	10.0	InChI=1S/C54H42O36/c55-8-23-35(68)45-46(88-49(78)12-4-18(57)31(64)36(69)25(12)11-3-15(51(80)87-45)29(62)39(72)28(11)61)54(84-23)89-47(76)10-1-17(56)30(63)22(2-10)83-43-16(7-21(60)34(67)40(43)73)52(81)90-53-42(75)41(74)44-24(85-53)9-82-48(77)13-5-19(58)32(65)37(70)26(13)27-14(50(79)86-44)6-20(59)33(66)38(27)71/h1-7,23-24,35,41-42,44-46,53-75H,8-9H2/t23-,24-,35-,41+,42+,44-,45+,46-,53-,54+/m0/s1	XYBPEASIVVIDSF-KMYKCRRWSA-N	c1c(cc(c(c1O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]2[C@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O1)O)O)C(=O)O[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](CO)O1)O)OC(=O)c1cc(-c3c(cc(c(c3O)O)O)C(=O)O2)c(c(c1O)O)O
NPC147014	YTMHDLHJSOPRAY-OSDTVUBKSA-N	n.a.	n.a.	n.a.	426.39	-6.937	5.68	8.16	1.0	0.0	17.07	0.0	5.0	InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h20-23H,9-19H2,1-8H3/t20-,21+,22-,23-,27+,28-,29+,30-/m0/s1	YTMHDLHJSOPRAY-OSDTVUBKSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@H]5[C@@H](CCC(=O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@H]2C1
NPC147015	FJISLLRXVSQIES-JOIIKWRGSA-N	n.a.	n.a.	101306702	410.23	-3.703	0.763	1.641	7.0	4.0	119.75	2.0	5.0	InChI=1S/C22H34O7/c1-10(23)28-13-8-21-9-19(4,25)11(16(21)24)6-7-12(21)20(5,26)15-14-17(29-14)18(2,3)22(13,15)27/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16-,17+,19-,20-,21+,22-/m1/s1	FJISLLRXVSQIES-JOIIKWRGSA-N	CC(=O)O[C@@H]1C[C@]23C[C@](C)([C@H](CC[C@H]2[C@](C)([C@@H]2[C@H]4[C@@H](C(C)(C)[C@@]12O)O4)O)[C@H]3O)O
NPC147020	JBZAZCSAEHBTBC-WBYCZGBQSA-O	n.a.	n.a.	n.a.	559.14	-3.976	2.282	2.517	13.0	5.0	184.9	8.0	5.0	InChI=1S/C27H26O13/c1-11(28)37-10-19-22(31)23(32)24(33)27(39-19)40-26-14-4-5-36-15-8-13(29)9-16(20(14)15)38-25(26)12-6-17(34-2)21(30)18(7-12)35-3/h4-9,19,22-24,27,31-33H,10H2,1-3H3,(H-,29,30)/p+1/t19-,22-,23+,24-,27+/m1/s1	JBZAZCSAEHBTBC-WBYCZGBQSA-O	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC1=C(c2cc(c(c(c2)OC)O)OC)Oc2cc(cc3c2c1cc[o+]3)O)O)O)O
NPC147022	RIZOOQYPYGPBOC-UHFFFAOYSA-N	n.a.	n.a.	292983	188.14	-1.813	1.714	2.019	3.0	1.0	46.53	9.0	0.0	InChI=1S/C10H20O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h11H,2-9H2,1H3	RIZOOQYPYGPBOC-UHFFFAOYSA-N	COC(=O)CCCCCCCCO
NPC147030	5,10-Dimethoxy-2,2-Dimethylpyrano[3,2-G]Chromen-8-One	5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one	CHEMBL2334350	155148	288.1	-3.834	3.144	3.226	5.0	0.0	57.9	2.0	3.0	InChI=1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3	QZUNAFWZEXJWGD-UHFFFAOYSA-N	COc1c2C=CC(Oc2c(c2c1ccc(=O)o2)OC)(C)C
NPC147036	HPQKNJHVWUWAOR-JVZMEXGZSA-N	n.a.	n.a.	38347259	336.23	-3.597	3.385	3.953	4.0	2.0	74.6	6.0	2.0	InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/p-2/t13-,15-,16-,19+,20-/m0/s1	HPQKNJHVWUWAOR-JVZMEXGZSA-N	C[C@@H](CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)[O-])CC(=O)[O-]
NPC14704	Polyphillin C	n.a.	CHEMBL395646	44429637	722.42	-4.381	3.148	3.605	12.0	6.0	176.76	5.0	8.0	InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39-/m1/s1	OJCPWEBMROBPTK-GTCMQMDYSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
NPC147047	REUCSCMILGJJCP-SCPJPNRMSA-N	n.a.	n.a.	11634607	492.25	-4.518	2.837	4.081	6.0	1.0	89.9	0.0	6.0	InChI=1S/C30H36O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-21,23,26,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,23-,26-,29+,30+/m0/s1	REUCSCMILGJJCP-SCPJPNRMSA-N	CC1=C[C@@H]2CC3=C([C@H](C)[C@@H]2OC1=O)C(=O)C[C@]1(C)[C@H]3C[C@@]2(C=C3C=CC(=O)OC(C)(C)[C@@H]3CC[C@@H]12)O
NPC147054	Heptyl Formate	heptyl formate	CHEMBL2270392	8169	144.12	-2.529	2.107	3.172	2.0	0.0	26.3	7.0	0.0	InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3	XEAMDSXSXYAICO-UHFFFAOYSA-N	CCCCCCCOC=O
NPC147062	M-Xylene	1,3-xylene	CHEMBL286727	7929	106.08	-2.9	3.154	3.047	0.0	0.0	0.0	0.0	1.0	InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3	IVSZLXZYQVIEFR-UHFFFAOYSA-N	Cc1cccc(C)c1
NPC147063	BREASIWVQKRBKT-CRNPMPHOSA-N	n.a.	n.a.	n.a.	1360.41	-2.818	3.777	11.673	18.0	17.0	353.14	10.0	17.0	InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-69(42-25-50(91)29-51(92)26-42)76-60(99)34-61(100)78-73(54-30-52(93)32-58(97)71(54)66(80(64)82(76)78)38-5-17-46(87)18-6-38)68(40-9-21-48(89)22-10-40)75-56(95)27-43(28-57(75)96)70-65(37-3-15-45(86)16-4-37)81-67(39-7-19-47(88)20-8-39)72-55(31-53(94)33-59(72)98)74-79-63(35-62(101)77(70)83(79)81)102-84(74)41-11-23-49(90)24-12-41/h1-35,64-70,73-74,80-81,84-101H/t64-,65+,66+,67+,68+,69-,70+,73+,74+,80+,81+,84-/m1/s1	BREASIWVQKRBKT-CRNPMPHOSA-N	c1cc(ccc1[C@@H]1[C@@H](c2cc(cc(c2)O)O)c2c(cc(c3[C@@H](c4cc(cc(c4[C@H](c4ccc(cc4)O)[C@H]1c23)O)O)[C@H](c1ccc(cc1)O)c1c(cc(cc1O)[C@H]1[C@H](c2ccc(cc2)O)[C@H]2[C@@H](c3ccc(cc3)O)c3c(cc(cc3O)O)[C@H]3c4c(cc(c1c24)O)O[C@@H]3c1ccc(cc1)O)O)O)O)O
NPC147066	3-Oxotirucalla-7,24-Dien-21-Oic Acid	(2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid	CHEMBL481824	158100	454.34	-5.252	5.106	7.116	3.0	1.0	54.37	5.0	4.0	InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1	PYHNHGARAGBCRY-ZYHXIRFQSA-N	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C
NPC147085	TXSIFZZILWRCIY-VLUUFLOMSA-N	n.a.	n.a.	14020162	250.16	-3.129	2.599	2.387	3.0	1.0	46.53	0.0	2.0	InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12-,13+,14+/m0/s1	TXSIFZZILWRCIY-VLUUFLOMSA-N	C/C/1=C\CC/C(=C/[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](C1)O)/C
NPC147086	ARGKVCXINMKCAZ-SGHBVPQBSA-N	n.a.	n.a.	42608011	610.19	-3.73	0.987	-0.494	15.0	8.0	234.29	7.0	5.0	InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1	ARGKVCXINMKCAZ-SGHBVPQBSA-N	CC1C(C(C(C(O1)OC1C(C(C(CO)OC1Oc1cc(c2C(=O)C[C@@H](c3ccc(c(c3)O)OC)Oc2c1)O)O)O)O)O)O
NPC147091	TZTBAJFJEZRQCV-RLCCDNCMSA-N	n.a.	CHEMBL2087242	443683	273.14	-2.078	1.006	0.936	4.0	2.0	52.93	1.0	4.0	InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1	TZTBAJFJEZRQCV-RLCCDNCMSA-N	COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(C=C[C@H](C3)O)CC1
NPC147096	Tridecan-1-Ol	tridecan-1-ol	CHEMBL24832	8207	200.21	-5.206	3.693	5.295	1.0	1.0	20.23	11.0	0.0	InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3	XFRVVPUIAFSTFO-UHFFFAOYSA-N	CCCCCCCCCCCCCO
NPC147100	FPZMKWNKHQRDMW-UNFPQQLUSA-N	n.a.	n.a.	102004674	596.3	-4.175	3.018	3.676	9.0	1.0	125.43	8.0	6.0	InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17+,22-,24+,25?,27+,28?,29-,30?,33+,34+/m1/s1	FPZMKWNKHQRDMW-UNFPQQLUSA-N	C[C@H](CCCOC(=O)C)C1=C(C)CC2C([C@@H]1O)[C@@]1(C[C@]34[C@@H](C)C[C@H]5[C@H](CC3=C(C)[C@H]1C4OC(=O)C)C(=C)C(=O)O5)C(=O)O2
NPC147106	AIAOQTBKFWFIJZ-DBXTYQKRSA-N	n.a.	n.a.	21576237	956.5	-3.193	1.745	2.67	19.0	10.0	308.89	12.0	7.0	InChI=1S/C48H76O19/c1-20(2)40(61)67-37-38(62-21(3)51)48(19-50)23(17-43(37,4)5)22-11-12-26-45(8)15-14-27(44(6,7)25(45)13-16-46(26,9)47(22,10)35(57)36(48)58)64-42-34(31(55)30(54)33(65-42)39(59)60)66-41-32(56)29(53)28(52)24(18-49)63-41/h11,20,23-38,41-42,49-50,52-58H,12-19H2,1-10H3,(H,59,60)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,41-,42+,45-,46+,47-,48-/m0/s1	AIAOQTBKFWFIJZ-DBXTYQKRSA-N	CC(C)C(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@H]([C@H]2O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)C
NPC14711	BHTBHJNGFQRAJI-XHDPSFHLSA-N	n.a.	n.a.	636642	324.04	-2.937	1.567	2.385	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H13ClO6/c16-13-10(19)5-12-7(14(13)21)4-11(20)15(22-12)6-1-2-8(17)9(18)3-6/h1-3,5,11,15,17-21H,4H2/t11-,15+/m0/s1	BHTBHJNGFQRAJI-XHDPSFHLSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c(c2O)Cl)O)O1)O)O)O
NPC147113	SZSKOUUYIBMAJD-GLQYFDAESA-N	n.a.	n.a.	14038425	248.14	-3.393	3.225	3.056	3.0	1.0	46.53	2.0	2.0	InChI=1S/C15H20O3/c1-6-14(5)8-15(17)12(7-11(14)9(2)3)10(4)13(16)18-15/h6,11,17H,1-2,7-8H2,3-5H3/t11-,14+,15-/m0/s1	SZSKOUUYIBMAJD-GLQYFDAESA-N	C=C[C@]1(C)C[C@]2(C(=C(C)C(=O)O2)C[C@H]1C(=C)C)O
NPC147116	GEZHEQNLKAOMCA-YKALZJHMSA-N	n.a.	n.a.	102402041	628.3	-3.143	4.296	8.132	8.0	2.0	119.36	8.0	7.0	InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27+,36+,37+,38-/m1/s1	GEZHEQNLKAOMCA-YKALZJHMSA-N	CC(=CCC[C@@]1(C)C=Cc2c(c3C(=O)C4=C[C@@H]5C[C@H]6C(C)(C)O[C@@](C/C=C(\C)/C(=O)O)(C5=O)[C@@]46Oc3c(CC=C(C)C)c2O1)O)C
NPC147124	OXGXGDBAVXKXSV-DGBKRFHHSA-N	n.a.	n.a.	21589705	458.38	-4.355	4.122	4.557	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,4)11-10-22-28(21,5)14-15-29(6)23-16-25(2,18-31)12-13-26(23,3)17-24(33)30(22,29)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1	OXGXGDBAVXKXSV-DGBKRFHHSA-N	C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CC[C@]3(C)C[C@@H]([C@]12C)O)CO
NPC147145	(2S)-2,3-Dihydrotephroapollin C	(2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL2408952	52316190	338.15	-4.738	3.462	3.642	4.0	1.0	55.76	4.0	3.0	InChI=1S/C21H22O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-12,19,23H,13H2,1-3H3/b12-11+/t19-/m0/s1	DSOKHRJRTZPRBU-CVTTXWKISA-N	CC(C)(/C=C/c1c(ccc2C(=O)C[C@@H](c3ccccc3)Oc12)OC)O
NPC147150	JSOJADDRNFFUCP-YIHAFMAISA-N	n.a.	n.a.	21578031	510.15	-3.898	2.436	3.238	10.0	4.0	151.98	10.0	4.0	InChI=1S/C27H26O10/c28-14-21-22(30)23(31)24(37-25(32)16-8-2-1-3-9-16)27(36-21)35-20-13-7-4-10-17(20)15-34-26(33)18-11-5-6-12-19(18)29/h1-13,21-24,27-31H,14-15H2/t21-,22-,23+,24-,27-/m1/s1	JSOJADDRNFFUCP-YIHAFMAISA-N	c1ccc(cc1)C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccccc1COC(=O)c1ccccc1O)O)O
NPC147155	SWYRVCGNMNAFEK-ODUIUREOSA-N	n.a.	n.a.	133561811	386.19	-2.705	0.065	0.589	8.0	5.0	136.68	5.0	2.0	InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m1/s1	SWYRVCGNMNAFEK-ODUIUREOSA-N	CC1=CC(=O)CC(C)(C)[C@@]1(/C=C/[C@@H](C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O
NPC147156	ACZGXHWMDDHKRQ-PMACEKPBSA-N	n.a.	n.a.	73213069	342.15	-3.339	3.119	3.255	5.0	2.0	68.15	4.0	3.0	InChI=1S/C20H22O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,19-22H,1-4H3/t19-,20-/m0/s1	ACZGXHWMDDHKRQ-PMACEKPBSA-N	CC1=C(C)[C@@H](c2ccc(c(c2)OC)O)O[C@@H]1c1ccc(c(c1)OC)O
NPC147161	JJGYGPZNTOPXGV-UHFFFAOYSA-N	n.a.	n.a.	520352	203.14	0.096	-0.119	-3.145	5.0	2.0	66.4	6.0	0.0	InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3	JJGYGPZNTOPXGV-UHFFFAOYSA-N	CC(=O)OC1C=CC2C3Cc4ccc(c5c4C2(CCN3C)C1O5)O
NPC147162	VCCNKWWXYVWTLT-LOHZHPJVSA-N	n.a.	n.a.	24211979	608.17	-3.855	0.279	0.713	15.0	8.0	238.2	7.0	5.0	InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25?,26?,27-,28+/m0/s1	VCCNKWWXYVWTLT-LOHZHPJVSA-N	CC1[C@@H]([C@@H](C([C@@H](O1)OC1[C@@H]([C@@H](C(CO)O[C@H]1Oc1cc(c2c(=O)cc(c3ccc(c(c3)O)OC)oc2c1)O)O)O)O)O)O
NPC147168	Dictamnusine	(1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one	CHEMBL402945	24799851	440.17	-2.523	0.414	0.373	10.0	4.0	155.89	4.0	4.0	InChI=1S/C21H28O10/c1-9-11(29-20-17(26)16(25)14(23)12(7-22)30-20)3-5-21(2)13(9)15(24)19(27)31-18(21)10-4-6-28-8-10/h4,6,8-9,11-12,14,16-18,20,22-26H,3,5,7H2,1-2H3/t9-,11+,12-,14-,16+,17-,18+,20-,21-/m1/s1	XAOOOVFRRCYNSK-GHYKFGOFSA-N	C[C@@H]1[C@H](CC[C@]2(C)C1=C(C(=O)O[C@H]2c1ccoc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC147170	JMWIRXQFQXREAB-VTAJJLHNSA-N	n.a.	n.a.	n.a.	424.14	-2.065	0.003	0.656	10.0	5.0	159.05	4.0	4.0	InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3/t12-,13-,16-,17+,18-,19+/m1/s1	JMWIRXQFQXREAB-VTAJJLHNSA-N	CC(C)([C@H]1Cc2c(cc3c(ccc(=O)o3)c2O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC147179	Totaradiol	(2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol	CHEMBL446064	9995105	302.22	-4.044	4.264	4.861	2.0	2.0	40.46	1.0	3.0	InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1	NORGIWDZGWMMGU-ABSDTBQOSA-N	CC(C)c1c2CC[C@H]3C(C)(C)[C@H](CC[C@]3(C)c2ccc1O)O
NPC147188	UXCMMWBPZGSBIK-XZIWGFAYSA-N	n.a.	n.a.	n.a.	422.16	-2.36	1.259	1.979	9.0	2.0	135.8	6.0	3.0	InChI=1S/C21H26O9/c1-9(2)19(25)28-14-6-10(3)16(24)13(23)7-21(5)18(30-21)17-15(14)12(20(26)29-17)8-27-11(4)22/h10,13-14,17-18,23H,1,6-8H2,2-5H3/t10-,13-,14+,17+,18+,21-/m0/s1	UXCMMWBPZGSBIK-XZIWGFAYSA-N	C=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)[C@H](C[C@@]2(C)[C@@H]([C@H]3C1=C(COC(=O)C)C(=O)O3)O2)O
NPC147191	ZNNJYKFHWZLLTN-DLTADMCBSA-N	n.a.	n.a.	n.a.	364.22	-4.08	2.884	2.617	5.0	1.0	72.83	3.0	4.0	InChI=1S/C21H32O5/c1-19(2)7-4-8-20(16(19)10-22)12-26-18(24)21-9-13(5-6-15(20)21)14(11-25-3)17(21)23/h13-16,22H,4-12H2,1-3H3/t13-,14+,15+,16-,20-,21+/m1/s1	ZNNJYKFHWZLLTN-DLTADMCBSA-N	CC1(C)CCC[C@]2(COC(=O)[C@@]34C[C@@H](CC[C@@H]23)[C@H](COC)C4=O)[C@@H]1CO
NPC147193	PBBXHFKIHMKJCA-UHFFFAOYSA-N	n.a.	n.a.	5321861	346.07	-3.779	2.25	2.404	8.0	4.0	129.59	3.0	3.0	InChI=1S/C17H14O8/c1-23-11-4-3-7(5-8(11)18)15-17(24-2)14(22)12-9(19)6-10(20)13(21)16(12)25-15/h3-6,18-21H,1-2H3	PBBXHFKIHMKJCA-UHFFFAOYSA-N	COc1ccc(cc1O)c1c(c(=O)c2c(cc(c(c2o1)O)O)O)OC
NPC147195	DULMPJSGUZGBLO-YFKVFLQUSA-N	n.a.	n.a.	n.a.	304.17	-4.062	2.636	2.824	4.0	0.0	44.76	3.0	3.0	InChI=1S/C18H24O4/c1-10-7-6-8-13-9-14-15(11(2)17(20-5)22-14)16(18(10,13)4)21-12(3)19/h8-10,16-17H,6-7H2,1-5H3/t10-,16+,17+,18+/m0/s1	DULMPJSGUZGBLO-YFKVFLQUSA-N	C[C@H]1CCC=C2C=C3C(=C(C)[C@H](OC)O3)[C@H]([C@]12C)OC(=O)C
NPC147199	FTBUPRVFMAYNFL-UHFFFAOYSA-N	n.a.	n.a.	10371554	610.44	-4.786	4.49	6.019	8.0	5.0	132.75	23.0	3.0	InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-13-16-29(37)33-21-22-34(43-33)31(39)19-18-30(38)32-20-17-28(42-32)15-12-10-11-14-27(36)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3	FTBUPRVFMAYNFL-UHFFFAOYSA-N	CCCCCCCCCCC(C1CCC(C(CCC(C2CCC(CCCCCC(CC3=CC(C)OC3=O)O)O2)O)O)O1)O
NPC147200	XMAICHRFWUSSEF-WCQYABFASA-N	n.a.	n.a.	21670040	250.12	-1.816	0.826	0.644	4.0	3.0	77.76	3.0	2.0	InChI=1S/C14H18O4/c1-7-5-10-12(8(2)9(7)3-4-15)14(18)11(6-16)13(10)17/h5,11,13,15-17H,3-4,6H2,1-2H3/t11-,13+/m0/s1	XMAICHRFWUSSEF-WCQYABFASA-N	Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](CO)[C@@H]2O
NPC147202	SFHVHQMPRGEUDC-FRCFAINYSA-N	n.a.	n.a.	5317327	268.15	-3.565	4.224	4.47	2.0	2.0	40.46	1.0	3.0	InChI=1S/C18H20O2/c1-11-9-14-5-8-16(20)10-17(14)18(12(11)2)13-3-6-15(19)7-4-13/h3-8,10-12,18-20H,9H2,1-2H3/t11-,12-,18?/m1/s1	SFHVHQMPRGEUDC-FRCFAINYSA-N	C[C@@H]1Cc2ccc(cc2C([C@@H]1C)c1ccc(cc1)O)O
NPC147209	SITYJJILFBZEKU-UHFFFAOYSA-N	n.a.	n.a.	n.a.	314.04	-3.901	2.771	2.847	7.0	3.0	109.36	1.0	4.0	InChI=1S/C16H10O7/c17-7-1-11(19)15-14(2-7)21-5-9(16(15)20)8-3-12-13(4-10(8)18)23-6-22-12/h1-5,17-19H,6H2	SITYJJILFBZEKU-UHFFFAOYSA-N	c1c(cc2c(c1O)c(=O)c(co2)c1cc2c(cc1O)OCO2)O
NPC147212	Pentan-3-One	pentan-3-one	CHEMBL45315	7288	86.07	0.06	-0.315	0.766	1.0	0.0	17.07	2.0	0.0	InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3	FDPIMTJIUBPUKL-UHFFFAOYSA-N	CCC(=O)CC
NPC147216	ILDAKDTXKZPGJC-SNVBAGLBSA-N	n.a.	n.a.	n.a.	250.16	-2.729	1.218	1.765	3.0	2.0	57.53	2.0	2.0	InChI=1S/C10H16O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5-6,12H,1,7H2,2-4H3/t10-/m1/s1	ILDAKDTXKZPGJC-SNVBAGLBSA-N	C=C[C@](C)(CC(=O)C=C(C)C)O
NPC147217	BFFBXPBHYOLSOD-LTAVTJKKSA-N	n.a.	CHEMBL509087	24898243	756.28	-3.945	3.215	5.488	13.0	0.0	167.03	16.0	6.0	InChI=1S/C42H44O13/c1-24-22-31(50-25(2)43)34(51-26(3)44)41(23-49-37(46)28-16-10-7-11-17-28)36(54-39(48)30-20-14-9-15-21-30)33(53-38(47)29-18-12-8-13-19-29)32-35(52-27(4)45)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33+,34+,35-,36+,41+,42-/m1/s1	BFFBXPBHYOLSOD-LTAVTJKKSA-N	C[C@@H]1C[C@@H]([C@@H]([C@@]2(COC(=O)c3ccccc3)[C@H]([C@H]([C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC14722	FDHFCNJSNVRBDA-ZRTIRIHISA-N	n.a.	n.a.	101357082	812.49	-4.112	2.547	2.498	14.0	9.0	228.22	8.0	7.0	InChI=1S/C43H72O14/c1-38(2)11-13-43(20-54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36)14-12-40(5)21(22(43)17-38)15-23(53-8)35-41(40,6)10-9-26-39(3,4)27(46)16-28(47)42(26,35)7/h15,22-37,44-52H,9-14,16-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,40+,41+,42+,43+/m0/s1	FDHFCNJSNVRBDA-ZRTIRIHISA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=C[C@H]([C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](C[C@H]([C@]43C)O)O)OC)[C@@H]2C1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC147221	YYWZKGZIIKPPJZ-UHFFFAOYSA-N	n.a.	n.a.	10128	284.16	-4.394	2.942	2.98	5.0	1.0	57.15	0.0	5.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3	YYWZKGZIIKPPJZ-UHFFFAOYSA-N	CC1(C)C2CCC(C)(C1C2)O
NPC147232	Fupenzic Acid	(1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylic acid	CHEMBL3114758	12045007	484.32	-4.454	4.252	4.712	5.0	2.0	91.67	1.0	5.0	InChI=1S/C30H44O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,16-17,20-22,31,35H,9-15H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1	FMTPULGTIHBJRT-BBRBLNSOSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(C(=O)C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC147238	Plumbagine C	(2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid	CHEMBL2407428	71746251	253.11	-1.578	-0.02	-1.091	7.0	5.0	121.08	4.0	2.0	InChI=1S/C11H15N3O4/c1-5-2-6(18-10(5)17)3-7(9(15)16)8-4-13-11(12)14-8/h2,6-8H,3-4H2,1H3,(H,15,16)(H3,12,13,14)/t6-,7+,8-/m0/s1	AMYMYLNREHJDCT-RNJXMRFFSA-N	CC1=C[C@@H](C[C@H]([C@@H]2CNC(=N)N2)C(=O)O)OC1=O
NPC14724	JYXSWDCPHRTYGU-LDRLWDMISA-N	n.a.	n.a.	44258812	594.16	-4.299	0.055	-0.268	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20-,21?,22?,23?,26-,27-/m0/s1	JYXSWDCPHRTYGU-LDRLWDMISA-N	CC1[C@@H]([C@@H](C([C@@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@H]1C(C([C@@H](C(CO)O1)O)O)O)O)O)O)O
NPC147245	HDLNHPZHTNFCNP-PFHZQWKNSA-N	n.a.	n.a.	n.a.	1588.69	-2.905	0.545	1.048	36.0	17.0	542.8	24.0	12.0	InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35?,36?,37-,38-,41-,42?,43?,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60?,61+,62+,63+,64+,65+,66+,70?,71?,72-,73?,74?,75?/m1/s1	HDLNHPZHTNFCNP-PFHZQWKNSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C12CCC(C)(C)CC2C2=CCC3C4(C)CC(C([C@@](C)(C4CCC3(C)C2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H](C(CO)(CO1)O)O)O)O)OC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
NPC147247	Pipercallosine	(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide	CHEMBL1835971	5372201	329.2	-4.898	4.226	4.795	4.0	1.0	47.56	10.0	2.0	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+	KXYVTCVLCVPQKR-ONNLMXTPSA-N	CC(C)CN=C(/C=C/C=C/CCCCc1ccc2c(c1)OCO2)O
NPC14725	MHLHEINWUCSPTL-JTQLQIEISA-N	n.a.	n.a.	92449351	207.05	-2.112	0.003	0.389	5.0	3.0	86.63	2.0	2.0	InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/t10-/m0/s1	MHLHEINWUCSPTL-JTQLQIEISA-N	c1ccc2c(c1)[C@@](CC(=O)O)(C(=N2)O)O
NPC147250	(4,5-Dihydroxy-9,10-Dioxoanthracen-2-Yl)Methyl (E)-3-(4-Hydroxyphenyl)Prop-2-Enoate	(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL3104874	73053884	416.09	-5.201	3.014	4.938	7.0	3.0	121.13	5.0	4.0	InChI=1S/C24H16O7/c25-15-7-4-13(5-8-15)6-9-20(28)31-12-14-10-17-22(19(27)11-14)24(30)21-16(23(17)29)2-1-3-18(21)26/h1-11,25-27H,12H2/b9-6+	KCZMHHVFUMWLAY-RMKNXTFCSA-N	O=C(/C=C/c1ccc(cc1)O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
NPC147253	SZGBZZQICXWUTP-GODRMHBCSA-N	n.a.	n.a.	5316328	566.29	-4.792	3.222	3.951	8.0	2.0	119.36	8.0	4.0	InChI=1S/C33H42O8/c1-18-24-15-23-16-25(39-20(3)34)19(2)29(32(23,5)6)30(40-21(4)35)31(38)33(24,7)27(36)17-26(18)41-28(37)14-13-22-11-9-8-10-12-22/h8-14,23-27,30-31,36,38H,1,15-17H2,2-7H3/b14-13+/t23?,24-,25+,26+,27+,30-,31+,33+/m1/s1	SZGBZZQICXWUTP-GODRMHBCSA-N	C=C1[C@H]2CC3C[C@@H](C(=C([C@H]([C@@H]([C@]2(C)[C@H](C[C@@H]1OC(=O)/C=C/c1ccccc1)O)O)OC(=O)C)C3(C)C)C)OC(=O)C
NPC147261	QGQGKHZTMNLPGI-MJXNMMHHSA-N	n.a.	n.a.	n.a.	302.19	-5.335	4.701	4.691	3.0	0.0	39.44	4.0	3.0	InChI=1S/C19H26O3/c1-5-7-16(20)22-18-17-12(2)11-21-15(17)10-14-9-6-8-13(3)19(14,18)4/h9,11,13,18H,5-8,10H2,1-4H3/t13-,18+,19+/m0/s1	QGQGKHZTMNLPGI-MJXNMMHHSA-N	CCCC(=O)O[C@@H]1c2c(C)coc2CC2=CCC[C@H](C)[C@@]12C
NPC147264	MPOSPKCQQCHOJZ-SFWMXDQPSA-N	n.a.	n.a.	n.a.	518.22	-4.566	1.512	2.594	10.0	2.0	145.03	4.0	6.0	InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,18-20,30H,7-8,10-11H2,1-6H3/t13-,14+,16-,18+,19+,20-,24+,25-,26+,27-/m1/s1	MPOSPKCQQCHOJZ-SFWMXDQPSA-N	CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@@H]5[C@]34O5)[C@@]2(C)[C@@H](CC(=O)OC)O1
NPC147272	2Alpha,5Alpha-Dihydroxy-11Alpha(H)-Eudesma-4(15)-En-8Beta,12-Olide	(3S,3aR,4aR,7S,8aR,9aR)-4a,7-dihydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one	CHEMBL1644109	53323206	266.15	-2.768	1.117	1.289	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-8-4-10(16)5-14(3)7-12-11(6-15(8,14)18)9(2)13(17)19-12/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14+,15+/m0/s1	KGJUZQMPTQIFAB-IDMWBNCISA-N	O[C@H]1CC(=C)[C@]2([C@@](C1)(C)C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C)O
NPC147278	FXXKPLFBIHAEOU-FYXICUFOSA-N	n.a.	n.a.	44185775	416.26	-4.632	2.911	3.702	5.0	0.0	69.67	6.0	3.0	InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-21-17(12-16(3)26)23(28)19-14-30-24(4,5)20-7-9-25(21,6)13-18(19)20/h8,10-11,17-21H,7,9,12-14H2,1-6H3/b10-8+/t17-,18-,19-,20-,21+,25+/m1/s1	FXXKPLFBIHAEOU-FYXICUFOSA-N	CC(=CC(=O)O/C=C/[C@H]1[C@@H](CC(=O)C)C(=O)[C@@H]2COC(C)(C)[C@@H]3CC[C@@]1(C)C[C@H]23)C
NPC147288	BCIWKKMTBRYQJU-UHFFFAOYSA-N	n.a.	n.a.	5275725	322.21	-4.107	3.565	3.614	4.0	2.0	66.76	12.0	1.0	InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3	BCIWKKMTBRYQJU-UHFFFAOYSA-N	CCCCCCCC(CC(=O)CCc1ccc(c(c1)OC)O)O
NPC147292	3-Methylbut-3-Enyl-6-O-Beta-D-Glucopyranosyl-Beta-D-Glucopyranose	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3-methylbut-3-enoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol	CHEMBL226659	10179753	410.18	-0.607	-1.806	-1.304	11.0	7.0	178.53	8.0	2.0	InChI=1S/C17H30O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h8-24H,1,3-6H2,2H3/t8-,9-,10-,11-,12+,13+,14-,15-,16-,17-/m1/s1	KNJRIEFLSCUKAY-BNTHRHBTSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC147298	Folinic Acid	(2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid	CHEMBL1232801	135548	473.17	-5.086	-0.581	-2.183	14.0	8.0	220.57	11.0	3.0	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1	VVIAGPKUTFNRDU-OLZOCXBDSA-N	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]1CNc2c(c(nc(=N)[nH]2)O)N1C=O
NPC147301	JGXFMIJHKASCIZ-YFNQFTQVSA-N	n.a.	n.a.	44258267	492.13	-3.691	1.217	1.007	12.0	6.0	188.51	6.0	4.0	InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17?,20-,21+,22?,23-/m1/s1	JGXFMIJHKASCIZ-YFNQFTQVSA-N	COc1cc(cc(c1O)OC)c1cc(=O)c2c(cc(cc2o1)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O
NPC147310	Cardol	5-pentadecylbenzene-1,3-diol	CHEMBL98610	76617	320.27	-3.684	4.653	8.061	2.0	2.0	40.46	14.0	1.0	InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3	KVVSCMOUFCNCGX-UHFFFAOYSA-N	CCCCCCCCCCCCCCCc1cc(cc(c1)O)O
NPC147317	1-Acetoxy-6-Geranylgeranyl-2,4-Dihydroxybenzene	[2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate	CHEMBL485669	14376403	440.29	-2.624	5.136	6.91	4.0	2.0	66.76	13.0	1.0	InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+	MZWQVUHXBWQZLY-MLAGYPMBSA-N	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(cc(c1OC(=O)C)O)O)/C)/C)/C)C
NPC147325	VBSHZLVYRHEDJB-UHFFFAOYSA-N	n.a.	n.a.	71438004	350.17	-2.962	3.317	4.759	6.0	3.0	96.22	9.0	1.0	InChI=1S/C19H26O6/c1-12(2)6-5-7-13(3)8-9-25-18-14(11-20)15(21)10-16(22)17(18)19(23)24-4/h6,8,10,20-22H,5,7,9,11H2,1-4H3	VBSHZLVYRHEDJB-UHFFFAOYSA-N	CC(=CCCC(=CCOc1c(CO)c(cc(c1C(=O)OC)O)O)C)C
NPC147335	QMQIQBOGXYYATH-OKHGQKLZSA-N	n.a.	n.a.	n.a.	430.31	-5.018	3.999	4.767	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	QMQIQBOGXYYATH-OKHGQKLZSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@@H]5CC[C@]34C)O)O)O2)OC1
NPC147340	Triptersinin I	n.a.	CHEMBL2335698	71524362	590.2	-3.597	1.705	2.553	13.0	2.0	181.17	11.0	5.0	InChI=1S/C29H34O13/c1-15(30)38-14-28-19(40-24(33)17-7-10-36-12-17)6-9-27(5,35)29(28)22(32)20(26(3,4)42-29)21(39-16(2)31)23(28)41-25(34)18-8-11-37-13-18/h7-8,10-13,19-23,32,35H,6,9,14H2,1-5H3/t19-,20+,21+,22+,23+,27-,28-,29-/m0/s1	NHFBSYGERDOQET-LNTHSHFBSA-N	CC(=O)OC[C@]12[C@H](CC[C@@](C)([C@]32[C@@H]([C@@H]([C@H]([C@H]1OC(=O)c1ccoc1)OC(=O)C)C(C)(C)O3)O)O)OC(=O)c1ccoc1
NPC147343	(+)-Menthol	(1S,2R)-5-methyl-2-propan-2-ylcyclohexan-1-ol	CHEMBL41763	12285346	156.15	-2.886	3.642	3.399	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8?,9-,10+/m1/s1	NOOLISFMXDJSKH-XVBQNVSMSA-N	CC1CC[C@@H]([C@H](C1)O)C(C)C
NPC147363	Sanggenon O	(5aS,10aR)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one	CHEMBL525084	15479637	708.22	-2.481	3.403	6.979	12.0	8.0	214.44	6.0	7.0	InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1	XETHJOZXBVWLLM-HCAFVXMDSA-N	CC(=CC[C@]12Oc3cc(O)c(c(c3C(=O)[C@]2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C
NPC147364	ZIFWVZIDXAANJA-ZLTXHLNPSA-N	n.a.	n.a.	10956867	496.32	-6.394	4.831	6.589	5.0	0.0	61.83	4.0	5.0	InChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(20)5-3-7-17-6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3/p+1/t11-,12+,14+,15+,16-/m1/s1	ZIFWVZIDXAANJA-ZLTXHLNPSA-N	C[C@@H]1C[C@H]2CC(=O)[C@]3(CCC[NH+]4CCC[C@]2([C@]34C1)O)O
NPC14738	BSPJQLDWNQBHGY-VNHPWOQCSA-N	n.a.	n.a.	101274440	384.2	-4.318	3.318	3.423	6.0	1.0	67.87	5.0	4.0	InChI=1S/C50H80O23/c1-20-7-12-50(65-18-20)21(2)31-27(73-50)14-49(63)25-6-5-22-13-23(8-10-47(22,3)24(25)9-11-48(31,49)4)66-44-39(62)36(59)40(30(17-53)69-44)70-46-42(72-45-38(61)35(58)33(56)28(15-51)67-45)41(34(57)29(16-52)68-46)71-43-37(60)32(55)26(54)19-64-43/h5,20-21,23-46,51-63H,6-19H2,1-4H3/t20-,21-,23-,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38+,39+,40-,41-,42+,43-,44+,45-,46-,47-,48+,49+,50+/m0/s1	BSPJQLDWNQBHGY-VNHPWOQCSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@]4([C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1
NPC14739	PGWRAJMYNMYBFM-UHFFFAOYSA-N	n.a.	n.a.	442535	205.07	-1.401	0.856	0.56	4.0	1.0	59.42	2.0	2.0	InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2	PGWRAJMYNMYBFM-UHFFFAOYSA-N	C=Cc1cncc2c1C(CO)COC2=O
NPC147390	(S)-Reticuline	(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CHEMBL235212	439653	329.16	-2.094	2.936	2.143	5.0	2.0	62.16	4.0	3.0	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1	BHLYRWXGMIUIHG-HNNXBMFYSA-N	COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC
NPC147398	GXLWPTUCVZRTBQ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	240.05	-3.386	1.184	2.126	5.0	2.0	83.31	1.0	3.0	InChI=1S/C13H8N2O3/c16-10-6-5-9-12(11(10)13(17)18)15-8-4-2-1-3-7(8)14-9/h1-6,16H,(H,17,18)	GXLWPTUCVZRTBQ-UHFFFAOYSA-N	c1ccc2c(c1)nc1ccc(c(c1n2)C(=O)O)O
NPC1474	4Alpha,5Alpha-Epoxybeilschmin B	(1S,3S,4R,5S)-4,5-dimethyl-1,3-bis(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexane	CHEMBL2204389	71459474	446.19	-5.187	3.277	3.489	8.0	0.0	77.14	8.0	4.0	InChI=1S/C24H30O8/c1-13-20(14-9-16(25-3)21(29-7)17(10-14)26-4)31-24(23(13,2)32-24)15-11-18(27-5)22(30-8)19(12-15)28-6/h9-13,20H,1-8H3/t13-,20+,23+,24+/m1/s1	VPWGVHVPLFYMJZ-POAYHSMPSA-N	COc1c(OC)cc(cc1OC)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c(c(c1)OC)OC
NPC147418	Quinalizarin	1,2,5,8-tetrahydroxyanthracene-9,10-dione	CHEMBL29898	5004	272.03	-3.844	1.442	2.62	6.0	4.0	115.06	0.0	3.0	InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H	VBHKTXLEJZIDJF-UHFFFAOYSA-N	c1cc(c(c2c1C(=O)c1c(ccc(c1C2=O)O)O)O)O
NPC147426	ZDMLVDJENNJFML-KRWDZBQOSA-N	n.a.	n.a.	5324506	422.17	-3.339	3.407	5.948	6.0	4.0	111.13	3.0	4.0	InChI=1S/C25H26O6/c1-13-5-4-10-25(2,3)17(13)11-16-18(27)12-19-20(21(16)28)22(29)23(30)24(31-19)14-6-8-15(26)9-7-14/h5-9,12,17,26-28,30H,4,10-11H2,1-3H3/t17-/m0/s1	ZDMLVDJENNJFML-KRWDZBQOSA-N	CC1=CCCC(C)(C)[C@H]1Cc1c(cc2c(c1O)c(=O)c(c(c1ccc(cc1)O)o2)O)O
NPC147432	YUICZVHCZMFHJO-VDHZUBENSA-N	n.a.	n.a.	11398630	542.31	-3.12	0.897	0.656	10.0	6.0	166.14	11.0	3.0	InChI=1S/C28H46O10/c1-16-12-22(38-26-25(35)24(34)23(33)20(37-26)15-36-17(2)32)28(4)19(14-31)6-5-7-21(28)27(16,3)10-8-18(13-30)9-11-29/h6,9,16,20-26,29-31,33-35H,5,7-8,10-15H2,1-4H3/b18-9-/t16-,20-,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1	YUICZVHCZMFHJO-VDHZUBENSA-N	C[C@@H]1C[C@@H]([C@@]2(C)C(=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)/CO)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O
NPC147446	Cytoglobosin A	n.a.	CHEMBL1097577	46209792	528.26	-4.217	3.006	3.042	7.0	3.0	116.33	2.0	6.0	InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-16,21-22,24,26-28,33,36-37H,3,8,12-13H2,1-2,4H3,(H,34,39)/b10-7+/t15-,16+,21+,22-,24-,26-,27-,28+,32+/m0/s1	VROGJHMZKMLYET-NKUOSLKNSA-N	C=C1[C@@H](C)[C@H]2[C@@H](N=C([C@]32[C@H]([C@@H]1O)/C=C/C[C@@H]([C@@H]1[C@@H](CC3=O)C(=O)C(=C1C)O)C)O)Cc1c[nH]c2c1cccc2
NPC147463	QXPNJMHRUZCEAP-OVOCMQAOSA-N	n.a.	n.a.	6918504	364.15	-4.063	2.423	3.007	7.0	2.0	110.13	1.0	2.0	InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3,7,9-11,15,18,21-23H,4-6,8H2,1-2H3/b7-3-/t11-,15+,18+/m0/s1	QXPNJMHRUZCEAP-OVOCMQAOSA-N	C[C@H]1C/C=C\C(=O)[C@H]([C@@H](CCCc2cc(cc(c2C(=O)O1)O)OC)O)O
NPC147475	HCXVJBMSMIARIN-XODOBFCDSA-N	n.a.	n.a.	n.a.	412.37	-6.673	6.329	7.571	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8-/t20-,21+,23+,24+,25+,26+,27+,28+,29+/m0/s1	HCXVJBMSMIARIN-XODOBFCDSA-N	CC[C@H](/C=C\[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](CC[C@@]4(C)[C@@H]3CC[C@]12C)O)C(C)C
NPC147479	RRZXIRBKKLTSOM-LFOOHIAMSA-N	n.a.	n.a.	59310708	872.49	-5.505	3.707	5.514	14.0	3.0	170.06	8.0	7.0	InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,47+,48+/m0/s1	RRZXIRBKKLTSOM-LFOOHIAMSA-N	CC[C@H](C)[C@H]1[C@@H](C)C=C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@@H](C(=C[C@@H](C(=O)O3)[C@]45O)C)O)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)OC)O2)O1
NPC147501	JEZOMVOAWYLQAJ-CVYKSZLNSA-N	n.a.	n.a.	70698052	322.25	-4.36	4.27	4.452	3.0	3.0	60.69	3.0	2.0	InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-/t14-,15-,16+,17+,19-,20+/m0/s1	JEZOMVOAWYLQAJ-CVYKSZLNSA-N	C=C/C(=C\C[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]([C@H]([C@]1(C)O)O)O)/C
NPC147502	BTVSNVKVWQGSKK-UHFFFAOYSA-N	n.a.	n.a.	85434272	316.09	-3.556	2.654	2.725	6.0	2.0	85.22	3.0	3.0	InChI=1S/C17H16O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3	BTVSNVKVWQGSKK-UHFFFAOYSA-N	COc1cc(c2C(=O)CC(c3ccccc3O)Oc2c1OC)O
NPC147510	ISCNJOCYZXMPDO-YUOZJKDKSA-N	n.a.	n.a.	70698208	492.38	-3.901	4.336	4.673	5.0	3.0	86.99	6.0	4.0	InChI=1S/C30H52O5/c1-25(2,33)21-12-17-29(7)22(27(21,5)15-14-24(31)32)10-9-19-20(11-16-28(19,29)6)30(8)18-13-23(35-30)26(3,4)34/h19-23,33-34H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1	ISCNJOCYZXMPDO-YUOZJKDKSA-N	CC(C)([C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H](CC[C@@]23C)[C@]2(C)CC[C@@H](C(C)(C)O)O2)[C@@]1(C)CCC(=O)O)O
NPC147512	HUDRVRFMJDNTKX-GBDOURBHSA-N	n.a.	n.a.	16130308	1724.19	-1.94	1.422	2.778	48.0	27.0	810.6	24.0	12.0	InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)112-16-42-55(99)61(118-66(104)19-3-29(78)47(91)30(79)4-19)63(74(115-42)122-69(107)22-9-35(84)50(94)36(85)10-22)121-73(111)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88)52(96)56(44)100)72(110)117-60-43(17-113-71(25)109)116-75(123-70(108)23-11-37(86)51(95)38(87)12-23)64(120-68(106)21-7-33(82)49(93)34(83)8-21)62(60)119-67(105)20-5-31(80)48(92)32(81)6-20/h1-15,42-43,55,60-64,74-102H,16-17H2/t42-,43-,55-,60-,61+,62+,63-,64-,74+,75+/m1/s1	HUDRVRFMJDNTKX-GBDOURBHSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1cc2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC2=O)O[C@H]([C@@H]([C@H]3OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2)O)O)O)c(c1O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O
NPC147513	(E)-3,4-Dimethyl-Pent-2-Enoic Acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Methyl-Amide	(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide	CHEMBL344593	11113449	470.42	-5.191	5.191	6.995	3.0	0.0	23.55	6.0	4.0	InChI=1S/C31H54N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h18,20,22-28H,10-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,26+,27-,28-,30-,31+/m0/s1	WCBPBBFIAODRLI-AWUJJIRRSA-N	CC(/C(=C/C(=O)N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C)/C)C
NPC147518	OCGKWGADQOSSPQ-FHZWTMRJSA-N	n.a.	n.a.	5315792	302.22	-4.214	3.05	2.841	2.0	0.0	34.14	1.0	4.0	InChI=1S/C20H30O2/c1-17-9-5-15-19(3)8-4-7-18(2,13-21)14(19)6-10-20(15,12-17)11-16(17)22/h13-15H,4-12H2,1-3H3/t14-,15+,17+,18+,19-,20+/m1/s1	OCGKWGADQOSSPQ-FHZWTMRJSA-N	C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C=O)[C@H]4CC[C@]3(CC2=O)C1
NPC14752	TYLVGQKNNUHXIP-DAYPOXPHSA-N	n.a.	n.a.	11970038	811.32	-4.088	2.146	3.382	14.0	4.0	212.06	13.0	7.0	InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29?,30-,31+,33-,34+,35+,36?,38?,43+,44-,45+/m0/s1	TYLVGQKNNUHXIP-DAYPOXPHSA-N	CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)(C3C([C@](CC1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O
NPC147524	Khusimol	n.a.	CHEMBL511334	167519	220.18	-4.455	3.553	3.514	1.0	1.0	20.23	1.0	3.0	InChI=1S/C15H24O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1	OOYRHNIVDZZGQV-BHPKHCPMSA-N	OC[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C
NPC147531	VYCZHJIATCMHST-CEOQDNAZSA-N	n.a.	n.a.	15227227	466.22	-3.79	1.865	2.23	9.0	3.0	139.59	4.0	4.0	InChI=1S/C24H34O9/c1-12(25)31-16-11-20(3,4)24(30)8-7-14-15(21(24,5)19(16)32-13(2)26)10-23(29)17(22(14,6)28)9-18(27)33-23/h9,14-16,19,28-30H,7-8,10-11H2,1-6H3/t14-,15+,16+,19+,21+,22+,23-,24-/m1/s1	VYCZHJIATCMHST-CEOQDNAZSA-N	CC(=O)O[C@H]1CC(C)(C)[C@@]2(CC[C@@H]3[C@H](C[C@@]4(C(=CC(=O)O4)[C@@]3(C)O)O)[C@@]2(C)[C@H]1OC(=O)C)O
NPC147540	HBTODKWWQKMJQW-YBAKVSCASA-N	n.a.	n.a.	n.a.	1076.58	-3.105	1.932	1.814	22.0	13.0	353.9	16.0	8.0	InChI=1S/C53H88O22/c1-23(2)9-8-10-27(70-47-43(66)40(63)37(60)30(73-47)21-68-46-42(65)38(61)34(57)24(3)69-46)25-13-16-51(6)26(25)11-12-32-52(51,7)17-14-31-50(4,5)33(15-18-53(31,32)22-56)74-49-45(41(64)36(59)29(20-55)72-49)75-48-44(67)39(62)35(58)28(19-54)71-48/h9,22,24-49,54-55,57-67H,8,10-21H2,1-7H3/t24-,25?,26?,27?,28+,29+,30+,31?,32?,33?,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,51?,52?,53?/m0/s1	HBTODKWWQKMJQW-YBAKVSCASA-N	CC(=CCCC(C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C(CCC12C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC147542	(R)-Alpha-Methylbutyryl Alkannin	[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2R)-2-methylbutanoate	CHEMBL463441	21603524	372.16	-3.18	3.384	5.454	6.0	4.0	107.22	6.0	2.0	InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17+/m1/s1	ODQATBANLZCROD-PXAZEXFGSA-N	CC[C@@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(ccc(c2C1=O)O)O
NPC147543	HXJRGSFMHNTBIK-UFQNXWCKSA-N	n.a.	n.a.	n.a.	780.43	-4.546	2.954	3.333	14.0	7.0	210.13	7.0	8.0	InChI=1S/C41H64O14/c1-19-35(46)28(42)16-33(50-19)54-37-21(3)52-34(18-30(37)44)55-36-20(2)51-32(17-29(36)43)53-23-8-11-39(4)22(14-23)6-7-26-27(39)15-31(45)40(5)25(9-12-41(26,40)48)24-10-13-49-38(24)47/h10,19-23,25-37,42-46,48H,6-9,11-18H2,1-5H3/t19-,20-,21-,22-,23+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,39+,40+,41+/m1/s1	HXJRGSFMHNTBIK-UFQNXWCKSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H]([C@]2(C)[C@H](CC[C@]32O)C2=CCOC2=O)O)C1)O)O
NPC147561	MDUQZKJGFROTKT-JSJPKNAYSA-N	n.a.	CHEMBL374470	44419629	400.22	-4.816	3.796	4.781	5.0	0.0	61.83	5.0	4.0	InChI=1S/C24H32O5/c1-15-11-12-19(27-16(2)25)23(5)20(28-21(26)17-9-7-6-8-10-17)13-18-14-24(15,23)29-22(18,3)4/h6-10,15,18-20H,11-14H2,1-5H3/t15-,18-,19+,20+,23+,24+/m1/s1	MDUQZKJGFROTKT-JSJPKNAYSA-N	C[C@@H]1CC[C@@H]([C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)c1ccccc1)OC(=O)C
NPC14757	POZQVPIDBKNJTK-UHFFFAOYSA-N	n.a.	n.a.	434666	177.12	-1.463	1.984	1.899	2.0	0.0	12.47	1.0	2.0	InChI=1S/C11H15NO/c1-9-11(13-8-12(9)2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3	POZQVPIDBKNJTK-UHFFFAOYSA-N	CC1C(c2ccccc2)OCN1C
NPC147583	QFIOPJBPPBDOEP-YFKPBYRVSA-N	n.a.	n.a.	10998597	286.08	-2.784	0.933	2.097	5.0	2.0	75.99	2.0	3.0	InChI=1S/C11H10O5/c1-5(12)8-4-16-11(15)10-7(8)2-6(13)3-9(10)14/h2-5,12-14H,1H3/t5-/m0/s1	QFIOPJBPPBDOEP-YFKPBYRVSA-N	C[C@@H](c1coc(=O)c2c1cc(cc2O)O)O
NPC147584	CAHLQXBTMALBQE-VWMSDXGPSA-N	n.a.	n.a.	101429564	594.14	-4.47	2.145	2.649	13.0	7.0	216.58	8.0	5.0	InChI=1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1	CAHLQXBTMALBQE-VWMSDXGPSA-N	c1cc(ccc1/C=C/C(=O)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC147594	JNWQKXUWZWKUAY-UHFFFAOYSA-N	n.a.	n.a.	49993	182.13	-2.812	3.113	3.244	2.0	0.0	26.3	6.0	0.0	InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3	JNWQKXUWZWKUAY-UHFFFAOYSA-N	CCC=CCCOC(=O)C(=CC)C
NPC147597	CNAQVVPIQZVJDR-JUFWMWESSA-N	n.a.	n.a.	n.a.	640.27	-3.082	0.773	2.117	14.0	7.0	229.74	16.0	2.0	InChI=1S/C31H44O14/c1-15(2)7-9-17-11-19(28(29(39)40)44-22(34)13-31(5,41)12-21(33)42-6)18(10-8-16(3)4)23(35)27(17)45-30-26(38)25(37)24(36)20(14-32)43-30/h7-8,11,20,24-26,28,30,32,35-38,41H,9-10,12-14H2,1-6H3,(H,39,40)/t20-,24-,25+,26-,28+,30+,31-/m1/s1	CNAQVVPIQZVJDR-JUFWMWESSA-N	CC(=CCc1cc(c(CC=C(C)C)c(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@H](C(=O)O)OC(=O)C[C@@](C)(CC(=O)OC)O)C
NPC147599	HHQMQSCXARCBOK-XLEWFLIKSA-N	n.a.	n.a.	n.a.	566.16	-2.831	0.103	0.776	14.0	9.0	236.06	9.0	4.0	InChI=1S/C26H30O14/c27-9-19-20(33)21(34)22(40-25-23(35)26(36,10-28)11-37-25)24(39-19)38-18-8-14(30)3-1-12(18)2-6-16(31)15-5-4-13(29)7-17(15)32/h1-8,19-25,27-30,32-36H,9-11H2/b6-2+/t19-,20-,21+,22-,23+,24-,25+,26-/m0/s1	HHQMQSCXARCBOK-XLEWFLIKSA-N	c1cc(cc(c1/C=C/C(=O)c1ccc(cc1O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O[C@@H]1[C@H]([C@](CO)(CO1)O)O)O
NPC147616	Magnovatin A	(1S,2R,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol	CHEMBL1077913	44254704	342.15	-5.612	4.286	4.405	5.0	1.0	57.15	5.0	4.0	InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3/t12-,13-,20+/m1/s1	SDXLCXZRXWWAGW-IZDJOXEWSA-N	C[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)[C@@H](Cc1ccc2c(c1)OCO2)C
NPC147622	HCAYDPXMXLXVCV-UHFFFAOYSA-N	n.a.	n.a.	5318319	230.09	-2.654	2.376	2.119	3.0	2.0	49.69	4.0	2.0	InChI=1S/C14H14O3/c15-9-11-3-7-14(8-4-11)17-10-12-1-5-13(16)6-2-12/h1-8,15-16H,9-10H2	HCAYDPXMXLXVCV-UHFFFAOYSA-N	c1cc(ccc1COc1ccc(cc1)CO)O
NPC147628	XFUBPGKNMBCAHX-AATRIKPKSA-N	n.a.	n.a.	5321869	472.39	-6.891	4.587	11.041	3.0	1.0	46.53	24.0	1.0	InChI=1S/C16H14O6/c1-22-15-8-9(17)7-14(21)16(15)13(20)6-5-10-11(18)3-2-4-12(10)19/h2-8,17-19,21H,1H3/b6-5+	XFUBPGKNMBCAHX-AATRIKPKSA-N	COc1cc(cc(c1C(=O)/C=C/c1c(cccc1O)O)O)O
NPC147634	4-[(E,3S)-3-Hydroxy-7-(4-Hydroxyphenyl)Hept-6-Enyl]Benzene-1,2-Diol	4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol	CHEMBL1269828	49831709	314.15	-3.111	3.304	3.155	4.0	4.0	80.92	7.0	2.0	InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m0/s1	RECNHCLFPNYLCU-VQRJYJFOSA-N	O[C@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O
NPC147635	Rubriflorin B	n.a.	CHEMBL376170	16736881	554.22	-4.663	2.13	2.639	10.0	0.0	131.5	2.0	7.0	InChI=1S/C30H34O10/c1-12-19-22-21(13(2)26(35)37-22)39-30-23(19)28(5,24(12)33)7-8-29(40-30)11-14-17(10-18(32)36-6)38-27(3,4)20(14)16(31)9-15(29)25(30)34/h9,12-13,17,19,21-23H,7-8,10-11H2,1-6H3/t12-,13-,17+,19+,21+,22+,23-,28-,29-,30-/m0/s1	SJNBDGQEQVFVTG-ZGWHAFSYSA-N	COC(=O)C[C@H]1OC(C2=C1C[C@]13CC[C@]4([C@H]5[C@](O1)(C(=O)C3=CC2=O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]5[C@@H](C4=O)C)C)(C)C
NPC147642	ZPCBYJQZZRLGIS-QQHVDITLSA-N	n.a.	n.a.	46830375	542.24	-1.809	0.457	0.896	12.0	4.0	186.12	15.0	1.0	InChI=1S/C22H32O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h3-4,13-28H,9-12H2,1-2H3/b4-3+/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1	ZPCBYJQZZRLGIS-QQHVDITLSA-N	C/C=C/C#CC#CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O
NPC147646	AURKDPLYMRHYAY-UQICZJQLSA-N	n.a.	n.a.	n.a.	220.18	-5.625	4.314	4.73	1.0	0.0	12.53	0.0	3.0	InChI=1S/C15H24O/c1-11-5-4-8-15(10-16-15)13-9-14(2,3)12(13)7-6-11/h5,12-13H,4,6-10H2,1-3H3/b11-5+/t12-,13+,15-/m0/s1	AURKDPLYMRHYAY-UQICZJQLSA-N	C/C/1=C\CC[C@]2(CO2)[C@@H]2CC(C)(C)[C@H]2CC1
NPC14765	UIHHMHBYEZJGNC-UHFFFAOYSA-N	n.a.	n.a.	45052530	220.08	-2.255	-0.316	-1.906	5.0	5.0	99.34	3.0	2.0	InChI=1S/C11H12N2O3.H2O/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1H2	UIHHMHBYEZJGNC-UHFFFAOYSA-N	c1cc2c(cc1O)c(CC(C(=O)O)N)c[nH]2.O
NPC147654	Caffeic Acid 3,4-Dihydroxyphenethyl Ester	2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL1088583	637829	316.09	-2.632	2.982	2.709	6.0	4.0	107.22	6.0	2.0	InChI=1S/C17H16O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-6,9-10,18-21H,7-8H2/b6-3+	CCHKZGVRIOKSEE-ZZXKWVIFSA-N	O=C(/C=C/c1ccc(c(c1)O)O)OCCc1ccc(c(c1)O)O
NPC147656	JSWOSPDHAFLJHZ-UHFFFAOYSA-N	n.a.	n.a.	12314812	212.12	-5.591	3.87	4.815	1.0	0.0	13.14	0.0	3.0	InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3	JSWOSPDHAFLJHZ-UHFFFAOYSA-N	CC1=Cc2c(CC1)c(C)cc1c2c(C)co1
NPC147661	QIAVRJHHAWLZNB-RLPYSRNMSA-N	n.a.	n.a.	5491920	626.15	-0.12	-0.598	-1.293	17.0	11.0	305.34	15.0	3.0	InChI=1S/C27H30O17/c28-6-15(33)21(37)22(38)16(34)7-42-8-17(35)23(39)24(40)18(36)9-43-27-25(41)20-14(32)4-11(29)5-19(20)44-26(27)10-1-2-12(30)13(31)3-10/h1-5,15-18,28-40H,6-9H2/b22-21+,24-23+	QIAVRJHHAWLZNB-RLPYSRNMSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)OCC(/C(=C(/C(COCC(/C(=C(/C(CO)O)\O)/O)O)O)\O)/O)O)O)O
NPC147680	YOFJICCEYZGYDM-LNKOTQQESA-N	n.a.	n.a.	n.a.	442.31	-4.326	3.867	3.849	4.0	2.0	66.76	2.0	5.0	InChI=1S/C28H42O4/c1-16(23-15-28(6,31)25(2,3)32-23)19-7-8-20-24-21(10-12-27(19,20)5)26(4)11-9-18(29)13-17(26)14-22(24)30/h9,11,13,16,19-24,30-31H,7-8,10,12,14-15H2,1-6H3/t16-,19-,20+,21+,22+,23+,24+,26+,27+,28-/m0/s1	YOFJICCEYZGYDM-LNKOTQQESA-N	C[C@@H]([C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]12C)[C@]1(C)C=CC(=O)C=C1C[C@H]3O)[C@H]1C[C@@](C)(C(C)(C)O1)O
NPC147683	PUUHOUOZIIUOQD-PMTFRHIJSA-N	n.a.	n.a.	n.a.	1074.6	-3.544	2.335	2.254	21.0	13.0	336.83	10.0	9.0	InChI=1S/C54H90O21/c1-21-22(2)25-11-15-52(8)26(33(25)54(10,67)23(21)3)17-27(57)45-51(7)14-13-32(50(5,6)31(51)12-16-53(45,52)9)72-48-44(75-46-40(65)37(62)34(59)24(4)69-46)42(28(58)20-68-48)73-49-43(39(64)36(61)30(19-56)71-49)74-47-41(66)38(63)35(60)29(18-55)70-47/h21-25,27-32,34-49,55-67H,11-20H2,1-10H3/t21-,22+,23+,24-,25?,27?,28-,29+,30+,31?,32?,34-,35+,36+,37+,38-,39-,40+,41+,42-,43+,44+,45?,46-,47-,48-,49-,51-,52+,53+,54+/m0/s1	PUUHOUOZIIUOQD-PMTFRHIJSA-N	C[C@H]1[C@@H](C)C2CC[C@]3(C)C(=C2[C@@](C)([C@@H]1C)O)CC(C1[C@@]2(C)CCC(C(C)(C)C2CC[C@@]31C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O
NPC147686	Liquirtigenin	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL252642	114829	256.07	-4.088	2.458	2.533	4.0	2.0	66.76	1.0	3.0	InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1	FURUXTVZLHCCNA-AWEZNQCLSA-N	c1cc(ccc1[C@@H]1CC(=O)c2ccc(cc2O1)O)O
NPC147688	4-Hydroxyisolonchocarpin	(E)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL448217	5321800	322.12	-3.547	3.989	4.546	4.0	2.0	66.76	3.0	3.0	InChI=1S/C20H18O4/c1-20(2)10-9-14-11-16(18(23)12-19(14)24-20)17(22)8-5-13-3-6-15(21)7-4-13/h3-12,21,23H,1-2H3/b8-5+	LYPURLGLYLCBSU-VMPITWQZSA-N	CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(cc3)O)c(cc2O1)O
NPC147691	Eucalyptin A	3-[[(1aR,4R,4aR,7R,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde	CHEMBL2171206	70678116	472.28	-3.363	4.719	7.081	6.0	4.0	115.06	6.0	4.0	InChI=1S/C28H40O6/c1-14(2)11-19(30)20-24(32)15(23(31)16(13-29)25(20)33)12-27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h13-14,17-18,21-22,31-34H,7-12H2,1-6H3/t17-,18-,21-,22-,27-,28-/m1/s1	FIAVDQNPFGKTBO-WQHFGFHISA-N	O=Cc1c(O)c(C[C@@]2(C)CC[C@@H]3[C@@H]2[C@H]2[C@H](C2(C)C)CC[C@@]3(C)O)c(c(c1O)C(=O)CC(C)C)O
NPC147696	VLJOWGMLRJTNDQ-UHFFFAOYSA-N	n.a.	n.a.	480816	382.21	-3.156	3.897	6.554	4.0	4.0	80.92	7.0	2.0	InChI=1S/C24H30O4/c1-15(2)5-10-19-18(9-7-17-8-12-21(25)23(27)13-17)14-22(26)20(24(19)28)11-6-16(3)4/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3	VLJOWGMLRJTNDQ-UHFFFAOYSA-N	CC(=CCc1c(CCc2ccc(c(c2)O)O)cc(c(CC=C(C)C)c1O)O)C
NPC1477	Eryvarin D	9-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromen-3-ol	CHEMBL1097045	15546808	336.14	-5.159	4.287	5.518	4.0	1.0	51.83	3.0	4.0	InChI=1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3	BYZVMAQRPFEPSV-UHFFFAOYSA-N	COc1ccc2c(c1CC=C(C)C)oc1c2COc2c1ccc(c2)O
NPC147703	UQDRWSKYMXNNHX-JYXJIEJFSA-N	n.a.	n.a.	24879226	292.17	-2.753	0.762	1.444	4.0	1.0	71.44	1.0	3.0	InChI=1S/C17H24O4/c1-16-6-3-7-17(2,15(20)21)14(16)9-13(19)11-8-10(18)4-5-12(11)16/h8,12-14,19H,3-7,9H2,1-2H3,(H,20,21)/p-1/t12-,13+,14+,16+,17+/m0/s1	UQDRWSKYMXNNHX-JYXJIEJFSA-N	C[C@@]12CCC[C@](C)([C@@H]2C[C@H](C2=CC(=O)CC[C@H]12)O)C(=O)[O-]
NPC147707	(+)-Miliusane V	N-[(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide	CHEMBL201503	11624740	363.2	-3.794	1.744	1.945	6.0	2.0	92.7	6.0	2.0	InChI=1S/C20H29NO5/c1-12(2)6-5-7-13(3)8-18-20(11-19(25)26-18)10-16(23)15(9-17(20)24)21-14(4)22/h6,8,15-16,18,23H,5,7,9-11H2,1-4H3,(H,21,22)/b13-8+/t15-,16+,18-,20+/m1/s1	IFURIYNUZYASFB-ROJMHPMNSA-N	C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@@H](CC2=O)N=C(O)C)/CCC=C(C)C
NPC147711	SOHAFBHCOPECDB-UHFFFAOYSA-N	n.a.	n.a.	542120	726.27	-3.599	1.327	2.669	12.0	2.0	179.8	2.0	11.0	InChI=1S/C19H18O7/c1-7-6-11(20)8(2)15-12(7)19(23)26-17-10(4)14(21)13(18(22)24-5)9(3)16(17)25-15/h6,20-21H,1-5H3	SOHAFBHCOPECDB-UHFFFAOYSA-N	Cc1cc(c(C)c2c1C(=O)Oc1c(C)c(c(c(C)c1O2)C(=O)OC)O)O
NPC147712	CXBGOBGJHGGWIE-IYJDUVQVSA-O	n.a.	n.a.	n.a.	406.25	-5.74	4.464	5.702	3.0	0.0	43.37	1.0	6.0	InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25-/m0/s1	CXBGOBGJHGGWIE-IYJDUVQVSA-O	CC[C@@]12C=CCN3CC[C@]4(c5ccc(cc5[NH+](C)[C@H]4[C@]([C@@H]2OC(=O)C)(C(=O)OC)O)OC)[C@H]13
NPC147714	JJQWPDOBJQPJCS-UHFFFAOYSA-N	n.a.	n.a.	5318051	668.12	-2.13	-0.258	-0.941	19.0	11.0	323.8	11.0	4.0	InChI=1S/C28H28O19/c1-43-27(42)23-18(10(24(38)39)6-16(34)45-23)17-11(5-14(32)20(36)21(17)37)26(41)46-22-15(33)4-9(7-29)44-28(22)47-25(40)8-2-12(30)19(35)13(31)3-8/h2-3,5,9-10,15,18,22-23,28-33,35-37H,4,6-7H2,1H3,(H,38,39)	JJQWPDOBJQPJCS-UHFFFAOYSA-N	COC(=O)C1C(C(CC(=O)O1)C(=O)O)c1c(cc(c(c1O)O)O)C(=O)OC1C(CC(CO)OC1OC(=O)c1cc(c(c(c1)O)O)O)O
NPC147722	NODZICYHUGDVAM-DAGMQNCNSA-N	n.a.	n.a.	10821789	198.09	-1.4	0.524	0.455	4.0	1.0	63.6	0.0	2.0	InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10-/m1/s1	NODZICYHUGDVAM-DAGMQNCNSA-N	C[C@@H]1[C@H]2CC(=O)[C@@](C)(C[C@H]2OC1=O)O
NPC147723	AEVLWICMAHGAMS-JTQLQIEISA-N	n.a.	n.a.	12305140	152.12	-2.504	2.818	2.954	1.0	0.0	17.07	2.0	1.0	InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3/t10-/m0/s1	AEVLWICMAHGAMS-JTQLQIEISA-N	CC(C)[C@H]1CC=C(CC1)C=O
NPC147734	OYOMKXPSOXDUMB-WHORRAODSA-N	n.a.	n.a.	n.a.	782.38	-0.409	5.286	11.857	8.0	7.0	150.84	12.0	6.0	InChI=1S/C50H54O8/c1-26(2)11-9-13-28(5)15-16-33-38(51)25-37-43(35-20-31(8)22-40(53)45(35)50(57)47(37)48(33)55)42-34-19-30(7)21-39(52)44(34)49(56)46-36(42)23-32(24-41(46)54)58-18-17-29(6)14-10-12-27(3)4/h11-12,15,17,19-25,42-43,51-55H,9-10,13-14,16,18H2,1-8H3/b28-15+,29-17+/t42-,43+/m0/s1	OYOMKXPSOXDUMB-WHORRAODSA-N	CC(=CCC/C(=C/Cc1c(cc2[C@@H](c3cc(C)cc(c3C(=O)c2c1O)O)[C@H]1c2cc(C)cc(c2C(=O)c2c1cc(cc2O)OC/C=C(\C)/CCC=C(C)C)O)O)/C)C
NPC14774	LGSIUDXMEDKEPY-OALUTQOASA-N	n.a.	n.a.	101572265	376.22	-4.4	2.886	3.844	5.0	1.0	64.99	5.0	3.0	InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3/t18-,19-/m0/s1	LGSIUDXMEDKEPY-OALUTQOASA-N	CCCCCCCCC[C@@H](C[C@H](CCc1ccc(c(c1)OC)O)O)O
NPC147742	YHBUQBJHSRGZNF-VGOFMYFVSA-N	n.a.	n.a.	5315468	204.19	-5.873	4.701	5.882	0.0	0.0	0.0	3.0	1.0	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+	YHBUQBJHSRGZNF-VGOFMYFVSA-N	CC(=CC/C=C(\C)/C1CC=C(C)CC1)C
NPC147743	Cinnamtannin D1	n.a.	CHEMBL1213876	46173958	864.19	-4.136	1.9	4.224	18.0	14.0	320.14	4.0	10.0	InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1	BYSRPHRKESMCPO-HMQYECKYSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c([C@H]3c4c(cc5c([C@H]6c7c(cc(cc7O[C@](c7ccc(c(c7)O)O)([C@@H]6O)O5)O)O)c4O[C@H](c4ccc(c(c4)O)O)[C@@H]3O)O)c2O1)O)O)O)O)O
NPC147752	MDNYVQDDJXPPGW-UHFFFAOYSA-N	n.a.	n.a.	n.a.	368.13	-3.475	2.233	4.505	6.0	4.0	111.13	3.0	3.0	InChI=1S/C21H20O6/c1-10(2)4-5-12-13(6-7-15(22)18(12)24)21-20(26)19(25)14-8-11(3)16(23)9-17(14)27-21/h4,6-9,22-24,26H,5H2,1-3H3	MDNYVQDDJXPPGW-UHFFFAOYSA-N	CC(=CCc1c(ccc(c1O)O)c1c(c(=O)c2cc(C)c(cc2o1)O)O)C
NPC147753	Solasonine	n.a.	CHEMBL438956	119247	883.49	-3.238	2.15	2.002	17.0	10.0	258.71	8.0	9.0	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1	QCTMYNGDIBTNSK-XEAAVONHSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)NC1
NPC147754	MEKVEXUSONMODA-FVWCLLPLSA-N	n.a.	n.a.	57394605	336.18	-4.089	2.323	2.011	4.0	2.0	55.56	0.0	6.0	InChI=1S/C21H24N2O2/c22-17-10-13-12-4-3-8-21(17)14-5-1-2-6-15(14)23-18(24)11-16(25-9-7-12)19(13)20(21)23/h1-2,5-7,13,16-17,19-20H,3-4,8-11,22H2/t13-,16-,17-,19-,20-,21+/m0/s1	MEKVEXUSONMODA-FVWCLLPLSA-N	c1ccc2c(c1)[C@]13CCCC4=CCO[C@H]5CC(=O)N2[C@H]3[C@H]5[C@H]4C[C@@H]1N
NPC147757	6-Hydroxy-Isosclerone	(4S)-4,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one	CHEMBL510767	44585560	194.06	-1.797	0.818	1.177	4.0	3.0	77.76	0.0	2.0	InChI=1S/C10H10O4/c11-5-3-6-7(12)1-2-8(13)10(6)9(14)4-5/h3-4,7,11-12,14H,1-2H2/t7-/m0/s1	YIIXGDYMMKWBPB-ZETCQYMHSA-N	Oc1cc2[C@@H](O)CCC(=O)c2c(c1)O
NPC147759	CUWOCEBPPUEJCN-WILIPAAYSA-N	n.a.	n.a.	5318748	436.17	-2.487	1.019	1.15	9.0	2.0	128.59	6.0	3.0	InChI=1S/C22H28O9/c1-7-10(2)19(24)30-17-14-11(3)20(25)29-16(14)15-13(8-9-21(15,5)31-27)22(6,26)18(17)28-12(4)23/h7-9,13-18,26-27H,3H2,1-2,4-6H3/b10-7-/t13-,14+,15+,16+,17-,18-,21-,22+/m1/s1	CUWOCEBPPUEJCN-WILIPAAYSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H](C=C[C@@]2(C)OO)[C@@](C)([C@@H]1OC(=O)C)O
NPC14776	HXEACLLIILLPRG-IXMPRESVSA-N	n.a.	n.a.	10796770	250.19	-3.375	3.199	3.492	2.0	1.0	37.3	2.0	2.0	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1/i6+2	HXEACLLIILLPRG-IXMPRESVSA-N	C1CCN[C@H](C1)[14C](=O)O
NPC147762	PMIJOJQWNBZWIA-UHFFFAOYSA-N	n.a.	n.a.	158015	205.07	-2.106	1.366	1.069	4.0	1.0	51.46	1.0	2.0	InChI=1S/C11H11NO3/c1-12-9-4-3-7(13)5-8(9)10(15-2)6-11(12)14/h3-6,13H,1-2H3	PMIJOJQWNBZWIA-UHFFFAOYSA-N	Cn1c2ccc(cc2c(cc1=O)OC)O
NPC147776	NFGXPXULMFBCLB-ZIFCJYIRSA-N	n.a.	n.a.	n.a.	357.12	-3.417	1.722	0.71	7.0	3.0	89.41	1.0	5.0	InChI=1S/C19H19NO6/c1-23-14-6-9-4-5-20-16-10-2-3-13-18(25-8-24-13)15(10)19(22)26-17(16)11(9)7-12(14)21/h2-3,6-7,16-17,19-22H,4-5,8H2,1H3/t16-,17+,19-/m1/s1	NFGXPXULMFBCLB-ZIFCJYIRSA-N	COc1cc2CCN[C@@H]3c4ccc5c(c4[C@H](O)O[C@H]3c2cc1O)OCO5
NPC147783	LWUNJRGHXMLAPI-UHFFFAOYSA-N	n.a.	n.a.	572960	168.12	-1.775	1.058	0.98	2.0	1.0	37.3	3.0	1.0	InChI=1S/C10H16O2/c1-8-4-2-3-5-10(8)9(6-11)7-12/h6,9,12H,2-5,7H2,1H3	LWUNJRGHXMLAPI-UHFFFAOYSA-N	CC1=C(CCCC1)C(C=O)CO
NPC147784	WYJKGKPQXWDIQP-BRUWWATDSA-N	n.a.	n.a.	11141639	316.24	-4.49	4.088	4.23	2.0	0.0	26.3	5.0	2.0	InChI=1S/C21H32O2/c1-7-15(2)9-11-17-16(3)10-12-18-20(17,4)13-8-14-21(18,5)19(22)23-6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20+,21-/m0/s1	WYJKGKPQXWDIQP-BRUWWATDSA-N	C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)/C
NPC147785	XVQBITVGCMDUAS-SBQHANAMSA-N	n.a.	n.a.	101188396	444.18	-4.111	1.458	1.867	8.0	0.0	120.88	4.0	4.0	InChI=1S/C24H28O8/c1-10-8-24(10)19(29)16-18(28)17(27)15-14(7-13(31-11(2)25)9-22(15,4)5)23(16,6)20(30)21(24)32-12(3)26/h10,13,21,28H,7-9H2,1-6H3/t10?,13-,21+,23+,24-/m1/s1	XVQBITVGCMDUAS-SBQHANAMSA-N	CC1C[C@@]21C(=O)C1=C(C(=O)C3=C(C[C@H](CC3(C)C)OC(=O)C)[C@]1(C)C(=O)[C@@H]2OC(=O)C)O
NPC147787	SUNYLGIAMKNXMN-GLWILYKISA-N	n.a.	n.a.	10100589	634.37	-3.284	0.944	2.092	10.0	6.0	173.98	7.0	6.0	InChI=1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1	SUNYLGIAMKNXMN-GLWILYKISA-N	C[C@H](CC(=O)[C@@H](C(C)(C)O)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35[C@H](C[C@]12C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC147795	DEQKXGXANSEDAD-BSLNNEFRSA-N	n.a.	n.a.	n.a.	280.13	-2.534	1.242	0.791	5.0	2.0	75.99	1.0	2.0	InChI=1S/C15H20O5/c1-8-4-5-12(20-18)9(2)7-13-14(11(16)6-8)10(3)15(17)19-13/h6-7,11-14,16,18H,3-5H2,1-2H3/b8-6+,9-7+/t11-,12+,13+,14+/m1/s1	DEQKXGXANSEDAD-BSLNNEFRSA-N	C/C/1=C\[C@H]([C@@H]2C(=C)C(=O)O[C@H]2/C=C(\C)/[C@H](CC1)OO)O
NPC147796	YOQIGAVHLYFIAF-GBKWMQNZSA-N	n.a.	n.a.	n.a.	364.19	-3.731	2.726	2.452	6.0	2.0	93.06	3.0	3.0	InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6-/t12-,13+,14-,16+,19+,20-/m0/s1	YOQIGAVHLYFIAF-GBKWMQNZSA-N	C/C=C(/C)\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(C[C@H]2CC[C@@H]([C@H](C)[C@@]12C)O)O
NPC147800	YLHXSKZGPASTOD-UPPXEMQLSA-N	n.a.	n.a.	n.a.	922.53	-4.864	2.862	3.882	16.0	4.0	207.36	14.0	7.0	InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32-,33-,34-,35-,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48-,49+/m1/s1	YLHXSKZGPASTOD-UPPXEMQLSA-N	CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](CC3=CC[C@@]2([C@@]2(CC[C@@](C(=O)C)([C@@]12C)O)O)O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)OC)OC)OC)/C
NPC147802	UGXGNDFGUYJPTJ-SVVOPOECSA-N	n.a.	n.a.	101506968	664.37	-2.816	0.904	0.924	14.0	9.0	228.22	8.0	5.0	InChI=1S/C32H56O14/c1-29(2)17-6-10-31(4)18(30(17,3)9-8-20(29)45-28-26(41)24(39)22(37)16(13-34)44-28)7-11-32(5,46-31)19(35)14-42-27-25(40)23(38)21(36)15(12-33)43-27/h15-28,33-41H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20-,21-,22-,23+,24+,25-,26-,27-,28+,30-,31+,32-/m1/s1	UGXGNDFGUYJPTJ-SVVOPOECSA-N	CC1(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@](C)([C@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O3)[C@]2(C)CC[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC147807	BWWDLKVKPVKBGJ-LODGOARESA-N	n.a.	n.a.	5458757	278.12	-3.984	0.709	0.854	5.0	1.0	71.59	1.0	5.0	InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7?,8-,9?,10-,11+,13+,14-,15+/m1/s1	BWWDLKVKPVKBGJ-LODGOARESA-N	C=C(C)[C@@H]1C2C[C@@]3(C)[C@@]4(CO4)[C@H]4[C@@H]([C@]3(C1C(=O)O2)O)O4
NPC147812	IOPQLDLYPZSAEX-UHFFFAOYSA-N	n.a.	n.a.	n.a.	190.07	-0.452	-1.288	-1.571	8.0	2.0	83.14	3.0	1.0	InChI=1S/C5H10N4O4/c1-4(10)8-3-9(7-13-6-8)12-5(2)11/h6-7H,3H2,1-2H3	IOPQLDLYPZSAEX-UHFFFAOYSA-N	CC(=O)N1CN(NON1)OC(=O)C
NPC147816	JNHKVMWTQCZYHK-GRZPXJOKSA-N	n.a.	n.a.	13895724	248.14	-2.876	2.269	1.995	3.0	1.0	46.53	0.0	2.0	InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13-,14-/m0/s1	JNHKVMWTQCZYHK-GRZPXJOKSA-N	C/C/1=C\[C@H]2[C@@H](CCC(=C)[C@H](CC1)O)C(=C)C(=O)O2
NPC147819	BCJMNZRQJAVDLD-NDSMPIIESA-N	n.a.	n.a.	11870297	351.17	-1.778	1.077	1.346	7.0	2.0	96.3	1.0	3.0	InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14+,15-,18-/m0/s1	BCJMNZRQJAVDLD-NDSMPIIESA-N	C/C=C/1\C[C@H](C)[C@@](CO)(C(=O)OCC2=CCN3CC[C@H]([C@H]23)OC1=O)O
NPC14782	GZFKAVWTLKZZPF-CVZATPLPSA-N	n.a.	n.a.	n.a.	470.19	-4.879	1.32	2.613	8.0	0.0	104.57	1.0	7.0	InChI=1S/C26H30O8/c1-22(2)18-14(27)10-24(4)15(25(18)12-31-17(28)9-16(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,15-16,18-20H,5,7,9-10,12H2,1-4H3/t15-,16-,18-,19-,20+,23-,24+,25-,26+/m0/s1	GZFKAVWTLKZZPF-CVZATPLPSA-N	CC1(C)[C@@H]2C(=O)C[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@]34O5)[C@@]32COC(=O)C[C@@H]3O1
NPC147821	7R,8S-Guaiacylglycerol-8-O-4'-(Coniferyl Alcohol)Ether	(1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol	CHEMBL1761713	14274760	376.15	-2.624	1.396	0.843	7.0	4.0	108.61	9.0	2.0	InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1	FYEZJIXULOZDRT-YIYNPQHWSA-N	COc1cc(ccc1O)[C@H]([C@H](CO)Oc1ccc(/C=C/CO)cc1OC)O
NPC147824	Furan-2(5H)-One	2H-furan-5-one	CHEMBL166223	10341	84.02	-0.098	0.971	0.678	2.0	1.0	33.37	0.0	1.0	InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2	VIHAEDVKXSOUAT-UHFFFAOYSA-N	C1OC(=O)C=C1
NPC147827	ARZSGVZNVGEBHV-QOAGTBBCSA-N	n.a.	n.a.	n.a.	266.15	-3.02	2.553	2.569	4.0	3.0	73.83	0.0	3.0	InChI=1S/C15H22O4/c1-7-8-4-15(2,3)5-9(8)13(17)10-6-19-14(18)11(10)12(7)16/h7-9,12-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,12-,13+/m1/s1	ARZSGVZNVGEBHV-QOAGTBBCSA-N	C[C@@H]1[C@H]2CC(C)(C)C[C@H]2[C@@H](C2=C([C@@H]1O)C(=O)OC2)O
NPC147833	ZKQZHWSHCZDGAY-CXDOEFTCSA-N	n.a.	n.a.	n.a.	407.95	-4.9	3.892	4.93	1.0	0.0	9.23	6.0	1.0	InChI=1S/C15H19Br2ClO/c1-3-5-6-7-13(18)15-10-12(17)14(19-15)9-8-11(16)4-2/h1,5-6,8-9,11-15H,4,7,10H2,2H3/b6-5-,9-8-/t11-,12-,13-,14-,15+/m1/s1	ZKQZHWSHCZDGAY-CXDOEFTCSA-N	C#C/C=C\C[C@H]([C@@H]1C[C@H]([C@@H](/C=C\[C@@H](CC)Br)O1)Br)Cl
NPC147835	KWVISVAMQJWJSZ-UHFFFAOYSA-N	n.a.	CHEMBL1964743	5250	413.33	-5.038	4.597	5.075	3.0	2.0	41.49	0.0	6.0	InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3	KWVISVAMQJWJSZ-UHFFFAOYSA-N	CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C
NPC147850	OQYFURUBPANIIX-BBRMVZONSA-N	n.a.	n.a.	91115345	303.19	-1.064	1.413	1.313	5.0	4.0	77.15	8.0	2.0	InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1	OQYFURUBPANIIX-BBRMVZONSA-N	CC(C)[C@@H](C(=N[C@@H](Cc1c[nH]c2ccccc12)CO)O)NC
NPC14786	FVIYCYAHKMJVJK-UHFFFAOYSA-N	n.a.	n.a.	5281640	258.05	-3.46	2.704	2.924	5.0	2.0	79.9	1.0	3.0	InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3	FVIYCYAHKMJVJK-UHFFFAOYSA-N	COc1ccc2c(c1)c(=O)c1c(cc(cc1o2)O)O
NPC147869	NWAYYOQRSAEORM-GQAVTEOGSA-N	n.a.	n.a.	n.a.	554.29	-3.965	3.954	4.208	8.0	3.0	108.89	9.0	5.0	InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17+,18-/m1/s1	NWAYYOQRSAEORM-GQAVTEOGSA-N	CC(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]3O)[C@@H]2C1)OCO5
NPC147883	IDRPODWUMQYTSV-PKNLABSHSA-N	n.a.	n.a.	100936445	482.38	-5.808	5.498	6.464	3.0	0.0	43.37	2.0	5.0	InChI=1S/C32H50O3/c1-19-18-25(34)30(7)16-17-31(8)22(27(30)20(19)2)10-11-24-29(6)14-13-26(35-21(3)33)28(4,5)23(29)12-15-32(24,31)9/h18,20,22-24,26-27H,10-17H2,1-9H3/t20-,22-,23+,24-,26+,27-,29+,30+,31-,32-/m1/s1	IDRPODWUMQYTSV-PKNLABSHSA-N	CC1=CC(=O)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)[C@H]2[C@@H]1C
NPC14789	OOBUWQHEQCCUMN-HSZRKNLNSA-N	n.a.	n.a.	n.a.	468.14	-3.933	1.5	3.155	9.0	0.0	122.25	6.0	5.0	InChI=1S/C25H24O9/c1-13-9-17(26)19(32-21(28)14-5-7-30-11-14)24(4)20(33-22(29)15-6-8-31-12-15)18(27)16-10-25(13,24)34-23(16,2)3/h5-9,11-12,16,19-20H,10H2,1-4H3/t16-,19+,20+,24-,25-/m0/s1	OOBUWQHEQCCUMN-HSZRKNLNSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@@H](C(=O)[C@@H]3C[C@]12OC3(C)C)OC(=O)c1ccoc1)OC(=O)c1ccoc1
NPC147905	GCERPZSZVAOMGR-QOFCDOINSA-N	n.a.	n.a.	n.a.	521.28	-5.074	3.415	3.934	7.0	1.0	98.77	4.0	4.0	InChI=1S/C31H39NO6/c1-19-10-8-14-24(34)16-17-27(35)38-31-25(15-9-11-19)29(37-22(4)33)21(3)20(2)28(31)26(32-30(31)36)18-23-12-6-5-7-13-23/h5-7,9,12-13,15-17,19-20,24-26,28-29,34H,3,8,10-11,14,18H2,1-2,4H3,(H,32,36)/b15-9+,17-16+/t19-,20-,24-,25+,26+,28+,29-,31-/m1/s1	GCERPZSZVAOMGR-QOFCDOINSA-N	C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@@H](C)[C@H]2[C@H](Cc1ccccc1)N=C3O)OC(=O)C)O
NPC147908	ILTUMCBJXJHDGN-RLAMSQCZSA-N	n.a.	n.a.	n.a.	416.22	-4.911	3.725	4.022	6.0	1.0	85.97	8.0	3.0	InChI=1S/C24H32O6/c1-7-17(25)11-20(26)29-18-9-8-16-10-19-21(14(4)12-28-19)22(24(16,6)15(18)5)30-23(27)13(2)3/h7,12,15-18,22,25H,1-2,8-11H2,3-6H3/t15-,16+,17-,18-,22+,24+/m0/s1	ILTUMCBJXJHDGN-RLAMSQCZSA-N	C=C[C@@H](CC(=O)O[C@H]1CC[C@@H]2Cc3c(c(C)co3)[C@H]([C@]2(C)[C@H]1C)OC(=O)C(=C)C)O
NPC147920	UAEHAKMCIFYYGZ-UHFFFAOYSA-N	n.a.	n.a.	5315354	345.21	-6.906	5.227	6.926	2.0	1.0	25.02	0.0	6.0	InChI=1S/C24H27NO/c1-12-6-7-17-14(10-12)15-11-13(2)22-18(21(15)25-17)20-19-16(23(20,3)4)8-9-24(19,5)26-22/h6-7,10-11,16,19-20,25H,8-9H2,1-5H3	UAEHAKMCIFYYGZ-UHFFFAOYSA-N	Cc1ccc2c(c1)c1cc(C)c3c(C4C5C(CCC5(C)O3)C4(C)C)c1[nH]2
NPC147921	Hydroxylindestenolide	(4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-3,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one	CHEMBL1079724	46883415	246.13	-3.318	2.85	2.792	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6-7,10-11,17H,1,5,8H2,2-3H3/t10?,11-,14+,15-/m0/s1	BCKDXTZTXHTKQP-BDHHQKMPSA-N	C=C1CC=C[C@]2(C)C[C@]3(C(=C[C@@H]12)C(C)C(=O)O3)O
NPC147923	DMPZOHHHRRENRS-UHFFFAOYSA-N	n.a.	n.a.	5316858	330.04	-4.241	1.453	1.433	8.0	2.0	119.34	2.0	4.0	InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3	DMPZOHHHRRENRS-UHFFFAOYSA-N	COc1cc2c3c4c(cc(c(c4oc2=O)O)O)c(=O)oc3c1OC
NPC147934	PRITZUOAMIVROM-DNZWLJDLSA-N	n.a.	n.a.	60151314	472.15	-4.109	2.979	3.295	7.0	7.0	141.61	4.0	5.0	InChI=1S/C28H24O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)27(22-12-21(33)13-23(34)26(22)24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27-35H/t24-,25-,27-,28+/m0/s1	PRITZUOAMIVROM-DNZWLJDLSA-N	c1cc(ccc1[C@H]1[C@H](c2cc(cc(c2)O)O)[C@H](c2cc(cc(c12)O)O)[C@@H](c1ccc(cc1)O)O)O
NPC147952	UWNPJVFSZBPJQO-MRVPVSSYSA-N	n.a.	n.a.	11127336	202.13	0.062	-2.449	-3.178	5.0	1.0	69.23	6.0	0.0	InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/t8-/m1/s1	UWNPJVFSZBPJQO-MRVPVSSYSA-N	CC(=N[C@H](CC(=O)[O-])C[N+](C)(C)C)O
NPC147954	(8S,9R,10R,13R,14S,16R,17R)-17-Acetyl-2,16-Dihydroxy-4,4,9,13,14-Pentamethyl-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[A]Phenanthrene-3,11-Dione	(8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione	CHEMBL2017892	70681229	400.22	-4.156	1.888	2.13	5.0	1.0	88.51	1.0	4.0	InChI=1S/C24H32O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,9,14,16-17,19,26-27H,8,10-11H2,1-6H3/t14-,16-,17+,19+,22+,23-,24+/m1/s1	YDJNVIWFYBBVAK-XDISOHHISA-N	CC(=O)[C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(C(=O)C4(C)C)O)[C@]3(C)C(=O)C[C@]12C)O
NPC147957	Isoindigo	(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one	CHEMBL515155	5318575	262.07	-3.742	2.008	2.776	4.0	2.0	65.45	1.0	4.0	InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8H,(H,17,19)(H,18,20)/b14-13+	MLCPSWPIYHDOKG-BUHFOSPRSA-N	OC1=Nc2c(/C/1=C/1\C(=Nc3c1cccc3)O)cccc2
NPC147960	CUJWFXHCPVQMHD-GFJLKBKBSA-N	n.a.	n.a.	54769492	644.21	-3.978	0.969	1.657	14.0	10.0	247.06	8.0	5.0	InChI=1S/C32H36O14/c1-12(2)7-16(36)23-20(45-32-30(43)29(42)26(39)21(11-33)46-32)10-18(38)24(27(23)40)25-22-17(37)8-15(35)9-19(22)44-31(28(25)41)13-3-5-14(34)6-4-13/h3-6,8-10,12,21,25-26,28-35,37-43H,7,11H2,1-2H3/t21-,25+,26-,28+,29+,30-,31+,32-/m1/s1	CUJWFXHCPVQMHD-GFJLKBKBSA-N	CC(C)CC(=O)c1c(cc(c([C@@H]2c3c(cc(cc3O[C@@H](c3ccc(cc3)O)[C@H]2O)O)O)c1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC147968	XBEKEEHRCHYJLE-KUIBVCACSA-N	n.a.	n.a.	n.a.	666.28	-6.077	3.411	5.255	9.0	0.0	110.5	2.0	11.0	InChI=1S/C40H42O9/c1-35-16-28(48-33(42)24(35)9-11-38-19-45-32(41)25(38)5-4-6-29(35)38)22-15-26-23-7-8-30-36(2)17-27(21-10-14-44-18-21)49-37(36,3)12-13-39(30)20-46-34(43)40(23,39)31(22)47-26/h4-8,10,14-15,18,23-28,30-31H,9,11-13,16-17,19-20H2,1-3H3/t23-,24-,25+,26+,27+,28-,30-,31-,35+,36-,37-,38-,39+,40-/m1/s1	XBEKEEHRCHYJLE-KUIBVCACSA-N	C[C@]12C[C@H](C3=C[C@H]4[C@H]5C=C[C@@H]6[C@@]7(C)C[C@@H](c8ccoc8)O[C@]7(C)CC[C@@]76COC(=O)[C@]57[C@@H]3O4)OC(=O)[C@H]1CC[C@@]13COC(=O)[C@@H]1C=CC=C23
NPC147969	DDJITDJHDCLHOK-VAHIDXFOSA-N	n.a.	n.a.	5317429	316.2	-5.048	5.265	4.665	3.0	0.0	39.44	3.0	3.0	InChI=1S/C20H28O3/c1-6-12(2)19(21)23-16-7-14(4)20(5)10-17-13(3)11-22-18(17)9-15(20)8-16/h6,11,14-16H,7-10H2,1-5H3/b12-6-/t14-,15+,16+,20+/m0/s1	DDJITDJHDCLHOK-VAHIDXFOSA-N	C/C=C(/C)\C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3C[C@H]2C1
NPC147983	Folic Acid	(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid	CHEMBL1622	6037	441.14	-3.899	-0.734	-2.489	13.0	7.0	214.01	10.0	3.0	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1	OVBPIULPVIDEAO-LBPRGKRZSA-N	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(=N)[nH]2
NPC147985	ANJTVLIZGCUXLD-VEDVMXKPSA-N	n.a.	n.a.	6708720	190.11	0.572	0.701	0.421	3.0	1.0	34.03	0.0	3.0	InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9?/m1/s1	ANJTVLIZGCUXLD-VEDVMXKPSA-N	c1cc2C3C[C@H](CNC3)Cn2c(=O)c1
NPC147990	HDEVIKJSKVDTJB-UHFFFAOYSA-N	n.a.	n.a.	77519186	181.07	-0.016	-2.293	-2.268	6.0	6.0	121.38	0.0	1.0	InChI=1S/C16H18O4/c1-18-12-7-8-13-14(9-12)19-10-15(16(13)17)20-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3	HDEVIKJSKVDTJB-UHFFFAOYSA-N	COC1CCC2C(C1)OC=C(C2=O)Oc1ccccc1
NPC148000	Desacetyl-Beta-Cyclopyrethrosin	(3aS,4R,4aS,8R,8aR,9aS)-4,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one	CHEMBL468246	21629647	264.14	-2.57	1.204	1.121	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H20O4/c1-7-4-5-10(16)15(3)6-9-11(13(17)12(7)15)8(2)14(18)19-9/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12+,13-,15-/m0/s1	XUTVRCGEUDNRBV-XFKURJONSA-N	C=C1CC[C@H]([C@]2(C)C[C@H]3[C@@H](C(=C)C(=O)O3)[C@@H]([C@@H]12)O)O
NPC148011	(2R,3R)-3,7-Dihydroxyflavanone	(2R,3R)-3,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL252667	14730799	256.07	-2.704	0.886	1.753	4.0	2.0	66.76	1.0	3.0	InChI=1S/C15H12O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,14-16,18H/t14-,15+/m0/s1	LVCUVLHYCYWHDY-LSDHHAIUSA-N	Oc1ccc2c(c1)O[C@@H]([C@H](C2=O)O)c1ccccc1
NPC148014	ASUTZQLVASHGKV-IFIJOSMWSA-N	n.a.	CHEMBL1565544	676392	287.15	-1.246	1.021	1.496	4.0	1.0	41.93	1.0	4.0	InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1	ASUTZQLVASHGKV-IFIJOSMWSA-N	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@H](C1)O
NPC148020	PJJKEFBNTHAOBF-GOSISDBHSA-N	n.a.	n.a.	n.a.	358.33	-3.978	3.863	4.289	2.0	0.0	6.48	1.0	5.0	InChI=1S/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,28-29H,11-13H2,1-8H3/t18-/m1/s1	PJJKEFBNTHAOBF-GOSISDBHSA-N	CC(=CCC1(CC=C(C)C)C(=O)C2=C(C(=C1O)C(=O)C(C)C)O[C@H](C2)C(C)(C)O)C
NPC148026	Prupersin C	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate	CHEMBL2419617	73346132	536.19	-2.623	0.941	1.184	12.0	6.0	184.6	10.0	4.0	InChI=1S/C26H32O12/c27-18-16(12-34-24(33)15-9-5-2-6-10-15)37-26(23(32)20(18)29)36-13-17-19(28)21(30)22(31)25(38-17)35-11-14-7-3-1-4-8-14/h1-10,16-23,25-32H,11-13H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1	KESZFNUQHQOKBT-RHYMDBNLSA-N	O[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@H]1O)COC(=O)c1ccccc1
NPC148039	CSRJYVIKHJFLSA-UHFFFAOYSA-N	n.a.	n.a.	317010	400.01	-3.942	3.166	5.141	7.0	3.0	113.29	5.0	2.0	InChI=1S/C17H14Cl2O7/c1-6-4-8(5-9(20)10(6)16(23)25-3)26-17(24)11-7(2)12(18)15(22)13(19)14(11)21/h4-5,20-22H,1-3H3	CSRJYVIKHJFLSA-UHFFFAOYSA-N	Cc1cc(cc(c1C(=O)OC)O)OC(=O)c1c(C)c(c(c(c1O)Cl)O)Cl
NPC148041	KRTCDLDCFRBDRW-QTRULRJKSA-N	n.a.	n.a.	n.a.	502.2	-2.365	1.198	1.379	7.0	1.0	106.97	0.0	7.0	InChI=1S/C30H30O7/c1-11-9-18(31)20-14(4)29(35)37-27(20)23-17(11)10-19(32)30(23)8-7-15-5-6-16-12(2)28(34)36-26(16)21-13(3)25(33)24(30)22(15)21/h15-18,20-21,23,26-27,31H,1-10H2/t15-,16+,17+,18-,20-,21-,23+,26+,27+,30-/m1/s1	KRTCDLDCFRBDRW-QTRULRJKSA-N	C=C1C[C@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@@]12CC[C@H]2CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]3C(=C)C(=O)C1=C23)O
NPC148050	DWBNAAUVBIEEOE-WRLHIJJLSA-N	n.a.	n.a.	3086622	454.2	-4.286	1.624	2.014	7.0	1.0	106.97	9.0	3.0	InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1	DWBNAAUVBIEEOE-WRLHIJJLSA-N	C=C1[C@@H]2CC[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@@H]([C@@]([C@@]3([C@@H]1O)[C@@H]2O)(O)OC5=O)O
NPC148051	ROMQEKCQDQVNAP-SZUWUOETSA-N	n.a.	n.a.	101637186	438.23	-3.564	1.722	1.648	8.0	3.0	122.52	4.0	6.0	InChI=1S/C23H34O8/c1-11(24)31-15-5-6-20(2,3)17-19(27)23(28)22-8-12(13(9-29-4)18(22)26)7-14(25)16(22)21(15,17)10-30-23/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14+,15+,16+,17-,19+,21+,22+,23-/m1/s1	ROMQEKCQDQVNAP-SZUWUOETSA-N	CC(=O)O[C@H]1CCC(C)(C)[C@H]2[C@@H]([C@@]3([C@@]45C[C@@H](C[C@@H]([C@H]4[C@]12CO3)O)[C@@H](COC)C5=O)O)O
NPC148055	(-)-Rhododendrin	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol	CHEMBL1086682	442538	328.15	-1.301	0.443	0.345	7.0	5.0	119.61	6.0	2.0	InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1	KLLYDTMVSVIJEH-YYMOATHLSA-N	C[C@H](CCc1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148056	3,7-Dimethylocta-1,6-Dien-3-Yl 2-Methylpropanoate	3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate	CHEMBL3185164	6532	224.18	-4.093	3.806	4.253	2.0	0.0	26.3	7.0	0.0	InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3	JZIARAQCPRDGAC-UHFFFAOYSA-N	C=CC(C)(CCC=C(C)C)OC(=O)C(C)C
NPC148057	QENVUHCAYXAROT-MCVKWTAESA-N	n.a.	n.a.	10446822	288.16	-3.193	1.435	1.832	4.0	0.0	38.77	1.0	4.0	InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/i5D,9D2	QENVUHCAYXAROT-MCVKWTAESA-N	CN1CCC23C=C(C(=O)C(C2Oc2c(ccc(C1)c32)OC)([2H])[2H])[2H]
NPC148060	Benzyl Beta-D-Ribofuranoside	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol	CHEMBL3236514	11149145	240.1	-0.961	0.622	0.536	5.0	3.0	79.15	4.0	2.0	InChI=1S/C12H16O5/c13-6-9-10(14)11(15)12(17-9)16-7-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11-,12-/m1/s1	MBBBSHXQRFAIPA-DDHJBXDOSA-N	c1ccc(cc1)CO[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
NPC148061	MTRNLFDSILFHHT-USACIQFYSA-N	n.a.	n.a.	10894025	372.14	-1.619	0.68	0.382	9.0	4.0	134.91	8.0	2.0	InChI=1S/C17H24O9/c1-23-10-5-3-9(4-6-13(19)24-2)11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1	MTRNLFDSILFHHT-USACIQFYSA-N	COc1ccc(CCC(=O)OC)c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148062	PACOALGXOJLUSI-CEVVBJQHSA-N	n.a.	n.a.	14414915	694.26	-4.1	2.306	4.366	13.0	0.0	167.03	15.0	5.0	InChI=1S/C37H42O13/c1-20-18-27(45-22(3)39)30(49-34(43)26-16-12-9-13-17-26)36(19-44-21(2)38)32(47-24(5)41)29(48-33(42)25-14-10-8-11-15-25)28-31(46-23(4)40)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29-,30+,31-,32-,36+,37-/m1/s1	PACOALGXOJLUSI-CEVVBJQHSA-N	C[C@@H]1C[C@@H]([C@@H]([C@@]2(COC(=O)C)[C@@H]([C@@H]([C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C
NPC148064	LQQPBZXRTDBTDG-KFWWJZLASA-N	n.a.	n.a.	n.a.	234.16	-4.218	3.597	3.69	2.0	0.0	26.3	2.0	2.0	InChI=1S/C15H24O2/c1-12(2)6-5-7-13(3)15-10-8-14(4,9-11-15)16-17-15/h6,8,10,13H,5,7,9,11H2,1-4H3/t13-,14-,15+/m1/s1	LQQPBZXRTDBTDG-KFWWJZLASA-N	CC(=CCC[C@@H](C)[C@]12C=C[C@](C)(CC1)OO2)C
NPC148086	PKBSGDQYUYBUDY-UHFFFAOYSA-N	n.a.	n.a.	243696	424.46	-7.535	4.609	12.272	1.0	1.0	20.23	27.0	0.0	InChI=1S/C29H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h30H,2-29H2,1H3	PKBSGDQYUYBUDY-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
NPC148091	PXKJRTZJMGPOGS-JZJHUXBVSA-N	n.a.	n.a.	n.a.	715.28	-2.645	1.312	4.035	15.0	8.0	228.3	8.0	6.0	InChI=1S/C36H45NO14/c1-7-36(46)13-22(50-23-11-18(37(4)5)34(15(3)49-23)51-24-12-21(40)30(41)14(2)48-24)25-16(29(36)35(45)47-6)10-17-26(32(25)43)33(44)28-20(39)9-8-19(38)27(28)31(17)42/h8-10,14-15,18,21-24,29-30,34,38-41,43,46H,7,11-13H2,1-6H3/t14-,15-,18+,21+,22+,23-,24-,29+,30+,34+,36-/m1/s1	PXKJRTZJMGPOGS-JZJHUXBVSA-N	CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c2c(ccc(c2C3=O)O)O)[C@H]1C(=O)OC)O[C@@H]1C[C@@H]([C@H]([C@@H](C)O1)O[C@@H]1C[C@@H]([C@H]([C@@H](C)O1)O)O)N(C)C)O
NPC148104	QFJNAUKGMNMIGV-HTFPEHADSA-N	n.a.	n.a.	n.a.	103.98	-0.849	2.26	1.883	0.0	0.0	0.0	0.0	1.0	InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(22)19(5)14(25-11(4)21)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14-,15-,16-,17-,19-/m1/s1	QFJNAUKGMNMIGV-HTFPEHADSA-N	C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@H]([C@]2(C)[C@@H](C[C@@H]([C@@H]12)OC(=O)C)OC(=O)C)O
NPC14811	QAJWYASXXLGROG-LLZTUUJGSA-N	n.a.	n.a.	102574724	640.35	-2.578	1.458	1.447	12.0	6.0	199.84	13.0	6.0	InChI=1S/C34H48N4O8/c1-32-13-11-21(45-29(41)10-8-27(39)38-25(30(42)43)4-3-15-37-31(35)36)16-20(32)6-7-23-22(32)12-14-33(2)24(17-26-34(23,33)46-26)19-5-9-28(40)44-18-19/h5,9,18,20-26H,3-4,6-8,10-17H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t20-,21+,22+,23-,24-,25+,26-,32+,33-,34-/m1/s1	QAJWYASXXLGROG-LLZTUUJGSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C[C@@H]3[C@]12O3)c1ccc(=O)oc1)OC(=O)CCC(=N[C@@H](CCCNC(=N)N)C(=O)O)O
NPC148111	SXNAGHAHPYPASB-RSWNHLEVSA-N	n.a.	n.a.	n.a.	334.18	-3.248	2.044	2.107	5.0	1.0	72.83	4.0	2.0	InChI=1S/C19H26O5/c1-11(2)18(21)23-10-14-7-5-6-12(3)8-16-17(15(20)9-14)13(4)19(22)24-16/h7-8,11,15-17,20H,4-6,9-10H2,1-3H3/b12-8+,14-7-/t15-,16-,17-/m1/s1	SXNAGHAHPYPASB-RSWNHLEVSA-N	CC(C)C(=O)OC/C/1=C\CC/C(=C/[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H](C1)O)/C
NPC148124	Oleracein B	(2S)-5-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid	CHEMBL3740446	21574473	533.15	-2.55	0.166	0.195	13.0	7.0	206.68	8.0	4.0	InChI=1S/C25H27NO12/c1-36-17-6-11(2-4-15(17)28)3-5-20(30)26-13-9-18(16(29)8-12(13)7-14(26)24(34)35)37-25-23(33)22(32)21(31)19(10-27)38-25/h2-6,8-9,14,19,21-23,25,27-29,31-33H,7,10H2,1H3,(H,34,35)/b5-3+/t14-,19+,21+,22-,23+,25+/m0/s1	HTRBZHHBMJDWGG-CGHSGWKJSA-N	OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](N3C(=O)/C=C/c2ccc(c(c2)OC)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC148136	BDCURAWBZJMFIK-DESHLTLPSA-N	n.a.	n.a.	5459122	421.28	-3.162	1.838	1.634	6.0	2.0	71.39	5.0	6.0	InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13?,14-,15+,16+,17-,18?,19-,20?,21+,22+,23+,24?/m1/s1	BDCURAWBZJMFIK-DESHLTLPSA-N	CCN1C[C@@]2(CCC(C34[C@@H]5CC6[C@H](C[C@]([C@@H](C[C@H]23)[C@H]14)([C@H]5C6O)O)OC)OC)COC
NPC14814	SCYSFNIIPPKROH-TUFIATKNSA-N	n.a.	n.a.	6326141	212.12	-5.596	4.273	5.261	1.0	0.0	13.14	0.0	3.0	InChI=1S/C60H74O34/c1-26(64)81-23-37-43(72)51(89-56-47(76)45(74)41(70)34(20-61)84-56)49(78)58(86-37)90-52-50(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)46(75)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31(66)15-10-28)54(44(73)36(22-63)93-60)92-55(79)30-7-5-4-6-8-30/h4-19,34-38,41-54,56-59,61-63,66-67,70-78H,20-25H2,1-3H3/b17-12+,18-13+/t34-,35-,36-,37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51+,52+,53-,54+,56-,57+,58-,59-,60+/m1/s1	SCYSFNIIPPKROH-TUFIATKNSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]1[C@@H]([C@@H](COC(=O)C)O[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@@]1(COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1ccccc1)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC148140	2-Propylquinoline	2-propylquinoline	CHEMBL354607	74166	171.1	-3.576	3.358	3.482	1.0	0.0	12.89	2.0	2.0	InChI=1S/C12H13N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h3-4,6-9H,2,5H2,1H3	IZXJPGLOYYDHRM-UHFFFAOYSA-N	CCCc1ccc2c(n1)cccc2
NPC148141	UJBOOUHRTQVGRU-UHFFFAOYSA-N	n.a.	n.a.	11567	112.09	-0.999	0.923	1.194	1.0	0.0	17.07	0.0	1.0	InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3	UJBOOUHRTQVGRU-UHFFFAOYSA-N	CC1CCCC(=O)C1
NPC148150	UPCTWJNMQCQZPT-QFNTWTSFSA-N	n.a.	n.a.	5315654	346.14	-2.829	0.226	0.773	6.0	3.0	104.06	2.0	5.0	InChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/t11?,12-,13?,16?,17?,18?,19?/m1/s1	UPCTWJNMQCQZPT-QFNTWTSFSA-N	C=C1CC23CC1(CCC2C12CC=CC(CO)(C1[C@@H]3C(=O)O)C(=O)O2)O
NPC148163	Perillyl Alcohol	[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol	CHEMBL236687	369312	152.12	-1.743	2.403	2.482	1.0	1.0	20.23	2.0	1.0	InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1	NDTYTMIUWGWIMO-SNVBAGLBSA-N	OCC1=CC[C@H](CC1)C(=C)C
NPC148164	RRHRHNVKUPVKNV-GSYCUJGJSA-N	n.a.	n.a.	n.a.	710.59	-6.771	5.958	8.915	5.0	0.0	30.03	4.0	10.0	InChI=1S/C47H74N4O/c1-29-37-13-15-41-35-11-9-31-25-33(48(5)6)17-21-44(31,3)39(35)19-23-46(37,41)27-50(29)43(52)51-28-47-24-20-40-36(42(47)16-14-38(47)30(51)2)12-10-32-26-34(49(7)8)18-22-45(32,40)4/h9-10,29-30,33-42H,11-28H2,1-8H3/t29-,30+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42+,44-,45+,46-,47+/m0/s1	RRHRHNVKUPVKNV-GSYCUJGJSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C(=O)N1C[C@]23CC[C@H]4[C@H](CC=C5C[C@@H](CC[C@@]45C)N(C)C)[C@H]3CC[C@H]2[C@H]1C)N(C)C
NPC148174	Stigmastanol	(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL252364	241572	416.4	-6.99	7.314	8.645	1.0	1.0	20.23	6.0	4.0	InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1	LGJMUZUPVCAVPU-HRJGVYIJSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC14818	XWZBLZPLPZOXQV-KRWDZBQOSA-N	n.a.	n.a.	637078	297.1	-3.929	2.172	1.886	5.0	3.0	82.81	3.0	3.0	InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s1	XWZBLZPLPZOXQV-KRWDZBQOSA-N	COc1cc2ccnc(c2cc1O)[C@H](c1ccc(cc1)O)O
NPC148182	RIDCARBEKJXPKS-FPLPWBNLSA-N	n.a.	n.a.	5372743	496.28	-4.762	3.08	4.621	6.0	2.0	93.06	0.0	7.0	InChI=1S/C8H13Cl/c1-5-8(9)7(4)6(2)3/h2,5H2,1,3-4H3/b8-7-	RIDCARBEKJXPKS-FPLPWBNLSA-N	CC/C(=C(\C)/C(=C)C)/Cl
NPC148183	2-(3-Ethyl-8-Methoxy-1,2,3,4,6,7,12,12B-Octahydro-Indolo[2,3-A]Quinolizin-2-Yl)-3-Methoxy-Acrylic Acid Methyl Ester	methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate	CHEMBL299031	3034396	398.22	-3.874	3.733	3.925	6.0	1.0	63.79	6.0	4.0	InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1	LELBFTMXCIIKKX-QVRQZEMUSA-N	CC[C@@H]1CN2CCc3c4c(cccc4OC)[nH]c3[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC148185	Moudanpioside B	n.a.	CHEMBL2205292	21631102	630.19	-3.815	1.435	2.343	14.0	5.0	199.9	11.0	9.0	InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-25(37)15-3-7-17(32)8-4-15)43-26-23(35)22(34)21(33)19(42-26)12-40-24(36)16-5-9-18(39-2)10-6-16/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1	ZZDSOWSESREIGP-DYMNNOMASA-N	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@]4(COC(=O)c1ccc(cc1)O)[C@H](O2)O3)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccc(cc2)OC)O1)O)O)O)O
NPC148189	DMHADBQKVWXPPM-HPKGDXISSA-N	n.a.	n.a.	6430770	272.25	-6.379	5.57	6.151	0.0	0.0	0.0	1.0	1.0	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+	DMHADBQKVWXPPM-HPKGDXISSA-N	CC(C)C1/C=C/C(=C\C/C=C(\C)/CC/C=C(\C)/CC1)/C
NPC148192	1,3-Dihydroxypropan-2-Yl (Z)-Octadec-9-Enoate	1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate	CHEMBL3182200	5319879	356.29	-3.687	3.721	4.737	4.0	2.0	66.76	19.0	0.0	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-	UPWGQKDVAURUGE-KTKRTIGZSA-N	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
NPC148213	JRFQPVXQDUFGRY-MIMJVIGZSA-N	n.a.	n.a.	101937997	522.17	-3.496	0.86	0.984	12.0	5.0	176.9	9.0	5.0	InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(27)34-11-25-17-14(18(28)22(25)37-25)8-9-33-23(17)36-24-21(31)20(30)19(29)15(10-26)35-24/h2-9,14-15,17-24,26,28-31H,10-11H2,1H3/b7-4-/t14-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1	JRFQPVXQDUFGRY-MIMJVIGZSA-N	COc1ccc(cc1)/C=C\C(=O)OC[C@@]12[C@@H]3[C@@H](C=CO[C@H]3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]([C@@H]1O2)O
NPC148215	FHGSTFLYPSWRJJ-PAUAIRJDSA-N	n.a.	n.a.	101260012	934.07	-6.299	0.385	1.621	26.0	16.0	451.25	1.0	10.0	InChI=1S/C41H26O26/c42-10-1-6-15(24(50)21(10)47)17-8(3-13(45)32-34(17)65-40(60)9-4-12(44)23(49)30(56)31(9)63-32)37(57)62-5-14(46)33(64-38(6)58)36-35-28(54)20-19(41(61)66-35)18(26(52)29(55)27(20)53)16-7(39(59)67-36)2-11(43)22(48)25(16)51/h1-4,14,28,33,35-36,42-56H,5H2/t14-,28?,33-,35?,36?/m1/s1	FHGSTFLYPSWRJJ-PAUAIRJDSA-N	c1c2c(-c3c(cc(c4c3OC(=O)c3cc(c(c(c3O4)O)O)O)O)C(=O)OC[C@H]([C@H](C3C4C(c5c(c(-c6c(cc(c(c6O)O)O)C(=O)O3)c(c(c5O)O)O)C(=O)O4)O)OC2=O)O)c(c(c1O)O)O
NPC148216	(4-Prop-1-En-2-Ylcyclohexen-1-Yl)Methanol	(4-prop-1-en-2-ylcyclohexen-1-yl)methanol	CHEMBL444711	10819	152.12	-2.071	2.34	2.343	1.0	1.0	20.23	2.0	1.0	InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3	NDTYTMIUWGWIMO-UHFFFAOYSA-N	C=C(C)C1CC=C(CC1)CO
NPC14822	6'-Hydroxy-7'-Methoxybergamottin	4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one	CHEMBL1651089	53316972	386.17	-4.31	3.279	3.827	6.0	1.0	82.04	8.0	3.0	InChI=1S/C22H26O6/c1-14(5-7-19(23)22(2,3)25-4)9-11-27-21-15-6-8-20(24)28-18(15)13-17-16(21)10-12-26-17/h6,8-10,12-13,19,23H,5,7,11H2,1-4H3/b14-9+/t19-/m1/s1	DXUCGAHPDLXISA-CECLQJIQSA-N	COC([C@@H](CC/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C)O)(C)C
NPC148233	Spicigeroide	[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate	CHEMBL562047	10251859	426.15	-2.595	0.908	1.353	10.0	0.0	131.5	13.0	1.0	InChI=1S/C20H26O10/c1-11(26-12(2)21)19(28-14(4)23)20(29-15(5)24)17(27-13(3)22)10-9-16-7-6-8-18(25)30-16/h6,8-11,16-17,19-20H,7H2,1-5H3/b10-9-/t11-,16+,17-,19-,20-/m0/s1	IIGKKKGWVQSBLY-FLOMCYJLSA-N	C[C@@H]([C@@H]([C@H]([C@H](/C=C\[C@H]1CC=CC(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC148236	YJJLDYAUGTVVPM-UHFFFAOYSA-N	n.a.	n.a.	575332	244.17	-2.768	2.287	3.183	4.0	0.0	52.6	9.0	0.0	InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3	YJJLDYAUGTVVPM-UHFFFAOYSA-N	CCC(C)OC(=O)CC(C)C(=O)OC(C)CC
NPC14824	VOYZLKWKVLYJHD-LQZQKTEASA-N	n.a.	n.a.	15560138	454.34	-4.982	5.112	6.93	3.0	1.0	54.37	5.0	4.0	InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,22-,24-,28+,29-,30+/m0/s1	VOYZLKWKVLYJHD-LQZQKTEASA-N	C[C@@H](CC/C=C(\C)/C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
NPC148240	WRLBRIWXGBKVHQ-LKAYSPLXSA-N	n.a.	n.a.	n.a.	580.14	-3.908	-0.021	0.526	15.0	9.0	249.2	5.0	5.0	InChI=1S/C26H28O15/c1-8-17(32)20(35)24(41-25-21(36)18(33)14(31)7-37-25)26(38-8)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14+,17-,18-,20+,21+,24+,25-,26+/m0/s1	WRLBRIWXGBKVHQ-LKAYSPLXSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
NPC148253	APIHNXDZCYDPTF-PBBFAOSKSA-N	n.a.	n.a.	5316322	610.3	-3.019	4.122	4.709	8.0	2.0	83.86	9.0	6.0	InChI=1S/C37H42N2O6/c1-38-14-12-25-19-33(41)34(42-3)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31?/m1/s1	APIHNXDZCYDPTF-PBBFAOSKSA-N	CN1CCc2cc(c(cc2[C@H]1Cc1ccc(cc1)Oc1cc(ccc1O)CC1c2cc(c(cc2CCN1C)OC)OC)OC)O
NPC148262	CLZGEWQFWIBQEP-RGCXKDKSSA-N	n.a.	n.a.	124740	248.14	-3.823	1.459	1.683	3.0	1.0	54.37	1.0	3.0	InChI=1S/C21H30O8/c1-9-11(5-6-22)10(2)18(12-7-21(3,4)19(27)14(9)12)29-20-17(26)16(25)15(24)13(8-23)28-20/h13,15-17,20,22-26H,5-8H2,1-4H3/t13-,15-,16+,17-,20+/m1/s1	CLZGEWQFWIBQEP-RGCXKDKSSA-N	Cc1c(CCO)c(C)c(c2CC(C)(C)C(=O)c12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148270	Shanzhiside Methyl Ester	methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate	CHEMBL1081414	13892722	406.15	-0.919	-0.417	-0.513	11.0	6.0	175.37	5.0	3.0	InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1	KKSYAZCUYVRKML-IRDZEPHTSA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC148272	QSQOTWULYOYGRR-UMJMDWPGSA-N	n.a.	n.a.	14038210	306.26	-4.622	4.2	4.366	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H34O2/c1-14(9-12-21)7-8-16-15(2)13-17(22)18-19(3,4)10-6-11-20(16,18)5/h9,16-18,21-22H,2,6-8,10-13H2,1,3-5H3/b14-9+/t16-,17-,18-,20+/m0/s1	QSQOTWULYOYGRR-UMJMDWPGSA-N	C/C(=C\CO)/CC[C@H]1C(=C)C[C@@H]([C@H]2C(C)(C)CCC[C@]12C)O
NPC148273	3',4,5'-Trihydroxy-4'-Methoxydihydrochalcone 3',5'-Di-O-Beta-D-Glucopyranoside	3-(4-hydroxyphenyl)-1-[4-methoxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]propan-1-one	CHEMBL451841	11342511	612.21	-2.592	-0.373	-0.476	15.0	9.0	245.29	11.0	4.0	InChI=1S/C28H36O15/c1-39-26-16(40-27-24(37)22(35)20(33)18(10-29)42-27)8-13(15(32)7-4-12-2-5-14(31)6-3-12)9-17(26)41-28-25(38)23(36)21(34)19(11-30)43-28/h2-3,5-6,8-9,18-25,27-31,33-38H,4,7,10-11H2,1H3/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1	OKMGWOUOWVCUHL-DPOJTEBASA-N	OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC148279	Isodonal	n.a.	CHEMBL453800	442047	404.18	-3.795	1.171	1.566	7.0	1.0	106.97	4.0	4.0	InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1	QKDLQFSLLCQTOH-MVVUPFSZSA-N	O=C[C@@H]1C(C)(C)CC[C@H]2[C@@]1(COC(=O)C)[C@@H]1[C@@H](O)C[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C
NPC148291	LSACXWBGTOJFEP-DXGONMJDSA-N	n.a.	n.a.	156497	426.39	-6.694	6.048	7.412	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1	LSACXWBGTOJFEP-DXGONMJDSA-N	CC(C)[C@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]12
NPC148295	QZMHUGKKOAAXEQ-WOVJBFNJSA-N	n.a.	n.a.	102165352	1206.62	-4.359	3.154	4.055	23.0	6.0	293.97	18.0	10.0	InChI=1S/C62H94O23/c1-30-52(66)41(71-9)25-48(75-30)83-54-33(4)78-50(27-43(54)73-11)85-56-34(5)79-51(28-44(56)74-12)84-55-32(3)77-49(26-42(55)72-10)82-53-31(2)76-47(24-40(53)65)80-39-18-19-58(7)37(23-39)17-20-61(69)45(58)29-46(81-57(67)36-13-15-38(64)16-14-36)59(8)60(68,35(6)63)21-22-62(59,61)70/h13-17,30-34,39-56,64-66,68-70H,18-29H2,1-12H3/t30-,31+,32+,33+,34-,39-,40-,41+,42+,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56-,58-,59+,60+,61-,62+/m0/s1	QZMHUGKKOAAXEQ-WOVJBFNJSA-N	C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)c2ccc(cc2)O)O)C1)OC)O
NPC148297	GYFARDLIBDGFNP-HAZIXKIPSA-N	n.a.	n.a.	n.a.	370.18	-4.734	3.626	4.445	5.0	0.0	65.74	8.0	2.0	InChI=1S/C22H26O5/c1-14(2)9-10-18(26-17(5)23)15(3)11-12-25-20-13-21(24)27-19-8-6-7-16(4)22(19)20/h6-9,11,13,18H,10,12H2,1-5H3/b15-11+/t18-/m1/s1	GYFARDLIBDGFNP-HAZIXKIPSA-N	CC(=CC[C@H](/C(=C/COc1cc(=O)oc2cccc(C)c12)/C)OC(=O)C)C
NPC1483	CJTOTGKHOAAHOA-ZRYWKQOPSA-N	n.a.	n.a.	n.a.	506.25	-4.286	2.134	3.038	9.0	1.0	121.5	7.0	4.0	InChI=1S/C27H38O9/c1-14(28)34-20-9-11-24(4,5)27(31)23(36-16(3)30)22(35-15(2)29)21-18(25(20,27)6)13-19-17(10-12-33-19)26(21,7)32-8/h10,12,18,20-23,31H,9,11,13H2,1-8H3/t18-,20-,21-,22+,23-,25-,26-,27+/m0/s1	CJTOTGKHOAAHOA-ZRYWKQOPSA-N	CC(=O)O[C@H]1CCC(C)(C)[C@@]2([C@H]([C@@H]([C@@H]3[C@H](Cc4c(cco4)[C@]3(C)OC)[C@@]12C)OC(=O)C)OC(=O)C)O
NPC148302	HWVHWRJPBZQEMD-SJCJKPOMSA-N	n.a.	n.a.	21676225	338.08	-5.993	3.556	4.031	6.0	0.0	59.29	1.0	6.0	InChI=1S/C19H14O6/c1-20-19-16-9(2-3-21-16)4-11-17-12(7-22-18(11)19)10-5-14-15(24-8-23-14)6-13(10)25-17/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1	HWVHWRJPBZQEMD-SJCJKPOMSA-N	COc1c2c(cco2)cc2[C@H]3[C@@H](COc12)c1cc2c(cc1O3)OCO2
NPC148303	LGNSZMLHOYDATP-XHNCKOQMSA-N	n.a.	n.a.	71351627	136.13	-4.077	4.311	4.263	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m0/s1	LGNSZMLHOYDATP-XHNCKOQMSA-N	C[C@H]1C=C[C@H]2[C@@H](C1)C2(C)C
NPC148304	UXWOXTQWVMFRSE-JCSRQJCQSA-N	n.a.	n.a.	11225326	477.16	-2.536	0.893	0.555	10.0	4.0	150.99	0.0	3.0	InChI=1S/C22H27N3O7S/c1-13-6-7-18-21(29)23-8-4-2-3-5-14(26)9-15(27)10-19-24-16(11-31-19)20(28)25-17(12-33-18)22(30)32-13/h2-5,7,11,13-15,17,26-27H,6,8-10,12H2,1H3,(H,23,29)(H,25,28)/b4-2+,5-3+,18-7-/t13-,14-,15-,17-/m1/s1	UXWOXTQWVMFRSE-JCSRQJCQSA-N	C[C@@H]1C/C=C\2/C(=NC/C=C/C=C/[C@H](C[C@H](Cc3nc(co3)C(=N[C@H](CS2)C(=O)O1)O)O)O)O
NPC148323	Alvaradoin G	[(2R,3R,4R,5S,6R)-2-acetyloxy-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate	CHEMBL229575	44424598	512.17	-3.467	2.062	4.323	10.0	5.0	162.98	6.0	4.0	InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23+,24-,25-,26-,27+/m1/s1	NVWRUTJMHZBGQX-ZSXTWDPGSA-N	CC(=CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H]2c3cccc(c3C(=O)c3c2cc(C)cc3O)O)O[C@@H]([C@@H]1O)OC(=O)C)O)C
NPC148337	ULBHCCBAHJWZET-SADKPMMYSA-N	n.a.	n.a.	53486123	336.18	-4.099	3.471	3.569	4.0	1.0	45.33	3.0	6.0	InChI=1S/C21H24N2O2.H2O4S/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;1-5(2,3)4/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;(H2,1,2,3,4)/t13?,19-,21+;/m1./s1	ULBHCCBAHJWZET-SADKPMMYSA-N	CCC1=CC2C[C@@]3(c4c(CCN(C2)[C@H]13)c1ccccc1[nH]4)C(=O)OC.OS(=O)(=O)O
NPC148340	KQXAOIYTWNOVPZ-MQYCAUTASA-N	n.a.	n.a.	102013420	462.26	-3.608	1.975	2.037	7.0	5.0	119.61	3.0	5.0	InChI=1S/C26H38O7/c1-13-15-9-19(33-23-22(30)21(29)20(28)18(11-27)32-23)24(2,3)17(15)7-8-26-10-14(5-6-16(13)26)25(4,31)12-26/h7-8,14,16,18-23,27-31H,1,5-6,9-12H2,2-4H3/t14-,16+,18-,19+,20-,21+,22-,23+,25-,26+/m1/s1	KQXAOIYTWNOVPZ-MQYCAUTASA-N	C=C1C2=C(C=C[C@]34C[C@@H](CC[C@@H]14)[C@@](C)(C3)O)C(C)(C)[C@H](C2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148347	ROHLIYKWVMBBFX-QZTRNLTISA-N	n.a.	n.a.	n.a.	902.49	-3.34	2.497	1.405	18.0	11.0	287.14	13.0	8.0	InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21-,22+,23-,24+,25+,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43-,44+,45+/m1/s1	ROHLIYKWVMBBFX-QZTRNLTISA-N	C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148357	QIKWYKOHENNMID-WEDBAEKBSA-N	n.a.	n.a.	101057039	1789.81	-12.517	22.158	36.421	7.0	2.0	86.61	82.0	3.0	InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,121)109-79-81-111(123-109)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)113-83-84-114(125-113)120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)127-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-82-80-110(124-112)116(26,122)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115?,116?,117?,118?,119?,120?/m1/s1	QIKWYKOHENNMID-WEDBAEKBSA-N	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)([C@H]1CC[C@H](C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@H](C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3CC[C@H](C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O3)O2)O1)O
NPC148358	UMDGSPMIRLGQIM-ZCIPGPJXSA-N	n.a.	n.a.	6442230	259.11	-0.485	-1.503	-0.592	7.0	4.0	123.17	4.0	1.0	InChI=1S/C11H17NO6/c1-2-6(3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2+/t7-,8-,9+,10-,11-/m1/s1	UMDGSPMIRLGQIM-ZCIPGPJXSA-N	C/C=C(\C#N)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148365	WBVBTCFOEXVGFT-HGTUHJEKSA-N	n.a.	n.a.	n.a.	1046.53	-2.735	1.366	1.596	22.0	12.0	335.06	11.0	10.0	InChI=1S/C51H82O22/c1-20-31-28(72-51(20)14-13-48(4,73-51)19-64-44-39(61)36(58)34(56)29(17-52)68-44)16-27-25-8-7-23-15-24(9-11-49(23,5)26(25)10-12-50(27,31)6)67-46-41(63)38(60)42(30(18-53)69-46)70-47-43(37(59)33(55)22(3)66-47)71-45-40(62)35(57)32(54)21(2)65-45/h7,20-22,24-47,52-63H,8-19H2,1-6H3/t20-,21+,22+,24+,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+/m1/s1	WBVBTCFOEXVGFT-HGTUHJEKSA-N	C[C@@H]1[C@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@H](CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O[C@@]21CC[C@](C)(CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O2
NPC148368	OKKOOVXXLBMKQH-ZZXKWVIFSA-N	n.a.	n.a.	70678680	338.12	-3.94	3.639	4.225	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H18O5/c1-20(2)8-7-13-9-12(10-18(24)19(13)25-20)3-6-16(22)15-5-4-14(21)11-17(15)23/h3-11,21,23-24H,1-2H3/b6-3+	OKKOOVXXLBMKQH-ZZXKWVIFSA-N	CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(cc3O)O)cc(c2O1)O
NPC14838	UVPBNPUZWAOBQX-AFUJZTQMSA-N	n.a.	n.a.	442454	564.18	-3.746	0.476	1.202	13.0	7.0	204.83	6.0	5.0	InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	UVPBNPUZWAOBQX-AFUJZTQMSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2C(=O)C[C@@H](c3ccccc3)Oc2c1)O)O)O)O)O)O
NPC148385	2-Amino-1-Methyl-7H-Purin-6-One	2-amino-1-methyl-7H-purin-6-one	CHEMBL2396855	70315	165.07	-2.484	-0.814	-1.553	6.0	3.0	90.32	0.0	2.0	InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)	RFLVMTUMFYRZCB-UHFFFAOYSA-N	Cn1c(=O)c2c([nH]cn2)[nH]c1=N
NPC148387	VMUMUNGCHYCMDR-UHFFFAOYSA-N	n.a.	n.a.	615515	258.09	-3.146	2.9	4.602	4.0	3.0	69.92	0.0	3.0	InChI=1S/C15H14O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h4,7,16H,5H2,1-3H3	VMUMUNGCHYCMDR-UHFFFAOYSA-N	Cc1cc(c2C(C)COC3=C(C)C(=O)C(=O)c1c23)O
NPC148389	NTDLXWMIWOECHG-LKXHPMIISA-N	n.a.	n.a.	25244999	564.15	-3.612	-0.111	0.702	14.0	8.0	228.97	7.0	5.0	InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25?,26-/m1/s1	NTDLXWMIWOECHG-LKXHPMIISA-N	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC1[C@@H]([C@@](CO)(CO1)O)O)O)O
NPC148391	Citrusinine-I	1,5-dihydroxy-3,4-dimethoxy-10-methylacridin-9-one	CHEMBL451705	5487772	301.1	-3.843	2.273	2.271	6.0	2.0	80.92	2.0	3.0	InChI=1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3	UTEAJHNFBCLZHN-UHFFFAOYSA-N	Cn1c2c(cccc2O)c(=O)c2c(cc(c(c12)OC)OC)O
NPC148392	WRYJYFCCMSVEPQ-DPSCCEPBSA-N	n.a.	n.a.	45358150	132.12	-0.834	1.197	1.447	2.0	2.0	40.46	5.0	0.0	InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25?,26-,27-,28+,29+,30-,31+,32+,33-,34+,35+,36+,38+,39+,40-,41+,42-/m1/s1	WRYJYFCCMSVEPQ-DPSCCEPBSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C=CC2=C4CC(C)(C)CC[C@]4(CO)[C@@H](C[C@]32C)O)[C@]1(C)CO)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC148394	JRLWNUGRLOAQEN-VEQWUFJXSA-N	n.a.	n.a.	n.a.	651.2	-5.461	1.121	2.05	14.0	6.0	218.43	5.0	7.0	InChI=1S/C33H33NO13/c1-10-8-9-14-18-16(10)31(41)46-28-17-13(24(37)20(19(18)28)21(34)25(14)38)6-5-7-15(17)45-33-30(26(39)22(35)11(2)44-33)47-32-27(40)29(42-4)23(36)12(3)43-32/h5-9,11-12,22-23,26-27,29-30,32-33,35-36,39-40H,34H2,1-4H3/t11-,12+,22-,23-,26+,27+,29+,30-,32+,33+/m1/s1	JRLWNUGRLOAQEN-VEQWUFJXSA-N	Cc1ccc2c3c1c(=O)oc1c4c(cccc4O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](C)O4)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](C)O4)O)OC)O)c(=O)c(-c31)c(c2=O)N
NPC148398	ZSTPNQLNQBRLQF-IKTHPEOZSA-N	n.a.	n.a.	10448507	317.13	-2.749	0.615	0.498	6.0	2.0	71.39	1.0	5.0	InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14-,15+,16-,17?/m1/s1	ZSTPNQLNQBRLQF-IKTHPEOZSA-N	CO[C@@H]1C=CC23c4cc5c(cc4[C@H](N(C[C@@H]3O)[C@@H]2C1)O)OCO5
NPC148403	FWUCJPCZVONVMT-SFHVURJKSA-N	n.a.	n.a.	38351229	404.18	-3.411	2.387	3.73	7.0	3.0	105.45	9.0	2.0	InChI=1S/C22H28O7/c1-12(2)8-18(27-4)15-6-7-17(19(22(25)26)21(15)28-5)29-20-14(11-23)9-13(3)10-16(20)24/h6-7,9-10,12,18,23-24H,8,11H2,1-5H3,(H,25,26)/t18-/m0/s1	FWUCJPCZVONVMT-SFHVURJKSA-N	CC(C)C[C@@H](c1ccc(c(c1OC)C(=O)O)Oc1c(cc(C)cc1O)CO)OC
NPC148409	Narciprimine	4,7-dihydroxy-5H-[1,3]dioxolo[4,5-j]phenanthridin-6-one	CHEMBL1980408	5387508	271.05	-4.083	2.093	2.612	6.0	3.0	91.78	0.0	4.0	InChI=1S/C14H9NO5/c16-8-3-1-2-6-7-4-9-13(20-5-19-9)12(17)10(7)14(18)15-11(6)8/h1-4,16-17H,5H2,(H,15,18)	PEOASDPEDCJOME-UHFFFAOYSA-N	Oc1nc2c(O)cccc2c2c1c(O)c1OCOc1c2
NPC148414	3-Alpha-Acetoxy-8,24-Diene-Tirucallic Acid	(2S)-2-[(3R,5R,10S,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid	CHEMBL3289097	90644333	498.37	-5.076	4.863	7.218	4.0	1.0	63.6	7.0	4.0	InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23-,26-,27+,30+,31-,32+/m0/s1	FIWGZIBLJWZUEA-JKGVXMGFSA-N	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C(=O)O)C
NPC148416	CTHDLZOITPXSJS-KLXXULICSA-N	n.a.	n.a.	n.a.	416.27	-6.84	4.973	7.175	2.0	0.0	25.06	10.0	4.0	InChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20-,21+,26-,27-,28-,29-/m0/s1	CTHDLZOITPXSJS-KLXXULICSA-N	Cc1ccc(cc1)[C@H]1[C@H](CC(=C)[C@@H](C)C[C@@H](C)C(=C)C[C@H]2[C@H](c3ccc(C)cc3)O2)O1
NPC148423	Pinnatin	4-methoxy-7-phenylfuro[3,2-g]chromen-5-one	CHEMBL395770	5320607	292.07	-5.791	3.08	4.527	4.0	0.0	52.58	2.0	4.0	InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3	QNWOJWLIFBMWKQ-UHFFFAOYSA-N	COc1c2c(=O)cc(oc2cc2c1cco2)c1ccccc1
NPC148436	FYUJUDUQDIRMAJ-ROUUACIJSA-N	n.a.	n.a.	n.a.	325.13	-2.767	2.7	2.564	5.0	1.0	48.95	2.0	5.0	InChI=1S/C19H19NO4/c1-21-11-3-4-12-13(8-11)18(22-2)17-15-10(5-6-20-17)7-14-19(16(12)15)24-9-23-14/h3-4,7-8,17-18,20H,5-6,9H2,1-2H3/t17-,18-/m0/s1	FYUJUDUQDIRMAJ-ROUUACIJSA-N	COc1ccc2-c3c4c(CCN[C@@H]4[C@H](c2c1)OC)cc1c3OCO1
NPC148438	KUONJHGPPAGOFL-RQOWECAXSA-N	n.a.	n.a.	49770696	238.05	-1.243	2.451	0.944	6.0	4.0	115.06	4.0	1.0	InChI=1S/C11H10O6/c12-8-3-1-6(2-4-9(13)14)7(11(8)17)5-10(15)16/h1-4,12,17H,5H2,(H,13,14)(H,15,16)/b4-2-	KUONJHGPPAGOFL-RQOWECAXSA-N	c1cc(c(c(CC(=O)O)c1/C=C\C(=O)O)O)O
NPC148450	OVWYEQOVUDKZNU-UHFFFAOYSA-N	n.a.	n.a.	12105	120.06	-2.084	1.898	2.041	1.0	0.0	17.07	1.0	1.0	InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3	OVWYEQOVUDKZNU-UHFFFAOYSA-N	Cc1cccc(c1)C=O
NPC148458	7Beta-Hydroxycucurbitacin B	[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate	CHEMBL540461	44139608	574.31	-3.959	1.375	2.032	9.0	4.0	158.43	6.0	4.0	InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-21,24-25,34-36,40H,13-15H2,1-9H3/b11-10+/t18-,19+,20+,21-,24+,25+,29+,30-,31-,32+/m1/s1	JWTLSWGHJPRCIB-JLEYTYLISA-N	CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C
NPC148461	ANDFUFYTIKMZJO-WKQJMUKVSA-N	n.a.	n.a.	5321204	474.37	-3.802	4.251	4.518	4.0	3.0	77.76	5.0	4.0	InChI=1S/C41H53NO13/c1-20-28-18-29-36(52-24(5)45)35(51-23(4)44)21(2)32(40(29,8)9)34(48)38(54-26(7)47)41(28,10)31(50-22(3)43)19-30(20)55-39(49)37(53-25(6)46)33(42(11)12)27-16-14-13-15-17-27/h13-17,28-31,33,35-38H,1,18-19H2,2-12H3/t28-,29-,30+,31+,33-,35-,36-,37-,38+,41+/m1/s1	ANDFUFYTIKMZJO-WKQJMUKVSA-N	C=C1[C@H]2C[C@@H]3[C@H]([C@@H](C(=C(C(=O)[C@@H]([C@]2(C)[C@H](C[C@@H]1OC(=O)[C@@H]([C@@H](c1ccccc1)N(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C3(C)C)C)OC(=O)C)OC(=O)C
NPC148464	OMVRKRVDDRUXPW-PFONDFGASA-N	n.a.	n.a.	5316533	500.34	-4.093	4.303	4.11	8.0	2.0	100.1	9.0	3.0	InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-	OMVRKRVDDRUXPW-PFONDFGASA-N	CCC(C)C1C(=N/C=C\c2ccc(cc2)OC(C(C)C)C(C(=N1)O)N=C(C(CC(C)C)N(C)C)O)O
NPC148468	Corynoxeine	methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate	CHEMBL481358	44568160	382.19	-4.178	2.583	2.548	6.0	1.0	67.87	5.0	4.0	InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1	MUVGVMUWMAGNSY-KAXDATADSA-N	C=C[C@H]1CN2CC[C@@]3(c4ccccc4N=C3O)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC14847	JPRXRHHDTFIRPL-KUKGVOQWSA-N	n.a.	n.a.	n.a.	264.14	-2.105	0.481	0.821	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7,10-14,16-17H,3-5H2,1-2H3/t7-,10-,11+,12+,13-,14+/m0/s1	JPRXRHHDTFIRPL-KUKGVOQWSA-N	CC1=C2C[C@H](C(=C)[C@@H]2[C@H]2[C@@H](C[C@H]1O)[C@H](C)C(=O)O2)O
NPC148473	AYMYWHCQALZEGT-KTAJNNJTSA-N	n.a.	n.a.	5315562	272.07	-2.993	2.528	2.639	5.0	4.0	97.99	3.0	2.0	InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1-	AYMYWHCQALZEGT-KTAJNNJTSA-N	C(=C\C(=O)c1ccc(cc1O)O)\c1ccc(c(c1)O)O
NPC148478	KRCZYMFUWVJCLI-GUBZILKMSA-N	n.a.	n.a.	89755	154.14	-2.062	3.02	2.843	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1	KRCZYMFUWVJCLI-GUBZILKMSA-N	C=C(C)[C@H]1CC[C@H](C)[C@H](C1)O
NPC14849	Levomefolic Acid	(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid	CHEMBL1231574	444412	459.19	-4.598	-0.493	-1.855	13.0	8.0	203.5	10.0	3.0	InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1	ZNOVTXRBGFNYRX-STQMWFEESA-N	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(O)nc(=N)[nH]2
NPC148491	NGCREPNVQWYIIF-SYBIKFEVSA-N	n.a.	n.a.	5319570	424.41	-7.215	5.634	8.418	0.0	0.0	0.0	5.0	4.0	InChI=1S/C31H52/c1-21(2)22(3)11-12-23(4)24-15-19-30(8)25(24)13-14-27-29(7)18-10-17-28(5,6)26(29)16-20-31(27,30)9/h22,24-27H,1,4,10-20H2,2-3,5-9H3/t22?,24-,25?,26?,27?,29+,30?,31-/m1/s1	NGCREPNVQWYIIF-SYBIKFEVSA-N	C=C(C)C(C)CCC(=C)[C@H]1CCC2(C)C1CCC1[C@@]3(C)CCCC(C)(C)C3CC[C@@]21C
NPC148497	3-(1,3-Benzodioxol-5-Yl)-6,7-Dimethoxychromen-4-One	3-(1,3-benzodioxol-5-yl)-6,7-dimethoxychromen-4-one	CHEMBL1224369	15984086	326.08	-5.053	2.915	3.065	6.0	0.0	67.13	3.0	4.0	InChI=1S/C18H14O6/c1-20-15-6-11-14(7-16(15)21-2)22-8-12(18(11)19)10-3-4-13-17(5-10)24-9-23-13/h3-8H,9H2,1-2H3	ABOSSEFROBUJKH-UHFFFAOYSA-N	COc1cc2c(cc1OC)occ(c2=O)c1ccc2c(c1)OCO2
NPC1485	HOTYOZVURUOVTK-XNTDXEJSSA-M	n.a.	n.a.	25244416	422.21	-3.934	3.786	6.639	5.0	3.0	86.99	8.0	2.0	InChI=1S/C26H30O5/c1-16(2)6-13-20-24(29)21(14-7-17(3)4)26(31-5)23(25(20)30)22(28)15-10-18-8-11-19(27)12-9-18/h6-12,15,27,29-30H,13-14H2,1-5H3/p-1/b15-10+	HOTYOZVURUOVTK-XNTDXEJSSA-M	CC(=CCc1c(c(CC=C(C)C)c(c(C(=O)/C=C/c2ccc(cc2)[O-])c1O)OC)O)C
NPC14850	BIILLLVYACXZTR-KYJUHHDHSA-N	n.a.	n.a.	156018	666.29	-6.581	3.831	6.009	10.0	0.0	88.16	6.0	8.0	InChI=1S/C39H42N2O8/c1-40-15-14-27-28-21-34(45-4)37(46-5)36(27)49-39-35-25(20-33(44-3)38(39)47-6)13-16-41(22-42)30(35)18-24-9-12-31(43-2)32(19-24)48-26-10-7-23(8-11-26)17-29(28)40/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1	BIILLLVYACXZTR-KYJUHHDHSA-N	CN1CCc2c3cc(c(c2Oc2c4c(CCN(C=O)[C@H]4Cc4ccc(c(c4)Oc4ccc(cc4)C[C@H]13)OC)cc(c2OC)OC)OC)OC
NPC148504	UGAGXSNJVTWRDT-FDGVXQHPSA-N	n.a.	n.a.	10977562	346.14	-3.879	2.818	3.314	6.0	1.0	74.22	5.0	3.0	InChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13-/m1/s1	UGAGXSNJVTWRDT-FDGVXQHPSA-N	C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O
NPC148507	HDTWJKXKJRROSS-NNTXTVRGSA-N	n.a.	n.a.	n.a.	423.28	-3.633	3.505	3.853	4.0	3.0	69.56	4.0	3.0	InChI=1S/C15H18O2/c1-4-5-6-14(16)12-8-15-13(7-10(12)2)11(3)9-17-15/h4-5,7-9,14,16H,6H2,1-3H3/b5-4+/t14-/m0/s1	HDTWJKXKJRROSS-NNTXTVRGSA-N	C/C=C/C[C@@H](c1cc2c(cc1C)c(C)co2)O
NPC148516	Vaticanol A	n.a.	CHEMBL508745	44566412	680.2	-4.043	3.716	6.652	9.0	8.0	171.07	4.0	9.0	InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1	MBGBQHRAJPLAPN-WTEBWGKASA-N	c1cc(ccc1[C@@H]1[C@@H](c2cc(cc(c2)O)O)c2c(cc3c4[C@@H](c5cc(cc(c5[C@@H](c5ccc(cc5)O)[C@H]1c24)O)O)[C@H](c1ccc(cc1)O)O3)O)O
NPC148523	11-Keto Boswellic Acid	(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid	CHEMBL437964	9847548	470.34	-4.603	3.709	4.438	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1	YIMHGPSYDOGBPI-YZCVQEKWSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H]([C@@](C)([C@@H]5CC[C@@]34C)C(=O)O)O)[C@@H]2[C@H]1C
NPC14853	OLBXKKFMVMOIDA-ARGHCLQRSA-N	n.a.	n.a.	101847658	958.51	-4.05	2.54	2.69	19.0	9.0	290.05	16.0	7.0	InChI=1S/C48H78O19/c1-20(2)9-12-30(53)21(3)35-31(64-45-41(59)39(57)37(55)32(18-49)65-45)17-29-27-11-10-25-15-26(52)16-34(48(25,8)28(27)13-14-47(29,35)7)66-46-43(67-44-40(58)38(56)36(54)22(4)61-44)42(63-24(6)51)33(19-60-46)62-23(5)50/h10,20-22,26-46,49,52-59H,9,11-19H2,1-8H3/t21-,22+,26-,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41-,42+,43-,44+,45-,46+,47+,48+/m1/s1	OLBXKKFMVMOIDA-ARGHCLQRSA-N	CC(C)CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](C[C@H]([C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OC(=O)C)OC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC148533	QYXBVSOUROVSDU-ZUKSNLJOSA-N	n.a.	n.a.	n.a.	498.28	-1.717	0.607	0.439	9.0	6.0	156.91	6.0	4.0	InChI=1S/C26H42O9/c1-24(19(30)12-28)7-6-16-14(8-24)4-5-18-25(2,9-15(29)10-26(16,18)3)13-34-23-22(33)21(32)20(31)17(11-27)35-23/h8,16-23,27-28,30-33H,4-7,9-13H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1	QYXBVSOUROVSDU-ZUKSNLJOSA-N	C[C@@]1(CC[C@@H]2C(=C1)CC[C@@H]1[C@@](C)(CC(=O)C[C@@]21C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](CO)O
NPC148534	Jioglutoside A	(2S,3R,4R,5R,6S)-2-[[(1bS,2S,5aR,6S)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-methyloxane-3,4,5-triol	CHEMBL3809140	11968647	346.13	-1.38	-0.58	-0.793	9.0	5.0	141.37	3.0	4.0	InChI=1S/C15H22O9/c1-5-8(17)10(19)11(20)14(22-5)23-13-7-6(2-3-21-13)9(18)12-15(7,4-16)24-12/h2-3,5-14,16-20H,4H2,1H3/t5-,6+,7+,8-,9-,10+,11+,12?,13-,14-,15?/m0/s1	QMBUXWAVZQWFED-KKFMILEYSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@H]2[C@@H](C=CO1)[C@@H](C1C2(CO)O1)O)O)O)O
NPC148545	Lespeflorin C2	(2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-methoxyphenyl)propan-1-one	CHEMBL560560	25243250	356.16	-3.378	1.872	3.289	5.0	3.0	86.99	7.0	2.0	InChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(19(23)12-18(15)22)21(25)20(24)10-14-5-8-16(26-3)9-6-14/h4-6,8-9,11-12,20,22-24H,7,10H2,1-3H3/t20-/m0/s1	OQPMMZXQSPMSJV-FQEVSTJZSA-N	CC(=CCc1cc(c(cc1O)O)C(=O)[C@H](Cc1ccc(cc1)OC)O)C
NPC148546	FBMVYEDYYUAYIR-BFHYXJOUSA-N	n.a.	n.a.	n.a.	202.14	-3.989	3.451	3.615	1.0	0.0	17.07	2.0	2.0	InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,5,9,12-14H,1-2,4,6-8H2/t12-,13+,14+/m0/s1	FBMVYEDYYUAYIR-BFHYXJOUSA-N	C=C[C@H]1CCC(=C)[C@H]2CC=C(C[C@H]12)C=O
NPC148565	UFDKRVGOFNARBJ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	237.05	-2.431	0.787	1.041	4.0	0.0	63.57	1.0	2.0	InChI=1S/C11H11NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3-4H,5H2,1-2H3,(H,12,15)	UFDKRVGOFNARBJ-UHFFFAOYSA-N	CC1(C)C(=CC(=O)C2=C1SCC(=N2)O)C=O
NPC14858	VCUFPKRXFVNKKD-UHFFFAOYSA-N	n.a.	n.a.	5322151	264.1	-3.477	2.677	3.605	5.0	3.0	83.06	0.0	3.0	InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3	VCUFPKRXFVNKKD-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(cc(cc2o1)OC)O
NPC148593	Ardisianoside G	n.a.	CHEMBL441703	16109776	1062.56	-3.406	1.283	1.249	22.0	13.0	346.06	10.0	10.0	InChI=1S/C52H86O22/c1-22-31(56)35(60)38(63)42(68-22)74-41-37(62)33(58)24(19-54)70-45(41)71-25-20-66-44(40(34(25)59)73-43-39(64)36(61)32(57)23(18-53)69-43)72-30-10-11-48(5)26(46(30,2)3)8-12-49(6)27(48)9-13-52-28-16-47(4,65)14-15-51(28,21-67-52)29(55)17-50(49,52)7/h22-45,53-65H,8-21H2,1-7H3/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,47-,48-,49+,50-,51+,52-/m0/s1	LZUMOKWHTUFQPN-NLJCTUQTSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC148597	UEAPAHNNFSZHMW-UHFFFAOYSA-N	n.a.	n.a.	10335495	309.14	-2.951	2.934	3.443	4.0	0.0	30.93	1.0	5.0	InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3	UEAPAHNNFSZHMW-UHFFFAOYSA-N	CN1CCc2cc3c(c4-c5cccc(c5CC1c24)OC)OCO3
NPC1486	2',4,4'-Trihydroxy-6'-Methoxy-3',5'-Diprenylchalcone	(E)-1-[2,4-dihydroxy-6-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL471777	23250008	422.21	-3.934	3.786	6.639	5.0	3.0	86.99	8.0	2.0	InChI=1S/C26H30O5/c1-16(2)6-13-20-24(29)21(14-7-17(3)4)26(31-5)23(25(20)30)22(28)15-10-18-8-11-19(27)12-9-18/h6-12,15,27,29-30H,13-14H2,1-5H3/b15-10+	HOTYOZVURUOVTK-XNTDXEJSSA-N	COc1c(C(=O)/C=C/c2ccc(cc2)O)c(O)c(c(c1CC=C(C)C)O)CC=C(C)C
NPC148603	3-O-Beta-D-Glucopyranosyl(1->6)-Beta-D-Glucopyranosyl,28-O-[Alpha-L-Rhamnosyl(1->2)-Beta-D-Glucopyranosyl-16-Deoxybarringtogenol C	(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL2311557	71574318	1106.59	-2.687	1.68	1.965	23.0	15.0	377.29	12.0	9.0	InChI=1S/C54H90O23/c1-22-31(57)35(61)40(66)46(72-22)77-42-38(64)33(59)26(19-56)74-48(42)71-21-54-16-15-52(7)23(24(54)17-49(2,3)43(68)44(54)69)9-10-29-51(6)13-12-30(50(4,5)28(51)11-14-53(29,52)8)76-47-41(67)37(63)34(60)27(75-47)20-70-45-39(65)36(62)32(58)25(18-55)73-45/h9,22,24-48,55-69H,10-21H2,1-8H3/t22-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48+,51-,52+,53+,54-/m0/s1	UTGSKQBHNKCVSB-HZCGOBDZSA-N	OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC([C@H]([C@@H]2O)O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC148615	Erythro-Guaiacylglycerol	(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol	CHEMBL3608841	12310250	214.08	-0.088	-0.237	-0.626	5.0	4.0	90.15	4.0	1.0	InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m1/s1	LSKFUSLVUZISST-SCZZXKLOSA-N	COc1cc(ccc1O)[C@@H]([C@@H](CO)O)O
NPC148627	Metasequirin D	(E,2S,3S)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol	CHEMBL1689209	51040471	346.14	-2.63	2.213	1.901	6.0	4.0	99.38	7.0	2.0	InChI=1S/C19H22O6/c1-24-18-9-12(4-7-15(18)21)3-6-14(17(23)11-20)13-5-8-16(22)19(10-13)25-2/h3-10,14,17,20-23H,11H2,1-2H3/b6-3+/t14-,17+/m0/s1	DCEHETRPHUXAHR-ORCRKBFJSA-N	OC[C@H]([C@H](c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O)O
NPC148628	Excisanin B	n.a.	CHEMBL470766	13193213	392.22	-3.222	1.283	1.52	6.0	3.0	104.06	2.0	4.0	InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)13(20(3,4)7-6-15(21)24)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15-,16+,17+,19+,21+,22-/m0/s1	VAAUVQKKXHANPM-DQHXIWAQSA-N	CC(=O)O[C@H]1C[C@@H]2[C@]3([C@@H]([C@@H]1C(=C)C3=O)O)[C@H](O)C[C@H]1[C@@]2(C)[C@@H](O)CCC1(C)C
NPC148630	ZQYQKZCDCFVYLV-UHFFFAOYSA-N	n.a.	n.a.	158198	938.1	-2.603	1.509	2.035	26.0	15.0	444.18	10.0	7.0	InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2	ZQYQKZCDCFVYLV-UHFFFAOYSA-N	c1c(cc(c(c1O)O)O)C(=O)OCC1C2C(C(C(O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC148634	XUZKJXAKKMKMBV-VPXKJLAISA-N	n.a.	n.a.	10699160	624.26	-4.48	4.152	5.045	9.0	2.0	131.36	7.0	3.0	InChI=1S/C34H41ClN2O7/c1-21(2)17-30-34(42)43-29(22(3)13-14-24-9-6-5-7-10-24)11-8-12-31(39)37-27(19-25-15-16-28(38)26(35)18-25)32(40)36-20-23(4)33(41)44-30/h5-10,12-16,18,21-23,27,29-30,38H,11,17,19-20H2,1-4H3,(H,36,40)(H,37,39)/b12-8+,14-13+/t22-,23-,27-,29+,30+/m1/s1	XUZKJXAKKMKMBV-VPXKJLAISA-N	CC(C)C[C@H]1C(=O)O[C@@H](C/C=C/C(=N[C@H](Cc2ccc(c(c2)Cl)O)C(=NC[C@@H](C)C(=O)O1)O)O)[C@H](C)/C=C/c1ccccc1
NPC148637	NIQFOSSBJJDEES-FSRLHOSWSA-N	n.a.	n.a.	190990	780.42	-3.577	5.351	7.903	9.0	4.0	150.59	10.0	7.0	InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,31?/m0/s1	NIQFOSSBJJDEES-FSRLHOSWSA-N	CN1[C@@H](CC(=O)CC2c3c(-c4ccc5cc6c(cc5c4N2C)OCO6)ccc2c3OCO2)c2c(-c3ccc4cc5c(cc4c13)OCO5)ccc1c2OCO1
NPC148638	LYUZYPKZQDYMEE-NXIDYTHLSA-N	n.a.	n.a.	1549023	386.14	-3.715	2.936	3.174	7.0	0.0	92.04	5.0	3.0	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1	LYUZYPKZQDYMEE-NXIDYTHLSA-N	C/C=C(/C)\C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C
NPC148641	MDEVBHGFFDDBHC-UUPYWWIGSA-N	n.a.	n.a.	n.a.	560.24	-5.413	2.466	3.609	8.0	1.0	116.2	4.0	8.0	InChI=1S/C29H46O2/c1-17(22-14-19(22)3)6-7-18(2)23-8-9-24-27-25(11-13-29(23,24)5)28(4)12-10-21(30)15-20(28)16-26(27)31/h16-19,21-25,27,30H,6-15H2,1-5H3/t17-,18+,19+,21-,22-,23+,24-,25-,27-,28-,29+/m0/s1	MDEVBHGFFDDBHC-UUPYWWIGSA-N	C[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=CC3=O)O)[C@@H]1C[C@H]1C
NPC148655	KYAVLJJQNUHRMR-PPLFBOPFSA-N	n.a.	n.a.	102022989	778.44	-3.678	2.618	1.752	16.0	5.0	209.92	6.0	5.0	InChI=1S/C40H58N8O8/c1-5-25(4)34-37(53)44-27(21-26-12-7-6-8-13-26)35(51)42-22-32(49)41-23-33(50)43-28(20-24(2)3)38(54)47-18-10-15-30(47)40(56)48-19-11-16-31(48)39(55)46-17-9-14-29(46)36(52)45-34/h6-8,12-13,24-25,27-31,34H,5,9-11,14-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,50)(H,44,53)(H,45,52)/t25-,27-,28-,29-,30-,31-,34-/m0/s1	KYAVLJJQNUHRMR-PPLFBOPFSA-N	CC[C@H](C)[C@H]1C(=N[C@@H](Cc2ccccc2)C(=NCC(=NCC(=N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=N1)O)O)O)O)O
NPC14867	OSUSRWMGHUUXBY-BSKIGPBUSA-N	n.a.	n.a.	n.a.	386.19	-1.57	-0.131	-0.175	8.0	5.0	136.68	4.0	2.0	InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6-,11+,12-,14-,15+,16-,17-,19-/m1/s1	OSUSRWMGHUUXBY-BSKIGPBUSA-N	CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148671	FPRYGNYXOFHMLF-BHPKHCPMSA-N	n.a.	n.a.	102303030	220.18	-4.186	4.433	4.802	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3/t11-,12-,13-,15+/m1/s1	FPRYGNYXOFHMLF-BHPKHCPMSA-N	CC1=C2CC[C@@](C)([C@H]2[C@H]2[C@@H](CC1)C2(C)C)O
NPC148677	IIJNFKFCEBNSCL-UGESXGAOSA-N	n.a.	n.a.	n.a.	344.24	-5.054	3.708	4.248	3.0	1.0	46.53	4.0	3.0	InChI=1S/C22H32O3/c1-6-25-20(24)22(5)11-7-10-21(4)17-9-8-15(14(2)3)12-16(17)18(23)13-19(21)22/h8-9,12,14,18-19,23H,6-7,10-11,13H2,1-5H3/t18-,19-,21-,22-/m1/s1	IIJNFKFCEBNSCL-UGESXGAOSA-N	CCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(cc3[C@@H](C[C@@H]12)O)C(C)C
NPC148693	LVURMIFHBFKWNP-CIVDVNSDSA-N	n.a.	CHEMBL1966935	5458946;24201226	353.13	-3.44	2.405	2.014	6.0	1.0	60.39	0.0	6.0	InChI=1S/C20H19NO5.ClH/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21;/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3;1H/t14-,18-,19+;/m1./s1	LVURMIFHBFKWNP-CIVDVNSDSA-N	CN1Cc2c([C@H]3[C@@H]1c1cc4OCOc4cc1C[C@H]3O)ccc1c2OCO1.Cl
NPC148696	RNHNSAFZAYLOBI-DYANBFMESA-N	n.a.	n.a.	102600408	1644.7	-2.158	-0.098	-0.626	40.0	20.0	620.56	25.0	12.0	InChI=1S/C74H116O40/c1-27-51(109-59-47(90)43(86)37(23-99-59)108-60-48(91)44(87)40(83)34(20-75)105-60)53(110-65-57(94)74(98,25-79)26-100-65)50(93)62(101-27)112-56-55(104-30(4)81)52(103-29(3)80)28(2)102-64(56)114-67(97)72-15-14-68(5,6)18-32(72)31-10-11-38-69(7)19-33(82)58(71(9,66(95)96)39(69)12-13-70(38,8)73(31,24-78)17-16-72)113-63-54(46(89)42(85)36(22-77)107-63)111-61-49(92)45(88)41(84)35(21-76)106-61/h10,27-28,32-65,75-79,82-94,98H,11-26H2,1-9H3,(H,95,96)/t27-,28+,32-,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,69+,70+,71-,72-,73-,74+/m0/s1	RNHNSAFZAYLOBI-DYANBFMESA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](C)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)C)OC(=O)C)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC148699	YEFOAORQXAOVJQ-UHFFFAOYSA-N	n.a.	n.a.	23915	432.21	-3.943	3.089	2.991	7.0	1.0	75.61	6.0	3.0	InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3	YEFOAORQXAOVJQ-UHFFFAOYSA-N	CC1Cc2cc(c(c(c2-c2c(cc(c(c2OC)OC)OC)CC1(C)O)OC)OC)OC
NPC1487	RVVXEECWQBKQNP-DJKGFLTMSA-N	n.a.	n.a.	12082290	320.15	-3.981	1.349	1.835	4.0	1.0	49.41	0.0	6.0	InChI=1S/C20H20N2O2/c1-12-15(23)20-11-18(12)7-4-9-22-10-8-19(20,16(18)22)13-5-2-3-6-14(13)21-17(20)24/h2-7,12,16H,8-11H2,1H3,(H,21,24)/t12-,16-,18-,19+,20+/m0/s1	RVVXEECWQBKQNP-DJKGFLTMSA-N	C[C@H]1C(=O)[C@]23C[C@]41C=CCN1CC[C@@]3(c3ccccc3N=C2O)[C@H]41
NPC148709	3-Hydroxynornuciferine	(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-ol	CHEMBL461698	158223	297.14	-1.474	1.956	1.781	4.0	2.0	50.72	2.0	4.0	InChI=1S/C18H19NO3/c1-21-17-15-11-6-4-3-5-10(11)9-13-14(15)12(7-8-19-13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1	AOGVVFDNSYRXJL-CYBMUJFWSA-N	COc1c2-c3ccccc3C[C@@H]3c2c(CCN3)c(c1OC)O
NPC148727	UMHSTRUKUXAWBA-UHFFFAOYSA-N	n.a.	n.a.	580944	240.1	-1.691	1.543	2.917	5.0	3.0	90.9	6.0	1.0	InChI=1S/C12H16O5/c1-2-3-4-5-6-8-9(7-10(13)14)12(16)17-11(8)15/h2-7H2,1H3,(H,13,14)	UMHSTRUKUXAWBA-UHFFFAOYSA-N	CCCCCCC1=C(CC(=O)O)C(=O)OC1=O
NPC148729	NGCRXXLKJAAUQQ-LUAWRHEFSA-N	n.a.	n.a.	5364488	154.17	-3.608	4.434	4.627	0.0	0.0	0.0	7.0	0.0	InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3/b11-9-	NGCRXXLKJAAUQQ-LUAWRHEFSA-N	CCCC/C=C\CCCCC
NPC148738	Fukanefuromarin A	(2R,3S)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one	CHEMBL510366	5324512	396.19	-3.86	3.633	4.198	5.0	1.0	76.74	6.0	3.0	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24+/m0/s1	NWTCYOAKBSTWBB-RHUXRCPJSA-N	CC(=CC(=O)/C=C(\C)/CCC[C@]1(C)[C@@H](C)c2c(c3ccc(cc3oc2=O)O)O1)C
NPC148739	ZHDRLFGZQZCZKX-XFNCJXBLSA-N	n.a.	n.a.	12085176	410.39	-7.726	6.456	8.475	0.0	0.0	0.0	1.0	5.0	InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24-,25-,27-,28-,29-,30+/m1/s1	ZHDRLFGZQZCZKX-XFNCJXBLSA-N	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C
NPC148740	ZHWDSUNHEWADAB-YUOZJKDKSA-N	n.a.	CHEMBL1651034	53318969	474.37	-4.866	5.009	6.074	4.0	1.0	55.76	2.0	5.0	InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1	ZHWDSUNHEWADAB-YUOZJKDKSA-N	O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C
NPC14875	Licoagrochalcone D	(E)-1-(4-hydroxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one	CHEMBL2437371	5318991	354.15	-4.011	2.878	3.527	5.0	2.0	75.99	5.0	3.0	InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(26-19)11-7-14(20(16)25-3)6-10-17(23)13-4-8-15(22)9-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+	FMKHMNBODOXQLQ-UXBLZVDNSA-N	CC(C)(C1Cc2c(ccc(/C=C/C(=O)c3ccc(cc3)O)c2OC)O1)O
NPC148756	DFNXNCCYQRPZMD-QBPMGZHBSA-N	n.a.	n.a.	11968884	610.15	-4.048	-0.128	-0.049	16.0	10.0	269.43	6.0	5.0	InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20-,21+,22+,25+,26-,27-/m0/s1	DFNXNCCYQRPZMD-QBPMGZHBSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC148757	4'-O-Methyl-8-Prenylnaringenin	(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL556429	45272659	354.15	-3.697	3.673	5.291	5.0	2.0	75.99	4.0	3.0	InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h4-8,10,19,22-23H,9,11H2,1-3H3/t19-/m0/s1	CTFJUDTWKJHYNX-IBGZPJMESA-N	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O
NPC148762	RFNUCJPJRGWVFX-IKECWLCDSA-N	n.a.	n.a.	13889956	248.14	-3.514	1.742	2.269	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10+,13+,15+/m0/s1	RFNUCJPJRGWVFX-IKECWLCDSA-N	C[C@H]1[C@H]2CC3=C(C)C(=O)CC[C@]3(C)C[C@H]2OC1=O
NPC148790	JDVSJWBIOCGFMX-GEJCVMBQSA-N	n.a.	n.a.	n.a.	276.17	-3.482	2.962	3.477	3.0	0.0	43.37	3.0	2.0	InChI=1S/C17H24O3/c1-11-6-5-7-13(10-20-12(2)18)16(19)8-15-14(11)9-17(15,3)4/h7,14-15H,1,5-6,8-10H2,2-4H3/b13-7+/t14-,15+/m0/s1	JDVSJWBIOCGFMX-GEJCVMBQSA-N	C=C1CC/C=C(\COC(=O)C)/C(=O)C[C@@H]2[C@H]1CC2(C)C
NPC148800	AZPGNZCBBZPPFG-WGLWSTOQSA-N	n.a.	n.a.	n.a.	376.15	-2.726	2.103	1.43	7.0	4.0	108.61	9.0	2.0	InChI=1S/C20H24O7/c1-25-15-8-13(4-3-7-21)9-16(11-15)27-19(12-22)20(24)14-5-6-17(23)18(10-14)26-2/h3-6,8-11,19-24H,7,12H2,1-2H3/b4-3+/t19-,20+/m1/s1	AZPGNZCBBZPPFG-WGLWSTOQSA-N	COc1cc(/C=C/CO)cc(c1)O[C@H](CO)[C@H](c1ccc(c(c1)OC)O)O
NPC148821	AEDZUFBWBWIGNN-SECPUZEFSA-N	n.a.	n.a.	n.a.	404.22	-4.167	3.784	3.714	6.0	1.0	85.97	4.0	4.0	InChI=1S/C23H32O6/c1-12(24)29-19-18(25)17-14(23(4)9-6-8-22(2,3)20(19)23)11-15-13(7-10-28-15)16(17)21(26)27-5/h7,10,14,16-20,25H,6,8-9,11H2,1-5H3/t14-,16+,17+,18+,19-,20-,23+/m0/s1	AEDZUFBWBWIGNN-SECPUZEFSA-N	CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](Cc3c(cco3)[C@H]2C(=O)OC)[C@@]2(C)CCCC(C)(C)[C@H]12)O
NPC148822	DTWCSMODIRYEAA-YWQJNNKFSA-N	n.a.	n.a.	11968460	906.5	-4.406	3.537	4.129	16.0	6.0	245.04	13.0	7.0	InChI=1S/C48H74O16/c1-10-12-21-60-39(56)35-31(52)32(53)36(64-40-33(54)29(50)30(51)34(62-40)38(55)59-11-2)41(63-35)61-28-14-15-46(7)27(43(28,3)4)13-16-48(9)37(46)26(49)22-24-25-23-45(6,42(57)58)18-17-44(25,5)19-20-47(24,48)8/h22,25,27-37,40-41,50-54H,10-21,23H2,1-9H3,(H,57,58)/t25?,27?,28?,29-,30-,31-,32-,33+,34-,35-,36+,37?,40-,41+,44+,45-,46-,47?,48+/m0/s1	DTWCSMODIRYEAA-YWQJNNKFSA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](OC2CC[C@@]3(C)C(CC[C@]4(C)C3C(=O)C=C3C5C[C@](C)(CC[C@]5(C)CCC43C)C(=O)O)C2(C)C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)OCC)O1)O)O)O)O)O
NPC148825	FLIACVVOZYBSBS-GZXVCZRGSA-N	n.a.	n.a.	10378565	272.26	-6.655	4.273	7.184	2.0	0.0	26.3	15.0	0.0	InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3/i17+2	FLIACVVOZYBSBS-GZXVCZRGSA-N	CCCCCCCCCCCCCCC[14C](=O)OC
NPC148832	WHRWRZSKZMYJOX-SKIQXMCSSA-N	n.a.	n.a.	n.a.	404.17	-0.785	-0.481	0.162	10.0	6.0	173.98	10.0	1.0	InChI=1S/C18H28O10/c1-9(5-3-4-6-10(2)17(25)26)11(7-13(20)21)27-18-16(24)15(23)14(22)12(8-19)28-18/h3-4,6,9,11-12,14-16,18-19,22-24H,5,7-8H2,1-2H3,(H,20,21)(H,25,26)/b4-3+,10-6-/t9-,11+,12-,14-,15+,16-,18-/m1/s1	WHRWRZSKZMYJOX-SKIQXMCSSA-N	C[C@H](C/C=C/C=C(/C)\C(=O)O)[C@H](CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148834	GTQNSKXLLLXNEE-ZEGBPACMSA-N	n.a.	n.a.	n.a.	628.23	-7.235	4.148	6.194	10.0	0.0	92.3	8.0	7.0	InChI=1S/C36H36O10/c1-37-21-9-11-23-27(17-21)43-31(19-7-13-25(39-3)29(15-19)41-5)35-33(23)45-36-32(20-8-14-26(40-4)30(16-20)42-6)44-28-18-22(38-2)10-12-24(28)34(36)46-35/h7-18,31-36H,1-6H3/t31-,32-,33-,34+,35-,36-/m1/s1	GTQNSKXLLLXNEE-ZEGBPACMSA-N	COc1ccc2c(c1)O[C@H](c1ccc(c(c1)OC)OC)[C@@H]1[C@@H]2O[C@@H]2[C@@H](c3ccc(c(c3)OC)OC)Oc3cc(ccc3[C@@H]2O1)OC
NPC148835	Fraxidin	8-hydroxy-6,7-dimethoxychromen-2-one	CHEMBL2334351	3083616	222.05	-2.258	1.127	0.969	5.0	1.0	68.9	2.0	2.0	InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3	QNFBKOHHLAWWTC-UHFFFAOYSA-N	COc1c(OC)cc2c(c1O)oc(=O)cc2
NPC148843	VVLXCWVSSLFQDS-QWRGUYRKSA-N	n.a.	n.a.	94340	310.12	-2.085	-0.522	-2.987	8.0	6.0	149.95	9.0	1.0	InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1	VVLXCWVSSLFQDS-QWRGUYRKSA-N	c1cc(ccc1C[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O)O
NPC148854	DCQFUTANYUEHLR-QAFSZGABSA-N	n.a.	n.a.	10263521	330.26	-4.945	4.152	5.047	2.0	0.0	26.3	3.0	3.0	InChI=1S/C15H24O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3/b11-4+,12-8+/t13-,14+,15+/m1/s1	DCQFUTANYUEHLR-QAFSZGABSA-N	C/C/1=C\CC/C(=C\[C@H]2[C@@H](CC1)[C@]2(C)CO)/CO
NPC148858	JBQIJRIILPMQRP-GBZDAYACSA-N	n.a.	n.a.	101321339	306.26	-5.046	4.162	4.63	2.0	1.0	29.46	1.0	3.0	InChI=1S/C20H34O2/c1-7-13(2)14-12-16-19(5,22-14)11-8-15-18(3,4)10-9-17(21)20(15,16)6/h7,14-17,21H,8-12H2,1-6H3/b13-7+/t14-,15-,16-,17+,19+,20-/m0/s1	JBQIJRIILPMQRP-GBZDAYACSA-N	C/C=C(\C)/[C@@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CC[C@H]([C@]23C)O)O1
NPC148860	Scutehenanine D	[(1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate	CHEMBL1077451	44556950	573.24	-3.795	3.261	4.434	9.0	2.0	128.32	7.0	6.0	InChI=1S/C33H35NO8/c1-19-10-8-14-23-31(19,2)26(41-29(36)21-13-9-15-34-17-21)27(42-28(35)20-11-6-5-7-12-20)33(4,38)32(23,3)24-16-22-18-39-30(37)25(22)40-24/h5-7,9-13,15,17,23-24,26-27,38H,8,14,16,18H2,1-4H3/t23-,24+,26-,27-,31-,32-,33-/m0/s1	NFCXCBLWABDYMW-FWQSJGQVSA-N	CC1=CCC[C@H]2[C@@]1(C)[C@H]([C@@H]([C@@](C)([C@]2(C)[C@H]1CC2=C(C(=O)OC2)O1)O)OC(=O)c1ccccc1)OC(=O)c1cccnc1
NPC148862	UPUBAPAANAAZBG-RPZUPEABSA-N	n.a.	n.a.	n.a.	481.15	-7.867	4.182	6.218	7.0	1.0	69.62	3.0	7.0	InChI=1S/C29H23NO6/c1-30-21(8-3-16-4-9-22(31)24(11-16)32-2)27-18(7-10-23-29(27)36-15-33-23)19-6-5-17-12-25-26(35-14-34-25)13-20(17)28(19)30/h3-13,21,31H,14-15H2,1-2H3/b8-3+/t21-/m1/s1	UPUBAPAANAAZBG-RPZUPEABSA-N	CN1[C@H](/C=C/c2ccc(c(c2)OC)O)c2c(-c3ccc4cc5c(cc4c13)OCO5)ccc1c2OCO1
NPC148867	WVAPCAKZINGVII-FYEQENAWSA-N	n.a.	n.a.	180161	594.45	-5.503	4.608	7.353	7.0	4.0	120.36	26.0	2.0	InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34?/m0/s1	WVAPCAKZINGVII-FYEQENAWSA-N	CCCCCCCCCCCC[C@H]([C@H]1CCC([C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O1)O
NPC148872	Artemisitene	n.a.	CHEMBL526138	11000442	280.13	-4.578	2.469	2.879	5.0	0.0	53.99	0.0	5.0	InChI=1S/C15H20O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1	IGEBZMMCKFUABB-KPHNHPKPSA-N	O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H](C1=C)CC[C@H]4C)OO3
NPC148874	HKFUCLWAUPZOKZ-OBRUSBNWSA-N	n.a.	n.a.	21632593	316.1	-4.613	3.713	3.935	2.0	1.0	32.76	1.0	3.0	InChI=1S/C15H25BrO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3/t10-,11+,13-,14-,15-/m1/s1	HKFUCLWAUPZOKZ-OBRUSBNWSA-N	CC(C)[C@H]1CC(C)(C)C[C@@]23[C@@](C)([C@H](C[C@@]12O3)Br)O
NPC148876	SCBBSJMAPKXHAH-BNWJMWRWSA-N	n.a.	n.a.	11869260	194.08	-0.086	-2.102	-1.694	6.0	4.0	99.38	2.0	1.0	InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1	SCBBSJMAPKXHAH-BNWJMWRWSA-N	CO[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1O)O)O
NPC148882	OECUDTNQFAWZDD-IKDXMHNJSA-N	n.a.	n.a.	n.a.	402.2	-4.54	2.838	3.349	6.0	0.0	73.73	5.0	4.0	InChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3/b12-11+,13-9+/t15-,18-,20+,21+,22-,23+/m1/s1	OECUDTNQFAWZDD-IKDXMHNJSA-N	C/C(=C\[C@@]1(C)[C@H]2[C@@](C)([C@@H](C)O1)O2)/C=C(\C)/[C@@H]1[C@@](C)(c2c(C)c(cc(=O)o2)OC)O1
NPC148889	Picrasidine E	methyl (E)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-4-oxobut-2-enoate	CHEMBL3400676	5320551	340.11	-5.134	2.727	2.756	7.0	1.0	90.51	6.0	3.0	InChI=1S/C18H16N2O5/c1-23-12-6-4-5-10-15-13(24-2)9-19-17(18(15)20-16(10)12)11(21)7-8-14(22)25-3/h4-9,20H,1-3H3/b8-7+	FISAWESAYLLNSY-BQYQJAHWSA-N	COc1cccc2c3c(cnc(C(=O)/C=C/C(=O)OC)c3[nH]c12)OC
NPC148893	6-[(3S,3Ar,6S,6Ar)-6-(3,4,5-Trimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-3-Yl]-4-Methoxy-1,3-Benzodioxole	6-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole	CHEMBL1980572	342737	430.16	-4.444	3.319	3.101	8.0	0.0	73.84	6.0	5.0	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1	DHWUVPPRBIJJKS-VUEDXXQZSA-N	COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c2c(c1)OCO2
NPC148896	Triptersinin F	n.a.	CHEMBL2335695	71524359	643.23	-3.642	1.578	2.306	14.0	1.0	186.99	13.0	5.0	InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1	VTQQVEFTDPJJAG-OWFKIMCMSA-N	CC(=O)OC[C@]12[C@H](CC[C@@](C)([C@]32[C@@H]([C@@H]([C@H]([C@H]1OC(=O)c1ccoc1)OC(=O)C)C(C)(C)O3)OC(=O)c1cccnc1)O)OC(=O)C
NPC148898	Erythraline	n.a.	CHEMBL518262	5317205	297.14	-3.492	2.191	2.804	4.0	0.0	30.93	1.0	5.0	InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1	TVOFUERNMZTYRM-KSSFIOAISA-N	CO[C@H]1C=CC2=CCN3CCc4cc5c(cc4[C@]23C1)OCO5
NPC148915	GKWNQOINHKVKOT-KRWDZBQOSA-N	n.a.	n.a.	n.a.	502.2	-1.866	4.341	7.679	7.0	3.0	109.36	2.0	6.0	InChI=1S/C30H30O7/c1-13(2)7-8-14-23(33)22-24(34)16-11-17-20-21(18(31)12-19(32)28(20)37-30(17,5)6)27(16)35-26(22)15-9-10-29(3,4)36-25(14)15/h7,9-10,12,17,31-33H,8,11H2,1-6H3/t17-/m0/s1	GKWNQOINHKVKOT-KRWDZBQOSA-N	CC(=CCc1c(c2c(=O)c3C[C@H]4c5c(-c3oc2c2C=CC(C)(C)Oc12)c(cc(c5OC4(C)C)O)O)O)C
NPC148926	ULOCCNMREXITLK-XEMZESFUSA-N	n.a.	n.a.	102597496	280.13	-2.932	0.572	0.878	5.0	2.0	83.83	0.0	3.0	InChI=1S/C15H20O5/c1-7-4-5-9(16)14(3)6-15(19)11(12(17)10(7)14)8(2)13(18)20-15/h4,9-10,12,16-17,19H,5-6H2,1-3H3/t9-,10?,12-,14+,15?/m1/s1	ULOCCNMREXITLK-XEMZESFUSA-N	CC1=CC[C@H]([C@]2(C)CC3(C(=C(C)C(=O)O3)[C@@H](C12)O)O)O
NPC148938	Lakoochin A	2-[3,5-dimethoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol	CHEMBL463296	3012524	406.21	-4.913	4.601	7.35	4.0	1.0	51.83	7.0	3.0	InChI=1S/C26H30O4/c1-16(2)7-11-20-23(28-5)15-24(29-6)21(12-8-17(3)4)26(20)25-13-18-9-10-19(27)14-22(18)30-25/h7-10,13-15,27H,11-12H2,1-6H3	CHDJBHWCUVZCGP-UHFFFAOYSA-N	CC(=CCc1c(cc(c(CC=C(C)C)c1c1cc2ccc(cc2o1)O)OC)OC)C
NPC148950	XSHUOYCOXXSSAD-ALAPLRNISA-N	n.a.	n.a.	n.a.	565.22	-1.705	0.42	0.697	13.0	6.0	195.68	9.0	4.0	InChI=1S/C27H35NO12/c1-4-15-17(8-14-7-16-13(9-28(14)12(2)30)5-6-19(31)21(16)32)18(25(36)37-3)11-38-26(15)40-27-24(35)23(34)22(33)20(10-29)39-27/h4-6,11,14-15,17,20,22-24,26-27,29,31-35H,1,7-10H2,2-3H3/t14-,15+,17-,20-,22-,23+,24-,26-,27+/m0/s1	XSHUOYCOXXSSAD-ALAPLRNISA-N	C=C[C@@H]1[C@H](C[C@@H]2Cc3c(ccc(c3O)O)CN2C(=O)C)C(=CO[C@H]1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C(=O)OC
NPC148951	CVIVANCKIBYAOP-RUQGURTESA-N	n.a.	n.a.	46173863	246.13	-4.886	3.124	2.861	3.0	0.0	42.74	0.0	3.0	InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+/t14-,15?/m1/s1	CVIVANCKIBYAOP-RUQGURTESA-N	C/C/1=C\CCC2(C)[C@@H](C(=O)c3c(C)coc3C1)O2
NPC148955	VWKZQYYMLCKKEW-OANLAPSJSA-N	n.a.	n.a.	n.a.	786.48	-3.6	3.169	2.923	14.0	9.0	228.22	7.0	7.0	InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33-,34-,35+,38+,39+,40-,41+/m1/s1	VWKZQYYMLCKKEW-OANLAPSJSA-N	CC1(C)[C@@H]2CC[C@@]3(C)[C@@H](C[C@@H]([C@H]4[C@@H](CC[C@@]34C)[C@]3(C)C[C@@H]([C@H](C(C)(C)O)O3)O)O)[C@@]2(C)CC[C@H]1O[C@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O
NPC148964	19Alpha,24-Dihydroxyurs-12-En-3-On-28-Oic Acid	(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid	CHEMBL494111	10600994	486.33	-4.216	3.555	3.886	5.0	3.0	94.83	2.0	5.0	InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-21,23,31,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,25+,26-,27-,28-,29-,30+/m1/s1	DICFMPCEXYENLE-OGHVSZAPSA-N	OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C
NPC148965	YCXHBSHHBWHZKV-FUNUAUJQSA-N	n.a.	CHEMBL479080	44567205	868.45	-3.94	1.809	1.641	17.0	10.0	266.91	11.0	8.0	InChI=1S/C44H68O17/c1-18(16-55-40-37(53)36(52)34(50)29(15-45)59-40)6-9-27-19(2)31-28(58-27)14-25-23-8-7-21-12-22(46)13-30(44(21,5)24(23)10-11-43(25,31)4)60-42-39(33(49)26(47)17-56-42)61-41-38(54)35(51)32(48)20(3)57-41/h7,20,22-26,28-42,45-54H,1,6,8-17H2,2-5H3/t20-,22+,23+,24-,25-,26-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-/m0/s1	YCXHBSHHBWHZKV-FUNUAUJQSA-N	C=C(CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC148973	IQNWBWZINFOHGE-IATAILRESA-N	n.a.	n.a.	n.a.	371.21	-4.856	2.892	4.146	5.0	1.0	60.55	3.0	4.0	InChI=1S/C22H29NO4/c1-13-22(6,12-11-16-20(2,3)27-21(4,5)26-16)17-18(24)14-9-7-8-10-15(14)23-19(17)25-13/h7-10,13,16H,11-12H2,1-6H3,(H,23,24)/t13-,16+,22-/m0/s1	IQNWBWZINFOHGE-IATAILRESA-N	C[C@H]1[C@](C)(CC[C@@H]2C(C)(C)OC(C)(C)O2)c2c(c3ccccc3nc2O1)O
NPC148982	Nyasicoside	(2R,3R,4S,5S,6R)-2-[(1R,2S)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL486800	10096607	478.15	-2.085	0.018	-0.167	11.0	9.0	200.53	6.0	3.0	InChI=1S/C23H26O11/c24-10-18-20(30)21(31)22(32)23(34-18)33-17(19(29)12-5-7-14(26)16(28)9-12)3-1-2-11-4-6-13(25)15(27)8-11/h4-9,17-32H,3,10H2/t17-,18+,19+,20+,21-,22+,23+/m0/s1	STEZVHWESYNLGU-JLIHBVADSA-N	OC[C@H]1O[C@@H](O[C@H]([C@@H](c2ccc(c(c2)O)O)O)CC#Cc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC148984	XENYXHLAFMZULS-ROJLCIKYSA-N	n.a.	n.a.	101631692	596.22	-5.078	2.835	2.847	10.0	9.0	182.74	11.0	5.0	InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m1/s1	XENYXHLAFMZULS-ROJLCIKYSA-N	c1cc(ccc1CCNC(=O)C1=Cc2cc(c(cc2[C@@H](c2ccc(c(c2)O)O)[C@@H]1C(=NCCc1ccc(cc1)O)O)O)O)O
NPC149002	VIWQCBZFJFSCLC-ADWPLSAPSA-N	n.a.	CHEMBL1079226	46883190	600.18	-3.93	1.584	2.182	13.0	5.0	190.67	10.0	9.0	InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19+,20-,21+,22-,25+,26?,27+,28+,29-,30-/m1/s1	VIWQCBZFJFSCLC-ADWPLSAPSA-N	O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccc(cc2)O)C2O[C@@]1(C)C[C@]3(O2)O
NPC149006	OBKKEZLIABHSGY-BMFDSOMCSA-N	n.a.	n.a.	74787987	516.35	-4.846	3.837	4.199	6.0	2.0	93.06	4.0	5.0	InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18-,20-,21?,22+,23+,24+,25-,26-,27?/m0/s1	OBKKEZLIABHSGY-BMFDSOMCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H](C([C@H](CO)OC1Oc1cc(c2C(=O)CC(c3ccc(c(c3)O)O)Oc2c1)O)O)O)O)O)O
NPC149008	Deoxyschisandrin	n.a.	CHEMBL490126	9802006	416.22	-4.85	3.793	4.293	6.0	0.0	55.38	6.0	3.0	InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14-/m0/s1	JEJFTTRHGBKKEI-KBPBESRZSA-N	COc1c2c(C[C@H](C)[C@H](Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC
NPC14901	Cis-Montacin	(2S)-2-methyl-4-[(2R,7R,18S)-2,7,18-trihydroxy-18-[(2S,5R)-5-[(1R)-1-hydroxyoctyl]oxolan-2-yl]-5-oxooctadecyl]-2H-furan-5-one	CHEMBL444390	11433476	610.44	-5.429	4.309	6.546	8.0	5.0	140.59	26.0	2.0	InChI=1S/C35H62O8/c1-3-4-5-10-14-17-31(39)33-21-22-34(43-33)32(40)18-15-12-9-7-6-8-11-13-16-28(36)25-30(38)20-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-29,31-34,36-37,39-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,31+,32-,33+,34-/m0/s1	LLIPLAYBUOQFER-GILZBSMMSA-N	CCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@H](CC(=O)CC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
NPC149011	4'-O-Beta-D-(2''-P-Coumaroyl)Glucopyranosyl-4,2',3'-Trihydroxychalcone	[(2S,3R,4S,5S,6R)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL504292	11827998	580.16	-3.243	1.857	2.744	12.0	7.0	203.44	10.0	4.0	InChI=1S/C30H28O12/c31-15-23-27(38)28(39)29(42-24(35)14-6-17-3-9-19(33)10-4-17)30(41-23)40-22-13-11-20(25(36)26(22)37)21(34)12-5-16-1-7-18(32)8-2-16/h1-14,23,27-33,36-39H,15H2/b12-5+,14-6+/t23-,27-,28+,29-,30-/m1/s1	XKPBAPHWYIKWSN-SVQBVAIGSA-N	OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O
NPC149018	Harpagide	(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol	CHEMBL464889	93045	364.14	-1.38	-1.458	-1.793	10.0	7.0	169.3	3.0	3.0	InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1	XUWSHXDEJOOIND-YYDKPPGPSA-N	C[C@@]1(C[C@H]([C@@]2(C=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC149026	Lespeflorin A2	(2S)-7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL551902	25243165	338.15	-4.504	3.745	5.305	4.0	1.0	55.76	4.0	3.0	InChI=1S/C21H22O4/c1-13(2)4-9-16-18(22)11-10-17-19(23)12-20(25-21(16)17)14-5-7-15(24-3)8-6-14/h4-8,10-11,20,22H,9,12H2,1-3H3/t20-/m0/s1	PAILWWPOJHGXTM-FQEVSTJZSA-N	CC(=CCc1c(ccc2C(=O)C[C@@H](c3ccc(cc3)OC)Oc12)O)C
NPC149030	QHGWZSLYSOBOIR-CXRHAJCDSA-N	n.a.	n.a.	n.a.	422.19	-2.093	1.082	1.597	8.0	1.0	116.2	5.0	2.0	InChI=1S/C22H30O8/c1-7-11(2)20(26)29-17-10-22(6,30-14(5)23)18(25)9-15(24)12(3)8-16-19(17)13(4)21(27)28-16/h7,12,15-17,19,24H,4,8-10H2,1-3,5-6H3/b11-7-/t12-,15-,16+,17+,19-,22+/m0/s1	QHGWZSLYSOBOIR-CXRHAJCDSA-N	C/C=C(/C)\C(=O)O[C@@H]1C[C@](C)(C(=O)C[C@@H]([C@@H](C)C[C@@H]2[C@@H]1C(=C)C(=O)O2)O)OC(=O)C
NPC149031	UPPPHLGODNLFAD-HFDMOBQHSA-N	n.a.	n.a.	n.a.	500.09	-2.756	0.23	1.48	11.0	6.0	167.53	7.0	3.0	InChI=1S/C19H26Cl2O11/c1-7-11(20)8(28-2)3-9(12(7)21)31-17-15(25)14(24)13(23)10(32-17)4-29-18-16(26)19(27,5-22)6-30-18/h3,10,13-18,22-27H,4-6H2,1-2H3/t10-,13+,14-,15-,16+,17+,18-,19-/m1/s1	UPPPHLGODNLFAD-HFDMOBQHSA-N	Cc1c(c(cc(c1Cl)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O)OC)Cl
NPC149042	HCKXEUGWKJVWHW-PVAZPRTOSA-N	n.a.	n.a.	11017376	586.18	-4.631	4.406	7.141	10.0	0.0	111.87	7.0	7.0	InChI=1S/C33H30O10/c1-18(2)9-13-38-30-25-20(10-14-36-25)16-19-8-12-33(42-26(19)30)41-23(32(3,4)43-33)17-39-31-28-22(11-15-37-28)27(35-5)21-6-7-24(34)40-29(21)31/h6-12,14-16,23H,13,17H2,1-5H3/t23-,33-/m1/s1	HCKXEUGWKJVWHW-PVAZPRTOSA-N	CC(=CCOc1c2c(cco2)cc2C=C[C@@]3(O[C@H](COc4c5c(cco5)c(c5ccc(=O)oc45)OC)C(C)(C)O3)Oc12)C
NPC149043	GMOCXMGQQZXIKU-RUZDIDTESA-N	n.a.	n.a.	n.a.	280.18	-1.208	0.468	0.143	5.0	2.0	64.01	0.0	4.0	InChI=1S/C27H30O4/c1-17(2)7-5-6-8-20-22(28)11-10-21-23(29)16-25(30-26(20)21)18-9-12-24-19(15-18)13-14-27(3,4)31-24/h7,9-15,25,28H,5-6,8,16H2,1-4H3/t25-/m1/s1	GMOCXMGQQZXIKU-RUZDIDTESA-N	CC(=CCCCc1c(ccc2C(=O)C[C@H](c3ccc4c(C=CC(C)(C)O4)c3)Oc12)O)C
NPC149060	VIQRCOQXIHFJND-UHFFFAOYSA-N	n.a.	n.a.	13608	108.09	-3.546	2.939	3.264	0.0	0.0	0.0	0.0	3.0	InChI=1S/C8H12/c1-2-8-5-3-7(1)4-6-8/h1-2,7-8H,3-6H2	VIQRCOQXIHFJND-UHFFFAOYSA-N	C1=CC2CCC1CC2
NPC149061	QOFDITUHNAYYJC-NEPJUHHUSA-N	n.a.	n.a.	11726517	368.16	-5.771	4.369	5.349	5.0	0.0	65.74	2.0	4.0	InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-19-14-8-9-22(4,5)27-20(14)17-18(24)11(2)12(3)25-21(17)16(13)19/h8-12H,6-7H2,1-5H3/t11-,12+/m1/s1	QOFDITUHNAYYJC-NEPJUHHUSA-N	CCCc1cc(=O)oc2c3C=CC(C)(C)Oc3c3C(=O)[C@H](C)[C@H](C)Oc3c12
NPC149064	GFJNBLOMWYSKSS-UHFFFAOYSA-N	n.a.	n.a.	n.a.	366.11	-5.337	3.718	5.188	6.0	1.0	82.04	1.0	5.0	InChI=1S/C21H18O6/c1-21(2)8-7-10-13(27-21)9-14-16(18(10)24-3)19-15(20(23)25-14)11-5-4-6-12(22)17(11)26-19/h4-6,9,22H,7-8H2,1-3H3	GFJNBLOMWYSKSS-UHFFFAOYSA-N	CC1(C)CCc2c(cc3c(c2OC)c2c(c4cccc(c4o2)O)c(=O)o3)O1
NPC149070	Adonitol	pentane-1,2,3,4,5-pentol	CHEMBL1369426	827	152.07	-0.047	-2.27	-2.352	5.0	5.0	101.15	4.0	0.0	InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2	HEBKCHPVOIAQTA-UHFFFAOYSA-N	OCC(C(C(CO)O)O)O
NPC149072	ZYPUEOGJHLWGGM-AIZHKWPGSA-N	n.a.	n.a.	101103168	958.51	-3.061	1.404	1.939	19.0	12.0	315.21	10.0	8.0	InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-27-44(4)12-11-28(52)45(5,19-50)39(44)24(51)16-47(27,46)7)43(61)67-42-36(59)33(56)31(54)26(65-42)18-62-40-37(60)34(57)38(25(17-49)64-40)66-41-35(58)32(55)30(53)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,44-,45-,46-,47-,48+/m1/s1	ZYPUEOGJHLWGGM-AIZHKWPGSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5[C@@H](C[C@@]34C)O)O)[C@@H]2[C@H]1C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC149075	ARSSWIWXJFPAGJ-DRHOSNRCSA-N	n.a.	n.a.	n.a.	449.28	-4.366	2.547	2.966	7.0	0.0	89.98	8.0	3.0	InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19-20,22,28H,7-13H2,1-6H3/p+1/b16-14+/t15-,17-,19-,20+,22+,24+,25-/m0/s1	ARSSWIWXJFPAGJ-DRHOSNRCSA-N	C[C@H]1/C(=C/C(=O)OCC[NH+](C)C)/CC[C@H]2[C@H]1[C@H](C(=O)[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)OC)O
NPC149080	QQVXUHFOESUWNL-DUWLHNOISA-N	n.a.	n.a.	n.a.	330.26	-5.921	3.981	4.335	2.0	1.0	29.46	0.0	5.0	InChI=1S/C22H34O2/c1-13-14(2)21-11-8-17-22(16(21)7-6-15(13)12-21)10-5-9-20(3,4)18(22)19(23)24-17/h14-19,23H,1,5-12H2,2-4H3/t14-,15-,16-,17+,18-,19-,21+,22+/m1/s1	QQVXUHFOESUWNL-DUWLHNOISA-N	C=C1[C@@H](C)[C@]23CC[C@H]4[C@]5(CCCC(C)(C)[C@H]5[C@H](O)O4)[C@@H]3CC[C@@H]1C2
NPC149087	FAGBILYNJCYFKA-UHFFFAOYSA-N	n.a.	n.a.	12116700	281.2	-3.117	1.706	2.483	4.0	2.0	60.77	6.0	2.0	InChI=1S/C12H14N2O/c1-9-6-11-10(12(15)7-9)8-13-4-2-3-5-14(11)13/h6-8H,2-5H2,1H3	FAGBILYNJCYFKA-UHFFFAOYSA-N	Cc1cc2-c(cn3CCCCn23)c(=O)c1
NPC149090	Ocoteine	n.a.	CHEMBL443099	52499	369.16	-3.057	2.928	2.779	6.0	0.0	49.39	3.0	5.0	InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/p+1/t14-/m0/s1	XEZKWYLHAOYOCL-AWEZNQCLSA-N	C[NH+]1CCc2c3[C@@H]1Cc1cc(c(cc1-c3c1c(c2OC)OCO1)OC)OC
NPC149101	2-Hexadecanone	hexadecan-2-one	CHEMBL3273568	29251	240.25	-6.34	4.326	6.169	1.0	0.0	17.07	13.0	0.0	InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3	XCXKZBWAKKPFCJ-UHFFFAOYSA-N	CCCCCCCCCCCCCCC(=O)C
NPC149103	KQVJEBOJMFCNOY-QZDBZCMZSA-N	n.a.	n.a.	n.a.	884.51	-4.136	3.105	3.075	16.0	9.0	254.52	12.0	7.0	InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-40-36(55)34(53)32(51)24(3)59-40)37(28(50)20-58-41)61-39-35(54)33(52)27(49)19-57-39/h8-9,21,23-41,48-56H,10-20,22H2,1-7H3/b9-8+/t24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44+,45+,46+/m0/s1	KQVJEBOJMFCNOY-QZDBZCMZSA-N	CC(C)/C=C/C[C@@](CO)([C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O
NPC149115	LCVJEYNJCXTRIQ-WPTOEGHWSA-N	n.a.	n.a.	14371607	244.18	-5.601	4.226	5.131	1.0	1.0	20.23	8.0	0.0	InChI=1S/C15H21Br2ClO/c1-12(2)9(16)7-11-14(4,19-11)15(12)6-5-13(3,18)10(17)8-15/h7,10-11H,5-6,8H2,1-4H3/t10-,11+,13-,14+,15+/m0/s1	LCVJEYNJCXTRIQ-WPTOEGHWSA-N	CC1(C)C(=C[C@@H]2[C@](C)([C@]31CC[C@@](C)([C@H](C3)Br)Cl)O2)Br
NPC149118	BNRZBCUNLMPNJG-SQIBXOBRSA-N	n.a.	n.a.	127029826	288.25	-5.911	3.962	4.812	1.0	1.0	20.23	1.0	3.0	InChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)16(21)12-17-18(2,3)9-7-10-20(15,17)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16+,17-,19-,20+/m0/s1	BNRZBCUNLMPNJG-SQIBXOBRSA-N	C=C[C@@]1(C)CC[C@H]2C(=C1)[C@@H](C[C@H]1C(C)(C)CCC[C@]21C)O
NPC149122	KYPWBBBOBAOGSQ-SZMVWBNQSA-N	n.a.	n.a.	n.a.	331.14	-3.414	1.64	2.889	6.0	3.0	95.86	3.0	3.0	InChI=1S/C18H21NO5/c1-11(2)10-17(23)15(21)18(16(22)19-17)14(20)9-13(24-18)8-12-6-4-3-5-7-12/h3-7,9,11,15,21,23H,8,10H2,1-2H3,(H,19,22)/t15-,17-,18-/m0/s1	KYPWBBBOBAOGSQ-SZMVWBNQSA-N	CC(C)C[C@@]1([C@@H]([C@@]2(C(=O)C=C(Cc3ccccc3)O2)C(=N1)O)O)O
NPC149127	2-(3,4-Dihydroxyphenyl)-7-Hydroxy-3,5-Dimethoxychromen-4-One	2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one	CHEMBL2043331	5489501	330.07	-3.643	2.547	2.671	7.0	3.0	109.36	3.0	3.0	InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3	AOFQCVDYMNHCKD-UHFFFAOYSA-N	COc1c(oc2c(c1=O)c(OC)cc(c2)O)c1ccc(c(c1)O)O
NPC149132	IKNVEOZIOFMENG-HWKANZROSA-N	n.a.	n.a.	12840862	194.06	-2.013	2.329	2.248	4.0	2.0	66.76	3.0	1.0	InChI=1S/C10H10O4/c1-14-8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+	IKNVEOZIOFMENG-HWKANZROSA-N	COc1ccc(/C=C/C(=O)O)c(c1)[O-]
NPC149155	D-Tryptophan	(2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate	CHEMBL292303	6923517;9060	204.09	-1.764	0.069	-1.234	4.0	4.0	79.11	3.0	2.0	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1	QIVBCDIJIAJPQS-SECBINFHSA-N	c1ccc2c(c1)c(C[C@H](C(=O)O)N)c[nH]2
NPC149162	RCCHIJJQDUZNBN-OOVDEOTFSA-N	n.a.	n.a.	n.a.	478.11	-3.899	0.214	0.508	12.0	7.0	199.51	5.0	4.0	InChI=1S/C22H22O12/c1-31-21-16(28)13-11(32-19(21)8-2-4-9(24)5-3-8)6-10(25)20(15(13)27)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1	RCCHIJJQDUZNBN-OOVDEOTFSA-N	COc1c(=O)c2c(cc(c(c2O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)oc1c1ccc(cc1)O
NPC149168	RQHGFBDYTQNGHP-UHFFFAOYSA-N	n.a.	n.a.	5315117	500.24	-2.042	0.762	4.466	8.0	3.0	146.04	8.0	2.0	InChI=1S/C28H36O8/c1-12(2)9-10-15-22(31)16(24(33)18(23(15)32)20(29)13(3)4)11-17-25(34)19(21(30)14(5)6)27(36)28(7,8)26(17)35/h9,13-14,31-35H,10-11H2,1-8H3	RQHGFBDYTQNGHP-UHFFFAOYSA-N	CC(=CCc1c(c(CC2=C(C(C)(C)C(=O)C(=C2O)C(=O)C(C)C)O)c(c(C(=O)C(C)C)c1O)O)O)C
NPC14917	5-Methyl-2-Propan-2-Ylidenecyclohexan-1-One	5-methyl-2-propan-2-ylidenecyclohexan-1-one	CHEMBL1898498	6988	152.12	-2.814	2.957	2.755	1.0	0.0	17.07	0.0	1.0	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3	NZGWDASTMWDZIW-UHFFFAOYSA-N	CC1CCC(=C(C)C)C(=O)C1
NPC149171	HERQJJSBUPWBKK-INIZCTEOSA-N	n.a.	n.a.	n.a.	492.2	-3.624	2.863	2.798	10.0	1.0	103.3	9.0	3.0	InChI=1S/C25H32O10/c1-11-12(2)16(14-18(28-4)21(30-6)15(26)22(31-7)19(14)29-5)35-20-13(11)17(27-3)23(32-8)25(34-10)24(20)33-9/h16,26H,1-10H3/t16-/m0/s1	HERQJJSBUPWBKK-INIZCTEOSA-N	CC1=C(C)[C@@H](c2c(c(c(c(c2OC)OC)O)OC)OC)Oc2c1c(c(c(c2OC)OC)OC)OC
NPC149184	Elcosanoic Acid	icosanoic acid	CHEMBL1173381	10467	312.3	-6.259	3.642	8.389	2.0	1.0	37.3	18.0	0.0	InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)	VKOBVWXKNCXXDE-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCC(=O)O
NPC149193	FERIUCNNQQJTOY-UHFFFAOYSA-M	n.a.	n.a.	104775	88.05	0.111	1.103	0.945	2.0	1.0	37.3	2.0	0.0	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1	FERIUCNNQQJTOY-UHFFFAOYSA-M	CCCC(=O)[O-]
NPC149195	DMHUDFPEKWNWNR-BBLCPNEVSA-N	n.a.	n.a.	n.a.	851.83	-4.282	5.623	17.704	6.0	5.0	110.02	52.0	0.0	InChI=1S/C54H109NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-51(57)53(59)50(49-56)55-54(60)52(58)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h50-53,56-59H,3-49H2,1-2H3,(H,55,60)/t50-,51+,52+,53-/m0/s1	DMHUDFPEKWNWNR-BBLCPNEVSA-N	CCCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N=C([C@@H](CCCCCCCCCCCCCCCCCCCCCCC)O)O)O)O
NPC149198	RKWHWFONKJEUEF-TWHPPBISSA-O	n.a.	n.a.	12303205	449.11	-2.765	0.331	1.095	11.0	8.0	191.6	4.0	4.0	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18-,19-,21-/m1/s1	RKWHWFONKJEUEF-TWHPPBISSA-O	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC149199	TZLYFKXPZVDOIH-RAZXTWSVSA-N	n.a.	n.a.	11142927	360.23	-3.629	3.587	3.704	4.0	2.0	66.76	4.0	3.0	InChI=1S/C22H32O4/c1-13(12-23)16-10-15-6-7-18-21(3,4)19(26-14(2)24)8-9-22(18,5)20(15)17(25)11-16/h6-7,10,16-20,23,25H,1,8-9,11-12H2,2-5H3/t16-,17-,18+,19-,20-,22+/m0/s1	TZLYFKXPZVDOIH-RAZXTWSVSA-N	C=C(CO)[C@H]1C=C2C=C[C@@H]3C(C)(C)[C@H](CC[C@@]3(C)[C@@H]2[C@H](C1)O)OC(=O)C
NPC149209	Butanoic Acid	butanoic acid	CHEMBL14227	264	88.05	0.111	1.103	0.945	2.0	1.0	37.3	2.0	0.0	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)	FERIUCNNQQJTOY-UHFFFAOYSA-N	CCCC(=O)O
NPC14921	YDHBKYCFICHVSW-LPOXYFBYSA-N	n.a.	n.a.	443673	319.14	-2.007	0.708	0.845	6.0	2.0	71.39	1.0	5.0	InChI=1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/t11-,13+,16-,17-/m0/s1	YDHBKYCFICHVSW-LPOXYFBYSA-N	COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@@H]4O)O
NPC149210	XJOZMQPPWALHJC-AWFZETLFSA-N	n.a.	n.a.	n.a.	412.37	-6.815	5.997	7.649	1.0	0.0	17.07	3.0	4.0	InChI=1S/C29H48O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h11,18-19,21-25H,9-10,12-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1	XJOZMQPPWALHJC-AWFZETLFSA-N	CC(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C)C(=CC[C@]4(C)CC[C@@]23C)C)[C@@]1(C)CC=O
NPC149221	PPAXMTJDCPPZTL-FXCAAIILSA-N	n.a.	n.a.	29232	594.16	-3.588	-0.272	-0.17	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,29-37H,8H2,1H3/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1	PPAXMTJDCPPZTL-FXCAAIILSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4-c(cc(=O)cc4O)oc3c3ccc(c(c3)O)O)O2)O)O)O)O1)O)O)O
NPC149223	GTOKLWWBRUCQMG-XZWHSSHBSA-N	n.a.	n.a.	n.a.	570.08	-3.912	2.416	4.159	12.0	7.0	207.35	2.0	7.0	InChI=1S/C30H18O12/c31-14-5-1-12(2-6-14)26-25(37)24(36)22-18(35)11-20-23(27(22)40-26)29(30(39,42-20)13-3-7-15(32)8-4-13)28(38)21-17(34)9-16(33)10-19(21)41-29/h1-11,31-35,37,39H/t29-,30+/m0/s1	GTOKLWWBRUCQMG-XZWHSSHBSA-N	c1cc(ccc1c1c(c(=O)c2c(cc3c(c2o1)[C@]1(C(=O)c2c(cc(cc2O1)O)O)[C@](c1ccc(cc1)O)(O)O3)O)O)O
NPC149244	Aureusidin-6-O-Beta-D-Glucopyranoside	(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one	CHEMBL2417912	5321164	448.1	-3.28	0.046	0.355	11.0	7.0	186.37	4.0	4.0	InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1	AMJCTDBATIKENQ-YRDFTBLNSA-N	OC[C@H]1O[C@@H](Oc2cc3O/C(=C\c4ccc(c(c4)O)O)/C(=O)c3c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC149246	Dodecanoylphloroglucinol	1-(2,4,6-trihydroxyphenyl)dodecan-1-one	CHEMBL2204424	11771258	308.2	-3.353	4.351	6.18	4.0	3.0	77.76	11.0	1.0	InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(20)18-16(21)12-14(19)13-17(18)22/h12-13,19,21-22H,2-11H2,1H3	CIJGEBXETKIQOK-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)c1c(cc(cc1O)O)O
NPC149249	Tagalsin U	(4aR,4bS,7S,8aS,10aS)-7-(1,2-dihydroxyethyl)-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one	CHEMBL1269830	49831548	320.24	-2.855	2.484	2.65	3.0	2.0	57.53	2.0	3.0	InChI=1S/C20H32O3/c1-13-15(22)5-6-16-19(13,3)8-7-14-11-18(2,17(23)12-21)9-10-20(14,16)4/h14,16-17,21,23H,1,5-12H2,2-4H3/t14-,16-,17?,18-,19+,20-/m0/s1	IEFOVVVAKRWGFT-PHJAUKBRSA-N	C=C1C(=O)CC[C@H]2[C@]1(C)CC[C@H]1C[C@](C)(CC[C@]21C)C(CO)O
NPC149254	FPJGZZYAZUKPAD-NBKMCPERSA-L	n.a.	n.a.	36403	770.21	0.221	0.064	-1.498	18.0	6.0	287.02	13.0	5.0	InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/t16-,17?,18?,19?,20?,22?,23?,24?,25-,26?,29-,30+;;/m1../s1	FPJGZZYAZUKPAD-NBKMCPERSA-L	CC(C)CC(=O)OC1C(C(C(CO)OC1OC1C[C@]2(C)C3CC[C@@H]4C[C@]3(CCC2C(C1)(C(=O)[O-])C(=O)[O-])[C@@H](C4=C)O)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]
NPC149257	RVIXKDRPFPUUOO-UHFFFAOYSA-N	n.a.	n.a.	11648	109.96	-2.033	1.129	1.154	0.0	0.0	0.0	0.0	0.0	InChI=1S/C2H6Se/c1-3-2/h1-2H3	RVIXKDRPFPUUOO-UHFFFAOYSA-N	C[Se]C
NPC149260	WXJRUJMVUYACEN-HMQYUUJOSA-N	n.a.	n.a.	n.a.	253.8	-1.947	1.014	1.953	0.0	0.0	0.0	0.0	0.0	InChI=1S/C19H24O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,16-18,20H,1,4-5,8-10H2,2-3H3/b14-7-,15-6-/t16-,17+,18+/m0/s1	WXJRUJMVUYACEN-HMQYUUJOSA-N	C=C1[C@@H]2[C@H](C/C(=C/CC/C(=C/[C@H]2OC1=O)/CO)/COC(=O)C)OC(=O)C
NPC149265	5,6-Dibromo-N,N-Dimethyltryptamine	2-(5,6-dibromo-1H-indol-3-yl)-N,N-dimethylethanamine	CHEMBL256339	360251	343.95	-4.779	3.133	3.854	2.0	1.0	19.03	3.0	2.0	InChI=1S/C12H14Br2N2/c1-16(2)4-3-8-7-15-12-6-11(14)10(13)5-9(8)12/h5-7,15H,3-4H2,1-2H3	FQUXASLSQLXGHJ-UHFFFAOYSA-N	CN(C)CCc1c[nH]c2cc(c(cc12)Br)Br
NPC149281	VCWPWIIAWRHOAN-RHEWKBJKSA-N	n.a.	n.a.	n.a.	361.3	-4.685	4.276	4.36	3.0	2.0	49.33	3.0	4.0	InChI=1S/C23H39NO2/c1-14(24-15(2)25)19-7-8-20-18-6-5-16-13-17(26)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16-21,26H,5-13H2,1-4H3,(H,24,25)/t14-,16-,17-,18-,19+,20+,21+,22-,23+/m0/s1	VCWPWIIAWRHOAN-RHEWKBJKSA-N	C[C@@H]([C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O)N=C(C)O
NPC149285	PUSOZTGNPFHUMX-VQTJNVASSA-N	n.a.	CHEMBL457374	44584410	357.16	-3.774	2.272	2.19	6.0	0.0	57.23	2.0	5.0	InChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3/t19-,20+/m0/s1	PUSOZTGNPFHUMX-VQTJNVASSA-N	COC1=C(OC)C(=O)C[C@@]23[C@]1(CCc1c3cc3c(c1)OCO3)N(C)CC2
NPC149289	SXNNDEIXKBANEP-JODPPCSYSA-N	n.a.	n.a.	101130268	962.55	-2.778	2.472	2.041	19.0	13.0	318.37	13.0	7.0	InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,45+,46+,47+,48-/m0/s1	SXNNDEIXKBANEP-JODPPCSYSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC14929	VDHFFCPQILOKFG-ZACQAIPSSA-N	n.a.	n.a.	n.a.	300.1	-4.1	2.978	2.548	5.0	1.0	57.15	2.0	4.0	InChI=1S/C17H16O5/c1-19-10-4-6-11-14(8-10)21-16-12-5-3-9(18)7-13(12)22-17(20-2)15(11)16/h3-8,15-18H,1-2H3/t15-,16-,17+/m1/s1	VDHFFCPQILOKFG-ZACQAIPSSA-N	COc1ccc2c(c1)O[C@@H]1c3ccc(cc3O[C@@H]([C@H]21)OC)O
NPC149290	JOPGVVOTXYNMIS-UHFFFAOYSA-N	n.a.	n.a.	n.a.	272.1	-4.605	3.232	3.65	4.0	2.0	58.92	2.0	3.0	InChI=1S/C16H16O4/c1-19-11-7-10-4-3-9-5-6-13(20-2)16(18)15(9)14(10)12(17)8-11/h5-8,17-18H,3-4H2,1-2H3	JOPGVVOTXYNMIS-UHFFFAOYSA-N	COc1cc2CCc3ccc(c(c3-c2c(c1)O)O)OC
NPC149293	DJCRLFMPSZVYJQ-LEBDCXDWSA-N	n.a.	n.a.	n.a.	490.4	-5.159	4.315	5.801	4.0	3.0	69.92	7.0	4.0	InChI=1S/C31H54O4/c1-20(9-12-25(33)31(7,34)19-32)21-13-17-30(6)23-10-11-24-27(2,3)26(35-8)15-16-28(24,4)22(23)14-18-29(21,30)5/h14,20-21,23-26,32-34H,9-13,15-19H2,1-8H3/t20-,21-,23-,24+,25+,26+,28-,29-,30+,31-/m0/s1	DJCRLFMPSZVYJQ-LEBDCXDWSA-N	C[C@@H](CC[C@H]([C@](C)(CO)O)O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](CC[C@@]4(C)C3=CC[C@@]12C)OC
NPC149299	Hexyl Octanoate	hexyl octanoate	CHEMBL3182596	14228	228.21	-5.772	4.273	5.615	2.0	0.0	26.3	12.0	0.0	InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3	PBGWNXWNCSSXCO-UHFFFAOYSA-N	CCCCCCCC(=O)OCCCCCC
NPC14930	RAXFJUTZIXCEPR-UHFFFAOYSA-N	n.a.	n.a.	21972505	164.08	-2.286	2.418	2.291	2.0	1.0	29.46	3.0	1.0	InChI=1S/C10H12O2.C2H6O/c1-3-4-8-5-6-9(11)10(7-8)12-2;1-3-2/h3,5-7,11H,1,4H2,2H3;1-2H3	RAXFJUTZIXCEPR-UHFFFAOYSA-N	C=CCc1ccc(c(c1)OC)O.COC
NPC149300	Tannic Acid	n.a.	CHEMBL506247	16129778	1700.17	0.292	2.167	3.868	46.0	25.0	777.98	31.0	11.0	InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1	LRBQNJMCXXYXIU-PPKXGCFTSA-N	c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC149309	DHJXZSFKLJCHLH-KOBDZNBMSA-N	n.a.	n.a.	78358486	603.3	-3.946	1.387	1.522	11.0	4.0	147.38	9.0	7.0	InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,22+,23-,24?,25+,26-,27+,29+,30-,31?,32-/m1/s1	DHJXZSFKLJCHLH-KOBDZNBMSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H](C34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@](C([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)O)OC(=O)c1ccccc1)O)OC)O
NPC149315	DQQCCKFZJNINST-ZRCGILORSA-N	n.a.	n.a.	15224332	445.18	-3.029	1.069	0.491	9.0	3.0	116.56	2.0	6.0	InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13+,18-,23+,24+/m1/s1	DQQCCKFZJNINST-ZRCGILORSA-N	C[C@@H]1c2nc3ccccc3c(=O)n2[C@H](C[C@@]2(c3ccccc3N3C(=O)[C@H](C)N[C@H]23)O)C(=N1)O
NPC149320	3'-Isovaleryl-4'-Acetylkhellactone	[(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate	CHEMBL3290964	1070679	388.15	-4.148	3.192	3.865	7.0	0.0	92.04	6.0	3.0	InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m0/s1	ALKTVPFKDYZFGA-PMACEKPBSA-N	CC(C)CC(=O)O[C@H]1[C@H](c2c(ccc3ccc(=O)oc23)OC1(C)C)OC(=O)C
NPC149323	GDGFOGDXGVRMOU-RZGKDXONSA-N	n.a.	n.a.	24178662	474.2	-3.837	1.026	1.034	10.0	3.0	129.0	5.0	7.0	InChI=1S/C24H30N2O8/c1-32-14-6-4-5-13-16(14)26(20(30)34-3)23-9-8-21(18(28)24(23,31)19(29)33-2)15(27)7-11-25-12-10-22(13,23)17(21)25/h4-6,15,17-18,27-28,31H,7-12H2,1-3H3/t15-,17-,18-,21+,22+,23-,24+/m0/s1	GDGFOGDXGVRMOU-RZGKDXONSA-N	COc1cccc2c1N(C(=O)OC)[C@@]13CC[C@]4([C@H](CCN5CC[C@]21[C@H]45)O)[C@@H]([C@]3(C(=O)OC)O)O
NPC149337	2,3,4,7-Tetramethoxyphenanthrene	2,3,4,7-tetramethoxyphenanthrene	CHEMBL73252	11437978	298.12	-5.236	3.551	3.903	4.0	0.0	36.92	4.0	3.0	InChI=1S/C18H18O4/c1-19-13-7-8-14-11(9-13)5-6-12-10-15(20-2)17(21-3)18(22-4)16(12)14/h5-10H,1-4H3	SZWNNHPMXYWRRE-UHFFFAOYSA-N	COc1ccc2c(c1)ccc1c2c(OC)c(c(c1)OC)OC
NPC14934	FUYXRMXBYTXILX-SFDCQRBFSA-N	n.a.	n.a.	10867818	220.18	-4.314	3.851	3.947	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H24O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h6,11-13,16H,1,5,7-9H2,2-4H3/t11-,12+,13-,15+/m0/s1	FUYXRMXBYTXILX-SFDCQRBFSA-N	C=C(C)[C@@H]1CC[C@](C)(C2=CC[C@H](C)[C@@H]2C1)O
NPC149349	KPLNBGZQVQIMOU-GHMSFAMASA-N	n.a.	n.a.	5321105	362.25	-2.368	3.097	3.713	4.0	1.0	63.6	5.0	3.0	InChI=1S/C22H34O4/c1-15(24)26-14-21(3)9-5-10-22(4)17-8-11-20(2,19(25)13-23)12-16(17)6-7-18(21)22/h12,17-18,23H,5-11,13-14H2,1-4H3/t17-,18-,20+,21-,22?/m1/s1	KPLNBGZQVQIMOU-GHMSFAMASA-N	CC(=O)OC[C@@]1(C)CCCC2(C)[C@@H]3CC[C@@](C)(C=C3CC[C@H]12)C(=O)CO
NPC149355	IMDDBFKJQVMAMZ-QMCMGCPXSA-N	n.a.	n.a.	n.a.	266.15	-1.696	2.195	1.672	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10-,11+,13+,15+/m0/s1	IMDDBFKJQVMAMZ-QMCMGCPXSA-N	C[C@H]1C[C@@H]2[C@H](C[C@]3(C)C(=O)C[C@@H]([C@@H]13)O)[C@H](C)C(=O)O2
NPC149366	RDLNVCALMXCDOJ-QUVQPCEGSA-N	n.a.	n.a.	10793430	584.21	-1.713	0.958	0.584	14.0	6.0	210.9	13.0	3.0	InChI=1S/C27H36O14/c1-4-14-15(9-21(31)38-12-20(37-5-2)13-6-7-17(29)18(30)8-13)16(25(35)36-3)11-39-26(14)41-27-24(34)23(33)22(32)19(10-28)40-27/h4,6-8,11,15,19-20,22-24,26-30,32-34H,5,9-10,12H2,1-3H3/b14-4+/t15-,19+,20?,22+,23-,24+,26-,27-/m0/s1	RDLNVCALMXCDOJ-QUVQPCEGSA-N	C/C=C/1\[C@H](CC(=O)OCC(c2ccc(c(c2)O)O)OCC)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC149368	Isoliquiritin Apioside	(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one	CHEMBL599764	46232188	550.17	-3.768	0.168	0.827	13.0	8.0	215.83	9.0	4.0	InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1	VMMVZVPAYFZNBM-SXSJKRSNSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO
NPC149370	SMPYGFGFKJAEJW-UXPWSPDFSA-N	n.a.	n.a.	n.a.	292.19	-4.005	3.812	3.932	2.0	1.0	19.03	3.0	4.0	InChI=1S/C20H24N2/c1-13(2)22-19-10-6-8-16(14(19)3)20(22)11-15-12-21-18-9-5-4-7-17(15)18/h4-7,9-10,12-13,16,19-21H,3,8,11H2,1-2H3/t16-,19+,20+/m1/s1	SMPYGFGFKJAEJW-UXPWSPDFSA-N	CC(C)N1[C@H]2C=CC[C@H](C2=C)[C@@H]1Cc1c[nH]c2ccccc12
NPC149375	VPUNMTHWNSJUOG-QWKCNQPQSA-N	n.a.	n.a.	24202596	534.32	-3.869	3.58	3.738	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16?,18-,19+,20?,21+,22-,24?,25?,26?,27?,28+,29-,30+/m1/s1	VPUNMTHWNSJUOG-QWKCNQPQSA-N	CC1C(C(C(C(O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(CC[C@]32O)C2=CC(=O)OC2)C1)O)OC)O
NPC149377	SWRFKGRMQVLMKA-QNKKNIBJSA-N	n.a.	n.a.	118701062	936.09	-3.711	1.316	2.128	26.0	15.0	444.18	3.0	8.0	InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33?,34+,35?,41+/m1/s1	SWRFKGRMQVLMKA-QNKKNIBJSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1C2[C@H](C3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC149379	IYNWSQDZXMGGGI-UHFFFAOYSA-N	n.a.	CHEMBL42629	519103	243.16	-2.719	2.505	2.609	2.0	2.0	32.26	0.0	4.0	InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2	IYNWSQDZXMGGGI-UHFFFAOYSA-N	Oc1ccc2c(c1)C13CCCCC3C(C2)NCC1
NPC149383	JDHILDINMRGULE-UHFFFAOYSA-N	n.a.	n.a.	565965	169.09	-0.569	-1.74	-3.169	5.0	3.0	81.14	3.0	1.0	InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)	JDHILDINMRGULE-UHFFFAOYSA-N	Cn1cncc1CC(C(=O)O)N
NPC149389	Rel-Licobichalcone	[(1S,2S)-1-(3,4-dihydroxy-2-methoxyphenyl)-6,7-dihydroxy-3-(4-hydroxybenzoyl)-8-methoxy-1,2-dihydronaphthalen-2-yl]-(4-hydroxyphenyl)methanone	CHEMBL2437364	11827914	570.15	-5.346	2.509	3.719	10.0	7.0	177.14	7.0	5.0	InChI=1S/C32H26O10/c1-41-31-20(11-12-22(35)29(31)39)25-24-17(14-23(36)30(40)32(24)42-2)13-21(27(37)15-3-7-18(33)8-4-15)26(25)28(38)16-5-9-19(34)10-6-16/h3-14,25-26,33-36,39-40H,1-2H3/t25-,26+/m0/s1	WJSPTHUPUYBNNI-IZZNHLLZSA-N	COc1c(O)c(O)cc2c1[C@@H]([C@@H](C(=C2)C(=O)c1ccc(cc1)O)C(=O)c1ccc(cc1)O)c1ccc(c(c1OC)O)O
NPC149397	KKGHSVKNCUMEEN-SHXCZTQXSA-N	n.a.	n.a.	11968992	390.12	-1.127	-1.023	-1.462	11.0	7.0	186.37	5.0	3.0	InChI=1S/C16H22O11/c17-3-6-1-2-16(24)7(13(22)23)5-25-14(9(6)16)27-15-12(21)11(20)10(19)8(4-18)26-15/h1,5,8-12,14-15,17-21,24H,2-4H2,(H,22,23)/t8-,9+,10+,11+,12-,14+,15-,16+/m1/s1	KKGHSVKNCUMEEN-SHXCZTQXSA-N	C1=C(CO)[C@H]2[C@@H](OC=C(C(=O)O)[C@]2(C1)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
NPC149401	Euphorprolitherin B	n.a.	CHEMBL1927845	12015978	770.31	-4.258	1.466	3.48	15.0	0.0	193.33	17.0	5.0	InChI=1S/C40H50O15/c1-11-29(46)51-32-30-33(50-22(3)42)39-20-48-38(10,31(39)27(36(7,8)53-23(4)43)17-18-28(39)49-21(2)41)35(52-34(47)26-15-13-12-14-16-26)40(30,55-25(6)45)19-37(32,9)54-24(5)44/h12-18,27-28,30-33,35H,11,19-20H2,1-10H3/t27-,28+,30+,31-,32+,33+,35+,37+,38+,39+,40+/m0/s1	OLFJQGDCCPBPGR-QEIRTWJOSA-N	CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@]34CO[C@](C)([C@@H]4[C@H](C=C[C@H]3OC(=O)C)C(C)(C)OC(=O)C)[C@H]([C@]2(C[C@@]1(C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C
NPC149408	KIFXGGYCNMHCSX-AEBAWRHJSA-N	n.a.	n.a.	6440990	148.13	-4.438	3.927	4.263	0.0	0.0	0.0	2.0	1.0	InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3+/t11-/m0/s1	KIFXGGYCNMHCSX-AEBAWRHJSA-N	CC/C=C/[C@H]1CC=CCC=C1
NPC149410	GZZJHPZDXZCDDA-MBJUQXSJSA-N	n.a.	n.a.	10440404	808.42	-4.645	3.559	3.996	15.0	6.0	216.2	9.0	8.0	InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1	GZZJHPZDXZCDDA-MBJUQXSJSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](C[C@]32O)OC=O)C1)O)O
NPC149412	HLFDEAPOXFIBPC-UHFFFAOYSA-N	n.a.	n.a.	170114	182.09	-2.572	2.569	2.405	3.0	0.0	27.69	3.0	1.0	InChI=1S/C10H14O3/c1-7-5-8(11-2)6-9(12-3)10(7)13-4/h5-6H,1-4H3	HLFDEAPOXFIBPC-UHFFFAOYSA-N	Cc1cc(cc(c1OC)OC)OC
NPC149417	RMRLASQFTPYVGV-KDMUWYAZSA-N	n.a.	n.a.	5315787	322.25	-3.017	3.008	3.261	3.0	3.0	60.69	2.0	3.0	InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h5,14-17,21-23H,6-12H2,1-4H3/t14?,15-,16+,17+,19-,20+/m0/s1	RMRLASQFTPYVGV-KDMUWYAZSA-N	CC1(C)CC[C@H]([C@]2(C)C3CC[C@@](C)(CC3=CC[C@@H]12)[C@@H](CO)O)O
NPC149419	KKYPICOTQOIXKR-JTQLQIEISA-N	n.a.	n.a.	n.a.	182.09	-1.918	1.223	1.037	3.0	3.0	60.69	2.0	1.0	InChI=1S/C10H14O3/c1-7-3-4-8(9(12)5-7)10(2,13)6-11/h3-5,11-13H,6H2,1-2H3/t10-/m0/s1	KKYPICOTQOIXKR-JTQLQIEISA-N	Cc1ccc(c(c1)O)[C@](C)(CO)O
NPC149423	CSPOLLZGSHHTPE-FHXYGPRBSA-N	n.a.	n.a.	10918656	447.21	-0.893	0.571	0.239	9.0	4.0	121.24	5.0	5.0	InChI=1S/C28H38O11/c1-12(2)27-10-18(36-14(4)29)13(3)21(27)22(38-16(6)31)24(39-17(7)32)26(8)20(37-15(5)30)9-19(33)28(34)11-35-25(27)23(26)28/h18-20,22-25,33-34H,1,9-11H2,2-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,27-,28-/m0/s1	CSPOLLZGSHHTPE-FHXYGPRBSA-N	C=C(C)[C@@]12C[C@@H](C(=C1[C@H]([C@@H]([C@]1(C)[C@H](C[C@@H]([C@]3(CO[C@H]2[C@@H]13)O)O)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C
NPC149433	QQPCNRKHGFIVLH-NOZJJQNGSA-N	n.a.	n.a.	169729	300.16	0.531	0.519	-0.797	4.0	3.0	60.69	2.0	3.0	InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m1/s1	QQPCNRKHGFIVLH-NOZJJQNGSA-N	Cc1cc2c(c(C)c1CCO)C(=O)[C@H](C)[C@H]2O
NPC149436	Styrene	styrene	CHEMBL285235	7501	104.06	-2.763	2.834	2.765	0.0	0.0	0.0	1.0	1.0	InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2	PPBRXRYQALVLMV-UHFFFAOYSA-N	C=Cc1ccccc1
NPC149440	SNHDYNFTVFWAHX-XCUUYWPVSA-N	n.a.	n.a.	131851468	354.1	-1.517	-0.424	-0.355	9.0	4.0	138.82	4.0	3.0	InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-34(48)24-11-13-53-15-24)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18-,27+,28+,29-,30+,31-,32+,33-,37-,38+,39-,40+,41-/m0/s1	SNHDYNFTVFWAHX-XCUUYWPVSA-N	C[C@H]1c2ccncc2C(=O)OC[C@@]2(C)[C@@H]3[C@H]([C@H]([C@]4(COC(=O)c5ccoc5)[C@H]([C@H]([C@@H]([C@@](C)([C@]4([C@@H]3OC(=O)C)O2)O)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
NPC149444	XVVZJDDPRFFKTQ-UPWHZOCASA-N	n.a.	n.a.	5487064	495.26	-4.406	3.121	3.267	7.0	1.0	85.3	5.0	8.0	InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1	XVVZJDDPRFFKTQ-UPWHZOCASA-N	CCN1C[C@]2(C)CC[C@@H](C34C5C[C@@H]6CC[C@@](C5C(=O)O6)(C([C@H]([C@H]23)OC(=O)c2ccccc2)C14)O)OC
NPC149453	OWJYNFLAIMDDLT-SWEGHBRGSA-N	n.a.	n.a.	24884096	710.28	-3.583	0.256	0.572	16.0	6.0	245.04	9.0	6.0	InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15?,17-,18-,20-,21+,22-,23?,25-,26?,27-,28?,30+,32+,33?,34+/m1/s1	OWJYNFLAIMDDLT-SWEGHBRGSA-N	CC(C)/C(=C/C(=O)O[C@@H]1[C@@H]2C34CO[C@@]2(C(C(C4[C@@]2(C)CC(=O)C(=C(C)C2C[C@H]3OC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC)/C
NPC149455	7Beta,18-Dihydroxydehydroabietanol	(1R,4aS,9S,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol	CHEMBL598565	21632835	302.22	-4.091	3.686	4.011	2.0	2.0	40.46	2.0	3.0	InChI=1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18-,19-,20+/m0/s1	PORHOKHIMOFMMH-LWYYNNOASA-N	OC[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C
NPC14946	Ginsenoside Rb3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL507688	12912363	1078.59	-2.751	2.349	2.037	22.0	14.0	357.06	15.0	8.0	InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1	NODILNFGTFIURN-USYOXQFSSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC149464	HKKHUNILUIYTQR-QOOKETHRSA-N	n.a.	n.a.	11975519	306.26	-3.798	3.644	3.792	2.0	2.0	40.46	2.0	3.0	InChI=1S/C20H34O2/c1-13(2)14-6-8-16-15(18(14)22)7-9-17-19(3,12-21)10-5-11-20(16,17)4/h13-14,17-18,21-22H,5-12H2,1-4H3/t14-,17-,18-,19-,20+/m0/s1	HKKHUNILUIYTQR-QOOKETHRSA-N	CC(C)[C@@H]1CCC2=C(CC[C@H]3[C@@](C)(CCC[C@]23C)CO)[C@H]1O
NPC149471	Nitidine Chloride	2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride	CHEMBL8443	25659	348.12	-7.797	3.639	4.829	5.0	0.0	40.8	2.0	5.0	InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1	QLDAACVSUMUMOR-UHFFFAOYSA-M	COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1.[Cl-]
NPC149482	GKBQSASKFHKAHI-MROJAXEHSA-N	n.a.	n.a.	24893399	700.36	-4.191	1.603	1.848	13.0	4.0	173.32	14.0	7.0	InChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-26(40)14-19(2)31(41)42)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,40)(H,41,42)/t19?,21?,22?,24-,25?,27?,28?,29?,30?,33?,34-,35+,36?,37-/m0/s1	GKBQSASKFHKAHI-MROJAXEHSA-N	CCN1C[C@@]2(CCC(C34C5CC6[C@H](C[C@@](C5C6OC)([C@](C(C23)OC)(C14)O)O)OC)OC)COC(=O)c1ccccc1N=C(CC(C)C(=O)O)O
NPC149487	DYDUQRQYDQHKJU-WDZFZDKYSA-N	n.a.	n.a.	5322048	270.05	-3.219	1.989	2.717	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H10O5/c16-9-7-10-12(15(19)13(9)17)14(18)11(20-10)6-8-4-2-1-3-5-8/h1-7,16-17,19H/b11-6-	DYDUQRQYDQHKJU-WDZFZDKYSA-N	c1ccc(cc1)/C=C\1/C(=O)c2c(cc(c(c2O)O)O)O1
NPC14949	WONIGEXYPVIKFS-YIZRAAEISA-N	n.a.	n.a.	87839	152.12	-1.897	2.875	2.634	1.0	1.0	20.23	0.0	3.0	InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1	WONIGEXYPVIKFS-YIZRAAEISA-N	CC1=C[C@@H]([C@H]2C[C@@H]1C2(C)C)O
NPC149494	QKFAFSGJTMHRRY-UHFFFAOYSA-M	n.a.	n.a.	44135691	359.03	-0.277	-1.149	-1.332	10.0	5.0	166.11	7.0	1.0	InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1	QKFAFSGJTMHRRY-UHFFFAOYSA-M	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(CO)O1)O)O)O.[K+]
NPC149496	DIGFDNISRLXEDK-CWOVMEIFSA-N	n.a.	n.a.	n.a.	454.34	-6.769	5.298	7.635	3.0	0.0	35.53	4.0	5.0	InChI=1S/C30H46O3/c1-19-9-12-23-27(2,3)14-8-15-29(23,6)22(19)11-10-20-17-25(33-26(20)31)32-24-18-21-13-16-30(24,7)28(21,4)5/h10,21-25H,1,8-9,11-18H2,2-7H3/b20-10+/t21-,22-,23-,24+,25+,29+,30+/m0/s1	DIGFDNISRLXEDK-CWOVMEIFSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C/1\C[C@H](O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)OC1=O
NPC149498	QFCPRKADRIVFOU-DEHVKKEISA-N	n.a.	n.a.	11506357	1176.63	-3.472	2.646	2.646	24.0	13.0	372.36	16.0	10.0	InChI=1S/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-14-31-54(6)16-15-34(53(4,5)30(54)13-17-55(31,7)56(57,8)20-33(62)58(32,35)51(72)82-57)79-49-45(81-48-44(71)41(68)38(65)27(22-59)75-48)40(67)29(25-74-49)77-50-46(42(69)39(66)28(23-60)76-50)80-47-43(70)37(64)26(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3/t26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,37+,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,54+,55-,56+,57+,58-/m1/s1	QFCPRKADRIVFOU-DEHVKKEISA-N	CCCCCC(=O)O[C@H]1CC(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@@H](C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]([C@@]12[C@@H](O)O4)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC14950	(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[(R)-Isocyano(Phenyl)Methoxy]Oxane-3,4,5-Triol	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol	CHEMBL1871737	23641103	295.11	-0.881	-0.122	-0.418	7.0	4.0	103.74	4.0	2.0	InChI=1S/C14H17NO6/c1-15-13(8-5-3-2-4-6-8)21-14-12(19)11(18)10(17)9(7-16)20-14/h2-6,9-14,16-19H,7H2/t9-,10-,11+,12-,13-,14+/m1/s1	BCXGVHRDMLVEHQ-WNWFYDSVSA-N	[C-]#[N+][C@@H](c1ccccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC149500	JPJFKTMVQAMLMW-UUTGAXQJSA-N	n.a.	n.a.	21574579	542.4	-6.343	4.903	6.804	5.0	0.0	69.67	4.0	5.0	InChI=1S/C34H54O5/c1-20(35)38-23-19-32(8)24(30(5,6)28(23)39-21(2)36)14-16-34(10)26(32)12-11-25-31(7)18-17-29(3,4)27(37)22(31)13-15-33(25,34)9/h22-26,28H,11-19H2,1-10H3/t22-,23-,24+,25+,26+,28+,31-,32+,33+,34+/m1/s1	JPJFKTMVQAMLMW-UUTGAXQJSA-N	CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@]4(C)CCC(C)(C)C(=O)[C@H]4CC[C@]32C)C(C)(C)[C@H]1OC(=O)C
NPC149502	2''',5'''-Episilvestrol	methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate	CHEMBL1651031	11607102	654.23	-4.383	2.436	2.356	13.0	4.0	171.83	11.0	6.0	InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31-,32+,33-,34-/m0/s1	GVKXFVCXBFGBCD-CABMIHONSA-N	OC[C@@H]([C@H]1CO[C@@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O
NPC149505	Beta-Peltatin-A Methylether	(5aR,8aR,9R)-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one	CHEMBL483004	159962	428.15	-4.283	2.948	2.758	8.0	0.0	81.68	5.0	5.0	InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1	BFKORKXLSJUYSS-RQUSPXKASA-N	COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(c(c2C[C@H]2COC(=O)[C@H]12)OC)OCO3
NPC149514	YOVSPTNQHMDJAG-SOUVJXGZSA-N	n.a.	n.a.	12309817	204.19	-4.877	4.532	4.969	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14-,15+/m0/s1	YOVSPTNQHMDJAG-SOUVJXGZSA-N	C=C(C)[C@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1
NPC149520	RAQNTCRNSXYLAH-FQCRJTERSA-N	n.a.	n.a.	118987126	638.44	-3.86	3.967	3.905	9.0	7.0	160.07	7.0	5.0	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1	RAQNTCRNSXYLAH-FQCRJTERSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)C1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)C
NPC149526	Vismione D	6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one	CHEMBL487795	5281573	410.21	-4.283	3.879	5.828	5.0	3.0	86.99	6.0	3.0	InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+	KZPCPZBBGCTGCN-LZYBPNLTSA-N	CC(=CCC/C(=C/COc1cc2cc3CC(C)(CC(=O)c3c(c2c(c1)O)O)O)/C)C
NPC149527	BORBLDJNKYHVJP-UHFFFAOYSA-N	n.a.	n.a.	534263	166.1	-1.815	0.956	1.054	2.0	0.0	34.14	3.0	1.0	InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3	BORBLDJNKYHVJP-UHFFFAOYSA-N	CC1CCC(C(=C)C=O)C1C=O
NPC149537	WHHRTYNDXASKPJ-GLLXBTBPSA-N	n.a.	n.a.	n.a.	362.21	-4.688	2.772	3.381	5.0	1.0	68.29	1.0	4.0	InChI=1S/C21H30O5/c1-13-6-7-15-8-9-19-17(24-5)25-20(23,12-14(2)11-16(22)10-13)21(19,26-19)18(15,3)4/h11,15,17,23H,1,6-10,12H2,2-5H3/b14-11+/t15-,17-,19-,20-,21-/m0/s1	WHHRTYNDXASKPJ-GLLXBTBPSA-N	C=C1CC[C@H]2CC[C@]34[C@@H](OC)O[C@@](C/C(=C/C(=O)C1)/C)([C@@]3(C2(C)C)O4)O
NPC149540	CJWLGOWMMDDXLV-ZYUZMQFOSA-N	n.a.	n.a.	n.a.	166.1	-4.443	1.344	1.808	2.0	0.0	25.06	1.0	3.0	InChI=1S/C10H14O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h7-8H,1,4-5H2,2-3H3/t7-,8-,9-,10-/m1/s1	CJWLGOWMMDDXLV-ZYUZMQFOSA-N	C=C(C)[C@]12CC[C@]3(C)[C@@H]([C@H]1O2)O3
NPC149543	ZEGUWBQDYDXBNS-FVFJQADASA-N	n.a.	n.a.	9846221	442.38	-5.765	5.28	6.493	2.0	2.0	40.46	0.0	5.0	InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1	ZEGUWBQDYDXBNS-FVFJQADASA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](C1)O)O
NPC149545	4-Prop-2-Enoxychromen-2-One	4-prop-2-enoxychromen-2-one	CHEMBL1957180	5133468	202.06	-2.967	2.731	2.462	3.0	0.0	39.44	3.0	2.0	InChI=1S/C12H10O3/c1-2-7-14-11-8-12(13)15-10-6-4-3-5-9(10)11/h2-6,8H,1,7H2	LWRKLYVFSHDLMU-UHFFFAOYSA-N	C=CCOc1cc(=O)oc2ccccc12
NPC149550	(+)-Boscialin	(E)-4-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one	CHEMBL476005	10846879	226.16	-3.139	0.853	1.387	3.0	2.0	57.53	2.0	1.0	InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13-/m0/s1	CWLKAPCFJXJCEO-JFALBFGYSA-N	C[C@H]1C[C@H](CC(C)(C)[C@@]1(/C=C/C(=O)C)O)O
NPC149561	RYBHZNMPMHOBAR-MFRWKCHVSA-N	n.a.	n.a.	14314508	344.13	-3.646	1.816	2.362	6.0	0.0	78.9	3.0	3.0	InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14+,16+,19-/m1/s1	RYBHZNMPMHOBAR-MFRWKCHVSA-N	C=C(C)C(=O)O[C@H]1C[C@]2(C)C(=O)C=C(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O2
NPC149564	SLPPUMWTJMNBCW-JPLHBASJSA-N	n.a.	n.a.	11968918	638.44	-4.38	3.507	2.694	9.0	7.0	160.07	7.0	5.0	InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10-/t20?,21?,22?,23-,24?,25?,26?,27-,28+,29-,30?,31-,34?,35?,36?/m1/s1	SLPPUMWTJMNBCW-JPLHBASJSA-N	C/C(=C/CCC(C)(C)O)/C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3C(CC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC149571	Raloxifene	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone	CHEMBL81	5035	473.17	-4.733	4.103	5.386	5.0	2.0	70.0	7.0	5.0	InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2	GZUITABIAKMVPG-UHFFFAOYSA-N	C1CCN(CC1)CCOc1ccc(cc1)C(=O)c1c2ccc(cc2sc1c1ccc(cc1)O)O
NPC14958	Tetramethylscutellarein	5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one	CHEMBL75349	96118	342.11	-4.739	2.924	3.425	6.0	0.0	67.13	5.0	3.0	InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3	URSUMOWUGDXZHU-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2OC)OC)OC)o1
NPC149586	QVGBOMRZGFYUNM-CNTRQJEFSA-N	n.a.	n.a.	n.a.	318.26	-5.916	5.208	5.862	2.0	0.0	26.3	6.0	2.0	InChI=1S/C21H34O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h9,11,15,17-18H,2,7-8,10,12-14H2,1,3-6H3/t15-,17+,18+,21-/m1/s1	QVGBOMRZGFYUNM-CNTRQJEFSA-N	C[C@H](CC[C@H]1C(=C)C=C[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OC
NPC149591	WXCQAWGXWVRCGP-UHFFFAOYSA-O	n.a.	n.a.	486	570.28	-3.689	2.498	6.33	9.0	6.0	164.75	12.0	2.0	InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1	WXCQAWGXWVRCGP-UHFFFAOYSA-O	C[N+](C)(C)CCO[S-](=O)(=O)=O.[H+]
NPC149601	HJSZCMVJNUBOQM-ORRJIHMZSA-N	n.a.	n.a.	n.a.	428.29	-3.685	4.233	5.729	4.0	3.0	69.92	0.0	5.0	InChI=1S/C27H40O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,28-30H,7-12,14H2,1-6H3/t16-,19+,20+,21-,25-,26+,27-/m0/s1	HJSZCMVJNUBOQM-ORRJIHMZSA-N	Cc1cc(c(c2C[C@@]3([C@@H](C)CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@H]5CC[C@@]34C)O)Oc12)O)O
NPC149602	XQZVZULJKVALRI-LBPRGKRZSA-N	n.a.	CHEMBL3337756	n.a.	205.06	-1.168	0.278	1.271	2.0	0.0	35.42	7.0	0.0	InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1	XQZVZULJKVALRI-LBPRGKRZSA-N	C[S@](=O)CCCCCCN=C=S
NPC149617	OBAIWYAZXCJAFD-QJDXYLBRSA-N	n.a.	n.a.	n.a.	580.14	-3.626	-0.223	-0.224	15.0	9.0	249.2	6.0	5.0	InChI=1S/C26H28O15/c27-7-18-21(34)22(35)24(41-25-23(36)20(33)14(32)8-37-25)26(40-18)39-15-4-9(28)1-2-11(15)16-6-13(31)19-12(30)3-10(29)5-17(19)38-16/h1-6,14,18,20-30,32-36H,7-8H2/t14-,18-,20-,21+,22+,23+,24+,25+,26+/m0/s1	OBAIWYAZXCJAFD-QJDXYLBRSA-N	c1cc(c(cc1O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)c1cc(=O)c2c(cc(cc2o1)O)O
NPC149618	Atranorin	(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate	CHEMBL173395	68066	374.1	-3.914	2.767	4.785	8.0	3.0	130.36	6.0	2.0	InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3	YLOYKYXNDHOHHT-UHFFFAOYSA-N	COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O
NPC149621	2-Butan-2-Yl-3-Methoxypyrazine	2-butan-2-yl-3-methoxypyrazine	CHEMBL94514	520098	166.11	-1.707	2.303	2.253	3.0	0.0	35.01	3.0	1.0	InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3	QMQDJVIJVPEQHE-UHFFFAOYSA-N	CCC(C)c1c(nccn1)OC
NPC149629	ILAYPXILRXPIAE-DUUAAAOISA-N	n.a.	n.a.	11487292	432.18	-4.023	1.455	1.816	8.0	1.0	120.11	4.0	4.0	InChI=1S/C23H28O8/c1-11(24)30-19-17-14(10-15-13(18(17)27)7-9-29-15)22(5)16(26)6-8-21(3,4)23(22,28)20(19)31-12(2)25/h7,9,14,17,19-20,28H,6,8,10H2,1-5H3/t14-,17+,19+,20-,22-,23+/m0/s1	ILAYPXILRXPIAE-DUUAAAOISA-N	CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c(cco3)C2=O)[C@@]2(C)C(=O)CCC(C)(C)[C@@]2([C@H]1OC(=O)C)O
NPC149633	Miyabenol A	5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol	CHEMBL499861	16129868	906.27	-3.848	4.936	8.596	12.0	9.0	209.76	8.0	11.0	InChI=1S/C56H42O12/c57-34-11-2-28(3-12-34)1-4-32-19-40(63)25-45-48(32)52(55(66-45)30-7-15-36(59)16-8-30)44-24-42(65)27-47-51(44)53(56(68-47)31-9-17-37(60)18-10-31)43-23-41(64)26-46-50(43)49(33-20-38(61)22-39(62)21-33)54(67-46)29-5-13-35(58)14-6-29/h1-27,49,52-65H/b4-1+/t49-,52-,53+,54+,55+,56-/m1/s1	UCGUBQISONYIPQ-JEORVNINSA-N	C(=C\c1cc(cc2c1[C@@H](c1cc(cc3c1[C@H](c1cc(cc4c1[C@@H](c1cc(cc(c1)O)O)[C@H](c1ccc(cc1)O)O4)O)[C@@H](c1ccc(cc1)O)O3)O)[C@H](c1ccc(cc1)O)O2)O)/c1ccc(cc1)O
NPC149634	HITNONHMKMEYEQ-OYAYOLNLSA-N	n.a.	n.a.	n.a.	538.24	-3.313	1.495	0.861	11.0	7.0	178.53	13.0	3.0	InChI=1S/C27H38O11/c1-35-21-11-15(5-9-19(21)30)3-7-17(29)13-18(8-4-16-6-10-20(31)22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h5-6,9-12,17-18,23-34H,3-4,7-8,13-14H2,1-2H3/t17-,18-,23+,24-,25+,26+,27-/m1/s1	HITNONHMKMEYEQ-OYAYOLNLSA-N	COc1cc(CC[C@H](C[C@@H](CCc2ccc(c(c2)OC)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](CO)O2)O)O)O)O)ccc1O
NPC149644	JVFHYOZKPLJEPY-YPQGEAMNSA-N	n.a.	n.a.	n.a.	428.13	-2.824	-0.556	-0.729	11.0	6.0	191.05	0.0	5.0	InChI=1S/C19H24O11/c1-5-3-7(20)11(22)16(2)6(5)4-8-17-10(16)9(21)12(23)19(28,30-15(17)26)18(17,27)13(24)14(25)29-8/h3,6,8-13,15,21-24,26-28H,4H2,1-2H3/t6-,8+,9+,10+,11+,12-,13-,15-,16-,17+,18-,19+/m0/s1	JVFHYOZKPLJEPY-YPQGEAMNSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@@]34[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O1)O)O)(O)O[C@@H]3O)O)O)O
NPC149649	OVMFOVNOXASTPA-LEJJCLPPSA-N	n.a.	n.a.	n.a.	564.15	-1.777	-0.474	0.06	14.0	10.0	250.97	4.0	5.0	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17-,18+,21+,22+,23-,25+,26+/m1/s1	OVMFOVNOXASTPA-LEJJCLPPSA-N	c1cc(ccc1c1cc(=O)c2c(c(c(c(c2o1)[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)O)O
NPC149679	ZUXBRKGTIOZZIR-UZGDPCLZSA-N	n.a.	n.a.	n.a.	224.18	-2.359	2.446	2.884	2.0	2.0	40.46	1.0	3.0	InChI=1S/C14H24O2/c1-12(2)10-4-3-5-13(10)6-7-14(16,9-15)11(12)8-13/h10-11,15-16H,3-9H2,1-2H3/t10-,11+,13-,14+/m0/s1	ZUXBRKGTIOZZIR-UZGDPCLZSA-N	CC1(C)[C@@H]2CCC[C@]32CC[C@@](CO)([C@@H]1C3)O
NPC149680	KDNYVXLYMQKQHH-LMMWYNSXSA-N	n.a.	CHEMBL3402736	n.a.	288.25	-4.432	3.964	4.015	1.0	1.0	20.23	4.0	2.0	InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/b15-8+/t17-,18-,19-,20+/m0/s1	KDNYVXLYMQKQHH-LMMWYNSXSA-N	C=C/C(=C/C[C@H]1C(=C)CC[C@H]2[C@@](C)(CCC[C@]12C)CO)/C
NPC149683	KBKUJJFDSHBPPA-UASGKCRESA-N	n.a.	n.a.	n.a.	458.23	-3.854	1.926	2.211	7.0	2.0	109.5	3.0	6.0	InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21-,22+,23+,24+,25-,26+/m0/s1	KBKUJJFDSHBPPA-UASGKCRESA-N	CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@]4(C[C@H](CC[C@]34C)O)O)[C@]32[C@@H]1O3
NPC149684	LRRBQWHWKJDDAW-OXMALERUSA-N	n.a.	n.a.	13517132	1134.55	-2.625	0.484	-0.339	25.0	15.0	411.43	14.0	9.0	InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1	LRRBQWHWKJDDAW-OXMALERUSA-N	C/C=C(\C(C)C)/[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H]([C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O
NPC149686	JVGWUGTWQIAGHJ-OICWQPLASA-N	n.a.	n.a.	n.a.	904.52	-5.458	3.65	5.189	15.0	3.0	179.29	9.0	7.0	InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25-,26-,29-,30-,31-,33+,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45-,46+,48-,49+/m0/s1	JVGWUGTWQIAGHJ-OICWQPLASA-N	CC[C@H](C)[C@H]1[C@@H](C)[C@@H](C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@@H](C(=C[C@@H](C(=O)O3)[C@]45O)C)OC)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)OC)O2)O1)O
NPC149691	Catalpalactone	3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one	CHEMBL471809	3014018	258.09	-3.325	2.186	2.61	4.0	0.0	52.6	1.0	3.0	InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3	GFYSRANGENPXDF-UHFFFAOYSA-N	O=C1OC(C)(C)CC=C1C1OC(=O)c2c1cccc2
NPC14970	WROHFEWGWYQNPP-UWFONYLGSA-N	n.a.	n.a.	10843471	920.5	-3.058	2.086	0.505	19.0	12.0	307.37	12.0	8.0	InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45?/m0/s1	WROHFEWGWYQNPP-UWFONYLGSA-N	C[C@@H](CCC1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H]([C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC149700	WYVJMGLRFFOZES-ZSEKCTLFSA-N	n.a.	n.a.	n.a.	370.14	-4.691	2.665	2.999	6.0	0.0	71.06	7.0	3.0	InChI=1S/C21H22O6/c1-5-6-15-11-21(25-4,19(24-3)10-16(15)22)13(2)20(23)14-7-8-17-18(9-14)27-12-26-17/h5,7-11,13H,1,6,12H2,2-4H3/t13-,21-/m0/s1	WYVJMGLRFFOZES-ZSEKCTLFSA-N	C=CCC1=C[C@]([C@@H](C)C(=O)c2ccc3c(c2)OCO3)(C(=CC1=O)OC)OC
NPC149702	XOGZLEYOOYFYAS-SFHVURJKSA-N	n.a.	n.a.	n.a.	340.17	-3.972	2.949	3.761	4.0	2.0	66.76	2.0	3.0	InChI=1S/C21H24O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,18,23-24H,1-5H3/t18-/m0/s1	XOGZLEYOOYFYAS-SFHVURJKSA-N	CC(C)c1cc2c(cc3C=C[C@@H](C(C)(C)c3cc2=O)O)c(c1OC)O
NPC149708	Bruceolline M	3-hydroxy-3-methyl-1-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]butan-2-one	CHEMBL1922994	56833861	379.16	-1.293	0.128	0.139	8.0	5.0	132.38	5.0	3.0	InChI=1S/C19H25NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13,15-18,21,23-26H,7,9H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1	GYKOURUXQLVTDZ-SOVHRIKKSA-N	CC(C)(C(=O)Cc1cn(c2ccccc12)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC149709	KWSDAMSVPQVEBE-CXJJRCCZSA-N	n.a.	n.a.	n.a.	414.39	-7.122	6.783	8.018	1.0	1.0	20.23	6.0	3.0	InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,15,20-24,26-28,30H,7,10-14,16-19H2,1-6H3/b9-8+/t21-,22+,23-,24-,26-,27-,28+,29+/m1/s1	KWSDAMSVPQVEBE-CXJJRCCZSA-N	CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]2CC=C3C[C@@H](CC[C@]3(C)[C@H]2CC[C@@H]1C)O)C(C)C
NPC149715	WUDGRNTXCODRSB-OAHLLOKOSA-N	n.a.	n.a.	n.a.	236.18	-2.47	2.351	2.383	2.0	1.0	37.3	4.0	1.0	InChI=1S/C15H24O2/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,17H,1,7-10H2,2-5H3/t15-/m1/s1	WUDGRNTXCODRSB-OAHLLOKOSA-N	C=C[C@](C)(CCC1=C(C)CCC(=O)C1(C)C)O
NPC149716	YJNBGESTCBYXQO-UHFFFAOYSA-N	n.a.	n.a.	40691	114.1	-2.146	2.611	2.37	1.0	0.0	12.53	3.0	1.0	InChI=1S/C7H14O/c1-3-4-6(2)7-5-8-7/h6-7H,3-5H2,1-2H3	YJNBGESTCBYXQO-UHFFFAOYSA-N	CCCC(C)C1CO1
NPC149720	TXXYFFLNPXAMTR-NSIKDUERSA-N	n.a.	n.a.	n.a.	356.05	-3.953	0.771	1.586	8.0	4.0	141.36	2.0	3.0	InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)6-14-16(23)15(17(24)18(25)26-14)9-2-4-11(20)13(22)7-9/h1-7,19-22,24H/b14-6-	TXXYFFLNPXAMTR-NSIKDUERSA-N	c1cc(c(cc1/C=C\1/C(=O)C(=C(C(=O)O1)O)c1ccc(c(c1)O)O)O)O
NPC149735	Schisantherin F	n.a.	CHEMBL465865	44567510	486.23	-4.687	3.831	3.944	8.0	2.0	103.68	7.0	3.0	InChI=1S/C27H34O8/c1-9-13(2)27(30)35-26-20-16(11-19(31-5)24(26)33-7)10-14(3)15(4)22(29)17-12-18(28)23(32-6)25(34-8)21(17)20/h9,11-12,14-15,22,28-29H,10H2,1-8H3/b13-9-/t14-,15-,22+/m1/s1	KFTCQKGLZKQBNY-SEIIMYQLSA-N	C/C=C(/C)\C(=O)Oc1c2-c3c(cc(c(c3OC)OC)O)[C@H]([C@H](C)[C@H](C)Cc2cc(c1OC)OC)O
NPC14974	FZJHCRDUXLHHKI-DGMRPHBWSA-N	n.a.	n.a.	101005581	640.13	-3.86	-0.17	-0.442	18.0	11.0	306.73	7.0	5.0	InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)26(43-13)41-8-4-11(31)14-12(5-8)42-22(7-1-2-9(29)10(30)3-7)23(16(14)33)44-27-21(38)18(35)19(36)24(45-27)25(39)40/h1-5,13,15,17-21,24,26-32,34-38H,6H2,(H,39,40)/t13-,15-,17+,18+,19+,20-,21-,24+,26-,27-/m1/s1	FZJHCRDUXLHHKI-DGMRPHBWSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O
NPC149746	LMEHVEUFNRJAAV-UHFFFAOYSA-N	n.a.	n.a.	163776	424.14	-3.659	0.912	1.276	10.0	3.0	148.82	1.0	6.0	InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3	LMEHVEUFNRJAAV-UHFFFAOYSA-N	CC1C(=O)OC2CC34C5C(C(C(C)(C)C)C63C(C(=O)OC6OC4(C(=O)O5)C12O)O)O
NPC149761	Excisanin C	n.a.	CHEMBL253559	15011613	334.21	-3.54	1.427	1.199	4.0	3.0	77.76	1.0	4.0	InChI=1S/C20H30O4/c1-11-12-5-6-13-19(3)8-4-7-18(2,10-21)14(19)9-15(22)20(13,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13-,14+,15+,17+,18+,19-,20-/m0/s1	NAXAHKFDLHFVHY-YNDYFHGHSA-N	C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O
NPC149773	Aristophenone A	n.a.	CHEMBL516196	n.a.	534.3	-4.155	4.692	7.024	6.0	2.0	108.74	8.0	3.0	InChI=1S/C33H42O6/c1-19(2)9-11-23-18-32(15-13-20(3)4)28(37)26(27(36)22-10-12-24(34)25(35)17-22)29(38)33(30(32)39,31(23,7)8)16-14-21(5)6/h9-10,12-14,17,23,34-35,37H,11,15-16,18H2,1-8H3/t23-,32+,33-/m1/s1	ZWAKZDYMQXZEGP-UMJMCJBLSA-N	CC(=CC[C@]12C[C@@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)C
NPC149779	YLWJMUPPJKELEC-SEABYAGLSA-N	n.a.	n.a.	102012882	378.28	-4.028	3.263	3.654	4.0	1.0	63.6	18.0	0.0	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+/t23-/m0/s1	YLWJMUPPJKELEC-SEABYAGLSA-N	CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)C[C@@H](COC(=O)C)O
NPC149783	ZMZOWXXWRCOMBJ-LHLIQPBNSA-N	n.a.	n.a.	n.a.	198.09	-3.397	1.301	1.933	4.0	0.0	52.6	0.0	2.0	InChI=1S/C10H14O4/c1-9(2)4-7(11)14-10(3)6(9)5-13-8(10)12/h6H,4-5H2,1-3H3/t6-,10-/m1/s1	ZMZOWXXWRCOMBJ-LHLIQPBNSA-N	CC1(C)CC(=O)O[C@]2(C)[C@@H]1COC2=O
NPC149785	NZWISQWABLGNAE-UHFFFAOYSA-N	n.a.	n.a.	101460861	332.17	-3.411	1.668	1.718	6.0	4.0	102.42	11.0	2.0	InChI=1S/C18H24N2O4/c21-14-7-8-16-15(11-14)13(12-20-16)9-10-19-17(22)5-3-1-2-4-6-18(23)24/h7-8,11-12,20-21H,1-6,9-10H2,(H,19,22)(H,23,24)	NZWISQWABLGNAE-UHFFFAOYSA-N	C(CCCC(=O)O)CCC(=NCCc1c[nH]c2ccc(cc12)O)O
NPC149791	WQQJTVODGXZMHF-PBXMLLMZSA-N	n.a.	n.a.	9986257	614.18	-2.043	-0.227	-0.241	16.0	9.0	254.52	11.0	4.0	InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22+,23-,26-,27-/m1/s1	WQQJTVODGXZMHF-PBXMLLMZSA-N	COc1c(ccc(c1C(=O)OCc1ccccc1O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC149803	MIYGQTFETYBMKF-WVXUANQFSA-O	n.a.	n.a.	100917934	549.12	-3.716	0.314	0.883	14.0	8.0	234.97	9.0	4.0	InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1	MIYGQTFETYBMKF-WVXUANQFSA-O	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CCC(=O)O)O1)O)O)O)O)O
NPC149821	(6Z,9Z,12Z,15Z)-Octadecatetraenoic Acid	(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid	CHEMBL484430	5312508	276.21	-2.955	2.393	1.633	2.0	1.0	37.3	12.0	0.0	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-	JIWBIWFOSCKQMA-LTKCOYKYSA-N	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
NPC149834	PXEBOIUZEXXBGH-HRJXPNSYSA-N	n.a.	n.a.	15571724	374.14	-4.332	2.77	2.398	7.0	1.0	83.45	6.0	3.0	InChI=1S/C15H22O5/c1-8-3-4-14(6-16)9(5-8)20-12-10(17)11(18)13(14,2)15(12)7-19-15/h5,9-12,16-18H,3-4,6-7H2,1-2H3/t9-,10-,11-,12-,13-,14-,15+/m1/s1	PXEBOIUZEXXBGH-HRJXPNSYSA-N	CC1=C[C@@H]2[C@@](CC1)(CO)[C@@]1(C)[C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O
NPC149836	HDSAIJZBOBVWLA-FHWLQOOXSA-N	n.a.	n.a.	101672291	334.08	-3.666	3.173	3.156	5.0	2.0	71.45	0.0	6.0	InChI=1S/C20H14O5/c21-12-7-3-6-11-16(12)17(22)18-19(23-18)20(11)24-13-8-1-4-10-5-2-9-14(25-20)15(10)13/h1-9,17-19,21-22H/t17-,18-,19-/m0/s1	HDSAIJZBOBVWLA-FHWLQOOXSA-N	c1cc2cccc3c2c(c1)OC1(c2cccc(c2[C@@H]([C@H]2[C@@H]1O2)O)O)O3
NPC149839	OYNVCZYCJBELMQ-YFKPBYRVSA-N	n.a.	n.a.	131020789	194.06	-2.571	1.486	2.657	4.0	2.0	66.76	0.0	2.0	InChI=1S/C10H10O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m0/s1	OYNVCZYCJBELMQ-YFKPBYRVSA-N	C[C@H]1Cc2c(ccc(c2C(=O)O1)O)O
NPC149858	NJUXRKMKOFXMRX-SSDVNMTOSA-N	n.a.	n.a.	102594524	766.49	-3.627	3.905	3.421	12.0	8.0	198.76	9.0	6.0	InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+	NJUXRKMKOFXMRX-SSDVNMTOSA-N	CC(=CC/C=C(\C)/C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)OC1C(C(C(C(CO)O1)O)O)OC1C(C(C(C(CO)O1)O)O)O)O)C
NPC149867	SRBBDMVRDLLMJD-FGWCDJEDSA-N	n.a.	n.a.	5318080	564.58	-7.795	6.017	13.603	2.0	1.0	37.3	34.0	0.0	InChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8-,15-9-/t16-,18?,19+,20+,24+,25+/m0/s1	SRBBDMVRDLLMJD-FGWCDJEDSA-N	C/C=C(/C)\C(=O)OC1CC[C@H](C)[C@@]2(C)C[C@@]3(C(=C)COC3=O)[C@@H]([C@@H]12)OC(=O)/C(=C\C)/C
NPC149886	PEYLCIOJTXPIEV-FXRFXEHHSA-N	n.a.	n.a.	n.a.	322.25	-4.093	3.442	4.497	3.0	2.0	57.53	6.0	2.0	InChI=1S/C20H34O3/c1-14(12-18(22)23)9-11-20(4)15(2)7-8-16-17(20)6-5-10-19(16,3)13-21/h8,14-15,17,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,17-,19+,20-/m1/s1	PEYLCIOJTXPIEV-FXRFXEHHSA-N	C[C@H](CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCC[C@@]2(C)CO)CC(=O)O
NPC149889	1,3,6-Trihydroxy-2-Methoxyanthraquinone	1,3,6-trihydroxy-2-methoxyanthracene-9,10-dione	CHEMBL251908	11659239	286.05	-4.029	2.37	2.795	6.0	3.0	104.06	1.0	3.0	InChI=1S/C15H10O6/c1-21-15-10(17)5-9-11(14(15)20)13(19)7-3-2-6(16)4-8(7)12(9)18/h2-5,16-17,20H,1H3	XUHCTZUMZGBPRV-UHFFFAOYSA-N	COc1c(cc2c(C(=O)c3ccc(cc3C2=O)O)c1O)O
NPC149890	ZVWXZFYWLABNOW-RZAIGMNLSA-N	n.a.	n.a.	71312555	290.26	-5.141	4.352	5.146	1.0	1.0	20.23	1.0	1.0	InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12-,19-11+/t20-/m1/s1	ZVWXZFYWLABNOW-RZAIGMNLSA-N	CC(C)[C@]1(C/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC1)O
NPC149896	Fibraurin	n.a.	CHEMBL485387	21626387	372.12	-4.264	2.027	2.414	7.0	1.0	98.5	1.0	7.0	InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12-,13+,14+,15+,18-,19-,20+/m1/s1	XUFRUKAPNGPYSR-TZGNGTQESA-N	C[C@@]12C[C@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@H]2[C@H]3[C@@H]([C@@]1(C(=O)O2)O)O3
NPC149901	SFRHFCUYHHOSRS-DFBHZGMLSA-N	n.a.	n.a.	n.a.	1076.54	-3.1	0.008	0.407	23.0	13.0	363.13	13.0	9.0	InChI=1S/C52H84O23/c1-8-25(55)27-15-21(2)52(75-27)31(57)16-50(6)24-9-10-30-48(4,23(24)11-14-51(50,52)7)13-12-32(49(30,5)20-54)72-45-41(66)38(63)36(61)29(71-45)19-68-46-42(34(59)26(56)18-67-46)74-47-43(39(64)35(60)28(17-53)70-47)73-44-40(65)37(62)33(58)22(3)69-44/h21-22,26-47,53-54,56-66H,8-20H2,1-7H3/t21-,22+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52-/m1/s1	SFRHFCUYHHOSRS-DFBHZGMLSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2([C@H](C[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O)O1
NPC149919	CKIYSMRPIBQTHQ-HZPDHXFCSA-N	n.a.	n.a.	26183499	281.11	-2.852	2.065	1.184	4.0	2.0	50.72	0.0	5.0	InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16-/m1/s1	CKIYSMRPIBQTHQ-HZPDHXFCSA-N	c1ccc2c(-c3c4c(CCN[C@H]4[C@@H]2O)cc2c3OCO2)c1
NPC149925	ARCFFCLBNNIVPM-MKBBDKNLSA-N	n.a.	n.a.	n.a.	556.16	-3.412	1.56	1.279	11.0	5.0	162.41	3.0	4.0	InChI=1S/C25H28N6O5S2/c1-12-24-30-18(11-38-24)22(35)28-16(9-15-7-5-4-6-8-15)20(33)31-19(14(3)32)23(36)27-13(2)25-29-17(10-37-25)21(34)26-12/h4-8,10-14,16,19,32H,9H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)(H,31,33)/t12-,13-,14-,16+,19+/m1/s1	ARCFFCLBNNIVPM-MKBBDKNLSA-N	C[C@@H]1c2nc(cs2)C(=N[C@@H](Cc2ccccc2)C(=N[C@@H]([C@@H](C)O)C(=N[C@H](C)c2nc(cs2)C(=N1)O)O)O)O
NPC149932	KFARNLMRENFOHE-QMMMGPOBSA-N	n.a.	n.a.	13218084	130.14	-1.853	2.725	2.694	1.0	1.0	20.23	5.0	0.0	InChI=1S/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1	KFARNLMRENFOHE-QMMMGPOBSA-N	CC[C@H](C)CCCCO
NPC149933	YQFLJUFXAGSUHT-MREYFUIYSA-N	n.a.	n.a.	101603248	414.36	-4.113	2.985	4.18	3.0	2.0	35.5	4.0	5.0	InChI=1S/C27H46N2O/c1-18(29(6)7)19-10-12-25(4)21-9-8-20-23(2,17-30)22(28-5)11-13-26(20)16-27(21,26)15-14-24(19,25)3/h8-9,18-22,28,30H,10-17H2,1-7H3/t18-,19+,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1	YQFLJUFXAGSUHT-MREYFUIYSA-N	C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@H](CC[C@]54C[C@@]35CC[C@]12C)NC)N(C)C
NPC149936	KDRYLUSBBOOWIC-UHFFFAOYSA-N	n.a.	n.a.	189454	307.17	-3.47	3.117	3.19	4.0	2.0	48.13	6.0	3.0	InChI=1S/C19H21N3O/c1-20-17-9-5-4-8-16(17)19(23)22(2)12-11-14-13-21-18-10-6-3-7-15(14)18/h3-10,13,20-21H,11-12H2,1-2H3	KDRYLUSBBOOWIC-UHFFFAOYSA-N	CNc1ccccc1C(=O)N(C)CCc1c[nH]c2ccccc12
NPC149940	QXZHEHCNJCJSDX-JBZDTAIVSA-N	n.a.	n.a.	102005791	346.21	-4.294	3.089	4.605	4.0	2.0	66.76	2.0	3.0	InChI=1S/C21H30O4/c1-11(2)14-16(23)17(24)15-12(18(14)25-6)10-13(22)19-20(3,4)8-7-9-21(15,19)5/h10-11,13,19,22,24H,7-9H2,1-6H3/t13-,19-,21+/m0/s1	QXZHEHCNJCJSDX-JBZDTAIVSA-N	CC(C)C1=C(C2=C[C@@H]([C@H]3C(C)(C)CCC[C@]3(C)C2=C(C1=O)O)O)OC
NPC149941	YMHFBUOKLSWOQF-NSHGMRRFSA-N	n.a.	n.a.	189685	168.12	-1.327	1.045	1.179	2.0	0.0	34.14	2.0	1.0	InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18+,20-/m0/s1	YMHFBUOKLSWOQF-NSHGMRRFSA-N	CN1CCc2cc3c(cc2[C@H]1[C@H]1c2ccc4c(c2[C@@H](O)O1)OCO4)OCO3
NPC149949	OKFIHTSZDXUGQB-JMUNMBIQSA-N	n.a.	n.a.	n.a.	311.14	-1.679	4.791	-0.347	7.0	4.0	123.93	7.0	1.0	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h5,10-11,13,16H,1,3-4,6-7H2,2H3,(H,17,18)(H,19,20)(H,21,22)/b9-5+/t10-,11-,13-/m0/s1	OKFIHTSZDXUGQB-JMUNMBIQSA-N	C=C(CC/C=C(\C)/C(=O)O)[C@@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
NPC149962	UYXWCWJRGWWTGU-BZILMZMLSA-N	n.a.	CHEMBL1288990	10373581	918.4	-3.823	0.79	0.459	20.0	7.0	266.07	6.0	7.0	InChI=1S/C46H58N6O14/c1-23-40(57)48-24(2)43(60)50(4)31(18-26-8-13-29(63-7)14-9-26)42(59)49-25(3)44(61)52(6)33-19-27-10-15-30(16-11-27)64-35-21-28(20-32(41(58)47-23)51(5)45(33)62)12-17-34(35)65-46-39(56)38(55)37(54)36(22-53)66-46/h8-17,21,23-25,31-33,36-39,46,53-56H,18-20,22H2,1-7H3,(H,47,58)(H,48,57)(H,49,59)/t23-,24+,25+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1	UYXWCWJRGWWTGU-BZILMZMLSA-N	C[C@@H]1C(=N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(cc2)OC)C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(ccc3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C[C@@H](C(=N1)O)N(C)C2=O)O)O
NPC149975	BCOXBEHFBZOJJZ-ONEGZZNKSA-N	n.a.	n.a.	5352601	204.12	-4.619	3.948	3.856	2.0	0.0	26.3	6.0	1.0	InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+	BCOXBEHFBZOJJZ-ONEGZZNKSA-N	CC/C=C/CCOC(=O)c1ccccc1
NPC15	GEBWXMCCQWXQLP-UHFFFAOYSA-N	n.a.	n.a.	57409879	226.08	-1.524	0.831	0.643	5.0	2.0	75.99	5.0	1.0	InChI=1S/C11H14O5/c1-15-10-6-7(8(13)3-4-12)5-9(14)11(10)16-2/h5-6,12,14H,3-4H2,1-2H3	GEBWXMCCQWXQLP-UHFFFAOYSA-N	COc1cc(cc(c1OC)O)C(=O)CCO
NPC15000	BCONSRYNVDIUFV-JXNRKHPBSA-N	n.a.	n.a.	101630502	440.4	-6.821	6.108	8.567	1.0	1.0	20.23	5.0	4.0	InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,21-23,25-27,32H,1,10-14,16-19H2,2-9H3/t21-,22+,23+,25+,26-,27-,29+,30+,31-/m0/s1	BCONSRYNVDIUFV-JXNRKHPBSA-N	C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)O
NPC150000	OZJBEUHJCWOKKL-SELSYRRVSA-N	n.a.	n.a.	n.a.	648.51	-7.195	6.608	9.945	4.0	0.0	52.6	14.0	4.0	InChI=1S/C43H68O4/c1-30(15-17-35-32(3)16-18-36-40(6,7)23-12-24-43(35,36)10)21-27-46-38(44)29-39(45)47-28-22-31(2)19-25-41(8)34(5)20-26-42(9)33(4)13-11-14-37(41)42/h13,16,21-22,34-37H,11-12,14-15,17-20,23-29H2,1-10H3/b30-21+,31-22+/t34-,35-,36+,37+,41+,42+,43-/m1/s1	OZJBEUHJCWOKKL-SELSYRRVSA-N	C/C(=C\COC(=O)CC(=O)OC/C=C(\C)/CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@@H]12)C)/CC[C@@H]1C(=CC[C@H]2C(C)(C)CCC[C@]12C)C
NPC150006	FUZMQNZACIFDBL-ZSXSBBPPSA-N	n.a.	n.a.	362567	652.31	-5.216	4.021	6.014	9.0	0.0	71.09	5.0	8.0	InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29?,30-/m0/s1	FUZMQNZACIFDBL-ZSXSBBPPSA-N	CN1CCc2cc(c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CCN1C)c(c(c(c2O3)OC)OC)OC)OC
NPC150011	Sophorapterocarpan A	(6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	CHEMBL1088321	14017299	324.14	-3.85	3.858	5.079	4.0	2.0	58.92	2.0	4.0	InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-16-10-23-18-8-13(21)5-6-14(18)20(16)24-19(15)9-17(12)22/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1	AZLNYSCXKUKIRV-JXFKEZNVSA-N	CC(=CCc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2)O)C
NPC15002	LTHDJUORLSBEHK-ZMEPOQGGSA-N	n.a.	n.a.	102073915	478.22	-4.023	1.197	1.954	9.0	1.0	125.43	5.0	4.0	InChI=1S/C25H34O9/c1-11-8-15(31-7)21(30)23(4)14(11)9-17-24(5)16(10-18(28)33-17)25(6,34-13(3)27)22(32-12(2)26)19(29)20(23)24/h8,11,14,16-17,19-20,22,29H,9-10H2,1-7H3/t11-,14+,16-,17-,19+,20-,22-,23+,24-,25+/m1/s1	LTHDJUORLSBEHK-ZMEPOQGGSA-N	C[C@@H]1C=C(C(=O)[C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)[C@@H](CC(=O)O1)[C@@](C)([C@@H]([C@H]([C@H]23)O)OC(=O)C)OC(=O)C)OC
NPC150020	KQRSGRCNDVKDRJ-JOKXDOCYSA-N	n.a.	n.a.	11225588	490.14	-8.342	3.702	5.793	6.0	2.0	90.44	3.0	8.0	InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,35-36H/b29-27-,30-28+	KQRSGRCNDVKDRJ-JOKXDOCYSA-N	c1ccc2=N/C(=C\3/C(=O)c4ccccc4N3)/C(=c2c1)C1=c2ccccc2=N/C/1=C/1\C(=O)c2ccccc2N1
NPC150021	JXXVHTJIXXYVGO-UHFFFAOYSA-N	n.a.	n.a.	540542	674.17	-5.422	0.676	1.479	15.0	5.0	238.82	8.0	7.0	InChI=1S/C17H26O3/c1-10(2)13-6-7-17(5)9-15(20-12(4)18)16(19)11(3)14(17)8-13/h13,15-16,19H,1,6-9H2,2-5H3	JXXVHTJIXXYVGO-UHFFFAOYSA-N	C=C(C)C1CCC2(C)CC(C(C(=C2C1)C)O)OC(=O)C
NPC150026	(+)-Conocarpan	4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol	CHEMBL2147421	10999992	266.13	-4.201	3.793	4.336	2.0	1.0	29.46	2.0	3.0	InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m1/s1	GXJSAHXNLJFDPO-CGBXWHSCSA-N	C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(cc1)O)O2
NPC150031	NUKZAGXMHTUAFE-UHFFFAOYSA-N	n.a.	n.a.	7824	130.1	-2.035	2.13	2.371	2.0	0.0	26.3	5.0	0.0	InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3	NUKZAGXMHTUAFE-UHFFFAOYSA-N	CCCCCC(=O)OC
NPC150036	BTCAEOLDEYPGGE-ZBGCTSDRSA-N	n.a.	n.a.	n.a.	398.35	-6.939	5.787	7.238	1.0	1.0	20.23	5.0	4.0	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22-,24+,25+,26-,27-,28+/m1/s1	BTCAEOLDEYPGGE-ZBGCTSDRSA-N	CC(C)C(=C)CC[C@@H](C)[C@@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@]12C)O
NPC150039	BBZBREYBGRYINI-OAHLLOKOSA-N	n.a.	n.a.	10910593	202.17	-5.534	4.257	5.276	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H22/c1-12-7-5-8-13(11-12)15(4)10-6-9-14(15,2)3/h5,7-8,11H,6,9-10H2,1-4H3/t15-/m1/s1	BBZBREYBGRYINI-OAHLLOKOSA-N	Cc1cccc(c1)[C@@]1(C)CCCC1(C)C
NPC150043	XWZBLZPLPZOXQV-QGZVFWFLSA-N	n.a.	n.a.	n.a.	297.1	-3.738	1.575	1.497	5.0	3.0	82.81	3.0	3.0	InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m1/s1	XWZBLZPLPZOXQV-QGZVFWFLSA-N	COc1cc2ccnc(c2cc1O)[C@@H](c1ccc(cc1)O)O
NPC150048	Cinchonine	(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol	CHEMBL588619	90454	294.17	-2.2	2.916	2.85	3.0	1.0	36.36	3.0	5.0	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1	KMPWYEUPVWOPIM-QAMTZSDWSA-N	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O
NPC150050	AWBXMNYCXOZEMM-UHFFFAOYSA-N	n.a.	n.a.	5319414	184.09	-4.368	3.735	3.723	1.0	0.0	9.23	2.0	1.0	InChI=1S/C13H12O/c1-3-4-5-6-9-12-10-7-8-11-13(12)14-2/h7-8,10-11H,9H2,1-2H3	AWBXMNYCXOZEMM-UHFFFAOYSA-N	CC#CC#CCc1ccccc1OC
NPC150057	QCTMYNGDIBTNSK-QOYYGLBOSA-N	n.a.	CHEMBL1967295	255983	883.49	-2.139	2.318	1.445	17.0	10.0	258.71	8.0	9.0	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20-,21?,23-,24+,25-,26-,27-,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45+/m0/s1	QCTMYNGDIBTNSK-QOYYGLBOSA-N	OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CN3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O
NPC150067	QKTNQAUUIROCPR-QSHQHUFDSA-N	n.a.	n.a.	5315399	800.49	-4.238	2.529	2.409	14.0	10.0	239.22	10.0	6.0	InChI=1S/C42H72O14/c1-20(2)10-9-13-41(7,52)21-11-14-40(6)29(21)22(45)16-26-39(40,5)15-12-25-38(3,4)28(17-27(46)42(25,26)8)55-37-35(33(50)31(48)24(19-44)54-37)56-36-34(51)32(49)30(47)23(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21?,22?,23-,24-,25?,26?,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1	QKTNQAUUIROCPR-QSHQHUFDSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C2(C)CCC2C(C)(C)C(CC(C12C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC150105	YUKVPJYMFYPFEB-YKYSJNPSSA-N	n.a.	n.a.	57342269	618.43	-4.651	5.049	7.634	5.0	2.0	91.67	12.0	4.0	InChI=1S/C40H58O5/c1-25(2)11-10-12-29-16-19-38(8,36(44)45)33(24-29)34(41)23-28(6)39(9)21-15-27(5)40(39)22-17-31-32(40)14-13-30(26(3)4)37(31,7)20-18-35(42)43/h11,14,16,28,30-31,33H,3,5,10,12-13,15,17-24H2,1-2,4,6-9H3,(H,42,43)(H,44,45)/t28-,30+,31-,33-,37+,38+,39+,40+/m1/s1	YUKVPJYMFYPFEB-YKYSJNPSSA-N	CC(=CCCC1=CC[C@@](C)([C@H](C1)C(=O)C[C@@H](C)[C@]1(C)CCC(=C)[C@@]21CC[C@@H]1C2=CC[C@@H](C(=C)C)[C@]1(C)CCC(=O)O)C(=O)O)C
NPC150122	KPSMZNLLIYQFGY-ZRXDJBMGSA-N	n.a.	n.a.	n.a.	394.24	-3.917	3.184	3.428	6.0	1.0	85.36	6.0	2.0	InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-14(5)10-9-11-22(7)20(28-22)19(26-15(6)23)16(12(2)3)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10+/t16-,17-,18+,19-,20+,22+/m0/s1	KPSMZNLLIYQFGY-ZRXDJBMGSA-N	C/C=C(\C)/C(=O)O[C@@H]1/C(=C/CC[C@]2(C)[C@@H]([C@H]([C@@H](C(C)C)[C@@H]1O)OC(=O)C)O2)/C
NPC150131	VLRBQHKOZYBRDR-MEKIYTOJSA-N	n.a.	CHEMBL518298	11851283	408.16	-5.405	3.598	4.209	6.0	1.0	74.22	3.0	5.0	InChI=1S/C24H24O6/c1-12(2)18-10-15-17(29-18)7-6-14-22(15)30-21-8-5-13-9-19(27-3)20(28-4)11-16(13)24(21,26)23(14)25/h6-7,9,11,18,21,26H,1,5,8,10H2,2-4H3/t18-,21-,24-/m1/s1	VLRBQHKOZYBRDR-MEKIYTOJSA-N	C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2CCc4cc(c(cc4[C@@]2(C3=O)O)OC)OC)O1
NPC150147	CJHYKSSBQRABTM-XJWBRSAFSA-N	n.a.	n.a.	52951052	650.4	-3.884	2.832	3.0	10.0	7.0	177.14	5.0	6.0	InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1	CJHYKSSBQRABTM-XJWBRSAFSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC150148	MSCYPDAELCIJKB-GFCCVEGCSA-N	n.a.	n.a.	n.a.	279.09	-4.75	2.6	2.971	4.0	1.0	47.56	0.0	5.0	InChI=1S/C17H13NO3/c19-14-7-10-6-13-17(21-8-20-13)16-11-4-2-1-3-9(11)5-12(18-14)15(10)16/h1-4,6,12H,5,7-8H2,(H,18,19)/t12-/m1/s1	MSCYPDAELCIJKB-GFCCVEGCSA-N	c1ccc2-c3c4c(cc5c3OCO5)CC(=N[C@@H]4Cc2c1)O
NPC150164	Kaempferol 3-O-Beta-D-Apiofuranosyl-7-O-Alpha-L-Rhamnopyranoside	3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	CHEMBL1929194	25067849	564.15	-4.628	0.186	1.152	14.0	8.0	228.97	6.0	5.0	InChI=1S/C26H28O14/c1-10-17(30)19(32)20(33)24(37-10)38-13-6-14(29)16-15(7-13)39-21(11-2-4-12(28)5-3-11)22(18(16)31)40-25-23(34)26(35,8-27)9-36-25/h2-7,10,17,19-20,23-25,27-30,32-35H,8-9H2,1H3/t10-,17-,19+,20+,23+,24-,25+,26-/m0/s1	SVQKJHRWPYLYKM-IFHXNFKFSA-N	OC[C@]1(O)CO[C@@H]([C@H]1O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(cc1)O
NPC150176	BSFKELIWSIJBDC-ALZFYXPNSA-N	n.a.	n.a.	n.a.	408.29	-5.135	4.259	4.641	5.0	1.0	72.83	9.0	2.0	InChI=1S/C24H40O5/c1-17(11-15-29-21(26)16-20(25)28-6)8-9-19-23(4)13-7-12-22(2,3)18(23)10-14-24(19,5)27/h11,18-19,27H,7-10,12-16H2,1-6H3/b17-11+/t18-,19+,23-,24+/m0/s1	BSFKELIWSIJBDC-ALZFYXPNSA-N	C/C(=C\COC(=O)CC(=O)OC)/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
NPC150188	ZPEFYJBGAZLAKK-IBKSRVHKSA-N	n.a.	n.a.	20056012	538.17	-1.616	0.053	0.905	13.0	7.0	212.67	11.0	3.0	InChI=1S/C25H30O13/c1-2-13-14(7-8-35-19(29)6-4-12-3-5-16(27)17(28)9-12)15(23(33)34)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h2-6,9,11,13-14,18,20-22,24-28,30-32H,1,7-8,10H2,(H,33,34)/p-1/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1	ZPEFYJBGAZLAKK-IBKSRVHKSA-N	C=C[C@@H]1[C@H](CCOC(=O)/C=C/c2ccc(c(c2)O)[O-])C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC150191	PIPVGWJYWLNXKC-SBDDDAINSA-N	n.a.	n.a.	n.a.	248.14	-3.174	2.989	2.936	3.0	1.0	50.44	6.0	1.0	InChI=1S/C15H20O3/c1-10(2)13(6-5-12(4)16)7-8-14-11(3)9-18-15(14)17/h7-8,13H,1,5-6,9H2,2-4H3/b8-7+/t13-/m1/s1	PIPVGWJYWLNXKC-SBDDDAINSA-N	C=C(C)[C@H](CCC(=O)C)/C=C/C1=C(C)COC1=O
NPC150195	IEIIDTPGDULIBF-SFOWLQBLSA-N	n.a.	n.a.	n.a.	546.3	-3.783	3.138	3.11	11.0	4.0	153.37	18.0	2.0	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/t23-,24-,25-,30-/m1/s1	IEIIDTPGDULIBF-SFOWLQBLSA-N	C1CCN(C1)C(=O)[C@@H]1C=C[C@H](c2ccc3c(c2)OCO3)[C@H]([C@@H]1C=Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1
NPC150196	1-Ethyl-3-Methylbenzene	1-ethyl-3-methylbenzene	CHEMBL31274	12100	120.09	-3.592	3.49	3.613	0.0	0.0	0.0	1.0	1.0	InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3	ZLCSFXXPPANWQY-UHFFFAOYSA-N	CCc1cccc(C)c1
NPC1502	Propionaldehyde	propanal	CHEMBL275626	527	58.04	0.861	0.535	0.272	1.0	0.0	17.07	1.0	0.0	InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3	NBBJYMSMWIIQGU-UHFFFAOYSA-N	CCC=O
NPC150203	AEHPFSANMZYPCC-UHFFFAOYSA-N	n.a.	n.a.	11428499	364.17	-4.704	3.973	4.86	4.0	2.0	58.92	7.0	3.0	InChI=1S/C23H24O4/c1-26-20-5-3-4-16(12-20)6-9-18-14-21(27-2)15-23(25)22(18)13-17-7-10-19(24)11-8-17/h3-5,7-8,10-12,14-15,24-25H,6,9,13H2,1-2H3	AEHPFSANMZYPCC-UHFFFAOYSA-N	COc1cccc(CCc2cc(cc(c2Cc2ccc(cc2)O)O)OC)c1
NPC150208	KHMYONNPZWOTKW-VMPITWQZSA-N	n.a.	n.a.	5370618	1276.59	-2.221	-0.655	-1.95	31.0	20.0	506.13	19.0	10.0	InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+	KHMYONNPZWOTKW-VMPITWQZSA-N	CCC/C=C/c1ccccc1
NPC150210	LHDWRKCOQQHAMP-ZETCQYMHSA-N	n.a.	n.a.	11019159	160.11	-1.132	1.108	1.382	3.0	1.0	46.53	6.0	0.0	InChI=1S/C8H16O3/c1-3-4-5-11-8(10)6-7(2)9/h7,9H,3-6H2,1-2H3/t7-/m0/s1	LHDWRKCOQQHAMP-ZETCQYMHSA-N	CCCCOC(=O)C[C@H](C)O
NPC150212	NOYVOSGVFSEKPR-UHFFFAOYSA-N	n.a.	n.a.	20995	154.08	-4.403	3.995	4.263	0.0	0.0	0.0	4.0	1.0	InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3	NOYVOSGVFSEKPR-UHFFFAOYSA-N	CCCCCc1cccs1
NPC150214	Avicennol Methyl Ether	5-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]-2,2-dimethylpyrano[2,3-h]chromen-8-one	CHEMBL256113	15118771	356.16	-4.381	3.933	4.374	5.0	0.0	57.9	4.0	3.0	InChI=1S/C21H24O5/c1-20(2,24-6)11-9-14-17(23-5)15-10-12-21(3,4)26-19(15)13-7-8-16(22)25-18(13)14/h7-12H,1-6H3/b11-9+	DOXLEULKLKKQAR-PKNBQFBNSA-N	COC(/C=C/c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2)(C)C)(C)C
NPC150219	PUPZLCDOIYMWBV-SCSAIBSYSA-N	n.a.	n.a.	637497	90.07	0.955	-1.325	-0.584	2.0	2.0	40.46	2.0	0.0	InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1	PUPZLCDOIYMWBV-SCSAIBSYSA-N	C[C@H](CCO)O
NPC150225	OWWYREKLGMILGW-JNAWDUEQSA-N	n.a.	n.a.	54607995	491.29	-3.958	2.504	2.003	8.0	0.0	75.69	6.0	7.0	InChI=1S/C27H41NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h15-23H,7-13H2,1-6H3/t15-,16+,17-,18?,19+,20?,21+,22-,23+,24-,25+,26?,27-/m0/s1	OWWYREKLGMILGW-JNAWDUEQSA-N	CCN1C[C@]2(C)CCC(C34[C@@H]5C[C@H]6[C@H](C[C@@]7([C@H]5C6OC)[C@]([C@H]([C@H]23)OC(=O)C)([C@H]14)OCO7)OC)OC
NPC150228	CMYYMVGNLZUIOQ-PKLRSUGZSA-N	n.a.	CHEMBL455361	11026341	428.22	-5.304	3.637	4.238	6.0	0.0	77.66	3.0	7.0	InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15+,16+,17-,18+,19-,21+,22+,23-,24-,25-/m1/s1	CMYYMVGNLZUIOQ-PKLRSUGZSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C[C@@H]3[C@]12O3)[C@]12C=CC(=O)O[C@H]1O2)OC=O
NPC150229	TXXSOUFHWOHCLV-SDELVPRSSA-N	n.a.	n.a.	n.a.	248.14	-3.473	2.426	2.452	3.0	1.0	46.53	0.0	2.0	InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h4,7,12-14,16H,3,5-6,8H2,1-2H3/b9-4+,10-7+/t12-,13+,14-/m0/s1	TXXSOUFHWOHCLV-SDELVPRSSA-N	C/C/1=C\C[C@@H]2C(=C)C(=O)O[C@H]2C/C(=C/[C@H](C1)O)/C
NPC150239	7-Methoxyheptaphylline	2-hydroxy-7-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde	CHEMBL464275	189688	309.14	-3.952	3.559	5.324	4.0	2.0	62.32	4.0	3.0	InChI=1S/C19H19NO3/c1-11(2)4-6-15-18-16(8-12(10-21)19(15)22)14-7-5-13(23-3)9-17(14)20-18/h4-5,7-10,20,22H,6H2,1-3H3	RJWKVZMWLOWCMX-UHFFFAOYSA-N	O=Cc1cc2c(c(c1O)CC=C(C)C)[nH]c1c2ccc(c1)OC
NPC15025	NKJJMKATLZNGPP-QXQHQTOYSA-N	n.a.	n.a.	n.a.	892.3	-4.792	1.004	1.99	21.0	8.0	309.26	15.0	6.0	InChI=1S/C42H52O21/c1-16(2)7-12-22-25(59-41-31(51)30(50)28(48)26(14-43)60-41)13-23(46)27-29(49)38(35(61-36(22)27)20-8-10-21(54-6)11-9-20)63-42-33(53)39(34(17(3)56-42)57-18(4)44)62-40-32(52)37(58-19(5)45)24(47)15-55-40/h7-11,13,17,24,26,28,30-34,37,39-43,46-48,50-53H,12,14-15H2,1-6H3/t17-,24+,26+,28-,30-,31-,32-,33-,34+,37-,39+,40+,41-,42+/m1/s1	NKJJMKATLZNGPP-QXQHQTOYSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](C)O1)OC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H](CO1)O)OC(=O)C)O)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O)C
NPC150254	Pseudoephedrine Hydrochloride	hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;chloride	CHEMBL1200724	25137849;11041807;9581	165.12	-0.671	1.394	1.337	2.0	2.0	32.26	3.0	1.0	InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1	BALXUFOVQVENIU-KXNXZCPBSA-N	CN[C@H]([C@H](c1ccccc1)O)C.Cl
NPC150261	LZZSHNAMCXXGGT-UHFFFAOYSA-N	n.a.	n.a.	n.a.	366.04	-2.142	1.13	2.187	8.0	2.0	123.27	3.0	3.0	InChI=1S/C16H14O8S/c1-7-4-10(17)15-11(18)5-9-8(2)12(22-3)6-13(24-25(19,20)21)14(9)16(15)23-7/h4-6,18H,1-3H3,(H,19,20,21)/p-1	LZZSHNAMCXXGGT-UHFFFAOYSA-N	Cc1cc(=O)c2c(cc3c(C)c(cc(c3c2o1)OS(=O)(=O)O)OC)[O-]
NPC150271	Hexane	hexane	CHEMBL15939	8058	86.11	-3.673	3.513	3.792	0.0	0.0	0.0	3.0	0.0	InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3	VLKZOEOYAKHREP-UHFFFAOYSA-N	CCCCCC
NPC150291	LUFNWRXNCOUSCX-QZLGOQTBSA-N	n.a.	n.a.	n.a.	446.38	-5.449	6.033	7.033	3.0	2.0	49.69	7.0	4.0	InChI=1S/C29H50O3/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(32-31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h13,17,19-26,30-31H,7-12,14-16,18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-/m1/s1	LUFNWRXNCOUSCX-QZLGOQTBSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)OO)C(C)C
NPC150292	HOXGZVUCAYFWGR-CGXWXWIYSA-N	n.a.	n.a.	11829383	108.09	-2.666	2.413	2.787	0.0	0.0	0.0	3.0	0.0	InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3,5-8H,1,4H2,2H3/b7-5-,8-6+	HOXGZVUCAYFWGR-CGXWXWIYSA-N	C=C/C=C\C=C\CC
NPC150305	MUMASVOACPGOAP-FAHWLZQFSA-N	n.a.	n.a.	102408532	788.29	-4.695	2.357	2.665	17.0	6.0	230.75	17.0	5.0	InChI=1S/C39H48O17/c1-47-24-10-19(11-25(48-2)32(24)41)7-8-31(40)53-18-30-35(44)36(45)37(46)39(56-30)55-17-23-22(9-20-12-26(49-3)33(42)27(13-20)50-4)16-54-38(23)21-14-28(51-5)34(43)29(15-21)52-6/h7-8,10-15,22-23,30,35-39,41-46H,9,16-18H2,1-6H3/b8-7+/t22-,23-,30+,35+,36-,37+,38+,39+/m0/s1	MUMASVOACPGOAP-FAHWLZQFSA-N	COc1cc(/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OC[C@H]3[C@@H](Cc4cc(c(c(c4)OC)O)OC)CO[C@@H]3c3cc(c(c(c3)OC)O)OC)O2)O)O)O)cc(c1O)OC
NPC150307	JVNBUTMHGUDQKH-WZSFEZERSA-N	n.a.	n.a.	5316627	588.26	-4.589	1.379	1.773	11.0	4.0	169.05	8.0	5.0	InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26-,29+,30-,31-/m0/s1	JVNBUTMHGUDQKH-WZSFEZERSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)(C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)OC(=O)C)O)O)OC(=O)c1ccccc1
NPC150308	Phaitanthrin C	7-hydroxyindolo[2,1-b]quinazoline-6,12-dione	CHEMBL452806	24970644	264.05	-4.811	2.113	2.529	5.0	1.0	72.19	0.0	4.0	InChI=1S/C15H8N2O3/c18-11-7-3-6-10-12(11)13(19)14-16-9-5-2-1-4-8(9)15(20)17(10)14/h1-7,18H	WOQXYBJCORZEEE-UHFFFAOYSA-N	c1ccc2c(c1)c(=O)n1-c3cccc(c3C(=O)c1n2)O
NPC150310	BRRFDRKIGYRDOD-DWHGMHAJSA-N	n.a.	n.a.	10628012	648.4	-4.543	5.265	6.549	7.0	3.0	113.29	7.0	6.0	InChI=1S/C40H56O7/c1-24-14-19-39(35(44)45)20-21-40(23-47-33(43)13-9-26-8-11-28(41)29(22-26)46-7)27(34(39)25(24)2)10-12-31-37(5)17-16-32(42)36(3,4)30(37)15-18-38(31,40)6/h8-11,13,22,24-25,30-32,34,41-42H,12,14-21,23H2,1-7H3,(H,44,45)/b13-9-/t24-,25+,30+,31-,32+,34+,37+,38-,39+,40+/m1/s1	BRRFDRKIGYRDOD-DWHGMHAJSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(COC(=O)/C=C\c4ccc(c(c4)OC)O)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@H]1C)C(=O)O
NPC150323	Aminobenzoic Acid	4-azaniumylbenzoate	CHEMBL542	7057990;978	137.05	-1.821	0.177	1.006	3.0	3.0	63.32	1.0	1.0	InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)	ALYNCZNDIQEVRV-UHFFFAOYSA-N	c1cc(ccc1C(=O)O)N
NPC150324	GMBQZIIUCVWOCD-ZHOICQJYSA-N	n.a.	n.a.	54740428	658.37	-4.918	3.68	4.438	10.0	3.0	136.44	4.0	9.0	InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17?,18+,19+,20-,21+,22+,23+,24?,25+,26+,27-/m1/s1	GMBQZIIUCVWOCD-ZHOICQJYSA-N	C[C@@H]1CC[C@@]2(C(C)C3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)OC1
NPC150327	RGPBUVUVZKQNHD-MDZDMXLPSA-N	n.a.	n.a.	5284448	604.42	-5.013	3.734	4.523	10.0	3.0	133.14	31.0	1.0	InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+	RGPBUVUVZKQNHD-MDZDMXLPSA-N	CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(C1C(CC(OCCO)O1)OCCO)OCCO
NPC150329	WRHGORWNJGOVQY-KKUMJFAQSA-N	n.a.	n.a.	6432404	204.19	-5.176	4.69	5.517	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1	WRHGORWNJGOVQY-KKUMJFAQSA-N	CC(C)[C@@H]1CCC(=C)[C@@H]2CCC(=C[C@@H]12)C
NPC150340	HVTFEHJSUSPQBK-BLPYFLSOSA-N	n.a.	n.a.	5488849	510.19	-4.8	1.548	2.29	9.0	1.0	125.43	0.0	8.0	InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28?/m0/s1	HVTFEHJSUSPQBK-BLPYFLSOSA-N	C[C@@]12C[C@@H]3[C@@]4(C)C56[C@H]2C(=O)[C@]([C@@H]2CC=C7CC=CC(=O)[C@]7(C)[C@H]2CC[C@@]5(C(=O)O4)O)(OC[C@H]1C(=O)O3)O6
NPC150361	BXZMJUJBUSHRMV-UHFFFAOYSA-N	n.a.	n.a.	524200	136.13	-3.305	2.928	3.201	0.0	0.0	0.0	0.0	1.0	InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h7H,4-6H2,1-3H3	BXZMJUJBUSHRMV-UHFFFAOYSA-N	CC(=C1CCCC(=C1)C)C
NPC150367	MXJILEZIRHOUHD-IQXVEUJQSA-N	n.a.	n.a.	11968543	770.48	-4.146	2.987	2.655	13.0	9.0	218.99	10.0	6.0	InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,54-36-34(50)32(48)31(47)25(53-36)19-52-35-33(49)30(46)24(44)18-51-35)22-10-14-39(6)29(22)23(43)17-27-38(39,5)15-11-26-37(3,4)28(45)12-16-41(26,27)20-42/h9,22-36,42-50H,8,10-20H2,1-7H3/t22?,23?,24-,25-,26?,27?,28?,29?,30+,31-,32+,33-,34-,35-,36+,38?,39?,40?,41?/m1/s1	MXJILEZIRHOUHD-IQXVEUJQSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C2(C)CCC2C(C)(C)C(CCC12CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC150368	WLWKLTIIRAWGET-IINFLULLSA-N	n.a.	n.a.	11966777	664.42	-4.241	3.393	3.711	10.0	5.0	155.14	6.0	7.0	InChI=1S/C37H60O10/c1-19(38)45-29-27(42)28(34(7)13-11-24(47-34)32(4,5)43)33(6)15-16-37-18-36(37)14-12-23(46-30-26(41)25(40)20(39)17-44-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-43H,9-18H2,1-8H3/t20-,21+,22+,23+,24?,25+,26-,27-,28+,29+,30+,33-,34+,35-,36-,37+/m1/s1	WLWKLTIIRAWGET-IINFLULLSA-N	CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2(C)CC[C@]34C[C@]54CC[C@@H](C(C)(C)[C@@H]5CC[C@H]3[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@]1(C)CCC(C(C)(C)O)O1)O
NPC150372	Deltonin	n.a.	CHEMBL2207416	441884	884.48	-3.559	2.342	2.319	17.0	9.0	255.91	8.0	9.0	InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	OLAMGHNQGZIWHZ-YIKYYZBWSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC150385	VALTWXVTFHGVHS-XRZLUYHLSA-N	n.a.	n.a.	n.a.	365.16	-1.862	-0.941	-2.229	9.0	6.0	154.28	12.0	2.0	InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17-,22+/m1/s1	VALTWXVTFHGVHS-XRZLUYHLSA-N	C=C(C)[C@@H](CC/C(=C/Cc1c(cc2c(C(=O)C[C@@H](c3ccc(c(c3)O)O)O2)c1O)O)/C)O
NPC15039	IZVZMPYXRCTCEG-UHFFFAOYSA-N	n.a.	n.a.	91700478	287.15	-2.139	1.137	1.926	4.0	1.0	49.77	4.0	3.0	InChI=1S/C17H21NO3/c1-11(12-6-4-3-5-7-12)17(20)21-14-8-13-9-16(19)15(10-14)18(13)2/h3-7,13-16,19H,1,8-10H2,2H3	IZVZMPYXRCTCEG-UHFFFAOYSA-N	C=C(c1ccccc1)C(=O)OC1CC2CC(C(C1)N2C)O
NPC150392	XEMVQWDHRXAQNR-NYZUASIVSA-N	n.a.	n.a.	11968811	886.46	-3.099	0.515	1.413	18.0	10.0	276.14	7.0	9.0	InChI=1S/C44H70O18/c1-19-8-13-43(56-17-19)21(3)44(54)28(62-43)15-42(53)25-7-6-22-14-23(9-11-40(22,4)24(25)10-12-41(42,44)5)58-39-36(61-38-34(52)32(50)29(47)20(2)57-38)35(31(49)27(16-45)59-39)60-37-33(51)30(48)26(46)18-55-37/h6,19-21,23-39,45-54H,7-18H2,1-5H3/t19-,20+,21-,23?,24?,25?,26-,27-,28?,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40?,41?,42-,43-,44-/m1/s1	XEMVQWDHRXAQNR-NYZUASIVSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@]3(C(C[C@]4(C5CC=C6CC(CCC6(C)C5CCC34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O2)O)OC1
NPC150398	HCXVJBMSMIARIN-KUPQIHGYSA-N	n.a.	n.a.	n.a.	412.37	-6.656	5.489	7.376	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24-,25-,26-,27+,28-,29-/m0/s1	HCXVJBMSMIARIN-KUPQIHGYSA-N	CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@@]12C)O)C(C)C
NPC150399	(E)-1-(2,4-Dihydroxy-6-Methoxy-3-Methylphenyl)-3-Phenylprop-2-En-1-One	(E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one	CHEMBL1271362	11778601	284.1	-4.083	2.912	3.381	4.0	2.0	66.76	4.0	2.0	InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+	JUZVHLGKYJTCKP-CMDGGOBGSA-N	COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)C
NPC150402	BPEIRDYFAYZUNF-NXVVXOECSA-N	n.a.	n.a.	126457709	346.29	-2.782	4.859	7.552	2.0	2.0	40.46	15.0	1.0	InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h15-16,18-20,24-25H,2-14,17H2,1H3/b16-15-	BPEIRDYFAYZUNF-NXVVXOECSA-N	CCCCCCCCCCCCCC/C=C\Cc1cc(cc(c1)O)O
NPC150403	JLPDBLFIVFSOCC-WBDODDFWSA-N	n.a.	n.a.	n.a.	576.33	-4.601	3.522	3.903	9.0	3.0	127.82	6.0	6.0	InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22+,23-,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1	JLPDBLFIVFSOCC-WBDODDFWSA-N	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](C[C@]32O)OC(=O)C)C1)OC)O
NPC150408	Glabrol	(2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL462721	11596309	392.2	-3.324	4.244	6.754	4.0	2.0	66.76	5.0	3.0	InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1	CUFAXDWQDQQKFF-DEOSSOPVSA-N	CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2ccc(c(CC=C(C)C)c2O1)O)C
NPC150413	PBLXVDNSLUFVHF-GCTKCPTCSA-N	n.a.	n.a.	10575379	372.16	-4.575	3.325	2.941	6.0	1.0	74.22	7.0	3.0	InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,24+,25+,26-,27-/m1/s1	PBLXVDNSLUFVHF-GCTKCPTCSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H]([C@H](C[C@]6(C)[C@H]5CC(=O)[C@]34C)O)O)O2)OC1
NPC150419	DTMAAKPCEFYPNL-PBDISUCTSA-N	n.a.	n.a.	101500246	349.23	-3.616	2.941	2.851	5.0	0.0	55.84	4.0	4.0	InChI=1S/C20H31NO4/c1-12-11-20-16-6-4-8-21(20)9-5-7-17(20)18(24-13(2)22)10-15(16)19(12)25-14(3)23/h12,15-19H,4-11H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m0/s1	DTMAAKPCEFYPNL-PBDISUCTSA-N	C[C@H]1C[C@@]23[C@@H]4CCCN3CCC[C@@H]2[C@@H](C[C@H]4[C@@H]1OC(=O)C)OC(=O)C
NPC150420	TVFYDIBVHPZYML-PIHBKODKSA-N	n.a.	n.a.	71448947	488.35	-3.983	4.278	4.118	5.0	3.0	86.99	2.0	6.0	InChI=1S/C30H48O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-23,31-32,34H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21+,22-,23-,27-,28-,29-,30+/m1/s1	TVFYDIBVHPZYML-PIHBKODKSA-N	C[C@@H]1C[C@H]([C@H](C(C)(C)O)O)O[C@@H]2[C@H]1[C@@]1(C)CC[C@]34C[C@]54CC[C@@H](C(C)(C)[C@@H]5CC[C@H]3[C@]1(C)C2=O)O
NPC150424	PWYIITFCWUJCMR-DDZXFPHNSA-N	n.a.	n.a.	n.a.	348.23	-3.744	3.498	4.733	4.0	1.0	63.6	7.0	2.0	InChI=1S/C21H32O4/c1-14(12-20(23)24)7-9-18-15(2)8-10-19-17(13-25-16(3)22)6-5-11-21(18,19)4/h12,17-19H,2,5-11,13H2,1,3-4H3,(H,23,24)/b14-12+/t17-,18+,19+,21-/m1/s1	PWYIITFCWUJCMR-DDZXFPHNSA-N	C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@H]2[C@H](CCC[C@]12C)COC(=O)C
NPC150426	BECKQSNYULYJHB-RBLWTFERSA-N	n.a.	n.a.	6325966	518.24	-2.802	-0.348	0.163	12.0	7.0	195.6	8.0	3.0	InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,25?,26-,27+,28+,29?,30?,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,48-,49+,50?,51+,52-/m0/s1	BECKQSNYULYJHB-RBLWTFERSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@@]4(CCC32C)C(=O)O)[C@@]1(C)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC150430	DPNNWDOFSGOYEK-QAGXDWCTSA-N	n.a.	n.a.	101704480	428.37	-5.563	5.36	6.172	2.0	2.0	40.46	5.0	4.0	InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26?,27+,28+,29-/m1/s1	DPNNWDOFSGOYEK-QAGXDWCTSA-N	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=CC3O)O)C(C)C
NPC150432	SYVIYLGTLKEZQK-UOAGQJRXSA-N	n.a.	n.a.	11968983	328.17	-3.694	-0.291	1.366	4.0	2.0	74.6	8.0	0.0	InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-10(25)5-12(14)31-19(20)7-1-8(23)3-9(24)2-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19?,20?,21+/m1/s1	SYVIYLGTLKEZQK-UOAGQJRXSA-N	c1c(cc(cc1O)O)C1C(C(=O)c2c(cc(cc2O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC150438	UVUGMMKTRWZGRA-VPOLOUISSA-N	n.a.	n.a.	44634411	376.06	-1.035	-0.071	-1.44	12.0	7.0	211.28	9.0	1.0	InChI=1S/C14H16O12/c1-25-14(24)10(20)8(18)9(19)11(12(21)22)26-13(23)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-20H,1H3,(H,21,22)/p-1/t8-,9+,10+,11-/m1/s1	UVUGMMKTRWZGRA-VPOLOUISSA-N	COC(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)O)OC(=O)c1cc(c(c(c1)O)O)[O-])O)O)O
NPC150445	WNUGGHMAJKRDQE-UHFFFAOYSA-N	n.a.	n.a.	537453	242.14	-1.656	1.888	2.042	3.0	0.0	25.24	0.0	4.0	InChI=1S/C10H18O3/c1-9(2)7(13-9)4-5-10(3,11)8-6-12-8/h7-8,11H,4-6H2,1-3H3	WNUGGHMAJKRDQE-UHFFFAOYSA-N	CC1(C)C(CCC(C)(C2CO2)O)O1
NPC150450	WXUAQHNMJWJLTG-UHFFFAOYSA-N	n.a.	n.a.	10349	132.04	0.126	2.383	0.038	4.0	2.0	74.6	3.0	0.0	InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)	WXUAQHNMJWJLTG-UHFFFAOYSA-N	CC(CC(=O)O)C(=O)O
NPC150459	IDPGQVFKQDLMJA-WDEREUQCSA-N	n.a.	n.a.	101782890	294.12	-2.164	-0.203	-2.629	7.0	5.0	129.72	9.0	1.0	InChI=1S/C14H18N2O5/c15-10(14(20)21)6-7-12(17)16-11(8-13(18)19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t10-,11+/m0/s1	IDPGQVFKQDLMJA-WDEREUQCSA-N	c1ccc(cc1)[C@@H](CC(=O)O)N=C(CC[C@@H](C(=O)O)N)[O-]
NPC150461	VGHBPRLIBBSXGG-LQQYDMKDSA-N	n.a.	n.a.	n.a.	320.24	-3.833	3.223	2.905	3.0	1.0	46.53	2.0	3.0	InChI=1S/C20H32O3/c1-6-20(13-21)12-8-15-18(4)10-9-16(22)17(2,3)14(18)7-11-19(15,5)23-20/h6,14-15,21H,1,7-13H2,2-5H3/t14-,15-,18-,19+,20+/m1/s1	VGHBPRLIBBSXGG-LQQYDMKDSA-N	C=C[C@]1(CC[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1)CO
NPC150465	UWSUGXFVYBVFDX-YHYXMXQVSA-N	n.a.	n.a.	5352146	234.2	-4.327	3.672	3.355	1.0	1.0	20.23	5.0	4.0	InChI=1S/C16H26O/c1-10(9-17)5-4-6-11(2)15-12-7-13-14(8-12)16(13,15)3/h5,11-15,17H,4,6-9H2,1-3H3/b10-5-	UWSUGXFVYBVFDX-YHYXMXQVSA-N	C/C(=C/CCC(C)C1C2CC3C(C2)C13C)/CO
NPC150469	VVIAGPKUTFNRDU-UHFFFAOYSA-N	n.a.	n.a.	143	473.17	-5.167	-0.745	-2.354	14.0	8.0	220.57	11.0	3.0	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)	VVIAGPKUTFNRDU-UHFFFAOYSA-N	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC1CNc2c(c(nc(=N)[nH]2)O)N1C=O
NPC150475	AKNILCMFRRDTEY-UTPSRAKLSA-N	n.a.	n.a.	101306913	512.15	-2.774	-0.052	-0.008	13.0	6.0	197.13	8.0	5.0	InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13-,14?,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1	AKNILCMFRRDTEY-UTPSRAKLSA-N	COc1cc(ccc1O)C(=O)O[C@H]1C2C=CO[C@H](C2[C@]2(CO)[C@H]1O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC150480	XCRHWCBOUDKLGM-IUMXJWHTSA-N	n.a.	n.a.	10789469	444.32	-5.092	4.542	4.96	4.0	2.0	58.92	4.0	5.0	InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1	XCRHWCBOUDKLGM-IUMXJWHTSA-N	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H]([C@@]45C[C@H](CC[C@]4(C)[C@]3(CC[C@]12C)OO5)O)O
NPC150484	VIMVAIVZDDHRDJ-ZTTOAXQJSA-N	n.a.	n.a.	9985876	590.24	-3.91	2.441	2.484	10.0	4.0	154.75	18.0	2.0	InChI=1S/C30H39ClN2O8/c1-18(30(39)41-4)17-32-29(38)23(16-20-13-14-25(40-3)22(31)15-20)33-26(35)12-8-11-24(34)19(2)27(36)28(37)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,34,36-37H,11,16-17H2,1-4H3,(H,32,38)(H,33,35)/b12-8+/t18-,19+,23+,24+,27-,28+/m1/s1	VIMVAIVZDDHRDJ-ZTTOAXQJSA-N	C[C@H](CN=C([C@H](Cc1ccc(c(c1)Cl)OC)N=C(/C=C/C[C@@H]([C@H](C)[C@H]([C@H](c1ccccc1)O)O)O)O)O)C(=O)OC
NPC150486	RYMWIDNPMDLHRP-UHFFFAOYSA-N	n.a.	n.a.	524251	196.15	-3.138	3.028	2.873	2.0	0.0	26.3	3.0	2.0	InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3	RYMWIDNPMDLHRP-UHFFFAOYSA-N	CC(C)C12CC2C(C)C(C1)OC(=O)C
NPC15049	LMWHBZYEUQWDBE-WDBBAESJSA-N	n.a.	n.a.	102316658	756.25	-3.555	-0.166	0.41	19.0	10.0	293.21	9.0	6.0	InChI=1S/C34H44O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-8,11-12,19,21,23-36,38-45H,9-10H2,1-3H3/t11-,12-,19-,21+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+/m0/s1	LMWHBZYEUQWDBE-WDBBAESJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc(c4C(=O)C[C@@H](c5ccc(c(c5)O)OC)Oc4c3)O)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC150502	Lincomolide B	(3E,4S,5S)-3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one	CHEMBL509648	11778320	278.19	-3.187	3.085	4.124	3.0	1.0	46.53	9.0	1.0	InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,13-14,16,18H,4-12H2,2H3/b15-13+/t14-,16+/m0/s1	ZOHSBTYPSYCTIC-WPDDIUJQSA-N	C#CCCCCCCCCC/C=C\1/C(=O)O[C@H]([C@H]1O)C
NPC150506	Norethynodrel	(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one	CHEMBL1387	6231	298.19	-4.397	3.16	3.482	2.0	1.0	37.3	0.0	4.0	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1	ICTXHFFSOAJUMG-SLHNCBLASA-N	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2
NPC150512	CZUWIMDOXXXJRE-SHPISUKRSA-N	n.a.	n.a.	n.a.	348.27	-4.874	4.559	5.28	3.0	1.0	46.53	6.0	2.0	InChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h8,11,18-20,24H,7,9-10,12-14H2,1-6H3/b15-11+/t18-,19+,20+,22-/m0/s1	CZUWIMDOXXXJRE-SHPISUKRSA-N	C/C(=C\COC(=O)C)/CC[C@@H]1C(=CC[C@@H]2C(C)(C)C[C@@H](C[C@@]12C)O)C
NPC150515	LWSOHBJCUUXYPK-BQEVQKMQSA-N	n.a.	n.a.	n.a.	356.15	-1.155	0.825	-0.59	8.0	6.0	139.84	3.0	3.0	InChI=1S/C15H22O5/c1-8-4-5-12(20-18)9(2)7-11(16)14-10(3)15(17)19-13(14)6-8/h6,10-14,16,18H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12+,13+,14+/m0/s1	LWSOHBJCUUXYPK-BQEVQKMQSA-N	C/C/1=C\[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](CC(=C)[C@@H](CC1)OO)O
NPC150517	CCWRAFQAZPWQJU-PORHJESSSA-N	n.a.	n.a.	10548340	388.3	-5.14	4.613	5.177	3.0	1.0	49.83	1.0	5.0	InChI=1S/C25H40O3/c1-14(2)21-19-12-24(27)18(11-22(19,5)13-20(21)26)15(3)7-8-17-16(4)9-10-25(17)23(24,6)28-25/h14-19,21,27H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,21-,22+,23-,24-,25+/m1/s1	CCWRAFQAZPWQJU-PORHJESSSA-N	CC(C)[C@@H]1[C@@H]2C[C@]3([C@H](C[C@@]2(C)CC1=O)[C@H](C)CC[C@H]1[C@@H](C)CC[C@]21[C@]3(C)O2)O
NPC150522	Praecansone B	(Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxy-3-phenylprop-2-en-1-one	CHEMBL509929	10090306	366.15	-4.764	4.067	3.845	5.0	0.0	61.83	6.0	3.0	InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-13,23H,1-4H3/b16-12-	TUJSKSRZFNAELN-VBKFSLOCSA-N	COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C(/c1ccccc1)\O)OC
NPC150531	Ecdysone	(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one	CHEMBL549300	19212	464.31	-3.262	1.626	1.975	6.0	5.0	118.22	5.0	4.0	InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1	UPEZCKBFRMILAV-JMZLNJERSA-N	C[C@@H]([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)[C@@H](CCC(C)(C)O)O
NPC150534	(2R,3R)-2,3-Bis(5-Methoxy-3,4-Methylenedioxybenzyl)Butane-1,4-Diol	(2R,3R)-2,3-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol	CHEMBL522274	11582466	418.16	-4.095	2.885	2.628	8.0	2.0	95.84	9.0	4.0	InChI=1S/C22H26O8/c1-25-17-5-13(7-19-21(17)29-11-27-19)3-15(9-23)16(10-24)4-14-6-18(26-2)22-20(8-14)28-12-30-22/h5-8,15-16,23-24H,3-4,9-12H2,1-2H3/t15-,16-/m0/s1	FPHAWPUGHVPMPC-HOTGVXAUSA-N	COc1cc(C[C@@H](CO)[C@@H](Cc2cc(c3c(c2)OCO3)OC)CO)cc2c1OCO2
NPC150536	QNBPQARBGWXVMH-AWQMTSQZSA-N	n.a.	n.a.	101712256	408.21	-3.359	-0.304	0.021	7.0	4.0	124.29	4.0	4.0	InChI=1S/C22H32O7/c1-11-13-4-5-14-21(9-23)15(8-17(26)22(14,18(11)27)19(13)28)20(3,7-6-16(21)25)10-29-12(2)24/h13-17,19,23,25-26,28H,1,4-10H2,2-3H3/t13-,14-,15+,16-,17+,19+,20+,21-,22-/m0/s1	QNBPQARBGWXVMH-AWQMTSQZSA-N	C=C1[C@@H]2CC[C@H]3[C@@]4(CO)[C@H](C[C@H]([C@@]3(C1=O)[C@@H]2O)O)[C@](C)(CC[C@@H]4O)COC(=O)C
NPC150540	KASOULBHUXQGJC-UHFFFAOYSA-L	n.a.	n.a.	76043823	550.26	-2.213	3.818	6.573	8.0	4.0	131.96	7.0	5.0	InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/p-2	KASOULBHUXQGJC-UHFFFAOYSA-L	C=CC1=C(C)C2=CC3=NC(=Cc4c(CCC(=O)[O-])c(C)c(C=c5c(C)c(C)c(=CC1=N2)[n-]5)[nH]4)C(=C3C)CCC(=O)O.[Fe]
NPC150543	BDIVMECULLJBMU-PIVQAISJSA-N	n.a.	n.a.	3048722	299.15	-2.268	2.312	2.041	4.0	1.0	41.93	2.0	4.0	InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18?/m0/s1	BDIVMECULLJBMU-PIVQAISJSA-N	CO[C@H]1C=CC2=CCN3CCc4cc(c(cc4C23C1)OC)O
NPC150554	OCKCCFAPMYQFLZ-ALCCZGGFSA-N	n.a.	n.a.	5352227	252.28	-5.207	4.855	7.99	0.0	0.0	0.0	14.0	0.0	InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-18H2,1-2H3/b7-5-	OCKCCFAPMYQFLZ-ALCCZGGFSA-N	CC/C=C\CCCCCCCCCCCCCC
NPC150559	SKZWDYLXPSPTSN-JTEULDBQSA-N	n.a.	n.a.	11651097	1217.62	-2.754	1.514	2.047	26.0	14.0	401.46	16.0	10.0	InChI=1S/C59H95NO25/c1-26(63)60-36-44(83-49-43(72)38(67)30(65)22-77-49)40(69)32(23-78-48-42(71)37(66)29(64)21-76-48)81-47(36)82-35-12-13-55(6)33(54(35,4)5)11-14-57(8)34(55)10-9-27-28-19-53(2,3)15-17-58(28,18-16-56(27,57)7)52(74)85-50-45(41(70)39(68)31(20-61)80-50)84-51-46(73)59(75,24-62)25-79-51/h9,28-51,61-62,64-73,75H,10-25H2,1-8H3,(H,60,63)/t28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,55-,56+,57+,58-,59+/m0/s1	SKZWDYLXPSPTSN-JTEULDBQSA-N	CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@@](CO)(CO2)O)O)C1(C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC150560	Piperidin-2-One	piperidin-2-one	CHEMBL12193	12665	99.07	0.633	-0.16	-0.278	2.0	1.0	29.1	0.0	1.0	InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)	XUWHAWMETYGRKB-UHFFFAOYSA-N	C1CCN=C(C1)O
NPC150569	BUPVWHHGBIRMBD-BTZAFQRHSA-N	n.a.	n.a.	n.a.	306.15	-2.572	1.568	1.261	5.0	1.0	72.83	2.0	2.0	InChI=1S/C17H22O5/c1-9-5-13(21-12(4)18)6-10(2)8-15-16(14(19)7-9)11(3)17(20)22-15/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8+/t13-,14-,15-,16-/m1/s1	BUPVWHHGBIRMBD-BTZAFQRHSA-N	C/C/1=C\[C@H](C/C(=C/[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H](C1)O)/C)OC(=O)C
NPC150581	GEHPRJRWZDWFBJ-UHFFFAOYSA-N	n.a.	n.a.	117769	268.24	-5.084	3.385	6.897	2.0	1.0	37.3	14.0	0.0	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)	GEHPRJRWZDWFBJ-UHFFFAOYSA-N	CCCCCCCCCCCCCCC=CC(=O)O
NPC150584	SPNABJPYMDPVLN-YVBIBDAJSA-N	n.a.	n.a.	10725268	1948.94	-2.71	1.73	2.868	42.0	21.0	642.18	33.0	13.0	InChI=1S/C94H148O42/c1-16-89(11,117)26-18-20-40(3)76(114)130-72-56(100)42(5)125-84(75(72)131-77(115)41(4)21-19-27-90(12,118)17-2)124-39-51-61(105)63(107)74(135-81-68(112)64(108)70(43(6)126-81)132-80-69(113)71(49(98)37-121-80)133-78-65(109)57(101)46(95)34-119-78)85(128-51)136-86(116)94-31-30-87(7,8)32-45(94)44-22-23-53-91(13)28-25-55(88(9,10)52(91)24-29-92(53,14)93(44,15)33-54(94)99)129-82-67(111)62(106)60(104)50(127-82)38-123-83-73(59(103)48(97)36-122-83)134-79-66(110)58(102)47(96)35-120-79/h16-17,20-22,42-43,45-75,78-85,95-113,117-118H,1-2,18-19,23-39H2,3-15H3/b40-20+,41-21+/t42-,43-,45-,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-,82-,83-,84+,85-,89+,90+,91-,92+,93+,94+/m0/s1	SPNABJPYMDPVLN-YVBIBDAJSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H](C)O[C@H]([C@@H]1OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)O
NPC150592	4,5-Dibromopyrrole-2-Carbamide	4,5-dibromo-1H-pyrrole-2-carboxamide	CHEMBL356164	14056555	265.87	-2.654	1.815	1.72	3.0	3.0	58.88	1.0	1.0	InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10)	VTWHNVAKXBNGFV-UHFFFAOYSA-N	c1c(c(Br)[nH]c1C(=O)N)Br
NPC150593	MYBXMIBRAOGBTC-NIYIMQQZSA-N	n.a.	n.a.	n.a.	646.29	-4.756	3.527	3.681	11.0	4.0	147.02	11.0	6.0	InChI=1S/C36H42N2O9/c1-6-20(2)32(40)37-28-13-10-16-38(28)33(41)31-29(21-11-8-7-9-12-21)36(22-14-15-25(45-4)24(39)17-22)34(42)35(31,43)30-26(46-5)18-23(44-3)19-27(30)47-36/h7-9,11-12,14-15,17-20,28-29,31,34,39,42-43H,6,10,13,16H2,1-5H3,(H,37,40)/t20-,28-,29+,31-,34-,35-,36-/m0/s1	MYBXMIBRAOGBTC-NIYIMQQZSA-N	CC[C@H](C)C(=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(c(c3)O)OC)[C@H]([C@@]1(c1c(cc(cc1O2)OC)OC)O)O)O
NPC150596	IAGSHEHQJJTLLR-WGMVSICRSA-N	n.a.	n.a.	n.a.	882.5	-3.57	2.993	3.352	16.0	9.0	254.52	8.0	8.0	InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,38+,39+,42-,43-,44+,45+,46+/m0/s1	IAGSHEHQJJTLLR-WGMVSICRSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H](CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(CC[C@@]32C)C(=O)O)[C@]1(C)CO)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O
NPC150602	MVPAUVKWONUNAG-NDFXZBNMSA-N	n.a.	n.a.	101324844	306.26	-3.382	3.615	4.181	2.0	2.0	40.46	3.0	2.0	InChI=1S/C20H34O2/c1-7-14(2)9-10-15-19(5)12-8-11-18(3,4)16(19)13-17(21)20(15,6)22/h7,9,15-17,21-22H,1,8,10-13H2,2-6H3/b14-9+/t15-,16+,17+,19-,20+/m1/s1	MVPAUVKWONUNAG-NDFXZBNMSA-N	C=C/C(=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]([C@@]1(C)O)O)/C
NPC15061	IGIDLTISMCAULB-RXMQYKEDSA-N	n.a.	n.a.	853471	116.08	-0.688	0.82	1.817	2.0	1.0	37.3	3.0	0.0	InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1	IGIDLTISMCAULB-RXMQYKEDSA-N	CC[C@@H](C)CC(=O)O
NPC150624	Batatasin Iv	3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol	CHEMBL228126	181271	244.11	-2.802	3.448	3.313	3.0	2.0	49.69	4.0	2.0	InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3	IUMFLNFLJUUODE-UHFFFAOYSA-N	COc1cc(CCc2ccccc2O)cc(c1)O
NPC150628	JJZRURWGJILXRH-RLCGTCKNSA-N	n.a.	n.a.	10584415	206.13	-2.562	1.939	1.742	2.0	0.0	34.14	1.0	2.0	InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3/t8-,11+,13+/m0/s1	JJZRURWGJILXRH-RLCGTCKNSA-N	C[C@H]1C(=O)CC[C@@H]2CC(=C[C@]12C)C(=O)C
NPC150629	GBJKHDVRXAVITG-DXYWBWDESA-N	n.a.	n.a.	189051	472.36	-4.538	3.902	4.808	4.0	2.0	70.06	4.0	5.0	InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21?,22?,24+,25?,28+,29+,30+/m1/s1	GBJKHDVRXAVITG-DXYWBWDESA-N	C[C@H](CC(C1C(C)(C)O1)O)C1=C2C[C@@H]([C@H]3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@]3(C)[C@@]2(C)CC1)O
NPC150631	PAFVXYXCHDGMRW-NOVFUMPVSA-N	n.a.	n.a.	101589319	558.21	-2.474	1.084	0.159	11.0	5.0	172.21	7.0	5.0	InChI=1S/C29H34O11/c1-12-8-20(37-11-18(32)15-4-6-16(31)7-5-15)23-14(3)28(36)40-27(23)22-13(2)19(9-17(12)22)38-29-26(35)25(34)24(33)21(10-30)39-29/h4-7,17,19-27,29-31,33-35H,1-3,8-11H2/t17-,19-,20+,21+,22-,23+,24+,25-,26+,27+,29+/m0/s1	PAFVXYXCHDGMRW-NOVFUMPVSA-N	C=C1C[C@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](C[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OCC(=O)c1ccc(cc1)O
NPC150636	NFNYYDIZCJKCQK-VBQXHZHXSA-N	n.a.	n.a.	21674157	462.37	-5.959	6.839	7.597	4.0	1.0	63.6	13.0	2.0	InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(33-27)26(31)23(5)24(6)29(28,32)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29-/m1/s1	NFNYYDIZCJKCQK-VBQXHZHXSA-N	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CC[C@@]2(C(=O)C(=C(C)[C@]2(C(=O)C)O)C)O1
NPC150641	GVOIABOMXKDDGU-YUURSNASSA-N	n.a.	n.a.	5281229	478.11	-3.723	0.334	0.765	12.0	7.0	199.51	5.0	4.0	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1	GVOIABOMXKDDGU-YUURSNASSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O
NPC150642	SQFSKOYWJBQGKQ-UHFFFAOYSA-M	n.a.	n.a.	25201489	300.06	-3.648	2.557	3.241	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1	SQFSKOYWJBQGKQ-UHFFFAOYSA-M	COc1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)[O-])O)O
NPC150643	YMBFCQPIMVLNIU-UHFFFAOYSA-N	n.a.	n.a.	86608	204.19	-5.68	4.638	5.709	0.0	0.0	0.0	3.0	3.0	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3	YMBFCQPIMVLNIU-UHFFFAOYSA-N	CC(=CCCC1(C)C2CC=C(C)C1C2)C
NPC150648	Pinostrobin	(2S)-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one	CHEMBL254613	73201	270.09	-4.925	3.181	3.476	4.0	1.0	55.76	2.0	3.0	InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1	ORJDDOBAOGKRJV-AWEZNQCLSA-N	COc1cc(c2C(=O)C[C@@H](c3ccccc3)Oc2c1)O
NPC150670	2-[(2R,3S,4S)-2-(3,4-Dihydroxy-Phenyl)-3,5,7-Trihydroxy-Chroman-4-Ylsulfanyl]-Ethyl-Ammonium	(2R,3S,4S)-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	CHEMBL1161697	10939749	365.09	-3.022	0.722	0.537	7.0	7.0	136.4	4.0	3.0	InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/t15-,16+,17-/m0/s1	RTWGDOBXVVOEQF-BBWFWOEESA-N	NCCS[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O
NPC150680	2-(Hydroxymethyl)Piperidine-3,4,5-Triol;Hydrochloride	2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride	CHEMBL1489392	377339	163.08	-0.155	-2.021	-2.475	5.0	5.0	92.95	1.0	1.0	InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H	ZJIHMALTJRDNQI-UHFFFAOYSA-N	OCC1NCC(C(C1O)O)O.Cl
NPC150698	Triptersinin A	n.a.	CHEMBL2335690	71524354	593.23	-3.945	1.395	2.402	11.0	2.0	158.55	10.0	5.0	InChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12+/t22-,24+,26+,27+,30-,31-,32-/m0/s1	BBRQXPPJMGLPCU-RTTFQUHKSA-N	O=C(O[C@H]1CC[C@]([C@@]23[C@]1(COC(=O)C)[C@H](OC(=O)c1cccnc1)C(=O)[C@H]([C@H]3O)C(O2)(C)C)(C)O)/C=C/c1ccccc1
NPC1507	FZRJRIPXNVGOHZ-HSUXUTPPSA-N	n.a.	n.a.	56947165	162.05	-0.028	-1.677	-1.914	5.0	3.0	86.99	2.0	1.0	InChI=1S/C6H10O5/c7-1-3-5(9)6(10)4(2-8)11-3/h1,4-10H,2H2/t4-,5-,6-/m1/s1	FZRJRIPXNVGOHZ-HSUXUTPPSA-N	C(=C1[C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC15071	JGYRCOIPRDVLMU-YNLINXDKSA-N	n.a.	n.a.	102511300	419.3	-4.091	3.242	3.119	5.0	1.0	51.16	5.0	6.0	InChI=1S/C25H41NO4/c1-6-26-13-23(3)9-8-19(29-5)25-15-10-14-17(28-4)12-24(30-7-2,20(15)21(14)27)16(22(25)26)11-18(23)25/h14-22,27H,6-13H2,1-5H3/p+1/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m1/s1	JGYRCOIPRDVLMU-YNLINXDKSA-N	CC[NH+]1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@]([C@@H](C[C@H]23)[C@@H]14)([C@H]5[C@H]6O)OCC)OC)OC
NPC150713	Fenchyl Alcohol	2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol	CHEMBL1907996	15406	154.14	-2.157	2.533	2.746	1.0	1.0	20.23	0.0	2.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3	IAIHUHQCLTYTSF-UHFFFAOYSA-N	CC1(C)C2CCC(C)(C2)C1O
NPC150720	AVGVKJXFIGPELA-HIWXDTPKSA-N	n.a.	n.a.	n.a.	2085.03	-3.528	3.152	4.349	43.0	20.0	648.25	40.0	13.0	InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(58(108)45-131-88)142-86-72(117)64(109)54(104)41-129-86)145-94(125)103-38-36-95(8,9)40-53(103)52-27-28-62-100(15)34-30-63(96(10,11)61(100)29-35-102(62,17)101(52,16)37-39-103)138-90-74(119)70(115)68(113)59(136-90)47-134-91-80(66(111)56(106)43-132-91)143-87-73(118)65(110)55(105)42-130-87/h18-20,24-27,51,53-82,86-93,104-121,126-127H,1-3,21-23,28-47H2,4-17H3/b48-26+,49-24+,50-25+/t51-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64+,65+,66+,67+,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,82-,86+,87+,88+,89+,90+,91+,92+,93+,97+,98+,99+,100+,101+,102+,103+/m0/s1	AVGVKJXFIGPELA-HIWXDTPKSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H](COC(=O)/C(=C/CC[C@@](C)(C=C)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)/C)O[C@@H]([C@H]1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O)OC(=O)[C@]12CCC(C)(C)C[C@H]2C2=CC[C@H]3[C@]4(C)CC[C@@H](C(C)(C)[C@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O)O)O)O)O
NPC150723	BURBOJZOZGMMQF-FQZPYLGXSA-N	n.a.	n.a.	10089592	356.13	-4.369	3.278	3.17	6.0	1.0	66.38	3.0	5.0	InChI=1S/C20H20O6/c1-22-16-4-2-11(6-15(16)21)19-13-8-24-20(14(13)9-23-19)12-3-5-17-18(7-12)26-10-25-17/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1	BURBOJZOZGMMQF-FQZPYLGXSA-N	COc1ccc(cc1O)[C@@H]1[C@@H]2CO[C@@H](c3ccc4c(c3)OCO4)[C@@H]2CO1
NPC150725	QEOWCPFWLCIQSL-IAGOWNOFSA-N	n.a.	n.a.	1551634	355.18	-3.278	3.021	2.42	5.0	0.0	40.16	4.0	4.0	InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m1/s1	QEOWCPFWLCIQSL-IAGOWNOFSA-N	CN1[C@@H]2Cc3cc(c(cc3[C@H]1Cc1cc(c(cc21)OC)OC)OC)OC
NPC150737	RRSQKAFYPICCAZ-FCWUYILESA-N	n.a.	n.a.	n.a.	468.32	-5.352	4.39	5.442	4.0	1.0	63.6	6.0	5.0	InChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22-,23+,24+,27-,28-,29-,30+/m1/s1	RRSQKAFYPICCAZ-FCWUYILESA-N	C=C(C)[C@H]1CC[C@H]2[C@@]3(C)CC[C@H]([C@@H](C)[C@@H]4CC=C(C)C(=O)O4)[C@@]3(C)CC[C@@]32C[C@]13CCC(=O)O
NPC150738	HKGRHUQPBWLCLA-ZHACJKMWSA-N	n.a.	n.a.	5367385	150.14	-4.562	3.943	4.445	0.0	0.0	0.0	4.0	0.0	InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h10-11H,3-5,7,9H2,1-2H3/b11-10+	HKGRHUQPBWLCLA-ZHACJKMWSA-N	CCCCC/C=C/C#CCC
NPC150739	NJUXRKMKOFXMRX-JJFYIABZSA-N	n.a.	n.a.	59806994	766.49	-3.523	3.747	3.356	12.0	8.0	198.76	9.0	6.0	InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11-	NJUXRKMKOFXMRX-JJFYIABZSA-N	CC(=CC/C=C(/C)\C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)OC1C(C(C(C(CO)O1)O)O)OC1C(C(C(C(CO)O1)O)O)O)O)C
NPC15074	GQVMHMFBVWSSPF-DAIHKBMKSA-N	n.a.	n.a.	5371125	136.13	-3.749	3.749	3.644	0.0	0.0	0.0	2.0	0.0	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5-	GQVMHMFBVWSSPF-DAIHKBMKSA-N	C/C=C(/C)\C=C\C=C(C)C
NPC150745	ZVQQIQCUQVSFRY-HEXURQSRSA-N	n.a.	n.a.	24813208	339.17	-1.141	0.116	-0.046	7.0	1.0	93.14	1.0	3.0	InChI=1S/C17H25NO6/c1-16-7-8-18(2)15(22)13(16)10-9-24-17(23-3,14(10)21)12(20)6-4-5-11(16)19/h12,14,20-21H,4-9H2,1-3H3/b13-10-/t12-,14-,16+,17-/m0/s1	ZVQQIQCUQVSFRY-HEXURQSRSA-N	C[C@@]12CCN(C)C(=O)/C/2=C/2\CO[C@@]([C@H](CCCC1=O)O)([C@H]2O)OC
NPC150755	8Alpha-Methylacryloxy-14-Hydroxy-15-Al-3(4),11(13)-Germacradien-6,12-Olide	[(3aR,4R,6R,9E,11aR)-10-formyl-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate	CHEMBL389476	44421659	348.16	-2.684	1.459	1.307	6.0	1.0	89.9	5.0	2.0	InChI=1S/C19H24O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h6,10,13,15-17,20H,1,3-5,7-9H2,2H3/b14-6+/t13-,15-,16-,17-/m1/s1	ZAUICCJAIJSEIZ-MCBKFPHBSA-N	OC[C@@H]1CC/C=C(/C=O)\C[C@@H]2[C@@H]([C@@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2
NPC150760	SYDBABZPEIWXAN-YBYRZLECSA-N	n.a.	n.a.	n.a.	680.3	-3.735	1.767	1.96	14.0	4.0	212.42	12.0	2.0	InChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)24(37)19(5)26(47-30(39)18(4)20(6)48-43)27(44-21(7)35)28(45-22(8)36)32(9,10)13-14-33(11,41)31(34)40/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13+,16-12-/t17-,20-,23-,24-,25-,26-,27+,28+,33+,34+/m0/s1	SYDBABZPEIWXAN-YBYRZLECSA-N	C/C=C(/C)\C(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](C(=C)[C@@H]([C@H]([C@H](C(C)(C)/C=C/[C@](C)(C2=O)O)OC(=O)C)OC(=O)C)OC(=O)C(=C)[C@H](C)OO)O)O
NPC150768	KGCIVYWMFASVHI-SUTVDCQUSA-N	n.a.	n.a.	54751970	1308.56	-2.85	-0.704	-0.638	31.0	15.0	482.49	18.0	10.0	InChI=1S/C60H92O31/c1-9-24(65)47-46(83-23(4)64)21(2)60(91-47)13-12-58(7)34-25(66)14-31-56(5,33(34)26(67)15-59(58,60)8)11-10-32(57(31,6)20-63)87-52-44(78)42(76)38(72)30(86-52)19-81-54-49(36(70)27(68)18-80-54)89-55-50(90-51-43(77)40(74)35(69)22(3)82-51)48(39(73)29(17-62)85-55)88-53-45(79)41(75)37(71)28(16-61)84-53/h21-22,27-32,35-55,61-63,68-79H,9-20H2,1-8H3/t21-,22+,27+,28-,29-,30-,31-,32+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58+,59+,60+/m1/s1	KGCIVYWMFASVHI-SUTVDCQUSA-N	CCC(=O)[C@@H]1[C@@H]([C@@H](C)[C@]2(CC[C@@]3(C)C4=C(C(=O)C[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1)OC(=O)C
NPC150770	CPGCVOVWHCWVTP-LJAQVGFWSA-N	n.a.	n.a.	16057860	424.46	-7.519	5.074	12.022	1.0	1.0	20.23	26.0	0.0	InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1	CPGCVOVWHCWVTP-LJAQVGFWSA-N	CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O
NPC150777	KPHCSRJIHKXZNV-OEOPUOLVSA-N	n.a.	n.a.	n.a.	516.31	-4.768	4.27	4.604	7.0	2.0	98.36	4.0	6.0	InChI=1S/C30H44O7/c1-16-28(33)24(34-4)14-26(36-16)37-19-7-9-29(2)18(12-19)5-6-20-21(29)8-10-30(3)22(13-23(31)27(20)30)17-11-25(32)35-15-17/h11,13,16,18-21,23-24,26-28,31,33H,5-10,12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,23+,24-,26-,27-,28-,29-,30+/m0/s1	KPHCSRJIHKXZNV-OEOPUOLVSA-N	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C[C@H]([C@H]32)O)C2=CC(=O)OC2)C1)OC)O
NPC150783	ZVDBUOGYYYNMQI-UHFFFAOYSA-N	n.a.	n.a.	69821	166.17	-5.438	4.022	5.321	0.0	0.0	0.0	8.0	0.0	InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3	ZVDBUOGYYYNMQI-UHFFFAOYSA-N	C#CCCCCCCCCCC
NPC150809	2,4,5-Trimethoxyphenylacetone	1-(2,4,5-trimethoxyphenyl)propan-2-one	CHEMBL481233	3083746	224.1	-2.168	1.183	1.212	4.0	0.0	44.76	5.0	1.0	InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3	AQZHZTTUVYQMIN-UHFFFAOYSA-N	COc1cc(OC)c(cc1CC(=O)C)OC
NPC150817	DCSLTSSPIJWEJN-UVOXVOIDSA-N	n.a.	n.a.	10439890	724.33	-2.966	-0.191	-0.014	15.0	8.0	246.04	7.0	7.0	InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1	DCSLTSSPIJWEJN-UVOXVOIDSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)c1ccc(=O)oc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC150822	YAGYBNOEVSEGSL-HGDAMUQJSA-N	n.a.	n.a.	13878342	516.35	-4.094	3.486	3.936	6.0	3.0	104.06	4.0	5.0	InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1	YAGYBNOEVSEGSL-HGDAMUQJSA-N	C[C@@]1(CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O)C(=O)OC
NPC150837	Metacresol	3-methylphenol	CHEMBL298312	342	108.06	-0.771	2.035	2.01	1.0	1.0	20.23	0.0	1.0	InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3	RLSSMJSEOOYNOY-UHFFFAOYSA-N	Cc1cccc(c1)O
NPC150872	RSUJKKQKHUMRGZ-OEBXHTJOSA-N	n.a.	n.a.	n.a.	1094.59	-3.144	1.344	1.089	23.0	15.0	377.29	16.0	8.0	InChI=1S/C53H90O23/c1-23(2)9-8-14-52(7,76-47-42(68)38(64)36(62)30(73-47)21-70-45-40(66)33(59)27(58)20-69-45)25-12-15-50(5)24(25)10-11-32-51(50,6)16-13-31-49(3,4)44(26(57)17-53(31,32)22-56)75-48-43(39(65)35(61)29(19-55)72-48)74-46-41(67)37(63)34(60)28(18-54)71-46/h9,24-48,54-68H,8,10-22H2,1-7H3/t24-,25+,26-,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m1/s1	RSUJKKQKHUMRGZ-OEBXHTJOSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H]([C@@H](C[C@]12CO)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O1)O)O)O)C
NPC150878	VCNKUCWWHVTTBY-KQCVGMHHSA-N	n.a.	n.a.	9548717	412.41	-7.557	6.579	9.068	0.0	0.0	0.0	0.0	5.0	InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1	VCNKUCWWHVTTBY-KQCVGMHHSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
NPC150879	(13Ar,14R)-2,3,6-Trimethoxy-9,11,12,13,13A,14-Hexahydrophenanthro[9,10-F]Indolizin-14-Ol	(13aR,14R)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol	CHEMBL1958058	46183346	379.18	-4.791	3.22	3.724	5.0	1.0	51.16	3.0	5.0	InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23+/m1/s1	VEPWWLXWVFFRLY-XXBNENTESA-N	COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCC[C@@H]2[C@@H]1O)OC
NPC150892	AEDLWPLURGCFTR-UHFFFAOYSA-N	n.a.	n.a.	601578	208.11	-3.555	2.902	2.99	3.0	0.0	35.53	4.0	1.0	InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3	AEDLWPLURGCFTR-UHFFFAOYSA-N	CCC(=O)c1ccc(c(C)c1OC)OC
NPC150893	Symplocososide J	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid	CHEMBL502506	44566493	1272.63	-3.411	2.218	4.69	24.0	11.0	373.88	21.0	9.0	InChI=1S/C66H96O24/c1-31(2)16-15-17-32(3)26-42(71)86-54-55(90-57(81)34-18-13-12-14-19-34)66(30-69)36(27-61(54,5)6)35-20-21-40-63(9)24-23-41(62(7,8)39(63)22-25-64(40,10)65(35,11)52(77)53(66)78)85-60-51(89-59-47(76)45(74)43(72)37(28-67)83-59)49(82-33(4)70)48(50(88-60)56(79)80)87-58-46(75)44(73)38(29-68)84-58/h12-14,16,18-20,26,36-41,43-55,58-60,67-69,72-78H,15,17,21-25,27-30H2,1-11H3,(H,79,80)/b32-26-/t36-,37+,38-,39-,40+,41-,43+,44-,45-,46+,47+,48-,49-,50-,51+,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1	FCZPZIOLLOUAGS-TYFCTVMQSA-N	CC(=CCC/C(=C\C(=O)O[C@H]1[C@@H]([C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@H]([C@H]2O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)c1ccccc1)/C)C
NPC150899	FBHFTKSSDCJMQQ-KBRXKUPHSA-N	n.a.	n.a.	n.a.	252.17	-2.25	1.298	2.65	3.0	2.0	57.53	2.0	2.0	InChI=1S/C15H24O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h10-13,16H,1,4-8H2,2-3H3,(H,17,18)/t10-,11+,12-,13-,15-/m0/s1	FBHFTKSSDCJMQQ-KBRXKUPHSA-N	C=C1C[C@@H](C[C@]2(C)CC[C@H](C[C@@H]12)[C@H](C)C(=O)O)O
NPC150907	NIIPDXITZPFFTE-ABAIWWIYSA-N	n.a.	n.a.	442405	218.17	-3.167	3.148	3.565	1.0	0.0	17.07	0.0	2.0	InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1	NIIPDXITZPFFTE-ABAIWWIYSA-N	CC(=C1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1)C
NPC150908	Isoginkgetin	8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one	CHEMBL1208903	5318569	566.12	-4.574	2.482	6.35	10.0	4.0	159.8	5.0	6.0	InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3	HUOOMAOYXQFIDQ-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)O
NPC150912	HEZSHBCEDJAVDJ-SMIAHKDHSA-N	n.a.	n.a.	102176997	266.15	-2.026	1.437	1.805	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-7-4-5-9-8(2)14(18)19-13(9)15(3)10(7)6-11(16)12(15)17/h6-9,11-13,16-17H,4-5H2,1-3H3/t7-,8-,9-,11-,12-,13+,15-/m0/s1	HEZSHBCEDJAVDJ-SMIAHKDHSA-N	C[C@H]1CC[C@H]2[C@H](C)C(=O)O[C@H]2[C@@]2(C)C1=C[C@@H]([C@@H]2O)O
NPC150919	3,4-Dihydroxyacetophenone	1-(3,4-dihydroxyphenyl)ethanone	CHEMBL243161	14530	152.05	-1.013	0.997	0.87	3.0	2.0	57.53	1.0	1.0	InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3	UCQUAMAQHHEXGD-UHFFFAOYSA-N	CC(=O)c1ccc(c(c1)O)O
NPC150923	Eupachinilide A	[(3aR,4R,8S,9R,9aS,9bS)-8,9-dihydroxy-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate	CHEMBL516684	21578008	378.17	-2.652	0.731	0.943	7.0	3.0	113.29	4.0	3.0	InChI=1S/C20H26O7/c1-5-9(2)18(23)26-13-6-11(8-21)12-7-14(22)20(4,25)16(12)17-15(13)10(3)19(24)27-17/h5,13-17,21-22,25H,3,6-8H2,1-2,4H3/b9-5-/t13-,14+,15-,16+,17+,20+/m1/s1	CITDRWAOOHPFCD-XFTYBKLESA-N	C/C=C(\C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@]([C@H](C2)O)(C)O)CO)/C
NPC150928	Delta9-Tetrahydrocannabinolic Acid A	(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid	CHEMBL465718	98523	358.21	-2.458	4.685	7.231	4.0	2.0	66.76	5.0	3.0	InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1	UCONUSSAWGCZMV-HZPDHXFCSA-N	CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O)O)C=C(CC3)C
NPC150943	4'-Demethylpodophyllotoxin	(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	CHEMBL28941	122667	400.12	-3.798	1.45	1.284	8.0	2.0	103.68	3.0	5.0	InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1	YVCVYCSAAZQOJI-BTINSWFASA-N	COc1cc(cc(c1O)OC)[C@@H]1c2cc3c(cc2[C@@H]([C@H]2COC(=O)[C@H]12)O)OCO3
NPC15095	Sarcandrolide A	n.a.	CHEMBL1077056	44627380	618.28	-4.884	2.944	3.672	9.0	1.0	133.27	7.0	8.0	InChI=1S/C36H42O9/c1-8-14(2)30(39)44-13-35(42)22-11-21(22)33(5)23(35)12-19-15(3)32(41)45-36(19)24(33)10-18-17-9-20(17)34(6)26(18)27(36)25(28(37)29(34)38)16(4)31(40)43-7/h8,17,20-24,27,29,38,42H,9-13H2,1-7H3/b14-8+,25-16-/t17-,20-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1	TUNYYJHZXJEAHU-AGBNGXIVSA-N	C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@]31[C@H]2CC1=C2[C@@H]3/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@@]2(C)[C@@H]2C[C@H]12)O)O
NPC150950	Thiamine	2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol	CHEMBL1547	1130	265.11	-1.172	-0.044	-1.681	5.0	3.0	76.64	4.0	2.0	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1	JZRWCGZRTZMZEH-UHFFFAOYSA-N	Cc1c(CCO)sc[n+]1Cc1cnc(C)[nH]c1=N
NPC150962	UUDZDKPKXAEKLA-HUGGHBAXSA-N	n.a.	n.a.	n.a.	594.23	-3.582	0.228	0.567	13.0	4.0	195.35	10.0	4.0	InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19-,20+,21-,22-,25-,27+,28+,29-/m0/s1	UUDZDKPKXAEKLA-HUGGHBAXSA-N	C/C(=C\C=C\[C@]1(C)[C@@H]2CC[C@]3(CC=C(CC[C@]23OC(=O)C)C(=O)OC)C(=O)O1)/C(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O
NPC150975	FJMIDXCZQPQKPL-XYKMCVLMSA-N	n.a.	n.a.	101618898	930.52	-2.886	2.099	1.799	18.0	11.0	294.98	13.0	8.0	InChI=1S/C47H78O18/c1-20(2)22(50)9-8-21(3)31-24(61-40-37(58)32(53)23(51)18-60-40)14-44(6)28-11-10-27-43(4,5)30(12-13-46(27)19-47(28,46)29(52)15-45(31,44)7)64-42-39(36(57)34(55)26(17-49)63-42)65-41-38(59)35(56)33(54)25(16-48)62-41/h20-21,23-42,48-49,51-59H,8-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,44+,45-,46-,47+/m1/s1	FJMIDXCZQPQKPL-XYKMCVLMSA-N	CC(C)C(=O)CC[C@@H](C)[C@H]1[C@H](C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35[C@@H](C[C@]12C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O
NPC150977	Cratoxyxanthone	(2R,3S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-3-[1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-4-yl]-2,3-dihydrofuro[3,2-b]xanthen-5-one	CHEMBL1076209	46879489	834.33	-1.715	3.358	9.288	13.0	6.0	209.49	10.0	7.0	InChI=1S/C48H50O13/c1-20(2)11-14-23-32-28(17-26(49)44(23)57-9)59-31-19-30-34(43(55)35(31)41(32)53)36(47(61-30)48(7,8)56)37-39(51)25(16-13-22(5)6)40(52)38-42(54)33-24(15-12-21(3)4)45(58-10)27(50)18-29(33)60-46(37)38/h11-13,17-19,36,47,49-52,55-56H,14-16H2,1-10H3/t36-,47+/m0/s1	TXRIJCKIVJGAAY-OBVMIHPSSA-N	COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)c(c(c(c1O)CC=C(C)C)O)[C@@H]1c2c(O[C@H]1C(O)(C)C)cc1c(c2O)c(=O)c2c(o1)cc(c(c2CC=C(C)C)OC)O
NPC150978	Angustibalin	[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate	CHEMBL486196	442142	304.13	-2.97	1.184	1.076	5.0	0.0	69.67	2.0	3.0	InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1	DCNRYQODUSSOKC-HKHYKUHTSA-N	CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C
NPC150979	XKVNAUSDRRAZNN-UHFFFAOYSA-N	n.a.	n.a.	12443163	288.06	-3.354	2.394	2.718	6.0	2.0	89.13	2.0	3.0	InChI=1S/C15H12O6/c1-19-7-5-10(20-2)12-11(6-7)21-9-4-3-8(16)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3	XKVNAUSDRRAZNN-UHFFFAOYSA-N	COc1cc(c2c(c1)oc1ccc(c(c1c2=O)O)O)OC
NPC150980	ZMOFNTJDOXHCRX-FUBKJYJRSA-N	n.a.	n.a.	91859753	1042.37	-0.355	-3.594	-4.246	32.0	19.0	503.64	19.0	6.0	InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+/m1/s1	ZMOFNTJDOXHCRX-FUBKJYJRSA-N	CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)N=C(C)O)O)O
NPC150986	HOGJRIMKVUXURE-PFOQEMQTSA-N	n.a.	n.a.	101370653	462.23	-4.38	2.829	3.363	8.0	1.0	112.27	6.0	4.0	InChI=1S/C25H34O8/c1-13(26)32-19-12-23(3,4)25(29)9-7-15-17(24(25,5)21(19)33-14(2)27)11-18-16(8-10-31-18)20(15)22(28)30-6/h8,10,15,17,19-21,29H,7,9,11-12H2,1-6H3/t15-,17+,19+,20+,21+,24+,25-/m1/s1	HOGJRIMKVUXURE-PFOQEMQTSA-N	CC(=O)O[C@H]1CC(C)(C)[C@@]2(CC[C@@H]3[C@H](Cc4c(cco4)[C@H]3C(=O)OC)[C@@]2(C)[C@H]1OC(=O)C)O
NPC15100	NWPIUETWDSWOKV-ZUOHIMJMSA-N	n.a.	n.a.	9896436	700.32	-3.226	1.952	3.294	14.0	8.0	205.24	7.0	6.0	InChI=1S/C36H48N2O12/c1-8-36(46)14-21(49-22-12-18(37(4)5)29(40)15(2)47-22)25-28(35(36)50-23-13-19(38(6)7)30(41)16(3)48-23)34(45)26-27(33(25)44)32(43)24-17(31(26)42)10-9-11-20(24)39/h9-11,15-16,18-19,21-23,29-30,35,39-41,44-46H,8,12-14H2,1-7H3/t15-,16-,18-,19-,21-,22-,23-,29+,30+,35+,36+/m0/s1	NWPIUETWDSWOKV-ZUOHIMJMSA-N	CC[C@]1(C[C@@H](c2c(c(c3c(C(=O)c4c(cccc4O)C3=O)c2O)O)[C@H]1O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O)N(C)C)O[C@H]1C[C@@H]([C@@H]([C@H](C)O1)O)N(C)C)O
NPC151003	RKUNBYITZUJHSG-PRLABOORSA-N	n.a.	n.a.	5318386	289.17	-2.121	0.789	1.625	4.0	1.0	49.77	5.0	3.0	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14?,15?,16-/m1/s1	RKUNBYITZUJHSG-PRLABOORSA-N	CN1[C@@H]2CCC1CC(C2)OC(=O)[C@H](CO)c1ccccc1
NPC151004	SLRCCWJSBJZJBV-BYNSBNAKSA-N	n.a.	CHEMBL1328708	92759	234.21	-1.886	2.401	1.859	2.0	0.0	6.48	0.0	4.0	InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15+/m0/s1	SLRCCWJSBJZJBV-BYNSBNAKSA-N	C1CC[C@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2
NPC151007	QJMZIBVOUKSWIL-UHFFFAOYSA-N	n.a.	n.a.	5318971	527.25	-4.447	3.814	3.826	9.0	0.0	92.76	7.0	6.0	InChI=1S/C29H37NO8/c1-27(2)9-10-29(38-27,16-23(31)34-4)37-26(32)24-22(33-3)15-28-8-6-12-30(28)11-5-7-18-13-20-21(36-17-35-20)14-19(18)25(24)28/h13-15,24-25H,5-12,16-17H2,1-4H3	QJMZIBVOUKSWIL-UHFFFAOYSA-N	CC1(C)CCC(CC(=O)OC)(OC(=O)C2C(=CC34CCCN4CCCc4cc5c(cc4C23)OCO5)OC)O1
NPC151010	OVPHIYQDYJLKEW-UHFFFAOYSA-N	n.a.	n.a.	73289	240.08	-3.356	3.451	3.886	3.0	2.0	53.6	2.0	3.0	InChI=1S/C14H10O9/c15-7-3-6(4-8(16)11(7)19)14(22)23-12-9(17)1-5(13(20)21)2-10(12)18/h1-4,15-19H,(H,20,21)	OVPHIYQDYJLKEW-UHFFFAOYSA-N	c1c(cc(c(c1O)OC(=O)c1cc(c(c(c1)O)O)O)O)C(=O)O
NPC151012	VDTOBYMILGRBLM-LIEPGKHHSA-N	n.a.	n.a.	21635774	980.53	-1.985	0.379	0.905	22.0	13.0	359.9	16.0	2.0	InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9-/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1	VDTOBYMILGRBLM-LIEPGKHHSA-N	C/C=C\1/C(=N[C@H](C)C(=N[C@@H](CC(C)C)C(=N[C@H](CC(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C)[C@H](C)C(=N[C@H](CCC(=N1)O)C(=O)O)O)O)O)C(=O)O)O)O)O
NPC151013	MOCOVNGOINOTNW-IBCOAQKGSA-N	n.a.	n.a.	13936702	424.14	-4.056	-0.296	0.448	10.0	4.0	163.12	0.0	6.0	InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18-,19+,20-/m0/s1	MOCOVNGOINOTNW-IBCOAQKGSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@]([C@H]23)([C@@H]([C@@]2(CO2)[C@@]4([C@H](C(=O)O1)O)O)O)O)O
NPC151017	HERMXACAVKAURU-LSDHHAIUSA-N	n.a.	n.a.	53354908	316.09	-3.186	2.007	1.763	6.0	2.0	85.22	3.0	3.0	InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15+/m0/s1	HERMXACAVKAURU-LSDHHAIUSA-N	COc1c(cc2c(C(=O)[C@@H]([C@@H](c3ccccc3)O2)O)c1OC)O
NPC151028	LUZMTNPUOSRGJZ-FTKYUGHUSA-N	n.a.	n.a.	21579658	490.22	-2.057	0.211	0.81	9.0	4.0	154.5	3.0	5.0	InChI=1S/C26H34O9/c1-12(27)35-17-10-24(2)16(20(29)21(17)30)6-5-15-19(24)22(31)23(32)25(3)14(8-9-26(15,25)33)13-4-7-18(28)34-11-13/h4,7,11,14-17,19-22,29-31,33H,5-6,8-10H2,1-3H3/t14-,15-,16+,17-,19-,20-,21+,22+,24+,25+,26+/m1/s1	LUZMTNPUOSRGJZ-FTKYUGHUSA-N	CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]2(C)[C@H](CC[C@]32O)c2ccc(=O)oc2)O)[C@H]([C@H]1O)O
NPC151030	Cryptophycin 46	(3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone	CHEMBL492459	10258579	638.28	-5.528	4.3	5.268	9.0	1.0	120.36	8.0	3.0	InChI=1S/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)/b13-9+,15-14+/t23-,24-,28+,29+,31+/m1/s1	QLGFKEFRTAOKJU-FDUWFYLVSA-N	COc1ccc(cc1Cl)C[C@@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C
NPC151043	FBEFSQXVOZIBTF-WHLVAYQISA-N	n.a.	n.a.	11812741	472.15	-6.336	3.859	5.072	7.0	1.0	91.29	5.0	6.0	InChI=1S/C28H24O7/c29-19-11-18(12-24-27(19)20(30)13-21(33-24)16-7-3-1-4-8-16)32-28(17-9-5-2-6-10-17)25-14-22-23(34-25)15-26(31)35-22/h1-12,21-23,25,28-29H,13-15H2/t21-,22+,23+,25-,28-/m0/s1	FBEFSQXVOZIBTF-WHLVAYQISA-N	c1ccc(cc1)[C@@H]1CC(=O)c2c(cc(cc2O1)O[C@@H](c1ccccc1)[C@@H]1C[C@@H]2[C@@H](CC(=O)O2)O1)O
NPC151046	KWILSPRXWBUXIR-IUCAKERBSA-N	n.a.	n.a.	n.a.	150.07	-1.916	1.784	1.847	2.0	1.0	32.76	1.0	1.0	InChI=1S/C9H10O2/c1-8-9(11-8)6-4-2-3-5-7-10/h8-10H,5,7H2,1H3/t8-,9-/m0/s1	KWILSPRXWBUXIR-IUCAKERBSA-N	C[C@H]1[C@H](C#CC#CCCO)O1
NPC151054	HPKUXNWLHMGFBZ-UHFFFAOYSA-N	n.a.	n.a.	5319300	764.22	-2.879	0.026	0.874	19.0	8.0	279.05	10.0	6.0	InChI=1S/C11H18O/c1-8-7-12-11(3)6-4-5-10(8)9(11)2/h8,10H,2,4-7H2,1,3H3	HPKUXNWLHMGFBZ-UHFFFAOYSA-N	CC1COC2(C)CCCC1C2=C
NPC15106	YPFUORWOJTXNAK-QVHKTLOISA-N	n.a.	n.a.	n.a.	285.19	-2.503	1.123	1.311	5.0	2.0	70.0	6.0	2.0	InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)20-14(18)9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13-,15-/m1/s1	YPFUORWOJTXNAK-QVHKTLOISA-N	CC(C)[C@@]([C@@H](C)O)(O)OC(=O)C[C@@H]1CCN2CCC[C@H]12
NPC15107	QZSGXTWOHIPKTE-LREJFELKSA-M	n.a.	n.a.	n.a.	482.05	-0.485	-1.879	-2.164	12.0	5.0	189.28	12.0	1.0	InChI=1S/C13H28AsO12P/c1-14(2,20)3-10-11(18)12(19)13(26-10)23-5-9(17)7-25-27(21,22)24-6-8(16)4-15/h8-13,15-19H,3-7H2,1-2H3,(H,21,22)/p-1/t8-,9+,10-,11-,12-,13-/m1/s1	QZSGXTWOHIPKTE-LREJFELKSA-M	C[As](=O)(C)C[C@@H]1[C@H]([C@H]([C@H](OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O)O)O1)O)O
NPC151071	WSCIOJNUJRINER-LASHMREHSA-N	n.a.	n.a.	n.a.	304.24	-4.489	4.164	5.344	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H32O2/c1-13(2)7-6-12-20(5,22)17-11-9-14(3)16-10-8-15(4)18(16)19(17)21/h7-8,16-19,21-22H,3,6,9-12H2,1-2,4-5H3/t16-,17-,18-,19-,20-/m1/s1	WSCIOJNUJRINER-LASHMREHSA-N	CC(=CCC[C@](C)([C@@H]1CCC(=C)[C@H]2CC=C(C)[C@H]2[C@@H]1O)O)C
NPC151079	NUXDOXKWHHKVSD-AYUDPNNTSA-N	n.a.	n.a.	101030299	628.16	-2.223	-0.318	-1.334	17.0	11.0	285.75	7.0	5.0	InChI=1S/C27H32O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,24+,25-,26+,27+/m1/s1	NUXDOXKWHHKVSD-AYUDPNNTSA-N	c1cc(c(cc1[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC15109	Epsilon-Viniferin	5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol	CHEMBL1224875	5281728	454.14	-4.01	4.082	4.974	6.0	5.0	110.38	4.0	5.0	InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1	FQWLMRXWKZGLFI-YVYUXZJTSA-N	Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O
NPC151090	ZQWDXANAMYNNIP-KJORUNKISA-N	n.a.	n.a.	n.a.	364.19	-3.317	0.944	1.705	6.0	4.0	107.22	0.0	6.0	InChI=1S/C47H80O20/c1-18(2)41(67-45-40(60)42(63-21(5)49)33(53)20(4)62-45)29(52)12-19(3)32-28(51)15-25-23-14-27(50)26-13-22(8-10-46(26,6)24(23)9-11-47(25,32)7)64-44-39(59)37(57)35(55)31(66-44)17-61-43-38(58)36(56)34(54)30(16-48)65-43/h18-20,22-45,48,50-60H,8-17H2,1-7H3/t19-,20-,22+,23-,24+,25+,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1	ZQWDXANAMYNNIP-KJORUNKISA-N	CC(C)[C@@H]([C@@H](C[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3C[C@H]([C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)OC(=O)C)O
NPC151093	10-Acetoxyvaltrathydrin	[(1S,6S,7R,7aS)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate	CHEMBL560641	45267117	482.22	-3.945	1.91	2.962	10.0	1.0	134.66	14.0	2.0	InChI=1S/C24H34O10/c1-13(2)7-20(27)33-19-9-18-17(10-30-15(5)25)11-31-23(34-21(28)8-14(3)4)22(18)24(19,29)12-32-16(6)26/h9,11,13-14,19,22-23,29H,7-8,10,12H2,1-6H3/t19-,22+,23-,24+/m0/s1	UPWQTFMGRAGKCN-GMHONNGPSA-N	CC(C)CC(=O)O[C@H]1C=C2C(=CO[C@H]([C@@H]2[C@]1(COC(=O)C)O)OC(=O)CC(C)C)COC(=O)C
NPC151106	AXZMIAQIIFBOLT-KXQNOTADSA-N	n.a.	n.a.	11432415	522.17	-3.235	0.707	0.997	12.0	6.0	184.6	10.0	4.0	InChI=1S/C25H30O12/c26-10-14-6-8-16(9-7-14)35-23-20(19(29)18(28)17(11-27)36-23)37-24-21(30)25(32,13-34-24)12-33-22(31)15-4-2-1-3-5-15/h1-9,17-21,23-24,26-30,32H,10-13H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1	AXZMIAQIIFBOLT-KXQNOTADSA-N	c1ccc(cc1)C(=O)OC[C@]1(CO[C@H]([C@@H]1O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccc(cc1)CO)O)O)O
NPC151110	QSTBHNPMHXYCII-KJCIHCEPSA-N	n.a.	n.a.	21669942	386.33	-4.1	2.741	2.918	3.0	3.0	44.29	3.0	5.0	InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1	QSTBHNPMHXYCII-KJCIHCEPSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@H]([C@@H](C)O[C@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O)O)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)/C=C/c1ccc(cc1)OC)O)O)O
NPC151111	JBFPDABFNHGRIT-LQLLHXFESA-N	n.a.	n.a.	n.a.	313.19	-1.648	1.345	0.968	6.0	3.0	90.23	7.0	2.0	InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)19)15(20)22-13-6-8-17-7-5-12(9-18)14(13)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10-,11-,13+,14+,16-/m0/s1	JBFPDABFNHGRIT-LQLLHXFESA-N	CC[C@H](C)[C@]([C@H](C)O)(C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12)O
NPC151112	LSMKTLJKBSXMMR-WLKGHKDFSA-N	n.a.	n.a.	10169367	756.19	-4.854	0.956	2.162	18.0	10.0	295.73	10.0	6.0	InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1	LSMKTLJKBSXMMR-WLKGHKDFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(cc2)O)O1)O)O)O)O)O
NPC151113	Demethylencecalin	1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone	CHEMBL443462	100768	218.09	-3.236	3.262	3.473	3.0	1.0	46.53	1.0	2.0	InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3	SVUVYHFYZBCYRF-UHFFFAOYSA-N	CC(=O)c1cc2C=CC(C)(C)Oc2cc1O
NPC151140	(S)-2-Methylbutanoate	(2S)-2-methylbutanoic acid	CHEMBL1162482	448893	102.07	-0.35	2.241	1.269	2.0	1.0	37.3	2.0	0.0	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1	WLAMNBDJUVNPJU-BYPYZUCNSA-N	CC[C@H](C)C(=O)O
NPC151143	ZDLBOZNAOGGREF-YRQNITAISA-N	n.a.	n.a.	n.a.	362.14	-2.864	0.875	0.661	7.0	5.0	119.61	5.0	3.0	InChI=1S/C19H22O7/c1-25-17-7-11(3-5-15(17)22)19-12(8-20)13(9-26-19)18(24)10-2-4-14(21)16(23)6-10/h2-7,12-13,18-24H,8-9H2,1H3/t12-,13+,18-,19+/m0/s1	ZDLBOZNAOGGREF-YRQNITAISA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO)[C@@H](CO1)[C@H](c1ccc(c(c1)O)O)O
NPC151167	Tsaokoarylone	(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one	CHEMBL475821	24901215	324.14	-3.84	3.493	3.261	4.0	2.0	66.76	7.0	2.0	InChI=1S/C20H20O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h2-5,7-9,11-14,22-23H,6,10H2,1H3/b4-2+,5-3+	VJBQUBGTUNBGDY-ZUVMSYQZSA-N	COc1cc(/C=C/C=C/C(=O)CCc2ccc(cc2)O)ccc1O
NPC15118	WXOQEHYPPLFAFZ-UHFFFAOYSA-N	n.a.	n.a.	11659941	330.11	-4.147	2.56	2.224	6.0	1.0	74.22	4.0	3.0	InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,17-18,20H,1-3H3	WXOQEHYPPLFAFZ-UHFFFAOYSA-N	COc1ccc(cc1)C1C(C(=O)c2c(cc(cc2O1)OC)OC)O
NPC151199	QASFUMOKHFSJGL-RPLSWXPTSA-N	n.a.	n.a.	n.a.	411.31	-5.52	4.358	5.194	3.0	2.0	41.49	0.0	6.0	InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19+,20-,21-,23-,24+,25-,26-,27-/m0/s1	QASFUMOKHFSJGL-RPLSWXPTSA-N	C[C@H]1C[C@@H]2[C@H]([C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](CC[C@]6(C)[C@H]5CC4=C3C)O)O2)NC1
NPC151210	LMWMSKRQOYZVFO-SWBAOWADSA-N	n.a.	n.a.	5318459	518.21	-4.578	2.728	2.702	9.0	6.0	144.27	12.0	4.0	InChI=1S/C29H30N2O7/c1-37-26-14-19(5-10-25(26)34)29(36)27(17-32)38-22-8-9-24-23(15-22)20(16-31-24)12-13-30-28(35)11-4-18-2-6-21(33)7-3-18/h2-11,14-16,27,29,31-34,36H,12-13,17H2,1H3,(H,30,35)/b11-4+/t27-,29+/m0/s1	LMWMSKRQOYZVFO-SWBAOWADSA-N	COc1cc(ccc1O)[C@H]([C@H](CO)Oc1ccc2c(c1)c(CCN=C(/C=C/c1ccc(cc1)O)O)c[nH]2)O
NPC151214	Cumingianoside A	n.a.	CHEMBL451574	10439987	738.46	-3.654	3.069	3.127	12.0	6.0	192.44	12.0	6.0	InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1	LWBFDADHSVYUPS-VAEWVCEVSA-N	CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1([C@@H]2CC[C@@]23[C@]1(CC[C@H]3[C@H](C[C@H]([C@@H](C(O)(C)C)O)O)C)C2)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)C
NPC151216	YDVRXNFFGISMAW-FMUZAGKOSA-N	n.a.	CHEMBL448215	24813121	584.37	-5.305	4.576	6.72	7.0	2.0	110.13	14.0	4.0	InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(36)42-34-19-24(5)35(40)26(29(34)32(34,6)7)18-25(21-41-31(38)22(3)9-2)20-33(39)27(35)17-23(4)30(33)37/h9,17-18,24,26-27,29,39-40H,8,10-16,19-21H2,1-7H3/b22-9+/t24-,26+,27-,29-,33-,34+,35-/m1/s1	YDVRXNFFGISMAW-FMUZAGKOSA-N	CCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@@H](C=C(C[C@]4([C@H]3C=C(C)C4=O)O)COC(=O)/C(=C/C)/C)[C@@H]1C2(C)C)O
NPC151220	MIXHWJJKSJFGCZ-UHFFFAOYSA-N	n.a.	n.a.	12314461	404.16	-4.128	4.358	5.926	5.0	1.0	76.74	4.0	4.0	InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)16-11-12-25(3,4)30-23(16)19-17(13-18(26)29-24(19)20)15-9-7-6-8-10-15/h6-14,28H,5H2,1-4H3	MIXHWJJKSJFGCZ-UHFFFAOYSA-N	CCC(C)C(=O)c1c(c2C=CC(C)(C)Oc2c2c(cc(=O)oc12)c1ccccc1)O
NPC151224	4-O-Methylsappanol	(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol	CHEMBL477780	13888973	318.11	-3.22	2.116	1.921	6.0	4.0	99.38	3.0	3.0	InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17+/m0/s1	HHDPKXQKOWHDNA-DLBZAZTESA-N	CO[C@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(c(c1)O)O)O
NPC151228	PDQLBZJQPLHGHY-UBIZHFCBSA-N	n.a.	n.a.	10331606	234.16	-3.723	3.332	3.773	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9-10,12-13H,4-5,7-8H2,1-3H3/t9-,10+,12+,13-,15-/m0/s1	PDQLBZJQPLHGHY-UBIZHFCBSA-N	C[C@H]1CCC=C2CC[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@@]12C
NPC151242	RCPAZWISSAVDEA-UHFFFAOYSA-N	n.a.	n.a.	688305	655.78	-3.666	2.4	3.722	7.0	3.0	100.38	6.0	3.0	InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2	RCPAZWISSAVDEA-UHFFFAOYSA-N	c1c(C=O)c(c(cc1Br)Br)N
NPC151243	RYOCGBKLTMGWME-DKXPKDADSA-N	n.a.	n.a.	n.a.	400.95	-4.86	1.754	1.417	6.0	3.0	75.65	0.0	4.0	InChI=1S/C34H32O7/c1-21(2)14-16-25-32(38)31(27(35)18-22(3)20-40-28(36)17-15-23-10-6-4-7-11-23)33(39)30-26(19-29(37)41-34(25)30)24-12-8-5-9-13-24/h4-15,17,19,22,38-39H,16,18,20H2,1-3H3/b17-15+/t22-/m0/s1	RYOCGBKLTMGWME-DKXPKDADSA-N	CC(=CCc1c(c(C(=O)C[C@H](C)COC(=O)/C=C/c2ccccc2)c(c2c(cc(=O)oc12)c1ccccc1)O)O)C
NPC151250	UWHZIFQPPBDJPM-UHFFFAOYSA-N	n.a.	n.a.	122325	282.26	-5.559	3.549	7.131	2.0	1.0	37.3	15.0	0.0	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)	UWHZIFQPPBDJPM-UHFFFAOYSA-N	CCCCCCC=CCCCCCCCCCC(=O)O
NPC151251	JXMYPXXVMMCMHX-UAJUDQHZSA-N	n.a.	n.a.	n.a.	300.21	-5.632	4.389	5.81	2.0	0.0	25.67	1.0	3.0	InChI=1S/C20H28O2/c1-14(2)17-7-5-15(3)11-18-12-16(13-21-18)6-8-19-20(4,22-19)10-9-17/h5,12-13,17,19H,1,6-11H2,2-4H3/b15-5+/t17-,19+,20+/m1/s1	JXMYPXXVMMCMHX-UAJUDQHZSA-N	C=C(C)[C@@H]1C/C=C(\C)/Cc2cc(CC[C@H]3[C@](C)(CC1)O3)co2
NPC151252	KPUUTJSVCSKVTL-IKPXPERLSA-N	n.a.	n.a.	n.a.	543.21	-2.869	1.615	3.697	11.0	7.0	180.38	4.0	5.0	InChI=1S/C28H33NO10/c1-5-28(37)10-17(39-18-9-14(29(3)4)23(32)11(2)38-18)12-8-13-19(25(34)20(12)27(28)36)26(35)22-16(31)7-6-15(30)21(22)24(13)33/h6-8,11,14,17-18,23,27,30-32,34,36-37H,5,9-10H2,1-4H3/t11-,14-,17+,18-,23-,27-,28-/m1/s1	KPUUTJSVCSKVTL-IKPXPERLSA-N	CC[C@]1(C[C@@H](c2cc3c(c(c2[C@H]1O)O)C(=O)c1c(ccc(c1C3=O)O)O)O[C@@H]1C[C@H]([C@@H]([C@@H](C)O1)O)N(C)C)O
NPC151267	MBABCNBNDNGODA-WIGKUCHRSA-N	n.a.	n.a.	5352043	622.48	-5.88	4.988	9.01	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33?,34?,35-,36-/m0/s1	MBABCNBNDNGODA-WIGKUCHRSA-N	CCCCCCCCCC[C@@H](C1CC[C@@H]([C@@H]2CCC([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O)O)O2)O1)O
NPC151273	YGPVLXJHRFZYJJ-UHFFFAOYSA-N	n.a.	n.a.	28458	156.19	-5.449	5.209	5.538	0.0	0.0	0.0	6.0	0.0	InChI=1S/C11H24/c1-5-10(3)8-7-9-11(4)6-2/h10-11H,5-9H2,1-4H3	YGPVLXJHRFZYJJ-UHFFFAOYSA-N	CCC(C)CCCC(C)CC
NPC151286	DARLMVMUSMRSIS-KZQGYNQESA-N	n.a.	n.a.	14432587	328.2	-5.052	4.772	4.931	3.0	0.0	43.35	11.0	2.0	InChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-/m1/s1	DARLMVMUSMRSIS-KZQGYNQESA-N	C/C(=C\CCc1ccoc1)/CC(=O)C[C@H](C)CCCc1ccoc1
NPC151297	AVXZCQUJHUWUHY-JOIPDBNZSA-N	n.a.	n.a.	14215566	390.35	-2.258	4.729	7.43	2.0	1.0	37.3	21.0	0.0	InChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23-25H2,1H3,(H,27,28)/b8-7+,18-17-,22-21-	AVXZCQUJHUWUHY-JOIPDBNZSA-N	CCCCCC/C=C/CCCCCCCC/C=C\CC/C=C\CCCC(=O)O
NPC1513	AQSSUGKCWXLUFO-VLUICMSQSA-N	n.a.	n.a.	n.a.	382.27	-3.611	2.815	2.416	5.0	3.0	86.99	9.0	2.0	InChI=1S/C22H38O5/c1-15(9-11-23)8-10-21(3)18(14-27-16(2)25)12-20(26)22(4)17(13-24)6-5-7-19(21)22/h6,15,18-20,23-24,26H,5,7-14H2,1-4H3/t15-,18-,19+,20-,21-,22-/m0/s1	AQSSUGKCWXLUFO-VLUICMSQSA-N	C[C@@H](CC[C@@]1(C)[C@@H](C[C@@H]([C@@]2(C)C(=CCC[C@H]12)CO)O)COC(=O)C)CCO
NPC15130	IDNSKTMYRFNECX-UHFFFAOYSA-N	n.a.	CHEMBL3706849	n.a.	418.16	-0.923	-1.934	2.311	8.0	0.0	136.56	5.0	2.0	InChI=1S/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h27-30H,7-8H2,1-6H3	IDNSKTMYRFNECX-UHFFFAOYSA-N	CCC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O)(C)C
NPC151327	LHFKHAVGGJJQFF-JRNWQWJGSA-N	n.a.	n.a.	46870578	263.19	-2.15	1.226	1.753	3.0	2.0	49.33	9.0	0.0	InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+	LHFKHAVGGJJQFF-JRNWQWJGSA-N	C/C=C\C=C\C=C/CC/C=C/C(=NCC(C)(C)O)O
NPC151328	DMDPGBWTAWPKOU-SNAWJCMRSA-N	n.a.	n.a.	n.a.	386.23	-2.182	-0.745	-0.354	7.0	7.0	141.61	0.0	4.0	InChI=1S/C21H16O8/c1-10-6-19(25)15(20(26)27)8-12(10)21(28)29-5-4-11-7-13-14(9-18(11)24)17(23)3-2-16(13)22/h2-9,22-25H,1H3,(H,26,27)/b5-4+	DMDPGBWTAWPKOU-SNAWJCMRSA-N	Cc1cc(c(cc1C(=O)O/C=C/c1cc2c(cc1O)c(ccc2O)O)C(=O)O)O
NPC151330	RHBOHEXDGUVIIY-ZLDLUXBVSA-N	n.a.	n.a.	10263440	234.16	-3.219	2.185	2.957	2.0	1.0	37.3	0.0	2.0	InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15+/m1/s1	RHBOHEXDGUVIIY-ZLDLUXBVSA-N	CC(=C1C[C@H]2[C@H](CC[C@]2(C)O)C(=CC1=O)C)C
NPC151345	IYPLTVKTLDQUGG-UHFFFAOYSA-N	n.a.	n.a.	22170	166.17	-5.745	4.121	5.823	0.0	0.0	0.0	9.0	0.0	InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-12H2	IYPLTVKTLDQUGG-UHFFFAOYSA-N	C=CCCCCCCCCC=C
NPC151364	GPHSJPVUEZFIDE-HXYJBRFRSA-N	n.a.	n.a.	n.a.	398.19	-1.547	-0.535	0.554	8.0	5.0	136.68	3.0	4.0	InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11+,13+,14-,15+,16+,17-,18+,20-/m1/s1	GPHSJPVUEZFIDE-HXYJBRFRSA-N	C[C@@H]1C[C@]2(C=C(C)C3(CC3)[C@](C)([C@@H]2C1=O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC151379	PADNECYMNLPKRN-HAIONMGCSA-N	n.a.	n.a.	12302290	504.35	-3.835	2.859	2.626	6.0	5.0	118.22	2.0	5.0	InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1	PADNECYMNLPKRN-HAIONMGCSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]2(CO)[C@H]([C@@H]1O)O)O)O
NPC151389	BVVFRHKBULZQCQ-KWMXJCMHSA-N	n.a.	n.a.	5491512	414.39	-6.8	7.489	8.56	1.0	0.0	17.07	6.0	4.0	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-22,24-27H,7-18H2,1-6H3/t20-,21-,22+,24+,25-,26+,27+,28+,29-/m1/s1	BVVFRHKBULZQCQ-KWMXJCMHSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
NPC151392	NVKMBKHFCUAPIJ-XROMYFKOSA-N	n.a.	n.a.	5317547	250.05	-2.489	0.476	1.144	6.0	1.0	85.97	3.0	2.0	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)21(38)12-22(42-4)34-20-13-32(40)23(43-5)14-33(46-17(2)36,25(28(34)35)26(44-6)27(31)34)24(20)29(32)45-30(39)18-8-10-19(37)11-9-18/h8-11,20-29,37-38,40H,7,12-16H2,1-6H3/t20-,21?,22?,23+,24-,25?,26?,27-,28?,29-,31+,32+,33-,34?/m1/s1	NVKMBKHFCUAPIJ-XROMYFKOSA-N	CCN1C[C@]2(COC)C(CC(C34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6OC(=O)c5ccc(cc5)O)(C(C([C@H]23)OC)C14)OC(=O)C)OC)O)OC)O
NPC151393	HMVNDOFAGCGZSA-OPHIHEFFSA-N	n.a.	CHEMBL129202	5318352	492.24	-3.76	1.838	2.03	9.0	2.0	136.43	6.0	3.0	InChI=1S/C26H36O9/c1-12-17(30)9-10-25(8)20(12)22(34-15(4)28)26(32)11-18(31)13(2)19(24(26,6)7)21(33-14(3)27)23(25)35-16(5)29/h17,20-23,30,32H,1,9-11H2,2-8H3/t17-,20-,21+,22-,23-,25+,26+/m0/s1	HMVNDOFAGCGZSA-OPHIHEFFSA-N	CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)CC[C@@H](C(=C)[C@H]2[C@@H]([C@]2(C(C1=C(C)C(=O)C2)(C)C)O)OC(=O)C)O
NPC151395	WSGNACAVADSXNC-LBPRGKRZSA-N	n.a.	n.a.	102002698	317.13	-3.417	3.28	3.092	6.0	1.0	70.04	5.0	3.0	InChI=1S/C17H19NO5/c1-9(2)12(19)7-11-15(20-3)10-5-6-13-16(23-8-22-13)14(10)18-17(11)21-4/h5-6,12,19H,1,7-8H2,2-4H3/t12-/m0/s1	WSGNACAVADSXNC-LBPRGKRZSA-N	C=C(C)[C@H](Cc1c(c2ccc3c(c2nc1OC)OCO3)OC)O
NPC151397	SENAVQJHBYGFIW-RNDQQCMWSA-N	n.a.	n.a.	78358511	613.33	-4.204	2.379	2.379	10.0	1.0	112.99	11.0	7.0	InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3/t21-,22+,23+,24-,25?,26+,27-,28?,29-,31+,32+,33-,34?/m1/s1	SENAVQJHBYGFIW-RNDQQCMWSA-N	CCN1C[C@@]2(CC[C@@H](C34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6OC(=O)c5ccccc5)(C([C@@H]([C@H]23)OC)C14)OC(=O)C)OC)O)OC)COC
NPC151403	Squamotacin	(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one	CHEMBL64008	9960733	622.48	-6.591	4.947	9.314	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1	GXZZLWVQYXFTJE-LUVUIASKSA-N	CCCCCCCCCCCC[C@@H]([C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O)O)O2)O1)O
NPC151405	1,7-Diphenyl-4-En-3-Heptanone	(E)-1,7-diphenylhept-4-en-3-one	CHEMBL240484	5316932	264.15	-4.997	4.006	4.32	1.0	0.0	17.07	7.0	2.0	InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+	UDNMYDZHPMNIEQ-RIYZIHGNSA-N	O=C(CCc1ccccc1)/C=C/CCc1ccccc1
NPC151420	HXJHQEWSHQXRPH-ZFRZLUBXSA-N	n.a.	n.a.	6916253	274.2	-2.365	2.625	2.812	3.0	0.0	32.67	0.0	4.0	InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12-,13-,17+/m1/s1	HXJHQEWSHQXRPH-ZFRZLUBXSA-N	C[C@@H]1C[C@@H]2CC3=C(CCC(=N3)O)[C@]3(C1)[C@@H]2CCCN3C
NPC151423	Peperomin B	(3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one	CHEMBL559875	14541875	430.16	-4.624	3.285	2.995	8.0	0.0	81.68	7.0	4.0	InChI=1S/C23H26O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,12,15,20H,10-11H2,1-5H3/t12-,15+,20-/m0/s1	BKBNELRCROXDSH-VHPWJVAPSA-N	COc1cc(cc(c1OC)OC)[C@H]([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2
NPC151425	Forsythialan B	(3,4-dimethoxyphenyl)-[(3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone	CHEMBL404194	44453332	388.15	-4.078	2.29	2.168	7.0	2.0	94.45	7.0	3.0	InChI=1S/C21H24O7/c1-25-15-7-13(6-14(23)9-15)21-16(10-22)17(11-28-21)20(24)12-4-5-18(26-2)19(8-12)27-3/h4-9,16-17,21-23H,10-11H2,1-3H3/t16-,17-,21+/m0/s1	KTIPQHCMSXAIBC-XGHQBKJUSA-N	COc1cc(O)cc(c1)[C@H]1OC[C@@H]([C@@H]1CO)C(=O)c1ccc(c(c1)OC)OC
NPC151428	FZBIESPTFIVNEJ-UHFFFAOYSA-N	n.a.	n.a.	14833269	228.17	-3.837	3.536	4.01	3.0	0.0	38.83	11.0	1.0	InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-13(14)16-11-12-10-15-12/h12H,2-11H2,1H3	FZBIESPTFIVNEJ-UHFFFAOYSA-N	CCCCCCCCCC(=O)OCC1CO1
NPC151439	DKYUOVZWPPEAEF-OSFCABJXSA-N	n.a.	n.a.	n.a.	876.77	-3.499	8.117	12.794	2.0	0.0	26.3	36.0	0.0	InChI=1S/C62H100O2/c1-50(2)26-15-27-51(3)28-16-29-52(4)30-17-31-53(5)32-18-33-54(6)34-19-35-55(7)36-20-37-56(8)38-21-39-57(9)40-22-41-58(10)42-23-43-59(11)44-24-45-60(12)46-25-47-61(13)48-49-64-62(14)63/h26,28,30,32,34,36,38,40,42,44,46,48H,15-25,27,29,31,33,35,37,39,41,43,45,47,49H2,1-14H3/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-,61-48-	DKYUOVZWPPEAEF-OSFCABJXSA-N	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
NPC151442	JNDRXTWHKAHQRQ-FHWLQOOXSA-N	n.a.	n.a.	n.a.	298.19	-5.367	4.563	5.899	2.0	0.0	26.3	5.0	2.0	InChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(20(21)22-4)19(17)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3/t17-,18-,19-/m0/s1	JNDRXTWHKAHQRQ-FHWLQOOXSA-N	CC(=CC[C@H]1C(=CC[C@@H]([C@H]1c1ccccc1)C(=O)OC)C)C
NPC151445	JAFIYHIDNOYHEK-ZGNBOTOMSA-N	n.a.	n.a.	42620240	592.49	-7.635	6.563	9.322	3.0	1.0	46.53	4.0	8.0	InChI=1S/C40H64O3/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33(41)43-25-40(42)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-32,42H,7-25H2,1-6H3/t26?,27?,28?,29-,30-,31?,32?,36-,37-,38?,39?,40-/m1/s1	JAFIYHIDNOYHEK-ZGNBOTOMSA-N	CC1(C)CCC[C@]2(C)[C@@H]1CCC13CC(CCC23)C(C1)C(=O)OC[C@@]1(CC23CC[C@@H]4C(C)(C)CCC[C@@]4(C)C3CCC1C2)O
NPC151447	FHIYBTOOLROABN-YMLQNWNPSA-N	n.a.	n.a.	5318135	626.11	-4.427	-0.225	-1.234	18.0	10.0	299.64	6.0	6.0	InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2/t9-,10-,14-,15-,17+,18+,19-,20-,25-,26-/m1/s1	FHIYBTOOLROABN-YMLQNWNPSA-N	c1c2c3c4c(cc(c(c4oc2=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O2)O)O)O)c(=O)oc3c(c1O)O
NPC151448	VANKKSQGXZVRPU-ZQOHHXMISA-N	n.a.	n.a.	n.a.	1034.53	-2.775	2.282	2.19	22.0	12.0	335.06	11.0	10.0	InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-44-39(61)37(59)41(31(17-53)68-44)69-46-40(62)42(35(57)30(16-52)67-46)70-47-43(33(55)27(54)19-63-47)71-45-38(60)36(58)34(56)29(15-51)66-45/h20-47,51-62H,5-19H2,1-4H3/t20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44+,45-,46-,47-,48-,49-,50-/m1/s1	VANKKSQGXZVRPU-ZQOHHXMISA-N	C[C@@H]1CC[C@@]2([C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](CC[C@@]6(C)[C@H]5CC[C@@]34C)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O)O)O)O2)OC1
NPC151453	IPCSVZSSVZVIGE-UHFFFAOYSA-M	n.a.	n.a.	504166	256.24	-5.223	3.235	6.732	2.0	1.0	37.3	14.0	0.0	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1	IPCSVZSSVZVIGE-UHFFFAOYSA-M	CCCCCCCCCCCCCCCC(=O)[O-]
NPC151458	OZUKTRBFYMRXCB-KONPFOQFSA-N	n.a.	n.a.	n.a.	1308.6	-2.386	0.46	0.072	30.0	16.0	476.42	17.0	10.0	InChI=1S/C61H96O30/c1-23-34(68)45(84-25(3)65)47(89-50-43(77)40(74)44(24(2)83-50)87-49-41(75)35(69)29(67)21-81-49)53(82-23)91-55(80)60-14-13-56(4,5)17-27(60)26-9-10-32-57(6)18-28(66)48(59(8,54(78)79)33(57)11-12-58(32,7)61(26,22-64)16-15-60)90-52-46(39(73)37(71)31(20-63)86-52)88-51-42(76)38(72)36(70)30(19-62)85-51/h9,23-24,27-53,62-64,66-77H,10-22H2,1-8H3,(H,78,79)/t23-,24+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,57-,58-,59+,60+,61+/m1/s1	OZUKTRBFYMRXCB-KONPFOQFSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)OC(=O)C)O
NPC15146	AZYMBMMJXFSRCY-YRDWWHKTSA-N	n.a.	n.a.	11968929	782.45	-3.484	0.29	0.863	14.0	10.0	247.06	11.0	6.0	InChI=1S/C41H66O14/c1-21-30(48)32(50)33(51)34(54-21)55-29-10-11-37(3)26(38(29,4)19-43)9-12-39(5)27(37)8-7-22-23-15-36(2,35(52)53-18-25(46)31(49)24(45)17-42)13-14-41(23,20-44)28(47)16-40(22,39)6/h7-8,21,24-34,42-51H,9-20H2,1-6H3/t21-,24?,25?,26?,27?,28+,29-,30+,31?,32+,33+,34-,36-,37-,38-,39+,40+,41+/m0/s1	AZYMBMMJXFSRCY-YRDWWHKTSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C=CC2=C4C[C@](C)(CC[C@]4(CO)[C@@H](C[C@@]32C)O)C(=O)OCC(C(C(CO)O)O)O)[C@]1(C)CO)O)O)O
NPC151470	4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one	4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one	CHEMBL609673	4425	327.15	-2.252	1.046	1.789	5.0	2.0	70.0	2.0	5.0	InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2	UZHSEJADLWPNLE-UHFFFAOYSA-N	C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O
NPC151474	MIKRORKCMXNOCX-DYNSHIFESA-N	n.a.	CHEMBL1213878	16146159	1152.25	-4.436	1.675	5.194	24.0	19.0	430.52	6.0	13.0	InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44-,45+,46-,51-,52-,53-,54-,55-,59-,60+/m1/s1	MIKRORKCMXNOCX-DYNSHIFESA-N	Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)c2[C@@H]([C@@H](O)[C@H](Oc2c2c1O[C@@]1(Oc3c([C@H]2[C@H]1O)c(O)cc(c3)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
NPC151480	HBIBVIWVUMZFQY-GDIJYADOSA-N	n.a.	n.a.	n.a.	650.22	-3.446	1.464	1.37	15.0	6.0	216.2	9.0	5.0	InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3/t13-,20-,22-,24-,25+,26-,27+,29+,30+,31+/m1/s1	HBIBVIWVUMZFQY-GDIJYADOSA-N	Cc1c(cc(c2c(=O)c(coc12)c1ccc(c(c1)OC)OC)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O)OC
NPC151489	Pyridin-2-Ol	1H-pyridin-2-one	CHEMBL662	8871	95.04	0.728	0.395	-0.037	2.0	1.0	32.86	0.0	1.0	InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)	UBQKCCHYAOITMY-UHFFFAOYSA-N	Oc1ccccn1
NPC151498	JTQKJWYDOXYYBH-UHFFFAOYSA-N	n.a.	n.a.	348846	228.14	-2.638	2.463	2.39	4.0	0.0	52.6	4.0	1.0	InChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3	JTQKJWYDOXYYBH-UHFFFAOYSA-N	CC1(C)C(CCC1(C)C(=O)OC)C(=O)OC
NPC151500	CQLRUIIRRZYHHS-OMUJUXNISA-N	n.a.	n.a.	71463991	478.11	-3.912	0.539	0.37	12.0	7.0	199.51	5.0	4.0	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19+,22?/m1/s1	CQLRUIIRRZYHHS-OMUJUXNISA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC151502	ITBCLPHXWMCAPJ-YIZWMMSDSA-N	n.a.	n.a.	11969603	208.18	-4.027	3.82	4.534	1.0	1.0	20.23	0.0	2.0	InChI=1S/C14H24O/c1-13(2)9-6-10-14(3,15)12-8-5-4-7-11(12)13/h4,7,11-12,15H,5-6,8-10H2,1-3H3/t11?,12?,14-/m0/s1	ITBCLPHXWMCAPJ-YIZWMMSDSA-N	CC1(C)CCC[C@@](C)(C2CCC=CC12)O
NPC151511	YHGJHDJZIOYZIR-VWCGWHHUSA-N	n.a.	n.a.	17751015	1044.89	-7.71	7.452	16.32	4.0	0.0	52.6	42.0	2.0	InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-,67-/m0/s1	YHGJHDJZIOYZIR-VWCGWHHUSA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1C=C(C)[C@H](/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)/C)/C)C(C)(C)C1
NPC151514	LNJKRACBMVNDDY-YJDWCWRUSA-N	n.a.	n.a.	15834665	366.2	-2.254	0.763	1.336	6.0	2.0	93.06	1.0	4.0	InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,14,16,21,23H,4-11H2,1-3H3/t12-,14-,16+,17-,18+,19-,20-/m1/s1	LNJKRACBMVNDDY-YJDWCWRUSA-N	C[C@@H]1[C@H](C(=O)[C@H]2[C@](C)(CCC[C@]2(C)[C@]21CC[C@]1(CC(=O)OC1)O2)CO)O
NPC151516	Moudanpioside F	(1R,5S,6R)-6-(hydroxymethyl)-4,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]hept-3-en-2-one	CHEMBL2205293	21631108	344.15	-1.618	-0.864	-1.026	8.0	5.0	136.68	4.0	4.0	InChI=1S/C16H24O8/c1-7-3-9(19)8-4-16(7,15(8,2)6-18)24-14-13(22)12(21)11(20)10(5-17)23-14/h3,8,10-14,17-18,20-22H,4-6H2,1-2H3/t8-,10+,11+,12-,13+,14-,15-,16-/m0/s1	HDRABVWFLVVWRI-VCRUDBCKSA-N	CC1=CC(=O)[C@@H]2C[C@]1([C@@]2(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC151529	ZREVWZNVVDYUMA-KXHDNATJSA-N	n.a.	n.a.	10948335	358.19	-3.95	1.949	1.996	6.0	2.0	71.03	3.0	6.0	InChI=1S/C20H26N2O4/c1-3-19(11-23)14-8-17-20(9-15(21-19)12(14)10-26-17)13-6-4-5-7-16(13)22(25-2)18(20)24/h4-7,12,14-15,17,21,23H,3,8-11H2,1-2H3/t12-,14+,15-,17-,19+,20-/m0/s1	ZREVWZNVVDYUMA-KXHDNATJSA-N	CC[C@@]1(CO)[C@@H]2C[C@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)c1ccccc1N(C4=O)OC
NPC151530	(Z)-Methyl 3-(4-(3,7-Dimethylocta-2,6-Dienyloxy)Phenyl)Acrylate	methyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate	CHEMBL2334420	71720677	314.19	-5.613	4.583	5.472	3.0	0.0	35.53	9.0	1.0	InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10-,17-14+	KSSYIBXTLHIBBX-ICMDQPEBSA-N	CC(=CCC/C(=C/COc1ccc(cc1)/C=C\C(=O)OC)/C)C
NPC151537	2,7-Dihydroxycadalene	1,6-dimethyl-4-propan-2-ylnaphthalene-2,7-diol	CHEMBL2386325	157057	230.13	-3.485	3.773	4.161	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H18O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5-8,16-17H,1-4H3	OKOXDXHTJZNGOM-UHFFFAOYSA-N	CC(C)c1cc(c(C)c2cc(c(C)cc12)O)O
NPC151543	(2S,4As,5R,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-2-Yl]Oxy-4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-5-Hydroxy-4A-(Hydroxymethyl)-2,6A,6B,9,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2-Carboxylic Acid	(2S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid	CHEMBL2088616	70689117	1090.56	-2.998	1.075	0.471	23.0	14.0	374.13	12.0	9.0	InChI=1S/C53H86O23/c1-22-32(58)36(62)39(65)43(70-22)76-42-38(64)34(60)26(19-55)72-46(42)73-27-20-69-45(41(35(27)61)75-44-40(66)37(63)33(59)25(18-54)71-44)74-31-11-12-50(5)28(48(31,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,47(67)68)14-15-53(24,21-56)30(57)17-52(23,51)7/h8,22,24-46,54-66H,9-21H2,1-7H3,(H,67,68)/t22-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1	LQOKWJKICXGHMS-PUCHDDKASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@](C)(CC[C@]4(CO)[C@@H](C[C@@]32C)O)C(=O)O)C1(C)C)O)O)O)O)O
NPC151548	VSFUYBZPSCPTNE-UANOFESBSA-N	n.a.	n.a.	n.a.	414.23	-2.631	0.511	0.117	8.0	5.0	128.84	4.0	4.0	InChI=1S/C21H34O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h8,11-12,14-18,22-26H,4-7,9-10H2,1-3H3/t11-,12+,14+,15-,16+,17+,18+,20-,21-/m1/s1	VSFUYBZPSCPTNE-UANOFESBSA-N	CC(C)([C@@H]1CC[C@@]23CO[C@](C)(CC[C@@H]3O)C2=C1)O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O
NPC151552	PHJNQTHKBYAFSO-YIEJUBFWSA-N	n.a.	n.a.	n.a.	422.35	-6.858	6.538	7.368	1.0	1.0	20.23	7.0	4.0	InChI=1S/C30H46O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11-12,16,21-22,24,26-27,31H,3,7-10,13-15,17-19H2,1-2,4-6H3/t21-,22-,24+,26-,27+,29+,30-/m1/s1	PHJNQTHKBYAFSO-YIEJUBFWSA-N	CCC(=C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)C3=CC[C@]12C)O
NPC151563	LTJZMSTVPKBWKB-XEZGXQPCSA-N	n.a.	n.a.	11968531	800.49	-4.06	3.035	2.632	14.0	10.0	239.22	10.0	6.0	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-14-41(7)28(21)22(45)16-27-39(5)17-23(46)35(38(3,4)26(39)12-15-40(27,41)6)56-37-34(32(50)30(48)25(19-44)54-37)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26?,27?,28?,29-,30-,31+,32+,33-,34-,35?,36+,37+,39?,40?,41?,42?/m1/s1	LTJZMSTVPKBWKB-XEZGXQPCSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3(C)CC(C(C(C)(C)C3CCC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)C
NPC151592	OXDBJKLQCGAPQX-OALUTQOASA-N	n.a.	n.a.	n.a.	326.16	-3.91	2.168	1.979	5.0	1.0	69.97	1.0	4.0	InChI=1S/C19H22N2O3/c1-2-18-9-5-11-21-17(23)12-14(19(18,21)24)13-6-3-4-7-15(13)20-16(22)8-10-18/h3-4,6-7,12,24H,2,5,8-11H2,1H3,(H,20,22)/t18-,19-/m0/s1	OXDBJKLQCGAPQX-OALUTQOASA-N	CC[C@]12CCCN3C(=O)C=C(c4ccccc4N=C(CC1)O)[C@]23O
NPC151593	AXUAMOWYJIVLCI-MXWOMOTOSA-N	n.a.	n.a.	n.a.	528.06	-1.533	-0.414	-0.968	14.0	7.0	233.65	6.0	4.0	InChI=1S/C20H30O4/c1-8-15(4)18(21)23-16(17-19(5,6)24-17)13-14(3)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-11+,15-8-/t16-,17+,20-/m0/s1	AXUAMOWYJIVLCI-MXWOMOTOSA-N	C/C=C(/C)\C(=O)O[C@@H](C/C(=C/C=C/[C@](C)(C=C)O)/C)[C@@H]1C(C)(C)O1
NPC151613	CQPUHIMEOUJAQQ-UHFFFAOYSA-N	n.a.	n.a.	21627706	644.25	-4.861	2.373	1.819	13.0	4.0	163.99	13.0	5.0	InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3	CQPUHIMEOUJAQQ-UHFFFAOYSA-N	COc1cc(cc(c1O)OC)C(C(CO)Oc1c(cc(cc1OC)C1C2COC(c3cc(c(c(c3)OC)O)OC)C2CO1)OC)O
NPC151618	XWBYNODXNDRASJ-SSLNLQFTSA-N	n.a.	n.a.	n.a.	311.1	-1.883	-0.147	-0.32	8.0	6.0	135.4	3.0	3.0	InChI=1S/C14H17NO7/c16-5-8-9(17)10(18)11(19)14(21-8)22-12-6-3-1-2-4-7(6)15-13(12)20/h1-4,8-12,14,16-19H,5H2,(H,15,20)/t8-,9-,10+,11-,12+,14+/m1/s1	XWBYNODXNDRASJ-SSLNLQFTSA-N	c1ccc2c(c1)[C@@H](C(=N2)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC15162	2,6-Dimethyloct-7-En-2-Ol	2,6-dimethyloct-7-en-2-ol	CHEMBL3184487	29096	156.15	-2.326	2.748	2.87	1.0	1.0	20.23	5.0	0.0	InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3	XSNQECSCDATQEL-UHFFFAOYSA-N	C=CC(C)CCCC(C)(C)O
NPC151620	FAMPSKZZVDUYOS-KXWHQPPKSA-N	n.a.	n.a.	6508206	204.19	-4.072	4.076	3.957	0.0	0.0	0.0	0.0	1.0	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10-	FAMPSKZZVDUYOS-KXWHQPPKSA-N	C/C/1=C/CC/C(=C\CC(C)(C)/C=C\C1)/C
NPC151633	YIMATNRWPCRPAU-UHFFFAOYSA-N	n.a.	n.a.	5320809	290.11	-0.712	-2.203	-2.394	9.0	8.0	166.27	8.0	1.0	InChI=1S/C11H18N2O7/c14-3-6(9(18)10(19)7(16)4-15)13-11(20)5-1-2-8(17)12-5/h3,5-7,9-10,15-16,18-19H,1-2,4H2,(H,12,17)(H,13,20)	YIMATNRWPCRPAU-UHFFFAOYSA-N	C1CC(=NC1C(=NC(C=O)C(C(C(CO)O)O)O)O)O
NPC151646	GMTRAJSDPMKWDN-UHFFFAOYSA-N	n.a.	n.a.	45052307	268.07	-3.412	2.925	3.499	4.0	4.0	80.92	1.0	3.0	InChI=1S/C16H12O4/c17-11-4-1-9(2-5-11)13-6-3-10-7-12(18)8-14(19)15(10)16(13)20/h1-2,4-8,17-19H,3H2	GMTRAJSDPMKWDN-UHFFFAOYSA-N	c1cc(ccc1C1=CCc2cc(cc(c2C1=O)O)O)O
NPC151656	Fimbriol B	4-methoxyphenanthrene-2,3,5-triol	CHEMBL254188	23900101	256.07	-3.792	2.966	3.318	4.0	3.0	69.92	1.0	3.0	InChI=1S/C15H12O4/c1-19-15-13-9(7-11(17)14(15)18)6-5-8-3-2-4-10(16)12(8)13/h2-7,16-18H,1H3	XXYVUERYPGSDCY-UHFFFAOYSA-N	COc1c2c(ccc3cccc(c23)O)cc(c1O)O
NPC151663	RCWUFNWXCIKHPC-UHFFFAOYSA-N	n.a.	n.a.	23752	172.12	0.523	-1.306	-1.221	4.0	0.0	40.62	5.0	0.0	InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3	RCWUFNWXCIKHPC-UHFFFAOYSA-N	CN(C)C(=O)CCC(=O)N(C)C
NPC15167	GZXPCBAETDEQAX-YJBOKZPZSA-N	n.a.	n.a.	24970879	416.11	-4.199	1.739	1.629	9.0	2.0	116.82	5.0	4.0	InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1	GZXPCBAETDEQAX-YJBOKZPZSA-N	COc1cc(cc(c1O)OC)[C@H]1[C@H](CO)Oc2c3c(ccc(=O)o3)cc(c2O1)OC
NPC151670	UKXGHOZXFVBGQS-XYTIPOMBSA-N	n.a.	n.a.	n.a.	280.13	-3.732	1.037	1.014	5.0	1.0	76.13	0.0	3.0	InChI=1S/C15H20O5/c1-8-9-4-6-14(2,18)7-5-10(16)15(3)12(20-15)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/b7-5+/t8-,9+,11-,12-,14-,15+/m1/s1	UKXGHOZXFVBGQS-XYTIPOMBSA-N	C[C@@H]1[C@@H]2CC[C@](C)(/C=C/C(=O)[C@@]3(C)[C@@H]([C@@H]2OC1=O)O3)O
NPC151672	WJAMMBNSMBBWAB-GFZIPNKDSA-N	n.a.	n.a.	14167349	468.32	-5.962	4.44	5.203	4.0	1.0	63.6	0.0	6.0	InChI=1S/C32H52O2/c1-20(2)22-10-13-26-30(22,7)18-19-31(8)24-11-12-25-28(4,5)27(34-21(3)33)15-16-29(25,6)23(24)14-17-32(26,31)9/h20,22,25-27H,10-19H2,1-9H3/t22-,25+,26-,27+,29-,30-,31-,32+/m1/s1	WJAMMBNSMBBWAB-GFZIPNKDSA-N	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)OC(=O)C
NPC151675	GCMGJWLOGKSUGX-UHFFFAOYSA-N	n.a.	n.a.	73079472	660.39	-4.218	3.87	3.434	10.0	3.0	136.44	4.0	9.0	InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3	GCMGJWLOGKSUGX-UHFFFAOYSA-N	CC1CC2(C3C(C)(CO2)O3)OC2CC3(C)C4CCC5C(C)(C)C(CCC65CC46CC(C3(C)C12)OC(=O)C)OC1C(C(C(CO1)O)O)O
NPC151686	LPODFQNVLVDWFE-PWPAFYKPSA-N	n.a.	n.a.	44192140	768.41	-3.773	1.962	3.834	12.0	2.0	179.8	9.0	6.0	InChI=1S/C43H60O12/c1-21-23(19-28(44)52-7)11-14-26-31(21)33(47)35(49)37-41(26,4)18-15-27(43(37,6)39(51)54-9)55-29(45)20-24-12-13-25-30(22(24)2)32(46)34(48)36-40(25,3)16-10-17-42(36,5)38(50)53-8/h19-22,25-27,30-33,36-37,46-47H,10-18H2,1-9H3/b23-19+,24-20+/t21-,22-,25-,26-,27-,30-,31-,32+,33+,36+,37+,40+,41+,42-,43-/m0/s1	LPODFQNVLVDWFE-PWPAFYKPSA-N	C[C@H]1/C(=C/C(=O)OC)/CC[C@H]2[C@H]1[C@H](C(=O)[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)C(=O)OC)OC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)[C@H](C(=O)[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)OC)O)O
NPC151695	SYWTYRLIJCHSLJ-QMMMGPOBSA-N	n.a.	n.a.	n.a.	242.09	-4.946	2.74	2.967	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3/t8-/m0/s1	SYWTYRLIJCHSLJ-QMMMGPOBSA-N	Cc1ccc2[C@@H](C)COC3=C(C)C(=O)C(=O)c1c23
NPC151698	LCLKFPZVYYGNMZ-ADLLFVPOSA-N	n.a.	n.a.	n.a.	488.35	-4.695	4.159	4.813	5.0	0.0	61.83	4.0	5.0	InChI=1S/C30H48O5/c1-9-26(3)12-10-13-27(4)21(26)11-14-28(5)22(27)16-24(32)29(6)19-17-34-30(7,33-8)25(19)20(15-23(28)29)35-18(2)31/h19-23,25H,9-17H2,1-8H3/t19-,20-,21+,22-,23-,25-,26-,27-,28+,29+,30+/m0/s1	LCLKFPZVYYGNMZ-ADLLFVPOSA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC(=O)[C@]2(C)[C@H]3CO[C@](C)([C@@H]3[C@H](C[C@@H]12)OC(=O)C)OC
NPC1517	BCGZYQZPALWTAY-NRFANRHFSA-N	n.a.	n.a.	101326868	442.09	-4.08	1.187	2.168	10.0	7.0	177.14	4.0	4.0	InChI=1S/C26H28O6/c1-14(2)6-8-17-23(29)22-20(28)13-21(16-9-7-15(30-5)12-19(16)27)31-25(22)18-10-11-26(3,4)32-24(17)18/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1	BCGZYQZPALWTAY-NRFANRHFSA-N	CC(=CCc1c(c2C(=O)C[C@@H](c3ccc(cc3O)OC)Oc2c2C=CC(C)(C)Oc12)O)C
NPC151703	UPBUMUQEFOPAAY-VCQULIHGSA-N	n.a.	n.a.	101006162	886.38	-2.445	0.759	0.799	20.0	10.0	310.28	19.0	6.0	InChI=1S/C42H62O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-18,21-22,25-36,39-52H,3-14H2,1-2H3/t17?,18?,21-,22-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,39+,40+,41+,42+/m1/s1	UPBUMUQEFOPAAY-VCQULIHGSA-N	CC(CCCC(C)COC(=O)C1=CO[C@H]([C@@H]2C(=C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CCOC(=O)C1=CO[C@H]([C@@H]2C(=C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC151704	HDSAIJZBOBVWLA-GUDVDZBRSA-N	n.a.	CHEMBL153990	9884095	334.08	-3.998	2.98	2.858	5.0	2.0	71.45	0.0	6.0	InChI=1S/C20H14O5/c21-12-7-3-6-11-16(12)17(22)18-19(23-18)20(11)24-13-8-1-4-10-5-2-9-14(25-20)15(10)13/h1-9,17-19,21-22H/t17-,18-,19-/m1/s1	HDSAIJZBOBVWLA-GUDVDZBRSA-N	Oc1cccc2c1[C@@H](O)[C@H]1O[C@H]1C12Oc2cccc3c2c(O1)ccc3
NPC151706	(-)Clausenamide	(3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one	CHEMBL520128	9904294	297.14	-2.074	1.628	1.383	4.0	2.0	60.77	3.0	3.0	InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m1/s1	WGYGSZOQGYRGIP-NCOADZHNSA-N	CN1[C@H]([C@@H](c2ccccc2)[C@@H](C1=O)O)[C@H](c1ccccc1)O
NPC151708	FNUPZOKINFXARH-UHFFFAOYSA-N	n.a.	n.a.	211194	312.3	-7.049	5.013	8.168	2.0	0.0	26.3	17.0	0.0	InChI=1S/C20H40O2/c1-4-7-8-9-10-11-12-13-14-15-18-22-20(21)19(16-5-2)17-6-3/h19H,4-18H2,1-3H3	FNUPZOKINFXARH-UHFFFAOYSA-N	CCCCCCCCCCCCOC(=O)C(CCC)CCC
NPC151709	UCWNYWBKCZSTFW-FSTSJPOJSA-N	n.a.	n.a.	n.a.	286.23	-5.229	4.299	4.841	1.0	0.0	12.53	1.0	2.0	InChI=1S/C20H30O/c1-15(2)18-11-8-16(3)7-6-14-20(5)19(21-20)13-10-17(4)9-12-18/h7,9,12,19H,1,6,8,10-11,13-14H2,2-5H3/b16-7+,17-9+,18-12+/t19-,20+/m1/s1	UCWNYWBKCZSTFW-FSTSJPOJSA-N	C=C(C)/C/1=C/C=C(\C)/CC[C@@H]2[C@](C)(CC/C=C(\C)/CC1)O2
NPC151719	(Z)-Tricos-9-Ene	(Z)-tricos-9-ene	CHEMBL1894305	5365075	322.36	-4.812	5.15	9.911	0.0	0.0	0.0	19.0	0.0	InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17-	IGOWHGRNPLFNDJ-ZPHPHTNESA-N	CCCCCCCC/C=C\CCCCCCCCCCCCC
NPC151740	YYMHTAGTVKFQOP-KZYQMVRLSA-N	n.a.	n.a.	21636378	650.4	-4.146	3.441	3.438	10.0	7.0	177.14	4.0	6.0	InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(23-78-27(3)63)84-50(47(76)43(48)72)80-22-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(4,5)20-29(61)28-10-11-34-57(6)14-13-35(58(7,24-62)33(57)12-15-60(34,9)59(28,8)17-19-61)85-54-49(38(67)30(64)21-79-54)87-52-45(74)41(70)37(66)26(2)82-52/h10,25-26,29-54,62,64-76H,11-24H2,1-9H3/t25-,26-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58-,59+,60+,61-/m0/s1	YYMHTAGTVKFQOP-KZYQMVRLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)O)O)O
NPC151752	XITUOQWHYLFVNO-CHOSYURRSA-N	n.a.	n.a.	6325643	278.21	-0.138	0.278	0.413	3.0	0.0	26.3	1.0	4.0	InChI=1S/C17H28NO2/c1-9(2)12-13-11-7-6-10-8-18(4,5)15(17(10,11)3)14(12)20-16(13)19/h9-15H,6-8H2,1-5H3/q+1/t10-,11?,12?,13?,14+,15?,17?/m0/s1	XITUOQWHYLFVNO-CHOSYURRSA-N	CC(C)C1C2C3CC[C@H]4C[N+](C)(C)C([C@@H]1OC2=O)C34C
NPC151759	CETWDUZRCINIHU-SSDOTTSWSA-N	n.a.	n.a.	6992611	116.12	-1.96	1.347	2.429	1.0	1.0	20.23	4.0	0.0	InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1	CETWDUZRCINIHU-SSDOTTSWSA-N	CCCCC[C@@H](C)O
NPC151770	ODYJJNFWFYUXSS-SOZNHUOKSA-N	n.a.	CHEMBL2380795	13895602	306.15	-3.49	1.929	1.871	5.0	0.0	65.13	2.0	3.0	InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15+,17-/m1/s1	ODYJJNFWFYUXSS-SOZNHUOKSA-N	C/C/1=C\CC[C@]2(C)[C@H]([C@@H]3[C@H](C(=C)C(=O)O3)[C@@H](C1)OC(=O)C)O2
NPC151775	WXYGKQHQSYONAN-SEVDRDMJSA-N	n.a.	n.a.	21633053	1086.58	-5.248	3.485	4.466	19.0	4.0	235.05	17.0	9.0	InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31-,32+,33+,34-,38-,39+,40-,41-,42-,43+,44+,46-,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57-,58+/m0/s1	WXYGKQHQSYONAN-SEVDRDMJSA-N	C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)/C=C/c2ccccc2)O)C1)OC)O
NPC151780	TYSYVCOVDLVELY-UHFFFAOYSA-N	n.a.	n.a.	5318610	342.18	-4.392	4.523	4.892	4.0	2.0	62.83	2.0	4.0	InChI=1S/C21H26O4/c1-11(2)18-17(22)9-16-13(19(18)24-4)5-6-15-14-10-25-20(23)12(14)7-8-21(15,16)3/h9,11,15,22H,5-8,10H2,1-4H3	TYSYVCOVDLVELY-UHFFFAOYSA-N	CC(C)c1c(cc2c(CCC3C4=C(CCC23C)C(=O)OC4)c1OC)O
NPC151781	Hydroxycamptothecin	n.a.	CHEMBL273862	97226	364.11	-4.238	1.327	1.765	7.0	2.0	101.65	1.0	5.0	InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1	HAWSQZCWOQZXHI-FQEVSTJZSA-N	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O
NPC151782	Heptadec-9-Ene-4,6-Diyne-1,8-Diol	(Z,8S)-heptadec-9-en-4,6-diyne-1,8-diol	CHEMBL435827	10753985	262.19	-4.0	3.337	3.851	2.0	2.0	40.46	9.0	0.0	InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1	OZXJUTMPBYVTKB-IFCKCIONSA-N	CCCCCCC/C=C\[C@@H](C#CC#CCCCO)O
NPC151788	YNBJIQXDEGKJLG-BIDBXFDSSA-N	n.a.	n.a.	n.a.	318.22	-3.031	2.615	3.295	3.0	2.0	57.53	0.0	7.0	InChI=1S/C20H30O3/c1-17(2)14-4-5-19-7-11-8-20(23,10-19)12(11)6-15(19)18(14,3)9-13(21)16(17)22/h11-12,14-16,22-23H,4-10H2,1-3H3/t11-,12-,14-,15+,16-,18-,19+,20+/m1/s1	YNBJIQXDEGKJLG-BIDBXFDSSA-N	CC1(C)[C@H]2CC[C@]34C[C@@H]5C[C@](C3)([C@@H]5C[C@H]4[C@]2(C)CC(=O)[C@H]1O)O
NPC15180	HXSMRENEMIEUND-UHFFFAOYSA-N	n.a.	n.a.	6325795	426.31	-6.567	4.913	9.675	3.0	1.0	50.44	17.0	2.0	InChI=1S/C28H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-23-26(30)28-25(29)21-19-22-27(28)31-24/h5-6,19,21-23,29H,2-4,7-18,20H2,1H3	HXSMRENEMIEUND-UHFFFAOYSA-N	CCCCC=CCCCCCCCCCCCCCc1cc(=O)c2c(cccc2o1)O
NPC151808	FJGOEBQRHWKKJH-BONOPNJFSA-N	n.a.	n.a.	n.a.	578.14	-4.464	1.736	3.379	12.0	7.0	207.35	7.0	5.0	InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22-,26-,27+,29+,30-/m0/s1	FJGOEBQRHWKKJH-BONOPNJFSA-N	c1cc(ccc1/C=C/C(=O)O[C@H]1[C@@H]([C@H]([C@H](CO)O[C@@H]1c1c(cc(c2c(=O)cc(c3ccc(cc3)O)oc12)O)O)O)O)O
NPC151818	BJRMCDRHKBUSDR-JURJQQCVSA-N	n.a.	n.a.	15690505	248.14	-4.166	3.172	3.387	3.0	0.0	38.83	0.0	4.0	InChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-13H,1,4-6H2,2-3H3/t8-,9+,10+,11-,12+,13+,15-/m1/s1	BJRMCDRHKBUSDR-JURJQQCVSA-N	C=C1CC[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H]1[C@@]2(C)O1
NPC151827	WYTGDNHDOZPMIW-VBNZEHGJSA-N	n.a.	n.a.	73073	348.15	-4.856	3.674	4.199	5.0	0.0	53.35	2.0	5.0	InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1	WYTGDNHDOZPMIW-VBNZEHGJSA-N	C[C@H]1[C@H]2Cn3ccc4-c(c3C[C@@H]2C(=CO1)C(=O)OC)nc1ccccc41
NPC151837	SOSQBIZNYUDNPG-ZOTFFYTFSA-O	n.a.	n.a.	11968393	611.16	-2.287	-0.26	-0.592	16.0	11.0	270.75	7.0	5.0	InChI=1S/C27H31O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-38H,7-8H2/q+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	SOSQBIZNYUDNPG-ZOTFFYTFSA-O	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O
NPC151843	DUTRRAKUNDUIQG-XFBJGIQASA-N	n.a.	n.a.	n.a.	331.29	-4.785	4.094	4.579	2.0	2.0	32.26	2.0	4.0	InChI=1S/C22H37NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,23-24H,6-13H2,1-4H3/t14-,16-,17+,18+,19+,20+,21-,22+/m0/s1	DUTRRAKUNDUIQG-XFBJGIQASA-N	C[C@@H]([C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O)NC
NPC151844	MWXHPTNZHHMATE-MSNPTKHSSA-N	n.a.	n.a.	102486662	444.4	-6.357	4.866	6.111	2.0	2.0	40.46	4.0	4.0	InChI=1S/C30H52O2/c1-21(2)30(32)12-11-22-27(6,23(30)10-9-19-31)16-18-29(8)24-20-25(3,4)13-14-26(24,5)15-17-28(22,29)7/h22-24,31-32H,1,9-20H2,2-8H3/t22-,23-,24-,26+,27+,28+,29-,30+/m1/s1	MWXHPTNZHHMATE-MSNPTKHSSA-N	C=C(C)[C@]1(CC[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4CC(C)(C)CC[C@@]4(C)CC[C@@]23C)[C@H]1CCCO)O
NPC151847	CRLWWIJCRZSNJO-YEOODCCFSA-N	n.a.	n.a.	n.a.	302.22	-4.762	3.573	3.375	2.0	1.0	37.3	1.0	2.0	InChI=1S/C20H30O2/c1-13(2)16-12-19(22)20(5)11-10-14(3)6-9-18(21)15(4)7-8-17(16)20/h7,10,16-18,21H,1,6,8-9,11-12H2,2-5H3/b14-10+,15-7+/t16-,17+,18-,20-/m1/s1	CRLWWIJCRZSNJO-YEOODCCFSA-N	C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)/CC[C@H](/C(=C/C[C@@H]12)/C)O
NPC151859	ARUXHDLPKVRONO-KFVPNXHBSA-N	n.a.	n.a.	n.a.	580.27	-4.326	3.156	4.511	9.0	0.0	122.27	10.0	4.0	InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3/b18-15+,24-13+/t19-,25-,26+,27+,28-,29+,33+/m0/s1	ARUXHDLPKVRONO-KFVPNXHBSA-N	C/C/1=C\[C@@H]2[C@H](C/C=C(\COC(=O)C)/[C@H]([C@H]3[C@H]([C@@H](C)C[C@@]3(C1=O)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)C2(C)C
NPC151864	KGPMDDCBIHPQHZ-GRJMWHAUSA-N	n.a.	n.a.	101778643	524.15	-2.946	0.36	0.295	13.0	6.0	193.83	7.0	4.0	InChI=1S/C24H28O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,10,15,18,20-21,24-26,28-31H,7-8H2,1-3H3/t10?,15-,18-,20+,21-,24-/m1/s1	KGPMDDCBIHPQHZ-GRJMWHAUSA-N	COc1cc(cc(c1OC)O)C1COc2cc(c(c(c2C1=O)O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC151874	CTEWBRLWRVXKPE-WQWNGQRRSA-N	n.a.	n.a.	n.a.	464.13	-2.816	-0.034	0.164	11.0	6.0	175.37	5.0	4.0	InChI=1S/C22H24O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18-25,27-29H,8H2,1H3/t14-,16-,18+,19-,20-,21+,22-/m0/s1	CTEWBRLWRVXKPE-WQWNGQRRSA-N	COc1cc2c(c(c1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C(=O)[C@@H]([C@@H](c1ccc(cc1)O)O2)O
NPC151875	VRDLGTLMAZPOMK-UHFFFAOYSA-N	n.a.	n.a.	n.a.	404.22	-3.51	2.15	1.322	6.0	4.0	111.13	2.0	5.0	InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3	VRDLGTLMAZPOMK-UHFFFAOYSA-N	CC12CCC3C(CCC4CC(C(CC34C=O)O)O)C2(CCC1C1=CC(=O)OC1)O
NPC151879	ULJUKDKFFCRJPF-GNADVCDUSA-N	n.a.	n.a.	71620321	770.48	-3.809	2.84	3.073	13.0	9.0	218.99	9.0	6.0	InChI=1S/C24H28O9/c1-30-14-5-6-15-12(7-14)3-4-13(16-9-19(31-2)18(26)8-17(15)16)11-32-24-23(29)22(28)21(27)20(10-25)33-24/h4-9,20-29H,3,10-11H2,1-2H3/t20-,21-,22+,23-,24-/m1/s1	ULJUKDKFFCRJPF-GNADVCDUSA-N	COc1ccc2-c3cc(c(cc3C(=CCc2c1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O
NPC151898	FURUXTVZLHCCNA-CQSZACIVSA-N	n.a.	n.a.	928837	256.07	-3.767	2.449	2.541	4.0	2.0	66.76	1.0	3.0	InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m1/s1	FURUXTVZLHCCNA-CQSZACIVSA-N	c1cc(ccc1[C@H]1CC(=O)c2ccc(cc2O1)O)O
NPC151907	AUKMHZZVLPQAOX-CDNFTCFOSA-N	n.a.	n.a.	5460657	378.17	-2.351	0.1	0.616	7.0	4.0	132.13	3.0	4.0	InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1	AUKMHZZVLPQAOX-CDNFTCFOSA-N	C=C1C[C@]23C[C@]1(CC[C@H]2[C@@]1(CCC[C@](C)([C@H]1[C@@H]3C(=O)[O-])C(=O)[O-])C(=O)[O-])O
NPC151919	3,7-Dimethylocta-1,6-Dien-3-Yl 3-Methylbutanoate	3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate	CHEMBL3183593	240119	238.19	-4.835	4.465	4.581	2.0	0.0	26.3	8.0	0.0	InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3	WCDGWAIZRYMVOW-UHFFFAOYSA-N	C=CC(OC(=O)CC(C)C)(CCC=C(C)C)C
NPC151923	(2E,5R)-2-Hexa-2,4-Diynylidene-1,6-Dioxaspiro[4.4]Nona-3,7-Diene	(2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene	CHEMBL507354	44575221	198.07	-3.248	2.315	2.456	2.0	0.0	18.46	0.0	2.0	InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7+/t13-/m1/s1	IBELVOGDVQQPMZ-BWODNOAJSA-N	CC#CC#C/C=C/1\C=C[C@]2(O1)CC=CO2
NPC151927	BYYFOASUXWOOIT-QOIIHYEMSA-N	n.a.	n.a.	102408411	956.5	-3.251	0.518	1.595	19.0	11.0	312.05	9.0	8.0	InChI=1S/C48H76O19/c1-20-28(52)30(54)34(58)40(62-20)65-27-17-43(2,3)16-22-21-15-23(51)38-45(5)11-10-26(46(6,19-50)25(45)9-12-48(38,8)47(21,7)14-13-44(22,27)4)64-42-37(33(57)32(56)36(66-42)39(60)61)67-41-35(59)31(55)29(53)24(18-49)63-41/h15,20,22,24-38,40-42,49-50,52-59H,9-14,16-19H2,1-8H3,(H,60,61)/t20-,22-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1	BYYFOASUXWOOIT-QOIIHYEMSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1CC(C)(C)C[C@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC151946	[(1R,2S)-1,3-Dihydroxy-1-(7-Methoxy-2-Oxochromen-6-Yl)-3-Methylbutan-2-Yl] (E)-2-Methylbut-2-Enoate	[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate	CHEMBL1878168	10022392	376.15	-2.845	1.472	1.527	7.0	2.0	106.2	7.0	2.0	InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+/t17-,18+/m1/s1	GFMYIOGFYYHKLA-ZRKIHGRPSA-N	C/C=C(\C)/C(=O)O[C@@H]([C@@H](c1cc2ccc(=O)oc2cc1OC)O)C(C)(C)O
NPC15196	HQNOUCSPWAGQND-UHFFFAOYSA-N	n.a.	n.a.	13940823	432.11	-4.038	1.915	1.438	10.0	6.0	170.05	3.0	4.0	InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3	HQNOUCSPWAGQND-UHFFFAOYSA-N	CC1C(C(C(C(O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O)O)O)O)O
NPC151966	DCKAGTTYZUDEDQ-TWGQIWQCSA-N	n.a.	n.a.	n.a.	354.15	-4.099	3.517	4.351	5.0	2.0	75.99	4.0	3.0	InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3/b9-6-	DCKAGTTYZUDEDQ-TWGQIWQCSA-N	CC1(C)CCc2c(cc(c(C(=O)/C=C\c3ccc(cc3)O)c2O)OC)O1
NPC151968	YUFMVMIWSNVZCH-JZAGGSFNSA-M	n.a.	n.a.	n.a.	510.27	-4.079	2.988	3.036	7.0	2.0	102.29	2.0	6.0	InChI=1S/C27H42O7S/c1-15-7-10-27(32-14-15)16(2)24-22(33-27)13-21-19-6-5-17-11-18(28)12-23(34-35(29,30)31)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28H,6-14H2,1-4H3,(H,29,30,31)/p-1/t15-,16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1	YUFMVMIWSNVZCH-JZAGGSFNSA-M	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)OS(=O)(=O)[O-])O)O2)OC1
NPC151973	Calanone	6-benzoyl-5-hydroxy-2,2-dimethyl-10-phenylpyrano[2,3-f]chromen-8-one	CHEMBL518283	5352087	424.13	-4.149	4.234	5.97	5.0	1.0	76.74	3.0	5.0	InChI=1S/C27H20O5/c1-27(2)14-13-18-24(30)22(23(29)17-11-7-4-8-12-17)26-21(25(18)32-27)19(15-20(28)31-26)16-9-5-3-6-10-16/h3-15,30H,1-2H3	YIMMSKZEXWJKNU-UHFFFAOYSA-N	O=c1cc(c2ccccc2)c2c(o1)c(C(=O)c1ccccc1)c(c1c2OC(C)(C)C=C1)O
NPC151976	Cytoglobosin C	n.a.	CHEMBL1097579	44610809	530.28	-4.513	3.717	3.939	7.0	3.0	116.33	2.0	5.0	InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25-26,28-30,33,35,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,26-,28-,29+,30+,32+/m0/s1	VWKVHGIGUCPWKR-HDCYGHGWSA-N	C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C([C@@H]3[C@@]2(C(=O)/C=C/[C@@H]([C@@H](/C(=C/1)/C)O)O)C(=N[C@H]3Cc1c[nH]c2c1cccc2)O)C)C
NPC151981	YUUVWWMPUDXXPV-QVSLJVSESA-O	n.a.	n.a.	11972331	799.16	-2.502	-0.1	-0.394	23.0	12.0	377.72	15.0	5.0	InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40,43)/p+1/t18-,19-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1	YUUVWWMPUDXXPV-QVSLJVSESA-O	c1c(cc(c(c1O)O)O)c1c(cc2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O2)O)O)O)O)[o+]1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O1)O)O)O
NPC152005	NHLUYCJZUXOUBX-UHFFFAOYSA-N	n.a.	n.a.	29075	266.3	-7.206	4.613	9.274	0.0	0.0	0.0	16.0	0.0	InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3	NHLUYCJZUXOUBX-UHFFFAOYSA-N	C=CCCCCCCCCCCCCCCCCC
NPC152006	KZNJMVNXYDZENT-SJYNCOLHSA-N	n.a.	n.a.	5321694	682.3	-4.679	2.543	3.491	12.0	2.0	171.96	12.0	4.0	InChI=1S/C37H46O12/c1-19-27(49-30(42)16-15-25-13-11-10-12-14-25)18-29(46-22(4)39)36(9)31(19)32(47-23(5)40)26-17-28(45-21(3)38)20(2)37(44,35(26,7)8)33(43)34(36)48-24(6)41/h10-16,26-27,29,31-34,43-44H,1,17-18H2,2-9H3/b16-15+/t26-,27-,29-,31-,32+,33-,34-,36+,37-/m0/s1	KZNJMVNXYDZENT-SJYNCOLHSA-N	C=C1[C@H](C[C@@H]([C@]2(C)[C@@H]1[C@@H]([C@@H]1CC(=C(C)[C@]([C@H]([C@@H]2OC(=O)C)O)(C1(C)C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)/C=C/c1ccccc1
NPC152017	Isocurcumenol	n.a.	CHEMBL2367911	12310886	234.16	-4.762	3.563	3.374	2.0	1.0	29.46	0.0	3.0	InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15-/m0/s1	DEBDFZGNZTYPMF-JURCDPSOSA-N	CC(=C1C[C@]23O[C@@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C
NPC152021	XQSVIMODVULFBY-MVXPURHASA-N	n.a.	n.a.	5321602	429.32	-4.757	4.0	3.719	4.0	2.0	60.77	0.0	6.0	InChI=1S/C27H43NO3/c1-15-17-4-5-18-19(21(17)13-28-14-26(2,31)8-7-24(15)28)11-22-20(18)12-25(30)23-10-16(29)6-9-27(22,23)3/h15-24,29,31H,4-14H2,1-3H3/t15?,16-,17-,18?,19?,20-,21+,22?,23?,24+,26+,27+/m0/s1	XQSVIMODVULFBY-MVXPURHASA-N	CC1[C@@H]2CCC3C(CC4[C@H]3CC(=O)C3C[C@H](CC[C@]43C)O)[C@@H]2CN2C[C@@](C)(CC[C@H]12)O
NPC152039	Conessimine	n.a.	CHEMBL2262636	12303831	342.3	-4.193	3.966	4.43	2.0	1.0	15.27	1.0	5.0	InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(25(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-24-15/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1	PHYSDIZFXRPRAH-ALCLCTQTSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1)N(C)C
NPC152042	Izalpinin	3,5-dihydroxy-7-methoxy-2-phenylchromen-4-one	CHEMBL464966	5318691	284.07	-3.685	2.725	3.659	5.0	2.0	79.9	2.0	3.0	InChI=1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3	PVJNLMXWZXXHSZ-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1
NPC152044	UEBZRUDUKWQSKW-LDNHFDJZSA-N	n.a.	n.a.	11803947	940.5	-3.471	1.312	2.231	18.0	10.0	291.82	9.0	8.0	InChI=1S/C48H76O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9,21,23-28,30-41,49-50,52-59H,10-20H2,1-8H3/t21-,23-,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48+/m0/s1	UEBZRUDUKWQSKW-LDNHFDJZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2CC(C)(C)C(=O)C1)O)O)O)O)O)O
NPC152048	SVOIENAOCYMFDG-OWPIHQFDSA-N	n.a.	n.a.	n.a.	404.22	-4.161	3.069	3.479	6.0	1.0	85.97	4.0	4.0	InChI=1S/C23H32O6/c1-12(2)16-18(27-6)19(25)23(26)20-17-14(11-28-20)15(29-13(3)24)7-8-21(17,4)9-10-22(16,23)5/h11-12,15-16,18,26H,7-10H2,1-6H3/t15-,16-,18+,21-,22+,23+/m1/s1	SVOIENAOCYMFDG-OWPIHQFDSA-N	CC(C)[C@@H]1[C@@H](C(=O)[C@@]2(c3c4c(co3)[C@@H](CC[C@]4(C)CC[C@@]12C)OC(=O)C)O)OC
NPC152051	SXDUGGRDNCRRHY-DGMCESFYSA-N	n.a.	n.a.	15922643	234.16	-4.365	3.702	3.891	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10-13H,4-7H2,1-3H3/t10-,11-,12+,13+,15-/m1/s1	SXDUGGRDNCRRHY-DGMCESFYSA-N	CC1=C[C@@]23[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O3
NPC152057	VICTWULSMNGBHU-LJAMYFDWSA-N	n.a.	n.a.	n.a.	442.34	-6.742	5.882	6.341	3.0	0.0	43.37	7.0	4.0	InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-22-17-27(31)26-16-21(32-20(4)30)12-14-29(26,6)25(22)13-15-28(23,24)5/h17-19,21,23-26H,7-16H2,1-6H3/t19-,21-,23-,24-,25-,26-,28-,29-/m1/s1	VICTWULSMNGBHU-LJAMYFDWSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)[C@H]4C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]12C)OC(=O)C
NPC152066	VSLWNSSUMFSGFF-YUAXSZOUSA-N	n.a.	n.a.	n.a.	526.18	-5.038	1.249	2.242	10.0	1.0	137.96	0.0	9.0	InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13-,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1	VSLWNSSUMFSGFF-YUAXSZOUSA-N	C[C@@]12C[C@@H]3[C@@]4(C)[C@@]56[C@H]2C(=O)[C@]([C@H]2C[C@@H]7[C@@]8(CC=CC(=O)[C@]8(C)[C@H]2CC[C@@]5(C(=O)O4)O)O7)(OC[C@H]1C(=O)O3)O6
NPC152069	PYDYAPFBFDTVMM-GFQSEFKGSA-N	n.a.	n.a.	92530569	226.19	-2.128	3.342	3.089	2.0	2.0	40.46	1.0	2.0	InChI=1S/C14H26O2/c1-13(2,16)10-6-8-14(3)7-4-5-12(15)11(14)9-10/h10-12,15-16H,4-9H2,1-3H3/t10-,11+,12-,14-/m1/s1	PYDYAPFBFDTVMM-GFQSEFKGSA-N	CC(C)([C@@H]1CC[C@@]2(C)CCC[C@H]([C@@H]2C1)O)O
NPC152071	BTFCDJSUJSAEKO-QWHDSEALSA-N	n.a.	n.a.	101715613	267.15	-1.294	1.001	0.877	5.0	2.0	62.16	3.0	2.0	InChI=1S/C23H28O6/c1-7-10-23-12-18(28-6)21(25)20(22(23)29-14(3)24)19(13(23)2)15-8-9-16(26-4)17(11-15)27-5/h7-9,11-13,19-20,22H,1,10H2,2-6H3/t13-,19+,20-,22-,23-/m0/s1	BTFCDJSUJSAEKO-QWHDSEALSA-N	C=CC[C@]12C=C(C(=O)[C@H]([C@H]([C@@H]1C)c1ccc(c(c1)OC)OC)[C@@H]2OC(=O)C)OC
NPC15210	IIDBNUSXRHVSNX-DCOCDZISSA-N	n.a.	n.a.	11968554	740.47	-4.409	3.777	3.49	12.0	8.0	198.76	9.0	6.0	InChI=1S/C40H68O12/c1-20(2)9-8-14-40(7,52-36-34(48)32(46)31(45)27(51-36)19-50-35-33(47)30(44)26(42)18-49-35)23-13-16-39(6)29(23)25(41)17-24-21-10-11-28(43)37(3,4)22(21)12-15-38(24,39)5/h9,21-36,41-48H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25?,26-,27-,28?,29?,30+,31-,32+,33-,34-,35-,36+,38?,39?,40?/m1/s1	IIDBNUSXRHVSNX-DCOCDZISSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3CCC(C(C)(C)C3CCC21C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC152101	UJDVJAICUWHVBJ-UIHVKWDESA-N	n.a.	n.a.	101542786	622.23	-4.169	1.416	1.06	14.0	4.0	181.06	11.0	5.0	InChI=1S/C30H38O14/c1-13(31)40-12-22-24(33)25(34)26(35)30(43-22)44-29-20(38-4)8-15(9-21(29)39-5)28-17-11-41-27(16(17)10-42-28)14-6-18(36-2)23(32)19(7-14)37-3/h6-9,16-17,22,24-28,30,32-35H,10-12H2,1-5H3/t16?,17?,22-,24-,25+,26-,27+,28+,30+/m1/s1	UJDVJAICUWHVBJ-UIHVKWDESA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(cc(cc1OC)[C@H]1C2CO[C@@H](c3cc(c(c(c3)OC)O)OC)C2CO1)OC)O)O)O
NPC152104	KPEKABODQFNIAE-DNEHAUKLSA-N	n.a.	n.a.	57412268	408.17	-3.976	1.878	1.429	7.0	0.0	68.31	2.0	7.0	InChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1	KPEKABODQFNIAE-DNEHAUKLSA-N	COc1cc2c(cc1OC)N1C(=O)C[C@H]3[C@@H]4[C@H]5C[C@H]6[C@]2(CC(=O)N6CC5=CCO3)[C@@H]14
NPC152106	AQBWFAPCQQHZPV-SBXZOHCASA-N	n.a.	n.a.	25006930	306.15	-2.643	1.347	1.163	5.0	1.0	72.83	2.0	2.0	InChI=1S/C21H34O4/c1-18-7-4-8-19(2,17(23)25-3)15(18)6-10-20-9-5-14(11-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15-,16-,18+,19+,20+,21-/m0/s1	AQBWFAPCQQHZPV-SBXZOHCASA-N	C[C@@]12CCC[C@](C)([C@H]1CC[C@]13CC[C@@H](C[C@@H]23)[C@](C1)(CO)O)C(=O)OC
NPC152107	SOOKFNSEQRGYPG-DZPXBWEGSA-N	n.a.	n.a.	n.a.	478.15	-3.711	1.237	1.215	11.0	5.0	164.37	6.0	4.0	InChI=1S/C23H26O11/c1-30-10-3-4-12(15(6-10)31-2)13-9-32-16-7-11(5-14(25)18(16)19(13)26)33-23-22(29)21(28)20(27)17(8-24)34-23/h3-7,13,17,20-25,27-29H,8-9H2,1-2H3/t13-,17-,20-,21+,22-,23-/m1/s1	SOOKFNSEQRGYPG-DZPXBWEGSA-N	COc1ccc([C@H]2COc3cc(cc(c3C2=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c(c1)OC
NPC152114	LDRJANCOJOKOPS-UHFFFAOYSA-N	n.a.	n.a.	5488105	284.07	-3.581	2.62	3.283	5.0	2.0	79.9	2.0	3.0	InChI=1S/C16H12O5/c1-20-11-7-10(17)8-12-13(11)14(18)15(19)16(21-12)9-5-3-2-4-6-9/h2-8,17,19H,1H3	LDRJANCOJOKOPS-UHFFFAOYSA-N	COc1cc(cc2c1c(=O)c(c(c1ccccc1)o2)O)O
NPC152117	Dihydrosapelin E Acetate	[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate	CHEMBL2386302	73348891	528.35	-4.487	3.392	3.974	6.0	2.0	93.06	3.0	5.0	InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(34)27(36)29(4,5)37-17-19/h10,12,14,19-21,23-24,26-27,34,36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27+,30+,31-,32+/m1/s1	DSJDMQKGNFHTBJ-KGFLTEPUSA-N	CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1COC([C@H]([C@@H](C1)O)O)(C)C)(C)C=CC(=O)C2(C)C
NPC15212	Neojusticin A	9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one	CHEMBL455369	5318737	378.07	-6.621	3.323	4.35	7.0	0.0	72.45	2.0	6.0	InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3	WOELDRZIQLRDQB-UHFFFAOYSA-N	COc1c2cc3c(cc2c(c2ccc4c(c2)OCO4)c2COC(=O)c12)OCO3
NPC152122	XFADQGUJWIMYJI-UMGGQSCQSA-N	n.a.	n.a.	n.a.	308.27	-4.252	3.745	5.308	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/t16-,17+,19+,20+/m1/s1	XFADQGUJWIMYJI-UMGGQSCQSA-N	CC(=CCO)CC[C@@]1([C@H](C)CC[C@H]2C(C)(C)CCC[C@]12C)O
NPC152127	AWDKYYYAAQQLEF-XRSPUIAPSA-N	n.a.	n.a.	15624181	448.23	-2.479	-0.257	0.691	10.0	6.0	158.3	10.0	2.0	InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7+/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1	AWDKYYYAAQQLEF-XRSPUIAPSA-N	CC(=CCC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO)O2)O)O)O1)O)O)O)/C)C
NPC152128	MKEUEUUTTBUCBV-YEISEWTASA-N	n.a.	n.a.	131876437	350.17	-2.961	2.79	2.801	6.0	0.0	78.9	4.0	3.0	InChI=1S/C19H26O6/c1-9-6-14-13(10(2)18(22)25-14)8-19(5)16(24-12(4)21)7-15(17(9)19)23-11(3)20/h9,13-17H,2,6-8H2,1,3-5H3/t9-,13-,14+,15+,16-,17-,19-/m1/s1	MKEUEUUTTBUCBV-YEISEWTASA-N	C[C@@H]1C[C@H]2[C@H](C[C@]3(C)[C@@H](C[C@@H]([C@@H]13)OC(=O)C)OC(=O)C)C(=C)C(=O)O2
NPC15214	GYNRCHNCFPXZSR-QQAMXHONSA-N	n.a.	n.a.	n.a.	432.21	-2.042	-0.155	0.835	7.0	4.0	128.2	1.0	5.0	InChI=1S/C24H32O7/c1-21-8-5-14(25)11-23(21,29)9-6-16-18(21)19(27)20(28)22(2)15(7-10-24(16,22)30)13-3-4-17(26)31-12-13/h3-4,12,14-16,18,20,25,28-30H,5-11H2,1-2H3/t14-,15+,16+,18-,20+,21+,22-,23-,24-/m0/s1	GYNRCHNCFPXZSR-QQAMXHONSA-N	C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@H]1C(=O)[C@H]([C@]1(C)[C@H](CC[C@]21O)c1ccc(=O)oc1)O)O)O
NPC15215	Isophysalin G	n.a.	CHEMBL502380	44577485	526.18	-4.617	0.806	1.503	10.0	2.0	145.66	0.0	8.0	InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4-5,8,13-16,18-19,29,34H,6-7,9-11H2,1-3H3/t13-,14+,15-,16+,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1	JMNMXSXLYDOMTI-ZIKQACNZSA-N	O[C@H]1CC(=O)[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3([C@@]42O[C@@]21OC[C@@H]1[C@@]([C@@H]4C2=O)(C)C[C@H]3OC1=O)C)C
NPC152152	PMVQDYBTFTZMHF-YCRPNKLZSA-N	n.a.	n.a.	n.a.	360.19	-4.058	2.98	3.823	5.0	2.0	83.83	3.0	3.0	InChI=1S/C21H28O5/c1-11(2)12-9-13-14(22)10-15-20(3,4)7-6-8-21(15,19(25)26-5)16(13)18(24)17(12)23/h9,11,15,23-24H,6-8,10H2,1-5H3/t15-,21+/m0/s1	PMVQDYBTFTZMHF-YCRPNKLZSA-N	CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@@]3(c2c(c1O)O)C(=O)OC
NPC152156	CMAUMDKYDZZLTH-CATNFWIESA-N	n.a.	n.a.	5321203	594.16	-2.742	-0.258	0.224	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-18(30)22(34)24(36)26(39-9)38-8-16-20(32)23(35)25(37)27(42-16)41-15-7-14-17(21(33)19(15)31)12(29)6-13(40-14)10-2-4-11(28)5-3-10/h2-7,9,16,18,20,22-28,30-37H,8H2,1H3/t9-,16+,18-,20+,22+,23-,24+,25+,26+,27+/m0/s1	CMAUMDKYDZZLTH-CATNFWIESA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4c(c(=O)cc(c5ccc(cc5)O)o4)c(c3O)O)O2)O)O)O)O1)O)O)O
NPC152159	Bauhinoxepin J	3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione	CHEMBL227903	16680047	256.07	-3.901	3.348	3.709	4.0	2.0	58.92	1.0	3.0	InChI=1S/C15H12O4/c1-18-13-8-11(16)15-10(14(13)17)7-6-9-4-2-3-5-12(9)19-15/h2-5,8H,6-7H2,1H3	LAAFMXBDDPXIKZ-UHFFFAOYSA-N	COC1=CC(=O)C2=C(C1=O)CCc1c(O2)cccc1
NPC152162	ZBLJUKXHJXKSQW-BHWXLCPMSA-N	n.a.	n.a.	n.a.	454.34	-4.758	5.606	6.925	3.0	1.0	54.37	5.0	5.0	InChI=1S/C30H46O3/c1-18(8-7-9-19(2)26(32)33)22-16-20(3)25-21-10-11-23-27(4,5)24(31)12-13-30(23)17-29(21,30)15-14-28(22,25)6/h9,18,20-23,25H,7-8,10-17H2,1-6H3,(H,32,33)/b19-9+/t18-,20+,21+,22-,23+,25+,28-,29+,30-/m1/s1	ZBLJUKXHJXKSQW-BHWXLCPMSA-N	C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@H](C)[C@H]2[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C
NPC152166	Ternatin	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxychromen-4-one	CHEMBL73991	5459184	374.1	-4.079	2.65	2.803	8.0	2.0	107.59	5.0	3.0	InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3	DGUWNYKZOJRCQQ-UHFFFAOYSA-N	COc1cc(ccc1O)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O
NPC152172	LLGHSWVULYVFOZ-NOQVNGEWSA-N	n.a.	n.a.	n.a.	533.3	-3.762	2.596	2.198	9.0	4.0	136.76	2.0	6.0	InChI=1S/C29H43NO8/c1-12-8-19-23(30(11-12)27(36)37-5)14(3)29(38-19)10-18(32)21-16-7-6-15-9-17(31)24(33)26(35)28(15,4)22(16)25(34)20(21)13(29)2/h12,14-19,21-24,26,31-33,35H,6-11H2,1-5H3/t12-,14+,15+,16-,17-,18-,19+,21-,22-,23-,24+,26-,28-,29-/m0/s1	LLGHSWVULYVFOZ-NOQVNGEWSA-N	C[C@H]1C[C@@H]2[C@H]([C@@H](C)[C@@]3(C[C@@H]([C@@H]4[C@@H]5CC[C@@H]6C[C@@H]([C@H]([C@@H]([C@]6(C)[C@@H]5C(=O)C4=C3C)O)O)O)O)O2)N(C1)C(=O)OC
NPC152175	UJSMZYAHJLWZEJ-XNXRJZLISA-N	n.a.	n.a.	101226788	720.44	-3.924	3.157	4.933	11.0	4.0	176.89	13.0	4.0	InChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,25(34(4,5)32(47)48)14-18-38(26,9)50-35)22-30(44)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(45)46)15-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,45,46)(H,47,48)/t24-,25+,26-,27?,28-,35-,36+,37+,38?,39-,40+/m0/s1	UJSMZYAHJLWZEJ-XNXRJZLISA-N	C=C[C@@]1(C)CC[C@H]2[C@](C)(CC(=O)OC[C@@H]([C@@]3(C)CCC4[C@](C)(CC(=O)O)[C@@H](CC[C@]4(C)O3)C(C)(C)C(=O)O)O)[C@H](CCC2(C)O1)C(C)(C)C(=O)O
NPC152178	IQBLVLZFKVROKG-UHFFFAOYSA-N	n.a.	n.a.	6325679	710.42	-4.347	3.174	2.673	12.0	6.0	176.76	5.0	8.0	InChI=1S/C25H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h10-11,16-17,19-21H,3-9,12-15,18H2,1-2H3	IQBLVLZFKVROKG-UHFFFAOYSA-N	CCCCCCCCC=CCCCCCc1cc(=O)c2ccccc2n1C
NPC152185	PCZBIBVQEWVBFK-GNXJLENFSA-N	n.a.	n.a.	15109135	320.24	-3.752	2.22	2.625	3.0	3.0	60.69	0.0	4.0	InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3/t13-,14+,15?/m1/s1	PCZBIBVQEWVBFK-GNXJLENFSA-N	C=C(C)C1(CC[C@]2(C)CC=C(CC[C@@H]12)C=O)O
NPC152186	Retrofractamide C	(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide	CHEMBL271630	25255091	329.2	-4.442	4.141	4.343	4.0	1.0	47.56	10.0	2.0	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+	PAXQNYHJDFKFEU-FIFLTTCUSA-N	CC(C)CN=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)O
NPC152195	NRRGYVQICKWYRF-FWQBRMTLSA-N	n.a.	n.a.	99574441	306.22	-1.475	2.827	2.484	3.0	2.0	57.53	0.0	4.0	InChI=1S/C19H30O3/c1-18-6-3-4-13(18)12-9-15(21)14-8-11(20)5-7-19(14,2)17(12)16(22)10-18/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14+,15-,16+,17+,18-,19-/m0/s1	NRRGYVQICKWYRF-FWQBRMTLSA-N	C[C@]12CCC[C@H]2[C@@H]2C[C@@H]([C@H]3CC(=O)CC[C@]3(C)[C@H]2[C@@H](C1)O)O
NPC152209	Myricananin C	n.a.	CHEMBL522962	44579884	326.15	-4.44	3.077	3.661	4.0	2.0	66.76	1.0	3.0	InChI=1S/C20H22O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,22-23H,2-6,8H2,1H3	KNELQMDBXBOTFN-UHFFFAOYSA-N	COc1cc2CCCCC(=O)CCc3ccc(c(-c(c2)c1O)c3)O
NPC152212	Anolobine	n.a.	CHEMBL257746	164710	281.11	-2.579	2.067	1.78	4.0	2.0	50.72	0.0	5.0	InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1	LTSPCGWFQLHECP-CYBMUJFWSA-N	c1cc2-c3c4c(CCN[C@@H]4Cc2cc1O)cc1c3OCO1
NPC152233	Deoxycalyxin A	(E)-1-[3-[(E,3R)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2,4-dihydroxy-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL393708	44559997	566.23	-3.005	4.206	6.236	7.0	5.0	127.45	12.0	4.0	InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-25-11-19-29(38)20-12-25)26(14-6-24-9-17-28(37)18-10-24)5-3-2-4-23-7-15-27(36)16-8-23/h6-22,26,36-38,40-41H,2-5H2,1H3/b14-6+,21-13+/t26-/m1/s1	BCKIYNIEMIFBBI-VQIRUFDZSA-N	COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H](/C=C/c1ccc(cc1)O)CCCCc1ccc(cc1)O
NPC152236	MOZLUMLVLFQWEH-UHFFFAOYSA-N	n.a.	n.a.	185372	435.18	-4.498	4.21	5.553	4.0	3.0	65.62	6.0	5.0	InChI=1S/C29H25NO3/c31-27-14-6-1-9-20(27)17-24-23-12-4-5-13-25(23)30(19-22-11-3-8-16-29(22)33)26(24)18-21-10-2-7-15-28(21)32/h1-16,31-33H,17-19H2	MOZLUMLVLFQWEH-UHFFFAOYSA-N	c1ccc(c(c1)Cc1c2ccccc2n(Cc2ccccc2O)c1Cc1ccccc1O)O
NPC152262	YWAAZZCPWLHJAN-UHFFFAOYSA-N	n.a.	n.a.	168974	203.09	-2.336	1.518	1.81	3.0	0.0	29.54	0.0	3.0	InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3	YWAAZZCPWLHJAN-UHFFFAOYSA-N	CN1CCCC21c1ccccc1C(=O)O2
NPC152274	YDIKFVRVEKXATB-GCQXIEMNSA-N	n.a.	n.a.	101057038	1199.21	-9.852	15.373	24.391	5.0	2.0	68.15	53.0	2.0	InChI=1S/C80H158O5/c1-61(2)33-21-37-65(9)41-25-45-69(13)49-29-57-77(17,82)74-55-56-75(83-74)79(19,59-31-51-71(15)47-27-43-67(11)39-23-35-63(5)6)85-80(20,60-32-52-72(16)48-28-44-68(12)40-24-36-64(7)8)76-54-53-73(81)78(18,84-76)58-30-50-70(14)46-26-42-66(10)38-22-34-62(3)4/h61-76,81-82H,21-60H2,1-20H3/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77?,78+,79?,80?/m1/s1	YDIKFVRVEKXATB-GCQXIEMNSA-N	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)([C@H]1CC[C@H](C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]2CC[C@H]([C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)O)O1)O
NPC152275	QAHVAYSWBCJFAX-UHFFFAOYSA-N	n.a.	n.a.	n.a.	526.09	-7.793	0.939	2.021	10.0	4.0	166.1	1.0	8.0	InChI=1S/C30H14N4O6/c35-11-1-3-17-15(9-11)23-21-13(5-7-31-23)19(27(37)29(39)25(21)33-17)20-14-6-8-32-24-16-10-12(36)2-4-18(16)34-26(22(14)24)30(40)28(20)38/h1-10,35-38H	QAHVAYSWBCJFAX-UHFFFAOYSA-N	c1cc2c(cc1O)c1c3c(ccn1)C(=C(C(=O)c3n2)O)C1=C(C(=O)c2c3c1ccnc3c1cc(ccc1n2)O)O
NPC152276	PYWYXDQVIHVOOS-PQFIYUSLSA-N	n.a.	n.a.	101774203	394.24	-4.337	2.746	2.99	6.0	1.0	82.06	2.0	4.0	InChI=1S/C22H34O6/c1-14(23)27-20(5)16(24)11-15-18(2,3)7-6-8-19(15,4)22(20)10-9-21(28-22)12-17(25)26-13-21/h15,17,25H,6-13H2,1-5H3/t15-,17-,19-,20-,21-,22-/m0/s1	PYWYXDQVIHVOOS-PQFIYUSLSA-N	CC(=O)O[C@@]1(C)C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC[C@@]1(C[C@@H](O)OC1)O2
NPC152280	FCXRFTLSXMRXTM-UHFFFAOYSA-N	n.a.	n.a.	5322074	584.33	-4.656	3.79	5.066	8.0	1.0	108.36	16.0	3.0	InChI=1S/C16H14O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-5,7,12,17,19-20H,6H2,1H3	FCXRFTLSXMRXTM-UHFFFAOYSA-N	COc1c(cc2c(C(=O)CC(c3ccc(cc3)O)O2)c1O)O
NPC152300	OWJXANQNZAVDIW-XLVUHOLYSA-N	n.a.	n.a.	11109831	760.8	-9.157	6.06	20.972	2.0	0.0	26.3	50.0	0.0	InChI=1S/C21H34N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h12-19H,3-11,22H2,1-2H3/p+1/t13-,14-,15-,16+,17+,18-,19-,20-,21-/m0/s1	OWJXANQNZAVDIW-XLVUHOLYSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C=N1)[NH3+]
NPC152301	ZZZYHIMVKOHVIH-VILODJCFSA-N	n.a.	n.a.	73432	520.19	-4.165	0.466	1.155	11.0	2.0	162.73	5.0	5.0	InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1	ZZZYHIMVKOHVIH-VILODJCFSA-N	CC(=CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)CC(=O)C(=C(C)[C@@H]2C[C@H]3OC1=O)O)O)O)C(=O)OC)C
NPC152316	MAIZBVUEICRYMG-ZIAGYGMSSA-N	n.a.	n.a.	12097073	238.19	-3.233	3.152	2.653	2.0	1.0	37.3	7.0	1.0	InChI=1S/C15H26O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14,16H,1,5-10H2,2-4H3/t13-,14-/m1/s1	MAIZBVUEICRYMG-ZIAGYGMSSA-N	C=C(CCCO)[C@H]1CC(C)(C)[C@@H]1CCC(=O)C
NPC152317	BQSAGDWOHVQNFB-GOSISDBHSA-N	n.a.	n.a.	69295815	430.16	-3.214	2.967	4.968	8.0	4.0	133.52	8.0	2.0	InChI=1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3/t18-/m1/s1	BQSAGDWOHVQNFB-GOSISDBHSA-N	CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C
NPC152324	IXDHJNNHLVGCLC-PEBDGCJOSA-N	n.a.	n.a.	44259450	616.11	-4.918	0.734	1.85	16.0	10.0	277.27	6.0	5.0	InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8?,19-,23?,26-,28-/m0/s1	IXDHJNNHLVGCLC-PEBDGCJOSA-N	CC1[C@@H](C([C@@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC152329	YKKRVCMWZAUCPQ-GOEBONIOSA-N	n.a.	n.a.	n.a.	274.12	-5.051	3.174	3.234	4.0	0.0	48.67	3.0	3.0	InChI=1S/C16H18O4/c1-4-18-16-13-11(19-14(16)9(2)3)7-5-10-6-8-12(17)20-15(10)13/h5-9,14,16H,4H2,1-3H3/t14-,16+/m0/s1	YKKRVCMWZAUCPQ-GOEBONIOSA-N	CCO[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)C
NPC152331	NUGBKGKAXZOPHR-UHFFFAOYSA-N	n.a.	n.a.	85730244	316.11	-6.256	3.723	4.402	3.0	0.0	35.53	3.0	4.0	InChI=1S/C21H16O3/c1-23-20-18-15(13-7-4-3-5-8-13)12-11-14-9-6-10-16(17(14)18)19(22)21(20)24-2/h3-12H,1-2H3	NUGBKGKAXZOPHR-UHFFFAOYSA-N	COC1=C(C(=O)c2cccc3ccc(c4ccccc4)c1c23)OC
NPC152335	VZQCFXUMFURPPF-NJTLCOTKSA-N	n.a.	n.a.	101006161	890.41	-3.005	1.797	1.326	20.0	10.0	310.28	19.0	6.0	InChI=1S/C42H66O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-22,25-36,39-52H,5-14H2,1-4H3/t17?,18?,19-,20-,21-,22-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,39+,40+,41+,42+/m1/s1	VZQCFXUMFURPPF-NJTLCOTKSA-N	CC(CCCC(C)COC(=O)C1=CO[C@H]([C@@H]2[C@H](C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CCOC(=O)C1=CO[C@H]([C@@H]2[C@H](C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC152339	WRTRWKSMUPMRHR-UHFFFAOYSA-N	n.a.	n.a.	543912	320.14	-4.831	3.075	6.107	2.0	1.0	37.3	13.0	0.0	InChI=1S/C15H29BrO2/c1-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15(17)18/h14H,2-13H2,1H3,(H,17,18)	WRTRWKSMUPMRHR-UHFFFAOYSA-N	CC(CCCCCCCCCCCCC(=O)O)Br
NPC152345	LRZFEBJUJIQVDQ-UHFFFAOYSA-N	n.a.	n.a.	81569	117.08	0.855	0.016	-0.276	3.0	0.0	29.54	3.0	0.0	InChI=1S/C5H11NO2/c1-6(2)4-5(7)8-3/h4H2,1-3H3	LRZFEBJUJIQVDQ-UHFFFAOYSA-N	CN(C)CC(=O)OC
NPC152349	GGTOQZXEDWBWCF-MNIQVYHASA-N	n.a.	n.a.	6324939	212.07	-2.036	0.895	0.758	5.0	1.0	72.83	1.0	2.0	InChI=1S/C18H24O12/c1-7(20)28-6-18(26)3-2-8-9(15(24)25)5-27-16(11(8)18)30-17-14(23)13(22)12(21)10(4-19)29-17/h2-3,5,8,10-14,16-17,19,21-23,26H,4,6H2,1H3,(H,24,25)/p-1/t8-,10-,11-,12-,13+,14-,16+,17+,18+/m1/s1	GGTOQZXEDWBWCF-MNIQVYHASA-N	CC(=O)OC[C@]1(C=C[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)[O-])O
NPC152353	YTNIUPZRMQLHNV-MPSVKVMESA-N	n.a.	n.a.	5318885	372.35	-4.314	3.663	4.957	2.0	0.0	6.48	3.0	4.0	InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20?,21?,22?,23?,24-,25+/m0/s1	YTNIUPZRMQLHNV-MPSVKVMESA-N	C[C@@H](C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)N(C)C)N(C)C
NPC152358	MLVSYGCURCOSKP-FXCPCPCLSA-N	n.a.	n.a.	12313974	426.39	-6.875	6.111	8.725	1.0	1.0	20.23	4.0	4.0	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1	MLVSYGCURCOSKP-FXCPCPCLSA-N	CC(=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)O)C
NPC15237	PPHBQUYBKOCYSQ-UHFFFAOYSA-N	n.a.	n.a.	3083913	218.17	-4.943	4.076	3.629	1.0	0.0	17.07	4.0	4.0	InChI=1S/C36H34N2O6/c1-39-29-10-7-22-16-27-26-20-32(30(40-2)18-23(26)11-13-37-27)44-36-34-24(19-33(41-3)35(36)42-4)12-14-38-28(34)15-21-5-8-25(9-6-21)43-31(29)17-22/h5-10,17-20H,11-16H2,1-4H3	PPHBQUYBKOCYSQ-UHFFFAOYSA-N	COc1ccc2CC3=NCCc4cc(c(cc34)Oc3c4c(CCN=C4Cc4ccc(cc4)Oc1c2)cc(c3OC)OC)OC
NPC152384	Benzyl Beta-D-Glucopyranoside	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol	CHEMBL2336738	188977	270.11	-0.706	-0.003	-0.021	6.0	4.0	99.38	4.0	2.0	InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1	GKHCBYYBLTXYEV-UJPOAAIJSA-N	OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
NPC1524	HVLGGQYBXOJMLO-UHFFFAOYSA-N	n.a.	n.a.	14564587	236.16	-5.579	4.519	4.71	0.0	0.0	0.0	1.0	3.0	InChI=1S/C15H24S/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3	HVLGGQYBXOJMLO-UHFFFAOYSA-N	CC(C)C1CCC2(C)C3CCC(=C)C(C12)S3
NPC152405	KUNNUNBSGQSGDY-UHFFFAOYSA-N	n.a.	n.a.	15570435	164.12	-2.804	3.274	3.807	1.0	1.0	20.23	3.0	1.0	InChI=1S/C11H16O/c1-3-4-7-10-8-5-6-9(2)11(10)12/h5-6,8,12H,3-4,7H2,1-2H3	KUNNUNBSGQSGDY-UHFFFAOYSA-N	CCCCc1cccc(C)c1O
NPC152410	JANFUTOCHBHFRD-UHFFFAOYSA-N	n.a.	n.a.	71590741	208.04	-2.006	0.718	0.897	5.0	2.0	79.9	1.0	2.0	InChI=1S/C10H8O5/c1-14-7-4-6-8(10(13)9(7)12)5(11)2-3-15-6/h2-4,12-13H,1H3	JANFUTOCHBHFRD-UHFFFAOYSA-N	COc1cc2c(c(=O)cco2)c(c1O)O
NPC152423	RXEQRZFQTQKNLN-FRYIKTPZSA-N	n.a.	n.a.	11347196	302.22	-5.132	3.415	3.967	2.0	1.0	37.3	1.0	3.0	InChI=1S/C20H30O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,16,22H,1,7-12H2,2-5H3/t16-,18-,19-,20+/m0/s1	RXEQRZFQTQKNLN-FRYIKTPZSA-N	C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C)O
NPC152424	5-Methoxypodophyllotoxin-4-Beta-D-Glucoside	(5R,5aR,8aR,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one	CHEMBL503644	161177	576.18	-2.71	1.14	0.807	13.0	4.0	171.83	7.0	6.0	InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1	NXVJTGLCCSFGAT-QNDDJFOYSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC152425	RHGDBFCADWPFBW-NBGILSABSA-N	n.a.	n.a.	101093957	332.18	-1.343	0.693	0.549	7.0	4.0	108.61	4.0	2.0	InChI=1S/C16H28O7/c1-5-16(4)7-6-10(15(2,3)23-16)22-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,16-/m1/s1	RHGDBFCADWPFBW-NBGILSABSA-N	C=C[C@]1(C)CC[C@@H](C(C)(C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC152438	Cis-Furanoid	2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol	CHEMBL2252948	6428573	170.13	-0.8	1.566	2.046	2.0	1.0	29.46	2.0	1.0	InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1	BRHDDEIRQPDPMG-PSASIEDQSA-N	C=C[C@]1(C)CC[C@@H](O1)C(O)(C)C
NPC152451	Methionine	(2S)-2-amino-4-methylsulfanylbutanoic acid	CHEMBL42336	6137;6992087	149.05	-1.185	-0.352	-2.21	3.0	3.0	63.32	4.0	0.0	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1	FFEARJCKVFRZRR-BYPYZUCNSA-N	CSCC[C@@H](C(=O)O)N
NPC152452	FFEARJCKVFRZRR-BYPYZUCNSA-M	n.a.	n.a.	5460892	149.05	-1.185	-0.352	-2.21	3.0	3.0	63.32	4.0	0.0	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1	FFEARJCKVFRZRR-BYPYZUCNSA-M	CSCC[C@@H](C(=O)[O-])N
NPC152460	RBDBYUSQLNFUGJ-UZQCKINESA-N	n.a.	n.a.	n.a.	402.31	-2.596	4.741	7.157	3.0	1.0	50.44	15.0	2.0	InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-21-24(28)26-23(27)19-17-20-25(26)29-22/h5-6,21,23,27H,2-4,7-20H2,1H3/b6-5-/t23-/m0/s1	RBDBYUSQLNFUGJ-UZQCKINESA-N	CCCC/C=C\CCCCCCCCCCCc1cc(=O)c2[C@H](CCCc2o1)O
NPC152464	YAAZBRKEIHCVOT-UHFFFAOYSA-N	n.a.	n.a.	641762	313.13	-5.417	3.935	4.827	5.0	0.0	53.72	5.0	3.0	InChI=1S/C18H19NO4/c1-11(2)5-7-22-15-10-12(20-3)9-14-16(15)19-18-13(6-8-23-18)17(14)21-4/h5-6,8-10H,7H2,1-4H3	YAAZBRKEIHCVOT-UHFFFAOYSA-N	CC(=CCOc1cc(cc2c1nc1c(cco1)c2OC)OC)C
NPC152467	(3Ar,4Ar,8As,9Ar)-5,8A-Dimethyl-3-Methylidene-3A,4,4A,8,9,9A-Hexahydrobenzo[F][1]Benzofuran-2,7-Dione	(3aR,4aR,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione	CHEMBL1971944	73465	246.13	-3.006	1.474	1.797	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h4,11-13H,2,5-7H2,1,3H3/t11-,12+,13-,15-/m1/s1	VTEFIBXQBGMXNK-QVHKTLOISA-N	CC1=CC(=O)C[C@]2(C)C[C@@H]3[C@H](C[C@@H]12)C(=C)C(=O)O3
NPC152469	ORNUPNRNNSVZTC-UHFFFAOYSA-N	n.a.	n.a.	519642	110.02	-2.706	2.839	2.627	0.0	0.0	0.0	1.0	1.0	InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2	ORNUPNRNNSVZTC-UHFFFAOYSA-N	C=Cc1cccs1
NPC15247	YDDMIPQMUZGAHW-FMPMKUPKSA-N	n.a.	n.a.	11164347	362.17	-3.838	1.631	2.056	6.0	1.0	85.36	4.0	4.0	InChI=1S/C20H26O6/c1-6-9(2)17(21)24-12-7-10(3)20(23)8-13-19(5,26-13)16(20)15-14(12)11(4)18(22)25-15/h9,12-16,23H,3-4,6-8H2,1-2,5H3/t9?,12-,13+,14+,15-,16-,19+,20+/m0/s1	YDDMIPQMUZGAHW-FMPMKUPKSA-N	CCC(C)C(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@](C)([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)O3)O
NPC152472	ZTWGPLAYNYLUSL-YKUFKEQRSA-N	n.a.	n.a.	n.a.	348.16	-3.491	1.485	2.232	6.0	1.0	89.9	3.0	3.0	InChI=1S/C19H24O6/c1-8(2)17(21)24-13-6-9(3)15-12(20)7-10(4)19(15,23)16-14(13)11(5)18(22)25-16/h7-8,11,13-14,16,23H,6H2,1-5H3/t11-,13-,14+,16-,19+/m0/s1	ZTWGPLAYNYLUSL-YKUFKEQRSA-N	CC(C)C(=O)O[C@H]1CC(=C2C(=O)C=C(C)[C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)O)C
NPC152477	Rotenolone	n.a.	CHEMBL240545	68184	410.14	-4.888	3.315	3.655	7.0	1.0	83.45	3.0	5.0	InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1	JFVKWCYZKMUTLH-AYPBNUJASA-N	COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C
NPC152478	DNDNWOWHUWNBCK-ADSQBLAHSA-N	n.a.	n.a.	5484743	448.06	-0.941	-0.803	-0.348	11.0	6.0	181.9	7.0	3.0	InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16?/m1/s1	DNDNWOWHUWNBCK-ADSQBLAHSA-N	c1ccc2c(c1)c(C/C(=N\OS(=O)(=O)O)/SC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c[nH]2
NPC152485	BKKZGQQWVCLVFK-QVBZYUHFSA-N	n.a.	n.a.	24764024	350.21	-3.955	2.86	2.797	5.0	3.0	82.45	0.0	4.0	InChI=1S/C20H30O5/c1-12-5-6-14-7-8-18-16(22)24-19(23,11-13(2)10-15(21)9-12)20(18,25-18)17(14,3)4/h10,14-16,21-23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,16+,18-,19-,20-/m1/s1	BKKZGQQWVCLVFK-QVBZYUHFSA-N	C=C1CC[C@@H]2CC[C@@]34[C@@H](O)O[C@](C/C(=C/[C@H](C1)O)/C)([C@]3(C2(C)C)O4)O
NPC152489	RLNAIWYXIAJDTN-UHFFFAOYSA-N	n.a.	n.a.	5351467	102.12	1.114	-1.667	-0.311	2.0	4.0	52.04	4.0	0.0	InChI=1S/C5H14N2.ClH/c6-4-2-1-3-5-7;/h1-7H2;1H	RLNAIWYXIAJDTN-UHFFFAOYSA-N	C(CCN)CCN.Cl
NPC15249	KRQDMAXNTWLTDZ-KCNAIUQRSA-N	n.a.	CHEMBL1977776	341948	721.44	-2.756	3.315	2.919	12.0	7.0	179.56	5.0	8.0	InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1	KRQDMAXNTWLTDZ-KCNAIUQRSA-N	OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O
NPC152493	UXRHCHSWRDOIED-MWSDJNOJSA-N	n.a.	n.a.	n.a.	757.21	0.81	-3.098	-3.79	25.0	15.0	411.05	13.0	5.0	InChI=1S/C25H39N7O18S/c26-6(1-33)24(41)48-20-18(45-3-8-12(36)14(38)23(46-8)32-5-31-10-21(28)29-4-30-22(10)32)15(39)17(16(40)19(20)50-51(42,43)44)49-25-9(27)13(37)11(35)7(2-34)47-25/h4-9,11-20,23,25,33-40H,1-3,26-27H2,(H2,28,29,30)(H,42,43,44)/t6-,7+,8-,9+,11+,12-,13+,14+,15-,16-,17-,18+,19+,20-,23+,25+/m0/s1	UXRHCHSWRDOIED-MWSDJNOJSA-N	C([C@@H](C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)N)O)OC[C@H]1[C@@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)N)O
NPC152499	UMZZGLBLVAIHPM-BJEKPXQXSA-N	n.a.	n.a.	5317526	218.17	-5.05	3.476	4.45	1.0	0.0	17.07	1.0	3.0	InChI=1S/C13H22O3/c1-5-15-13(4)10-6-9(14)7-12(2,3)11(10)8-16-13/h10-11H,5-8H2,1-4H3/t10-,11?,13-/m0/s1	UMZZGLBLVAIHPM-BJEKPXQXSA-N	CCO[C@]1(C)[C@H]2CC(=O)CC(C)(C)C2CO1
NPC152503	GNUBKCNADKGDBF-UTJHWTEBSA-N	n.a.	n.a.	102084237	594.16	-3.742	-0.093	0.089	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(31)25(42-26-22(36)20(34)18(32)15(8-28)41-26)23(37)27(38-9)39-12-6-13(30)16-14(7-12)40-24(21(35)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20,22-23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20-,22+,23+,25+,26-,27-/m0/s1	GNUBKCNADKGDBF-UTJHWTEBSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC152504	PEJFNBVBRCLNGJ-HNNXBMFYSA-N	n.a.	n.a.	n.a.	230.13	-4.136	3.266	3.889	2.0	1.0	33.37	0.0	3.0	InChI=1S/C15H18O2/c1-9-6-13-14(10(2)8-17-13)12-7-15(3,16)5-4-11(9)12/h6,8,16H,4-5,7H2,1-3H3/t15-/m0/s1	PEJFNBVBRCLNGJ-HNNXBMFYSA-N	Cc1cc2c(c(C)co2)c2C[C@](C)(CCc12)O
NPC152506	NMJUQUGTCLZQRB-ORQKVXKBSA-N	n.a.	n.a.	16038718	450.31	-6.851	5.148	7.243	3.0	0.0	43.37	3.0	4.0	InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17-,20+/m0/s1	NMJUQUGTCLZQRB-ORQKVXKBSA-N	C=C1C[C@H]([C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C/1\CCOC1=O)O
NPC152525	Shinanolone	(4R)-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one	CHEMBL391802	5273357	192.08	-3.194	1.986	2.799	3.0	2.0	57.53	0.0	2.0	InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3/t8-/m1/s1	JOCZVRFSKAUXRP-MRVPVSSYSA-N	Cc1cc2[C@H](O)CCC(=O)c2c(c1)O
NPC152527	GZAACKFYUQZYSX-RAVYVNOGSA-N	n.a.	n.a.	11181333	653.36	-4.608	3.231	4.05	10.0	1.0	128.67	12.0	4.0	InChI=1S/C37H51NO9/c1-20-28(47-30(42)19-27(38(9)10)25-14-12-11-13-15-25)16-17-37(8)32(20)34(45-23(4)40)26-18-29(44-22(3)39)21(2)31(36(26,6)7)33(43)35(37)46-24(5)41/h11-15,26-29,32-35,43H,1,16-19H2,2-10H3/p+1/t26-,27+,28-,29-,32-,33+,34+,35-,37+/m0/s1	GZAACKFYUQZYSX-RAVYVNOGSA-N	C=C1[C@H](CC[C@]2(C)[C@@H]1[C@@H]([C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)O)C1(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C[C@H](c1ccccc1)[NH+](C)C
NPC152538	DFPMSGMNTNDNHN-JJLSSNRUSA-N	n.a.	n.a.	25075	580.18	-3.779	0.215	0.513	14.0	8.0	225.06	6.0	5.0	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	DFPMSGMNTNDNHN-JJLSSNRUSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2C(=O)CC(c3ccc(cc3)O)Oc2c1)O)O)O)O)O)O
NPC152539	CHORXUQBNMRTBR-HKBNWMJQSA-N	n.a.	n.a.	57379196	220.11	-1.838	1.262	1.076	3.0	1.0	46.53	1.0	2.0	InChI=1S/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3/b4-3+/t8-,11+,13+/m1/s1	CHORXUQBNMRTBR-HKBNWMJQSA-N	C/C=C/C1=CC2=CC(=O)[C@@H](C)[C@@H]([C@H]2CO1)O
NPC152552	ZFLPOPCZMXGUOJ-SNVBAGLBSA-N	n.a.	n.a.	10976170	184.15	-3.598	3.597	3.76	2.0	0.0	26.3	6.0	0.0	InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3/t10-/m1/s1	ZFLPOPCZMXGUOJ-SNVBAGLBSA-N	CC(=CCC[C@@H](C)CC(=O)OC)C
NPC152555	CWHJIJJSDGEHNS-UHFFFAOYSA-N	n.a.	n.a.	200662	536.29	-3.814	4.252	3.788	6.0	4.0	115.06	3.0	5.0	InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)	CWHJIJJSDGEHNS-UHFFFAOYSA-N	CC1(C)CCC2(CCC3=C(C(CC4C3(C)CCC3C4(C)CC(C(C3(C)C(=O)O)O)O)CCl)C2C1)C(=O)O
NPC152569	IIBGFVKPIHLAEW-DYRGRVSNSA-N	n.a.	n.a.	101894431	398.15	-3.454	1.274	1.45	8.0	3.0	119.93	2.0	5.0	InChI=1S/C21H22N2O6/c1-29-20(27)15-14(24)7-6-12-16(15)21(28)18(25)17-11(8-9-23(21)19(12)26)10-4-2-3-5-13(10)22-17/h2-5,12,14-16,22,24,28H,6-9H2,1H3/t12-,14-,15+,16+,21+/m1/s1	IIBGFVKPIHLAEW-DYRGRVSNSA-N	COC(=O)[C@H]1[C@@H](CC[C@@H]2[C@@H]1[C@@]1(C(=O)c3c(CCN1C2=O)c1ccccc1[nH]3)O)O
NPC15257	OOROMEHRXBCUBC-MYDGMHNISA-N	n.a.	n.a.	76285478	532.3	-4.316	2.884	3.039	8.0	3.0	118.59	4.0	6.0	InChI=1S/C30H44O8/c1-16-26(33)21(35-4)14-25(37-16)38-19-5-8-28(2)18(12-19)13-23(31)30-10-6-20(17-11-24(32)36-15-17)29(3,27(30)34)9-7-22(28)30/h11,16,18-23,25-26,31,33H,5-10,12-15H2,1-4H3/t16-,18+,19+,20-,21-,22-,23+,25+,26+,28+,29-,30-/m1/s1	OOROMEHRXBCUBC-MYDGMHNISA-N	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H]([C@@]13CC[C@H](C4=CC(=O)OC4)[C@@](C)(CC[C@H]21)C3=O)O)OC)O
NPC152575	FLJQUNOIHGJLJL-RTYBPYBCSA-N	n.a.	n.a.	6476721	570.19	-1.661	-0.058	0.052	14.0	7.0	221.9	12.0	3.0	InChI=1S/C26H34O14/c1-3-13-14(8-20(30)37-11-19(36-4-2)12-5-6-16(28)17(29)7-12)15(24(34)35)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h3,5-7,10,14,18-19,21-23,25-29,31-33H,4,8-9,11H2,1-2H3,(H,34,35)/b13-3-/t14-,18+,19?,21+,22-,23+,25-,26?/m0/s1	FLJQUNOIHGJLJL-RTYBPYBCSA-N	C/C=C\1/[C@H](CC(=O)OCC(c2ccc(c(c2)O)O)OCC)C(=CO[C@H]1OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC152584	Notoginsenoside-R6	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL2368594	73351440	962.55	-2.685	2.506	2.136	19.0	13.0	318.37	13.0	7.0	InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43-,45+,46+,47+,48-/m0/s1	YPUHYSBFIMWSEC-OEHDJSDTSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)C[C@@H]([C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC152600	DGMSJCVOBYTYTE-RKDXNWHRSA-N	n.a.	n.a.	131178377	184.07	-0.257	-0.518	-0.702	4.0	4.0	80.92	3.0	1.0	InChI=1S/C9H12O4/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4,8-13H,5H2/t8-,9-/m1/s1	DGMSJCVOBYTYTE-RKDXNWHRSA-N	c1cc(ccc1[C@H]([C@@H](CO)O)O)O
NPC152609	YRAXYDGEEARNTF-ZDUSSCGKSA-N	n.a.	n.a.	12304035	383.17	-4.291	2.947	3.343	6.0	0.0	57.23	2.0	4.0	InChI=1S/C22H25NO5/c1-13-15-5-6-18(25-3)22(26-4)17(15)11-23(2)8-7-14-9-19-20(28-12-27-19)10-16(14)21(13)24/h5-6,9-10,13H,7-8,11-12H2,1-4H3/t13-/m0/s1	YRAXYDGEEARNTF-ZDUSSCGKSA-N	C[C@H]1c2ccc(c(c2CN(C)CCc2cc3c(cc2C1=O)OCO3)OC)OC
NPC152611	LLJUCXMVRPAONX-AYATVRNWSA-N	n.a.	n.a.	11169063	568.14	-2.985	-0.314	-0.168	15.0	9.0	249.2	6.0	5.0	InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1	LLJUCXMVRPAONX-AYATVRNWSA-N	COc1cc2c(cc1O)oc1cc(c(c(c1c2=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O)O
NPC152615	3Beta-O-(Beta-D-Diginosyl)-8,14-Dihydroxy-5Beta,14Beta-Card-20(22)-Dienolide	3-[(3S,5R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CHEMBL229260	44425148	534.32	-4.034	3.049	3.539	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H46O8/c1-17-26(32)22(35-4)15-25(37-17)38-20-6-9-27(2)19(14-20)5-11-29(33)23(27)8-10-28(3)21(7-12-30(28,29)34)18-13-24(31)36-16-18/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1	UZWLNBWIIKVXSW-QFUJVLJYSA-N	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@]3([C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)O)C1)OC)O
NPC152617	LPCKPBWOSNVCEL-DXCKQFNASA-N	n.a.	n.a.	n.a.	287.15	-2.328	0.997	1.631	4.0	1.0	41.93	1.0	4.0	InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(20-2)9-14(17)21-16-13(19)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m0/s1	LPCKPBWOSNVCEL-DXCKQFNASA-N	CN1CC[C@]23C=C[C@@H](C[C@H]2Oc2c(ccc(C1)c32)O)OC
NPC152618	VGXJTTXSNPYTSK-UHFFFAOYSA-N	n.a.	n.a.	5316141	192.08	-3.156	2.671	2.671	3.0	0.0	27.69	3.0	2.0	InChI=1S/C11H12O3/c1-3-4-8-5-6-9-11(10(8)12-2)14-7-13-9/h3,5-6H,1,4,7H2,2H3	VGXJTTXSNPYTSK-UHFFFAOYSA-N	C=CCc1ccc2c(c1OC)OCO2
NPC152620	Picrasidine C	4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)butan-1-one	CHEMBL1086620	5315685	494.2	-5.792	3.314	4.312	8.0	2.0	102.12	8.0	6.0	InChI=1S/C29H26N4O4/c1-35-21-10-6-8-18-24-23(37-3)15-31-20(27(24)33-25(18)21)11-12-22(36-2)29(34)28-26-17(13-14-30-28)16-7-4-5-9-19(16)32-26/h4-10,13-15,22,32-33H,11-12H2,1-3H3	FNSOWPJAPJEOEO-UHFFFAOYSA-N	COc1cccc2c3c(cnc(CCC(C(=O)c4c5c(ccn4)c4ccccc4[nH]5)OC)c3[nH]c12)OC
NPC152635	XTKYJSQCSMYAKY-WUFINQPMSA-N	n.a.	n.a.	5317782	118.09	-1.164	0.844	0.963	0.0	0.0	0.0	3.0	0.0	InChI=1S/C28H24O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h2-3,5-15,27-33H,1,4H2/t27-,28+/m0/s1	XTKYJSQCSMYAKY-WUFINQPMSA-N	C(Cc1cc(cc2c1[C@H](c1cc(cc(c1)O)O)[C@@H](c1ccc(cc1)O)O2)O)c1ccc(cc1)O
NPC152638	YNQGTNZWBMDNRZ-VHYPUYLQSA-N	n.a.	n.a.	n.a.	216.12	-2.347	0.546	1.557	2.0	1.0	37.3	5.0	0.0	InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2-3,8-9,15H,10-13H2,1H3/b3-2+,9-8+	YNQGTNZWBMDNRZ-VHYPUYLQSA-N	C/C=C/C#CC#C/C=C/CCC(=O)CCO
NPC15264	ZUKZAQFFEBCYLE-UNMYTKLRSA-N	n.a.	n.a.	5316698	596.14	-3.029	-0.071	-0.94	16.0	10.0	269.43	6.0	5.0	InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16?,17?,18-,19?,20+,21?,22?,23-,24-/m0/s1	ZUKZAQFFEBCYLE-UNMYTKLRSA-N	CC1[C@H]2CCC3C4CCC5C[C@H](CC[C@]5(C)C4CC[C@]23CN1C)N(C)C
NPC152655	DUWQEMMRMJGHSA-UHFFFAOYSA-N	n.a.	n.a.	534675	212.18	-4.498	3.935	4.638	2.0	0.0	26.3	10.0	0.0	InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3	DUWQEMMRMJGHSA-UHFFFAOYSA-N	CCC=CCCCCCCCC(=O)OC
NPC152659	LERNWSHUQATAEP-UHFFFAOYSA-N	n.a.	CHEMBL3421659	n.a.	410.17	-2.987	3.5	6.136	6.0	2.0	89.13	3.0	4.0	InChI=1S/C24H26O6/c1-12(2)6-7-13-16(28-5)11-18-20(21(13)26)22(27)19-14-8-9-24(3,4)30-23(14)15(25)10-17(19)29-18/h6,10-11,25-26H,7-9H2,1-5H3	LERNWSHUQATAEP-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c1O)c(=O)c1c3CCC(C)(C)Oc3c(cc1o2)O)OC)C
NPC152665	SGYGAUUUPXBOSA-PTSVTHRZSA-N	n.a.	n.a.	45690	360.21	-1.351	-0.396	1.08	7.0	3.0	113.29	14.0	0.0	InChI=1S/C37H59NO11/c1-8-19(4)30(41)47-25-12-13-32(5)23-14-22(39)28-35(32,49-37(23,25)46)15-21-20-17-38-16-18(3)10-11-24(38)34(7,44)26(20)27(40)29(36(21,28)45)48-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19?,20?,21?,22+,23?,24-,25-,26?,27+,28?,29?,32-,33?,34+,35+,36-,37-/m0/s1	SGYGAUUUPXBOSA-PTSVTHRZSA-N	CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C3C[C@H](C4[C@@]2(CC2C5CN6C[C@@H](C)CC[C@H]6[C@](C)(C5[C@H](C([C@@]42O)OC(=O)C(C)(CC)O)O)O)O[C@]13O)O
NPC152668	Callyspongynic Acid	(E,30S)-30-hydroxydotriacont-28-en-2,9,14,19,21,31-hexaynoic acid	CHEMBL465330	636783	470.28	-4.948	3.073	6.334	3.0	2.0	57.53	14.0	0.0	InChI=1S/C32H38O3/c1-2-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)35/h1,27,29,31,33H,3,5,7-8,10,12,17-26H2,(H,34,35)/b29-27+/t31-/m1/s1	DDVIOADGWIMPIO-ISGQOPDGSA-N	C#C[C@H](/C=C/CCCCCC#CC#CCCCC#CCCCC#CCCCCCC#CC(=O)O)O
NPC152680	Cularidine	n.a.	CHEMBL455633	442203	327.15	-2.374	2.793	2.61	5.0	1.0	51.16	2.0	4.0	InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1	ITGZZZYNPULRNZ-ZDUSSCGKSA-N	CN1CCc2ccc(c3c2[C@@H]1Cc1cc(c(cc1O3)OC)OC)O
NPC152684	3,4-Dimethyl-Pent-2-Enoic Acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-Ethyl)-10-Methyl-13-(S)-Methyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Amide	(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-2-enamide	CHEMBL359415	44364861	456.41	-5.29	5.239	6.739	3.0	1.0	32.34	6.0	4.0	InChI=1S/C30H52N2O/c1-19(2)20(3)17-28(33)31-23-13-15-29(5)22(18-23)9-10-24-26-12-11-25(21(4)32(7)8)30(26,6)16-14-27(24)29/h17,19,21-27H,9-16,18H2,1-8H3,(H,31,33)/b20-17+/t21-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1	GQPGTQPICSXROA-GGKHHMRBSA-N	OC(=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)/C=C(/C(C)C)\C
NPC152695	3-Epi-20-Hydroxyecdysone	(2S,3S,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one	CHEMBL2087157	70686927	480.31	-3.116	0.441	1.423	7.0	6.0	138.45	5.0	4.0	InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19-,20-,21-,22+,24+,25+,26+,27+/m0/s1	NKDFYOWSKOHCCO-ZKSFWNCQSA-N	O[C@H]1C[C@@]2(C)[C@@H](C[C@@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
NPC1527	1-Methoxyphenazine	1-methoxyphenazine	CHEMBL1802197	76137	210.08	-2.449	2.793	2.496	3.0	0.0	35.01	1.0	3.0	InChI=1S/C13H10N2O/c1-16-12-8-4-7-11-13(12)15-10-6-3-2-5-9(10)14-11/h2-8H,1H3	ZYDGCYWJDWIJCS-UHFFFAOYSA-N	COc1cccc2c1nc1ccccc1n2
NPC152707	RZKDTKSGADGQJJ-UXBLZVDNSA-N	n.a.	n.a.	n.a.	460.17	-4.088	3.299	5.286	6.0	2.0	93.06	0.0	5.0	InChI=1S/C9H9NS/c11-7-6-10-8-9-4-2-1-3-5-9/h1-7H,8H2/b10-6+	RZKDTKSGADGQJJ-UXBLZVDNSA-N	c1ccc(cc1)C/N=C/C=S
NPC152713	UYIYIORQTPHONM-UAFUOGDXSA-N	n.a.	n.a.	101377894	976.47	-4.115	2.719	3.334	19.0	5.0	257.19	15.0	9.0	InChI=1S/C50H72O19/c1-23(52)30-16-19-50-48(30,6)43(63-26(4)53)41(66-44(58)27-12-10-9-11-13-27)42-47(5)17-15-29(20-28(47)14-18-49(42,50)69-50)64-33-21-31(59-7)38(24(2)61-33)67-46-37(57)40(60-8)39(25(3)62-46)68-45-36(56)35(55)34(54)32(22-51)65-45/h9-13,24-25,28-43,45-46,51,54-57H,14-22H2,1-8H3/t24-,25-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,45+,46+,47+,48+,49+,50-/m1/s1	UYIYIORQTPHONM-UAFUOGDXSA-N	CC(=O)[C@@H]1CC[C@@]23[C@]1(C)[C@@H]([C@H]([C@@H]1[C@@]4(C)CC[C@@H](C[C@@H]4CC[C@@]21O3)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O)OC)OC(=O)c1ccccc1)OC(=O)C
NPC152718	(E)-N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-4-Oxo-1,2,3,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide	(E)-N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide	CHEMBL343780	44358068	440.34	-4.864	4.268	4.172	4.0	0.0	49.74	4.0	4.0	InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,18-22,24H,9,11-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,24-,27+,28+/m0/s1	HZOTXNIDOKRKQY-KQFGCDFKSA-N	C/C=C(/C(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1=O)C)O)\C
NPC152722	Leonuriside	(2S,3R,4S,5S,6R)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL464406	14237626	332.11	-0.528	-0.514	-0.628	9.0	5.0	138.07	5.0	2.0	InChI=1S/C14H20O9/c1-20-7-3-6(16)4-8(21-2)13(7)23-14-12(19)11(18)10(17)9(5-15)22-14/h3-4,9-12,14-19H,5H2,1-2H3/t9-,10-,11+,12-,14+/m1/s1	NOQYJICHFNSIFZ-DIACKHNESA-N	OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC152728	PUEDXDXTWYRMDP-WWBXUTOGSA-N	n.a.	n.a.	n.a.	338.25	-3.563	2.055	2.7	4.0	4.0	80.92	1.0	4.0	InChI=1S/C20H34O4/c1-17(2)9-13(22)10-18(3)14(17)6-7-19-8-12(4-5-15(18)19)20(24,11-21)16(19)23/h12-16,21-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,18-,19-,20+/m1/s1	PUEDXDXTWYRMDP-WWBXUTOGSA-N	CC1(C)C[C@H](C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](CO)([C@@H]3O)O)O
NPC152743	OXVUXGFZHDKYLS-MQIWQSRXSA-N	n.a.	n.a.	93961278	488.35	-4.176	4.361	4.87	5.0	4.0	97.99	1.0	5.0	InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/p-1/t17-,19-,20-,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1	OXVUXGFZHDKYLS-MQIWQSRXSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@H](C(C)(C)[C@H]5CC[C@@]34C)O)O)[C@H]2[C@]1(C)O)C(=O)[O-]
NPC152749	CAVFYDHVOPETLG-UHFFFAOYSA-N	n.a.	n.a.	5315567	306.18	-4.987	4.627	4.973	4.0	0.0	52.6	11.0	1.0	InChI=1S/C18H26O4/c1-4-7-12-21-17(19)15-10-8-9-11-16(15)18(20)22-13-14(5-2)6-3/h8-11,14H,4-7,12-13H2,1-3H3	CAVFYDHVOPETLG-UHFFFAOYSA-N	CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CC
NPC152752	IEWLKNYJNWFEKE-IGDMNXAZSA-N	n.a.	n.a.	101665688	1102.56	-3.488	2.045	2.335	23.0	12.0	359.97	14.0	9.0	InChI=1S/C54H86O23/c1-49(2)15-17-54(48(68)77-46-38(65)35(62)32(59)26(21-56)72-46)18-16-52(6)23(24(54)19-49)9-10-29-51(5)13-12-30(50(3,4)28(51)11-14-53(29,52)7)73-47-39(66)40(74-45-37(64)34(61)31(58)25(20-55)70-45)41(42(76-47)43(67)69-8)75-44-36(63)33(60)27(22-57)71-44/h9,24-42,44-47,55-66H,10-22H2,1-8H3/t24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1	IEWLKNYJNWFEKE-IGDMNXAZSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O3)O[C@H]3[C@@H]([C@H]([C@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC152759	Docosane-1,22-Diol	docosane-1,22-diol	CHEMBL470773	347359	342.35	-6.324	3.753	7.777	2.0	2.0	40.46	21.0	0.0	InChI=1S/C22H46O2/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24/h23-24H,1-22H2	HIBKFQRBONXURO-UHFFFAOYSA-N	C(CCCCCCCCCCCO)CCCCCCCCCCO
NPC152763	CCDSUOOQSHYTJB-PMUMKWKESA-N	n.a.	n.a.	5321813	657.47	-6.738	4.721	9.153	9.0	2.0	109.69	19.0	5.0	InChI=1S/C18H26O4/c1-11(2)12(3)9-15(19)21-14-7-8-18(6)13(17(14,4)5)10-16(20)22-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14+,18+/m0/s1	CCDSUOOQSHYTJB-PMUMKWKESA-N	CC(=C(C)CC(=O)O[C@@H]1C=C[C@]2(C)[C@@H](CC(=O)O2)C1(C)C)C
NPC152768	Methyl (E)-2-[(2S,3R,12Br)-3-Ethyl-8-Methoxy-1,2,3,4,6,7,12,12B-Octahydroindolo[2,3-A]Quinolizin-2-Yl]-3-Methoxyprop-2-Enoate	methyl (E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate	CHEMBL107364	11741588	398.22	-4.119	3.704	4.128	6.0	1.0	63.79	6.0	4.0	InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16-,19+/m0/s1	LELBFTMXCIIKKX-CGJCNEAHSA-N	CC[C@H]1CN2CCc3c4c(cccc4OC)[nH]c3[C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC152771	Sid22405478	[(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate	CHEMBL1538873	15945056	344.13	-3.417	2.863	2.751	6.0	1.0	85.97	3.0	3.0	InChI=1S/C19H20O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,15,17,21H,1-4H3/b10-5-/t15-,17-/m0/s1	KJWFOHVSTFGWGZ-ODZVBOMLSA-N	C/C=C(\C(=O)O[C@H]1[C@@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C
NPC152778	4-[(E)-2-[(1R,5R,6R,8Ar)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylidene-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-1-Yl]Ethenyl]-2H-Furan-5-One	4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one	CHEMBL1326087	9905648	332.2	-3.922	2.553	2.443	4.0	3.0	73.83	3.0	3.0	InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16?,17-,19+,20+/m1/s1	XMJAJFVLHDIEHF-XKZZETQMSA-N	OC[C@]1(C)[C@H](O)CC[C@@]2(C1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C
NPC15278	QEHQBLYCUVJSGZ-BGSHFNPISA-N	n.a.	n.a.	10795889	302.04	-3.568	1.758	2.335	7.0	5.0	131.36	1.0	3.0	InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-14-24-18(4)27-8-21(24)17(3)13-58-39(55)26-16-60-41(20(7-2)23(26)10-31(47)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3/b19-6+,20-7+/t17-,18+,21-,22-,23-,24+,27-,28+,29+,32+,33+,34-,35-,36+,37+,40-,41-,42-,43-/m0/s1	QEHQBLYCUVJSGZ-BGSHFNPISA-N	C/C=C/1\[C@H](CC(=O)OC[C@@H]2[C@@H](C)[C@@H]3C[C@H]2[C@@H](C)COC(=O)C2=CO[C@H](/C(=C/C)/[C@@H]2CC(=O)O3)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC152804	BVWCFOXBDSMXEP-UHFFFAOYSA-N	n.a.	n.a.	3009228	234.13	-3.871	2.676	2.794	3.0	0.0	43.37	5.0	1.0	InChI=1S/C14H18O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9H,7H2,1-4H3	BVWCFOXBDSMXEP-UHFFFAOYSA-N	CC(C)CC(=O)c1cc(ccc1OC)C(=O)C
NPC152807	KHCZTQXZRBKGKK-JPYJTQIMSA-N	n.a.	n.a.	n.a.	480.25	-3.6	3.712	6.428	6.0	3.0	96.22	10.0	3.0	InChI=1S/C29H36O6/c1-16(2)11-12-18(17(3)4)14-21-26(32)24(25(31)19-9-8-10-20(30)13-19)28-22(27(21)34-7)15-23(35-28)29(5,6)33/h8-10,13,18,23,30,32-33H,1,3,11-12,14-15H2,2,4-7H3/t18-,23+/m1/s1	KHCZTQXZRBKGKK-JPYJTQIMSA-N	C=C(C)CC[C@H](Cc1c(c(C(=O)c2cccc(c2)O)c2c(C[C@@H](C(C)(C)O)O2)c1OC)O)C(=C)C
NPC152816	VVRMXDLCKCNYAG-VFYFRBFKSA-N	n.a.	n.a.	n.a.	508.38	-3.804	3.462	3.365	6.0	4.0	110.52	6.0	4.0	InChI=1S/C30H52O6/c1-10-29(17(2)15-19(31)24(34)26(6,7)35)30(36-29)16-20(32)23-27(8,18(30)3)13-11-21-25(4,5)22(33)12-14-28(21,23)9/h17-21,23-24,31-32,34-35H,10-16H2,1-9H3/t17-,18+,19+,20+,21+,23-,24-,27-,28+,29-,30-/m1/s1	VVRMXDLCKCNYAG-VFYFRBFKSA-N	CC[C@@]1([C@H](C)C[C@@H]([C@H](C(C)(C)O)O)O)[C@]2(C[C@@H]([C@@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@H]2C)O)O1
NPC152818	RWRZWXXOIGHLQX-RHCFWTIKSA-N	n.a.	n.a.	102339346	342.2	-2.452	-0.119	1.338	6.0	2.0	108.74	16.0	0.0	InChI=1S/C18H30O6/c1-2-14(19)10-12-16(21)17(22)13-11-15(20)8-6-4-3-5-7-9-18(23)24/h10-13,15-17,20-22H,2-9H2,1H3,(H,23,24)/b12-10+,13-11+/t15-,16-,17-/m0/s1	RWRZWXXOIGHLQX-RHCFWTIKSA-N	CCC(=O)/C=C/[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O
NPC152825	AIAXUVMHQWTNBT-ZRDIBKRKSA-N	n.a.	n.a.	15834297	260.14	-4.918	4.037	3.873	3.0	0.0	43.37	6.0	1.0	InChI=1S/C16H20O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h5-8,10-11H,9H2,1-4H3/b12-10+	AIAXUVMHQWTNBT-ZRDIBKRKSA-N	CC(C)CC(=O)/C=C(\C)/c1ccc(cc1)C(=O)OC
NPC152826	KBEBGUQPQBELIU-HJWRWDBZSA-N	n.a.	n.a.	5284656	776.3	-3.764	2.303	4.315	14.0	1.0	179.42	13.0	8.0	InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-	KBEBGUQPQBELIU-HJWRWDBZSA-N	CCOC(=O)/C=C\c1ccccc1
NPC152829	YTNIUPZRMQLHNV-KLLMKRNDSA-N	n.a.	n.a.	n.a.	372.35	-4.277	4.195	5.404	2.0	0.0	6.48	3.0	4.0	InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19+,20-,21+,22-,23+,24-,25+/m0/s1	YTNIUPZRMQLHNV-KLLMKRNDSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]12C)N(C)C)N(C)C
NPC152851	CCVTZKAXOLTFNE-UHFFFAOYSA-N	n.a.	n.a.	n.a.	330.04	-4.6	1.691	1.71	8.0	2.0	119.34	2.0	4.0	InChI=1S/C16H10O8/c1-21-7-3-5(17)13-11-9(7)15(19)23-14-6(18)4-8(22-2)10(12(11)14)16(20)24-13/h3-4,19-20H,1-2H3	CCVTZKAXOLTFNE-UHFFFAOYSA-N	COc1cc(=O)c2c3c1c(O)oc1c(=O)cc(c(c31)c(O)o2)OC
NPC152857	LVTJOONKWUXEFR-NDWSBZQQSA-N	n.a.	n.a.	53384936	1048.55	-3.045	2.177	1.732	22.0	13.0	346.06	14.0	9.0	InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22+,23+,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51+/m0/s1	LVTJOONKWUXEFR-NDWSBZQQSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](C)O2)O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC152872	OHGAQNFIUCKPAY-MRXNPFEDSA-N	n.a.	n.a.	n.a.	204.19	-4.584	4.172	5.261	0.0	0.0	0.0	1.0	2.0	InChI=1S/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3/t16-/m1/s1	OHGAQNFIUCKPAY-MRXNPFEDSA-N	CC(=CCc1c(cc2c(c1O)c(=O)c1c(C[C@H](C(=C)C)O)c(c(cc1o2)O)OC)OC)C
NPC152896	WXANZVVNRUXETF-XOWTYJCDSA-N	n.a.	n.a.	14890558	522.23	-5.267	3.901	4.649	8.0	1.0	92.68	8.0	4.0	InChI=1S/C30H34O8/c1-16-13-19-14-21(31)26(34-4)28(36-6)23(19)24-20(15-22(33-3)27(35-5)29(24)37-7)25(17(16)2)38-30(32)18-11-9-8-10-12-18/h8-12,14-17,25,31H,13H2,1-7H3/t16-,17-,25+/m0/s1	WXANZVVNRUXETF-XOWTYJCDSA-N	C[C@H]1Cc2cc(c(c(c2-c2c(cc(c(c2OC)OC)OC)[C@@H]([C@H]1C)OC(=O)c1ccccc1)OC)OC)O
NPC152897	Polyporenic Acid B	(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid	CHEMBL461276	9805290	482.34	-5.084	4.049	5.187	4.0	2.0	74.6	6.0	4.0	InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31+/m1/s1	KPKYWYZPIVAHKU-WMNQUVFJSA-N	CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)O)C(=O)O
NPC152899	NEWMWGLPJQHSSQ-PMICRNDLSA-N	n.a.	n.a.	24764419	676.38	-4.593	3.64	3.911	11.0	4.0	156.67	4.0	9.0	InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30?,32+,33-,34+,35-,36+,37-/m1/s1	NEWMWGLPJQHSSQ-PMICRNDLSA-N	C[C@@H]1C[C@@]2([C@H]3[C@@](C)(C(O)O2)O3)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@H](CC[C@]65C[C@@]46C[C@H]([C@]3(C)[C@@H]12)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC152901	WAGHSYJXJAHWPX-VFTVYWMSSA-N	n.a.	n.a.	50994390	438.35	-5.937	5.299	7.365	2.0	0.0	26.3	2.0	5.0	InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21-,22+,23+,25+,28-,29+,30-/m1/s1	WAGHSYJXJAHWPX-VFTVYWMSSA-N	CC(=C[C@@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C
NPC152912	HULVBFBDOCMWOT-HULFFUFUSA-N	n.a.	n.a.	5368943	180.19	-4.66	4.378	4.797	0.0	0.0	0.0	7.0	0.0	InChI=1S/C13H24/c1-4-5-6-7-8-9-10-11-12-13(2)3/h9-13H,4-8H2,1-3H3/b10-9+,12-11+	HULVBFBDOCMWOT-HULFFUFUSA-N	CCCCCC/C=C/C=C/C(C)C
NPC152914	NNDHDYDFEDRMGH-MVWZWCQKSA-N	n.a.	n.a.	24884114	586.33	-4.452	2.743	2.394	10.0	4.0	132.94	9.0	7.0	InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22?,23-,24+,25-,26+,28?,29+,30-,31?,32?/m1/s1	NNDHDYDFEDRMGH-MVWZWCQKSA-N	CCN1C[C@@]2(CCC(C34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)(C([C@H]([C@H]23)OC)(C14)O)O)OC)OC)COC(=O)c1ccccc1N
NPC15292	IOIWOCVJQKEBIJ-HAIMYCBVSA-N	n.a.	n.a.	n.a.	456.4	-6.427	5.901	7.295	2.0	1.0	29.46	1.0	5.0	InChI=1S/C31H52O2/c1-27(2)23-13-16-29(5)19-20-9-11-22-28(3,4)26(33-8)15-18-30(22,6)21(20)10-12-24(29)31(23,7)17-14-25(27)32/h9,21-26,32H,10-19H2,1-8H3/t21-,22-,23-,24-,25-,26-,29-,30+,31-/m0/s1	IOIWOCVJQKEBIJ-HAIMYCBVSA-N	CC1(C)[C@@H]2CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O)OC
NPC152927	XXZPYJHULCBZPT-BQBZGAKWSA-N	n.a.	n.a.	15167929	301.09	-1.225	-1.518	-3.58	10.0	5.0	164.86	9.0	1.0	InChI=1S/C11H15N3O7/c12-6(10(17)18)1-2-8(15)13-7(11(19)20)5-14-4-3-9(16)21-14/h3-4,6-7H,1-2,5,12H2,(H,13,15)(H,17,18)(H,19,20)/t6-,7-/m0/s1	XXZPYJHULCBZPT-BQBZGAKWSA-N	C(CC(=N[C@@H](Cn1ccc(=O)o1)C(=O)O)O)[C@@H](C(=O)O)N
NPC152941	CURBMEXSVAURNA-GUYJKWIASA-N	n.a.	n.a.	n.a.	250.19	-4.2	3.244	3.383	2.0	0.0	26.3	1.0	3.0	InChI=1S/C16H26O2/c1-14(2)9-12-11(14)5-7-15(3)10-16(12,18-4)8-6-13(15)17/h11-12H,5-10H2,1-4H3/t11-,12+,15+,16-/m1/s1	CURBMEXSVAURNA-GUYJKWIASA-N	CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)C[C@@]2(CCC1=O)OC
NPC152942	(1R,3R,4S,5S)-3-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid	(1R,3R,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid	CHEMBL1552319	11870310	354.1	-1.363	-0.055	0.242	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16+/m0/s1	CWVRJTMFETXNAD-XGVQRKRESA-N	c1cc(c(cc1/C=C/C(=O)O[C@@H]1C[C@](C[C@@H]([C@@H]1O)O)(C(=O)O)O)O)O
NPC152946	3Alpha-Hydroxy-12-Methoxy-13-Methyl-Ent-Podocarp-6,8,11,13-Tetraene	(2R,4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthren-2-ol	CHEMBL3103099	76317304	286.19	-5.502	3.685	4.238	2.0	1.0	29.46	1.0	3.0	InChI=1S/C19H26O2/c1-12-10-13-6-7-16-18(2,3)17(20)8-9-19(16,4)14(13)11-15(12)21-5/h6-7,10-11,16-17,20H,8-9H2,1-5H3/t16-,17-,19+/m1/s1	VOAVINJXKSDKJS-LMMKCTJWSA-N	Cc1cc2C=C[C@@H]3C(C)(C)[C@@H](CC[C@@]3(C)c2cc1OC)O
NPC152949	N'-(4-Aminobutyl)Butane-1,4-Diamine	N'-(4-aminobutyl)butane-1,4-diamine	CHEMBL36119	368	159.17	0.878	-2.045	-0.682	3.0	5.0	64.07	8.0	0.0	InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2	UODZHRGDSPLRMD-UHFFFAOYSA-N	C(CCNCCCCN)CN
NPC152951	Cudraxanthone	1,5-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one	CHEMBL1224332	10449043	326.12	-3.34	2.851	4.667	5.0	2.0	79.9	3.0	3.0	InChI=1S/C19H18O5/c1-10(2)7-8-11-14(23-3)9-15-16(17(11)21)18(22)12-5-4-6-13(20)19(12)24-15/h4-7,9,20-21H,8H2,1-3H3	INFMYEMPDJIILH-UHFFFAOYSA-N	COc1cc2oc3c(O)cccc3c(=O)c2c(c1CC=C(C)C)O
NPC152964	AYXPYQRXGNDJFU-AOWZIMASSA-N	n.a.	n.a.	92812	222.2	-4.959	4.925	4.741	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1	AYXPYQRXGNDJFU-AOWZIMASSA-N	C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C
NPC152966	Isoadenolin K	n.a.	CHEMBL1802175	56659536	406.2	-3.95	0.679	1.348	7.0	4.0	116.45	2.0	6.0	InChI=1S/C22H30O7/c1-10-12-8-21(17(10)25)14(7-13(12)24)20-9-28-22(21,27)18(26)16(20)19(3,4)6-5-15(20)29-11(2)23/h7,12-13,15-18,24-27H,1,5-6,8-9H2,2-4H3/t12-,13+,15+,16-,17-,18+,20-,21+,22-/m1/s1	FVWUMQGTOQVUIL-PYFPKMBKSA-N	CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12C3=C[C@H](O)[C@H](C1)C(=C)[C@H]2O)O)(C)C
NPC152971	VCUCVBNQZJFUDR-HXGPBGDCSA-N	n.a.	n.a.	n.a.	442.38	-5.853	5.593	5.746	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H50O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21-,22+,24-,26-,27-,28+,29+,30+/m0/s1	VCUCVBNQZJFUDR-HXGPBGDCSA-N	C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@@]1(C)O
NPC152979	ICJSAPIMMCHSRJ-IZUZYRRNSA-N	n.a.	n.a.	n.a.	1124.6	-2.563	1.192	0.534	24.0	16.0	397.52	16.0	8.0	InChI=1S/C54H92O24/c1-22(2)10-9-14-53(7,78-48-43(70)39(66)36(63)29(75-48)21-71-46-41(68)37(64)33(60)26(18-55)72-46)31-13-15-52(6)23-11-12-30-50(3,4)45(25(58)17-51(30,5)24(23)16-32(59)54(31,52)8)77-49-44(40(67)35(62)28(20-57)74-49)76-47-42(69)38(65)34(61)27(19-56)73-47/h10,23-49,55-70H,9,11-21H2,1-8H3/t23-,24+,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46-,47+,48+,49+,51-,52+,53+,54+/m1/s1	ICJSAPIMMCHSRJ-IZUZYRRNSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H]([C@@H](C[C@]4(C)[C@H]3C[C@H]([C@]12C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C
NPC152985	DLRVVLDZNNYCBX-GFXIWMCJSA-N	n.a.	n.a.	24802156	342.12	-0.059	-3.039	-2.776	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3?,4?,5-,6-,7-,8-,9?,10?,11-,12-/m1/s1	DLRVVLDZNNYCBX-GFXIWMCJSA-N	C(C1[C@H]([C@H](C([C@H](OCC2[C@H]([C@H](C([C@H](O)O2)O)O)O)O1)O)O)O)O
NPC152989	DTGKSKDOIYIVQL-XKSSXDPKSA-N	n.a.	n.a.	61060	348.14	-6.542	4.001	5.653	4.0	0.0	44.76	6.0	3.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1	DTGKSKDOIYIVQL-XKSSXDPKSA-N	CC1(C)[C@H]2CC[C@@]1(C)[C@@H](C2)O
NPC152990	SBUXJGHRQRTMGD-JXMROGBWSA-N	n.a.	n.a.	7958303	371.17	-4.463	3.289	2.826	6.0	1.0	66.02	10.0	2.0	InChI=1S/C21H25NO5/c1-24-17-8-5-15(6-9-17)11-12-22-20(23)10-7-16-13-18(25-2)21(27-4)19(14-16)26-3/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+	SBUXJGHRQRTMGD-JXMROGBWSA-N	COc1ccc(cc1)CCN=C(/C=C/c1cc(c(c(c1)OC)OC)OC)O
NPC153007	(+)-Axillaridine A	N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide	CHEMBL335133	3004425	462.32	-5.038	4.448	4.979	4.0	0.0	49.74	4.0	5.0	InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1	ZMAOKPMWBVUQPK-IWDJEAQTSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(=CC[C@]4(C)[C@H]3CC[C@]12C)N=C(c1ccccc1)O)N(C)C
NPC153008	7-Methoxy-3-(6-Methoxy-1,3-Benzodioxol-5-Yl)Chromen-4-One	7-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one	CHEMBL1976532	343083	326.08	-5.669	3.043	3.498	6.0	0.0	67.13	3.0	4.0	InChI=1S/C18H14O6/c1-20-10-3-4-11-15(5-10)22-8-13(18(11)19)12-6-16-17(24-9-23-16)7-14(12)21-2/h3-8H,9H2,1-2H3	MSPWKPQQHHCXLR-UHFFFAOYSA-N	COc1ccc2c(c1)occ(c1cc3c(cc1OC)OCO3)c2=O
NPC153017	NIFSYUFGZVWGGD-UHFFFAOYSA-N	n.a.	n.a.	10096070	1104.54	-2.781	0.52	-0.002	24.0	14.0	391.2	12.0	9.0	InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2	NIFSYUFGZVWGGD-UHFFFAOYSA-N	c1ccc(cc1)CCC(=O)c1c(c(Cc2ccccc2O)c(c2c(=O)c3ccccc3oc12)O)O
NPC15303	VHLUROMCVXTWNM-PTHSTZKBSA-N	n.a.	n.a.	10044788	372.16	-4.594	3.067	3.134	6.0	1.0	66.38	6.0	4.0	InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16+,21?/m0/s1	VHLUROMCVXTWNM-PTHSTZKBSA-N	COc1ccc(C[C@H]2COC([C@@H]2Cc2ccc3c(c2)OCO3)O)cc1OC
NPC153031	VGVDLJNNDOFWKT-HQHREHCSSA-N	n.a.	n.a.	11968480	332.07	-1.126	-0.339	-0.909	10.0	7.0	177.14	4.0	2.0	InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13+/m1/s1	VGVDLJNNDOFWKT-HQHREHCSSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O)O1)O)O)O
NPC153036	Prostratin	n.a.	CHEMBL170518	454217	390.2	-3.682	1.661	2.273	6.0	3.0	104.06	3.0	4.0	InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1	BOJKFRKNLSCGHY-HXGSDTCMSA-N	OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C
NPC153045	IXVOMMDBCFWZHD-UHFFFAOYSA-N	n.a.	n.a.	n.a.	396.14	-2.548	1.036	1.368	9.0	2.0	135.8	5.0	3.0	InChI=1S/C11H12O5/c1-5-9(14)7(4-12)10(15)8(6(2)13)11(5)16-3/h4,14-15H,1-3H3	IXVOMMDBCFWZHD-UHFFFAOYSA-N	Cc1c(c(C=O)c(c(C(=O)C)c1OC)O)O
NPC153046	FRMCCTDTYSRUBE-HVNMYJMUSA-N	n.a.	n.a.	9794468	220.18	-4.348	4.406	4.315	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+/m1/s1	FRMCCTDTYSRUBE-HVNMYJMUSA-N	C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)O)C2(C)C
NPC153053	Mehp	2-(2-ethylhexoxycarbonyl)benzoic acid	CHEMBL1867438	20393	278.15	-3.733	3.152	4.315	4.0	1.0	63.6	9.0	1.0	InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)	DJDSLBVSSOQSLW-UHFFFAOYSA-N	CCCCC(COC(=O)c1ccccc1C(=O)O)CC
NPC153055	WXUISPWOIMGQAO-DMTCNVIQSA-N	n.a.	n.a.	6951610	144.04	-0.015	0.297	-0.427	4.0	3.0	73.83	1.0	1.0	InChI=1S/C6H8O4/c1-3-4(5(7)8)2-10-6(3)9/h3-4H,2H2,1H3,(H,7,8)/t3-,4+/m1/s1	WXUISPWOIMGQAO-DMTCNVIQSA-N	C[C@@H]1[C@H](COC1=O)C(=O)O
NPC153056	DBMYJNREMDOYPY-XMCJHVAISA-N	n.a.	n.a.	101938904	696.21	-4.932	2.175	2.698	15.0	8.0	242.13	13.0	5.0	InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32+,33-,34+,35-/m1/s1	DBMYJNREMDOYPY-XMCJHVAISA-N	c1cc(ccc1/C=C/C(=O)OC[C@]1(CO[C@H]([C@@H]1O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O)O)O)O)O
NPC153072	YFIOFUXOTTZTHS-OAAXGKTJSA-N	n.a.	n.a.	n.a.	450.3	-3.842	3.484	3.097	6.0	4.0	99.38	3.0	5.0	InChI=1S/C26H42O6/c1-14(27)18-6-7-19-17-5-4-15-12-16(32-24-23(30)22(29)21(28)13-31-24)8-10-25(15,2)20(17)9-11-26(18,19)3/h4,14,16-24,27-30H,5-13H2,1-3H3/t14-,16-,17-,18+,19-,20-,21-,22-,23+,24-,25-,26+/m0/s1	YFIOFUXOTTZTHS-OAAXGKTJSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O
NPC153085	QXQSONDGTHTLKY-BXNDLAGWSA-N	n.a.	CHEMBL388861	16756207	514.29	-4.774	3.777	4.144	7.0	2.0	93.82	4.0	7.0	InChI=1S/C30H42O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h7,13,17,19-20,22-23,25-26,32H,5-6,8-12,14-16H2,1-4H3/t17-,19-,20+,22+,23-,25+,26+,27+,28-,29+,30-/m1/s1	QXQSONDGTHTLKY-BXNDLAGWSA-N	C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]34[C@@H]2CC[C@]2(C)C(=CC[C@]32O4)C2=CC(=O)OC2)C1)OC)O
NPC153088	Miltiodiol	5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one	CHEMBL1813350	11011966	298.16	-4.156	3.492	4.659	3.0	2.0	57.53	1.0	3.0	InChI=1S/C19H22O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10,21-22H,7-8H2,1-4H3	CEIJAQIIDANFLF-UHFFFAOYSA-N	O=C1CCC(c2c1c1c(cc2)cc(c(c1O)O)C(C)C)(C)C
NPC153094	SPZXMDFSIVOCCT-ULWDUUAYSA-N	n.a.	n.a.	n.a.	426.2	-5.73	3.447	4.49	6.0	0.0	90.04	9.0	3.0	InChI=1S/C25H30O6/c1-15(9-8-12-25(5)16(2)31-25)23(29)30-14-24(3,4)13-19-20(26)17-10-6-7-11-18(17)21(27)22(19)28/h6-7,9-11,16,28H,8,12-14H2,1-5H3/b15-9+/t16-,25+/m1/s1	SPZXMDFSIVOCCT-ULWDUUAYSA-N	C/C(=C\CC[C@@]1(C)[C@@H](C)O1)/C(=O)OCC(C)(C)CC1=C(C(=O)c2ccccc2C1=O)O
NPC153095	Strigol	(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one	CHEMBL2270918	5281396	346.14	-3.736	2.732	3.304	6.0	2.0	89.13	2.0	4.0	InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1	VOFXXOPWCBSPAA-KCNJUGRMSA-N	CC1=C[C@H](O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CC[C@@H]4O)OC1=O
NPC153115	VJEVXTUVNQQJJL-LDLULOGXSA-N	n.a.	n.a.	100953253	828.23	-3.18	-0.272	-0.283	22.0	11.0	343.65	12.0	6.0	InChI=1S/C36H44O22/c1-11-30(53-12(2)38)27(47)29(49)35(52-11)58-33-26(46)23(43)20(10-51-34-28(48)25(45)22(42)19(9-37)55-34)56-36(33)57-32-24(44)21-16(41)7-14(39)8-18(21)54-31(32)13-4-5-15(40)17(6-13)50-3/h4-8,11,19-20,22-23,25-30,33-37,39-43,45-49H,9-10H2,1-3H3/t11-,19+,20+,22+,23+,25-,26-,27-,28+,29+,30-,33+,34+,35-,36-/m0/s1	VJEVXTUVNQQJJL-LDLULOGXSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)OC)O)O)O)O)O)O)O)OC(=O)C
NPC153128	AVFORCKFTWHFAR-ZSIFGTMLSA-N	n.a.	n.a.	11954194	342.07	-3.744	1.638	2.158	7.0	3.0	113.29	3.0	3.0	InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1	AVFORCKFTWHFAR-ZSIFGTMLSA-N	C/C(=C/C(=O)O)/C=C/[C@]1(C(=CC(=O)C[C@]1(C)CO)C)O
NPC15313	UOYTYFVNDNZIOW-VZDSUCBGSA-N	n.a.	n.a.	12096952	912.54	-3.65	3.643	3.338	16.0	10.0	257.68	7.0	8.0	InChI=1S/C21H24N2O3/c1-9-12-7-14-21(2)10(8-23(9)14)3-4-13(24)15-11-5-6-26-20(25)16(11)17(18(15)21)19(12)22/h9-10,12,14H,3-8,22H2,1-2H3/t9-,10+,12+,14+,21+/m0/s1	UOYTYFVNDNZIOW-VZDSUCBGSA-N	C[C@H]1[C@H]2C[C@@H]3[C@@]4(C)[C@H](CCC(=O)C5=C4C(=C2N)C2=C5CCOC2=O)CN13
NPC153146	RCUKPOURTPUMHT-ZDUSSCGKSA-N	n.a.	n.a.	n.a.	618.05	-3.232	1.827	1.455	12.0	10.0	200.64	12.0	4.0	InChI=1S/C22H24Br2N10O2/c23-11-6-15(29-8-11)19(35)27-4-1-2-14-18(34-22(26)32-14)13(17-10-31-21(25)33-17)3-5-28-20(36)16-7-12(24)9-30-16/h1-2,6-10,13,29-30H,3-5H2,(H,27,35)(H,28,36)(H3,25,31,33)(H3,26,32,34)/t13-/m0/s1	RCUKPOURTPUMHT-ZDUSSCGKSA-N	C(=Cc1c([C@@H](CCNC(=O)c2cc(c[nH]2)Br)c2c[nH]c(=N)[nH]2)[nH]c(=N)[nH]1)CNC(=O)c1cc(c[nH]1)Br
NPC153149	ZDLZDPFUIWTENT-RKQHYHRCSA-N	n.a.	n.a.	10313649	316.12	-0.876	-0.109	-0.382	8.0	4.0	117.84	5.0	2.0	InChI=1S/C14H20O8/c1-19-8-4-3-7(5-9(8)20-2)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1	ZDLZDPFUIWTENT-RKQHYHRCSA-N	COc1ccc(cc1OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC153156	CGRXLBAUHIVAEZ-FLTJSSMESA-N	n.a.	n.a.	n.a.	404.15	-3.474	2.291	2.29	8.0	1.0	115.57	6.0	3.0	InChI=1S/C21H24O8/c1-10(2)19(24)27-15-8-11(3)14(23)6-7-21(5)18(29-21)17-16(15)13(20(25)28-17)9-26-12(4)22/h15,17-18H,1,3,6-9H2,2,4-5H3/t15-,17-,18-,21+/m1/s1	CGRXLBAUHIVAEZ-FLTJSSMESA-N	C=C(C)C(=O)O[C@@H]1CC(=C)C(=O)CC[C@@]2(C)[C@@H]([C@H]3C1=C(COC(=O)C)C(=O)O3)O2
NPC153170	YNJGXQUTVLYUEZ-AKZSVLAMSA-N	n.a.	n.a.	46866590	252.28	-7.14	5.317	8.536	0.0	0.0	0.0	10.0	1.0	InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3/b14-11+/t21-,22+,24+,25-,26-/m1/s1	YNJGXQUTVLYUEZ-AKZSVLAMSA-N	CC(=CCC[C@@]1(C)CC=C2CO[C@H]3C[C@](C)(OC)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C)C
NPC153171	HUMPYOCQOJFKOK-MHWRWJLKSA-N	n.a.	n.a.	n.a.	328.17	-4.29	3.473	4.196	4.0	1.0	59.67	7.0	2.0	InChI=1S/C20H24O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12,21H,4,8,11,13H2,1-3H3/b16-10+	HUMPYOCQOJFKOK-MHWRWJLKSA-N	CC(=CCC/C(=C\COc1cc(=O)oc2cccc(C)c12)/CO)C
NPC153175	FWNRILWHNGFAIN-RJFLCFCFSA-N	n.a.	n.a.	n.a.	268.22	-6.038	4.818	5.992	0.0	0.0	0.0	4.0	1.0	InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8-,16-10+,17-13-,19-14+	FWNRILWHNGFAIN-RJFLCFCFSA-N	C=C/C(=C/C=C\C(=C/C=C/1\C(=CCCC1(C)C)C)\C)/C
NPC153195	KTPOZFYJWLGJGH-LPXQKFACSA-N	n.a.	n.a.	101117096	486.17	-3.742	3.296	4.28	7.0	6.0	130.61	5.0	5.0	InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3/t11-,12?,13?,15+/m1/s1	KTPOZFYJWLGJGH-LPXQKFACSA-N	CC1=CC(=O)C2C3[C@@H]1[C@]2(C)CCCC3(C)C
NPC153210	QHATYOWJCAQINT-JPFHKJGASA-N	n.a.	n.a.	5363092	320.27	-3.226	4.347	4.412	2.0	0.0	26.3	16.0	0.0	InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14H,3-6,9,12,15-20H2,1-2H3/b8-7-,11-10-,14-13-	QHATYOWJCAQINT-JPFHKJGASA-N	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC
NPC153214	ZVKOYCRXRKIGIP-JVQHIIJCSA-N	n.a.	CHEMBL507031	10865013	612.26	-4.244	2.133	3.452	11.0	1.0	151.73	10.0	5.0	InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)41-19(3)35)27(42-20(4)36)32(16-40-18(2)34)23(43-28(37)21-11-9-8-10-12-21)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m0/s1	ZVKOYCRXRKIGIP-JVQHIIJCSA-N	CC(=O)OC[C@]12[C@@H](C=C[C@H]3[C@H]2[C@](C)(OC3(C)C)C(=O)[C@@]2([C@@H]([C@H]1OC(=O)C)[C@@H](OC(=O)C)[C@H](C2)C)O)OC(=O)c1ccccc1
NPC153216	ASHAUBLELZYXKD-ZJKHXSAOSA-N	n.a.	n.a.	6326022	472.16	-1.73	-0.589	-0.511	12.0	7.0	195.6	9.0	3.0	InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1	ASHAUBLELZYXKD-ZJKHXSAOSA-N	c1ccc(cc1)/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC15322	DIKBNMPJIFNTFJ-MVYXEDNYSA-O	n.a.	n.a.	n.a.	1211.31	-3.136	0.878	2.041	30.0	14.0	464.33	24.0	8.0	InChI=1S/C56H58O30/c1-75-34-13-23(3-8-29(34)59)5-11-41(64)77-20-37-44(67)48(71)51(74)55(84-37)86-53-49(72)46(69)39(21-78-42(65)12-6-24-4-9-30(60)35(14-24)76-2)85-56(53)82-36-18-27-32(80-52(36)25-7-10-28(58)31(61)15-25)16-26(57)17-33(27)81-54-50(73)47(70)45(68)38(83-54)22-79-43(66)19-40(62)63/h3-18,37-39,44-51,53-56,67-74H,19-22H2,1-2H3,(H5-,57,58,59,60,61,62,63,64,65)/p+1/t37-,38-,39-,44-,45-,46-,47+,48+,49+,50-,51-,53-,54-,55+,56-/m1/s1	DIKBNMPJIFNTFJ-MVYXEDNYSA-O	COc1cc(ccc1O)C=CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](COC(=O)C=Cc2ccc(c(c2)OC)O)O[C@H]1Oc1cc2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O2)O)O)O)O)[o+]c1c1ccc(c(c1)O)O)O)O)O)O)O
NPC153221	IBBBJODOWHMIJZ-PAVOSUTLSA-N	n.a.	n.a.	5316355	796.31	-3.915	2.925	4.786	13.0	2.0	181.19	14.0	7.0	InChI=1S/C45H48O13/c1-25-31(54-26(2)46)23-44(42(4,5)52)34(25)35(48)37(56-40(50)29-18-12-8-13-19-29)43(6)32(55-39(49)28-16-10-7-11-17-28)22-33-45(24-53-33,58-27(3)47)36(43)38(44)57-41(51)30-20-14-9-15-21-30/h7-21,31-33,35-38,48,52H,22-24H2,1-6H3/t31-,32-,33+,35+,36?,37-,38-,43+,44-,45-/m0/s1	IBBBJODOWHMIJZ-PAVOSUTLSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)(C3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O
NPC153231	XUJRENMDCSKMFE-JSYAWONVSA-N	n.a.	n.a.	5321781	434.12	-2.018	1.525	1.347	10.0	6.0	166.14	7.0	3.0	InChI=1S/C21H22O10/c22-12-4-1-11(2-5-12)3-6-17(25)29-10-16-18(26)19(27)20(28)21(31-16)30-15-8-13(23)7-14(24)9-15/h1-9,16,18-24,26-28H,10H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1	XUJRENMDCSKMFE-JSYAWONVSA-N	c1cc(ccc1/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(cc(c2)O)O)O1)O)O)O)O
NPC153233	XUAASKRYNOBPBG-AMVBZWJASA-N	n.a.	n.a.	n.a.	238.19	-2.37	2.342	2.615	2.0	2.0	40.46	0.0	3.0	InChI=1S/C15H26O2/c1-13(2)11(17)8-15-6-4-5-14(3,9-15)7-10(16)12(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14-,15+/m1/s1	XUAASKRYNOBPBG-AMVBZWJASA-N	CC1(C)[C@@H](C[C@@]23CCC[C@](C)(C[C@H]([C@@H]13)O)C2)O
NPC153234	SDHTXBWLVGWJFT-CAYOSMHYSA-N	n.a.	n.a.	49867940	403.2	-4.588	3.115	2.742	7.0	2.0	84.53	5.0	6.0	InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12-,13+,15+,16-,18+,19-,20+/m0/s1	SDHTXBWLVGWJFT-CAYOSMHYSA-N	C=C1[C@@H]2CCC3[C@]45CO[C@]([C@H]([C@@H]5C(C)(C)CC[C@@H]4O)O)([C@@]3(C1=O)[C@@H]2O)O
NPC153239	Laurycolactone B	n.a.	CHEMBL1081423	46878903	316.13	-4.196	0.92	0.946	5.0	1.0	80.67	0.0	4.0	InChI=1S/C18H20O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3/t8-,12-,13+,14-,15-,17-,18+/m1/s1	CHTGFNQFMFSMRT-SGRYNZJISA-N	CC1=CC(=O)[C@]2(C1=CC(=O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C
NPC153248	KEACUMVIRAXAES-INIZCTEOSA-N	n.a.	n.a.	101621954	256.11	-5.374	3.4	3.953	3.0	0.0	27.69	3.0	3.0	InChI=1S/C16H16O3/c1-17-13-5-3-11(4-6-13)16-10-12-9-14(18-2)7-8-15(12)19-16/h3-9,16H,10H2,1-2H3/t16-/m0/s1	KEACUMVIRAXAES-INIZCTEOSA-N	COc1ccc(cc1)[C@@H]1Cc2cc(ccc2O1)OC
NPC15326	HQFMTRMPFIZQJF-MBBOGVHQSA-N	n.a.	n.a.	107452	504.17	-0.13	-2.882	-3.319	16.0	11.0	268.68	9.0	3.0	InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16?,17-,18+/m1/s1	HQFMTRMPFIZQJF-MBBOGVHQSA-N	C([C@@H]1[C@H]([C@@H]([C@](CO)(OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)O)O
NPC15328	XJHWACIVVQHWBH-JQOAIRLESA-N	n.a.	n.a.	24893445	708.5	-7.116	5.31	7.955	7.0	1.0	99.13	8.0	8.0	InChI=1S/C44H68O7/c1-26(45)50-35-15-17-40(7)31(38(35,3)4)13-19-42-21-28(9-11-33(40)42)30(23-42)37(47)49-25-44(48)24-43-20-14-32-39(5,6)36(51-27(2)46)16-18-41(32,8)34(43)12-10-29(44)22-43/h28-36,48H,9-25H2,1-8H3/t28?,29?,30?,31-,32-,33?,34?,35-,36-,40-,41-,42?,43?,44+/m1/s1	XJHWACIVVQHWBH-JQOAIRLESA-N	CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CCC34CC(CCC24)C(C3)C(=O)OC[C@]2(CC34CC[C@@H]5C(C)(C)[C@@H](CC[C@@]5(C)C4CCC2C3)OC(=O)C)O)C1(C)C
NPC153283	IMQLKJBTEOYOSI-GPIVLXJGSA-N	n.a.	n.a.	n.a.	659.86	-0.039	-1.425	-4.308	24.0	6.0	381.6	12.0	1.0	InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-	IMQLKJBTEOYOSI-GPIVLXJGSA-N	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
NPC153289	CHPUDVNXYIZPKX-FMIVXFBMSA-N	n.a.	n.a.	768471	281.14	-4.388	3.603	3.275	3.0	1.0	38.33	7.0	2.0	InChI=1S/C18H19NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,19,20)/b12-9+	CHPUDVNXYIZPKX-FMIVXFBMSA-N	COc1ccc(cc1)CCN=C(/C=C/c1ccccc1)O
NPC153297	SKNVIAFTENCNGB-GDLCADMTSA-N	n.a.	n.a.	15558827	244.11	-4.551	2.66	2.867	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13+,14-/m0/s1	SKNVIAFTENCNGB-GDLCADMTSA-N	CC1=C2C(=O)C=C(C)[C@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2
NPC153302	BFELOFVXWJZJNF-UHFFFAOYSA-N	n.a.	n.a.	616917	128.12	-1.962	2.62	2.516	1.0	1.0	20.23	5.0	0.0	InChI=1S/C23H28O8/c1-11-7-12-8-15-19(31-10-30-15)20(28-5)16(12)17-13(22(24)23(11,2)25)9-14(26-3)18(27-4)21(17)29-6/h8-9,11,22,24-25H,7,10H2,1-6H3	BFELOFVXWJZJNF-UHFFFAOYSA-N	CC1Cc2cc3c(c(c2-c2c(cc(c(c2OC)OC)OC)C(C1(C)O)O)OC)OCO3
NPC153319	ZLVXQJKCDNGHDK-UHFFFAOYSA-N	n.a.	n.a.	182266	365.13	-6.494	3.189	4.09	6.0	0.0	61.14	4.0	5.0	InChI=1S/C21H19NO5/c1-22(2)7-6-11-8-14(24-3)20-17-13(11)5-4-12-9-15-19(26-10-25-15)18(16(12)17)21(23)27-20/h4-5,8-9H,6-7,10H2,1-3H3/p+1	ZLVXQJKCDNGHDK-UHFFFAOYSA-N	C[NH+](C)CCc1cc(c2c3c1ccc1cc4c(c(c31)c(=O)o2)OCO4)OC
NPC153320	GXLQUHPXGLZNGE-VWSLVOSVSA-N	n.a.	n.a.	n.a.	594.16	-3.224	0.004	1.338	15.0	9.0	249.2	5.0	5.0	InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26+,27+/m0/s1	GXLQUHPXGLZNGE-VWSLVOSVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)Oc1cc(c2c(c1)oc(c1ccc(c(c1)O)O)c(c2=O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)O
NPC153336	BTNFVOSOJHJRTD-IFIIBHOOSA-N	n.a.	n.a.	n.a.	236.14	-2.696	1.47	0.998	3.0	3.0	60.69	6.0	0.0	InChI=1S/C14H20O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,7-8,10-11,13-17H,6,9,12H2,1H3/b3-2+,10-7+,11-8+/t13-,14-/m0/s1	BTNFVOSOJHJRTD-IFIIBHOOSA-N	C/C=C/C#C/C=C/[C@@H]([C@H](/C=C/CCCO)O)O
NPC153340	DZDKPIKBVMNBEA-ZJUUUORDSA-N	n.a.	n.a.	n.a.	196.07	-0.942	0.879	0.514	4.0	2.0	62.22	3.0	2.0	InChI=1S/C10H12O4/c1-13-8-4-6(2-3-7(8)12)10-9(5-11)14-10/h2-4,9-12H,5H2,1H3/t9-,10+/m1/s1	DZDKPIKBVMNBEA-ZJUUUORDSA-N	COc1cc(ccc1O)[C@H]1[C@@H](CO)O1
NPC153342	Catechin-3-O-Alpha-L-Rhamnopyranoside	(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one	CHEMBL3109441	76310272	434.12	-4.157	0.877	1.281	10.0	6.0	166.14	3.0	4.0	InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19-,20+,21-/m0/s1	VQUPQWGKORWZII-ZUSBORFQSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1C(=O)c2c(cc(cc2O[C@H]1c1ccc(cc1)O)O)O)O)O)O
NPC153344	BTVCDTWMBDQZMY-BCHFMIIMSA-N	n.a.	n.a.	102521923	456.21	-4.032	3.796	4.687	7.0	2.0	110.13	4.0	4.0	InChI=1S/C26H32O7/c1-11(2)9-13(27)16-14(28)10-15(29)17-19-18-21(30)24(5,6)23(31)25(7,8)22(18)33-26(19,12(3)4)32-20(16)17/h10-12,19,28-29H,9H2,1-8H3/t19-,26+/m1/s1	BTVCDTWMBDQZMY-BCHFMIIMSA-N	CC(C)CC(=O)c1c(cc(c2[C@@H]3C4=C(C(C)(C)C(=O)C(C)(C)C4=O)O[C@]3(C(C)C)Oc12)O)O
NPC153354	UVGUDMTZIJXYDY-XSWJKVCQSA-N	n.a.	n.a.	442970	384.35	-5.515	4.387	5.665	2.0	2.0	29.26	2.0	4.0	InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/t17-,20+,21+,22+,23-,25+,26-/m0/s1	UVGUDMTZIJXYDY-XSWJKVCQSA-N	C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H](C4(C)C)[NH+](C)C)[NH3+]
NPC153356	CXQAPRGJWIADOG-GJGXFFNJSA-N	n.a.	n.a.	101603172	471.23	-3.952	1.545	1.675	8.0	1.0	102.37	6.0	9.0	InChI=1S/C26H33NO7/c1-11-6-24-9-16-19-23(5)7-15(32-12(2)28)8-25(19)20(24)18(33-13(3)29)17(11)21(34-14(4)30)26(24,31)22(25)27(16)10-23/h15-22,31H,1,6-10H2,2-5H3/t15-,16-,17+,18+,19+,20+,21?,22-,23+,24+,25-,26-/m0/s1	CXQAPRGJWIADOG-GJGXFFNJSA-N	C=C1C[C@@]23C[C@H]4[C@@H]5[C@]6(C)C[C@@H](C[C@]75[C@@H]2[C@@H]([C@@H]1C([C@@]3([C@H]7N4C6)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC15336	KRZBCHWVBQOTNZ-KBGJWNOUSA-N	n.a.	n.a.	13604688	516.13	-2.593	0.955	1.931	12.0	7.0	211.28	9.0	3.0	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m0/s1	KRZBCHWVBQOTNZ-KBGJWNOUSA-N	c1cc(c(cc1/C=C/C(=O)O[C@H]1CC(C[C@@H](C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)(C(=O)O)O)O)O
NPC153363	FPPWIEZFMZZUPL-UHFFFAOYSA-N	n.a.	n.a.	44257449	286.08	-3.765	3.043	2.402	5.0	2.0	68.15	1.0	4.0	InChI=1S/C16H14O5/c1-19-15-6-14-10(5-12(15)18)11-7-20-13-4-8(17)2-3-9(13)16(11)21-14/h2-6,11,16-18H,7H2,1H3	FPPWIEZFMZZUPL-UHFFFAOYSA-N	COc1cc2c(cc1O)C1COc3cc(ccc3C1O2)O
NPC153370	(2R)-4-Amino-2-Azaniumyl-4-Oxobutanoate	(2R)-4-amino-2-azaniumyl-4-oxobutanoate	CHEMBL1232369	6991971;439600	132.05	-0.984	-1.237	-3.446	5.0	5.0	106.41	3.0	0.0	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1	DCXYFEDJOCDNAF-UWTATZPHSA-N	OC(=N)C[C@H](C(=O)O)N
NPC153375	FYBMGZSDYDNBFX-IFOVALFBSA-N	n.a.	n.a.	n.a.	610.15	-3.705	-0.059	0.247	16.0	10.0	269.43	6.0	5.0	InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1	FYBMGZSDYDNBFX-IFOVALFBSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O[C@@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O)O)O
NPC153382	BWAXOYJGXIEEOE-RGCMKSIDSA-N	n.a.	n.a.	10987385	204.19	-5.145	4.761	4.877	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,15-/m1/s1	BWAXOYJGXIEEOE-RGCMKSIDSA-N	CC1=C[C@@H]2C(C)(C)[C@H]3CC[C@@H](C)[C@@]23CC1
NPC153404	XPQQZWSBYLVWQT-BFEIJTHESA-N	n.a.	n.a.	11049720	530.14	-3.333	2.131	1.787	12.0	5.0	169.67	7.0	6.0	InChI=1S/C26H26O12/c27-7-19-22(28)23(29)24(30)26(38-19)33-9-14-8-32-25(31)21(14)20(12-1-3-15-17(5-12)36-10-34-15)13-2-4-16-18(6-13)37-11-35-16/h1-6,19-20,22-24,26-30H,7-11H2/t19-,22-,23+,24-,26-/m1/s1	XPQQZWSBYLVWQT-BFEIJTHESA-N	c1cc2c(cc1C(c1ccc3c(c1)OCO3)C1=C(COC1=O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OCO2
NPC153408	HQEBGENSMXBRMP-HKOMCSQCSA-N	n.a.	n.a.	n.a.	671.43	-4.271	4.689	5.578	12.0	5.0	171.8	11.0	2.0	InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24-,25-,27+,28-,29-,32-/m0/s1	HQEBGENSMXBRMP-HKOMCSQCSA-N	CCCCCC[C@H](C)[C@@H]1CC(=NCC(=N[C@@H](C(C)C)C(=N[C@H](CC(C)C)C(=N[C@@H](C)C(=N[C@@H](Cc2ccccc2)C(=O)O1)O)O)O)O)O
NPC153410	MRLGZVFLBTWJSX-ZQOQDGPXSA-N	n.a.	n.a.	14482771	700.31	-4.128	2.185	3.685	13.0	2.0	189.03	12.0	3.0	InChI=1S/C17H20O8/c1-7-5-10(12-8(13(7)20)3-2-4-9(12)19)24-17-16(23)15(22)14(21)11(6-18)25-17/h2-5,11,14-23H,6H2,1H3/t11-,14-,15+,16-,17-/m1/s1	MRLGZVFLBTWJSX-ZQOQDGPXSA-N	Cc1cc(c2c(cccc2O)c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC153413	RYGKALGARMELFA-OAHLLOKOSA-N	n.a.	n.a.	n.a.	306.15	-2.22	1.41	2.19	5.0	0.0	69.67	7.0	1.0	InChI=1S/C17H22O5/c1-11(10-21-13(3)19)6-16(20)22-15-7-14(9-18)17(4,5)8-12(15)2/h6-9,15H,10H2,1-5H3/t15-/m1/s1	RYGKALGARMELFA-OAHLLOKOSA-N	CC(=CC(=O)O[C@@H]1C=C(C=O)C(C)(C)C=C1C)COC(=O)C
NPC15342	BHQCQFFYRZLCQQ-PGHAKIONSA-N	n.a.	n.a.	160636	408.29	-3.413	3.299	3.128	5.0	4.0	97.99	4.0	4.0	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	BHQCQFFYRZLCQQ-PGHAKIONSA-N	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@@H]1C[C@H]3O)O
NPC15343	ISQUNAAALVXWGI-DFTZOVBQSA-N	n.a.	n.a.	14610541	660.34	-1.989	-0.177	-0.185	14.0	8.0	232.9	18.0	2.0	InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+	ISQUNAAALVXWGI-DFTZOVBQSA-N	C=CC(C)(CC/C=C(\C)/CC/C=C(\C)/CC(/C=C(\C)/C(=O)O)O)OC1C(C(C(C(CO)O1)O)O)OC1C(C(C(C(CO)O1)O)O)O
NPC153439	2-Pentadecanone	pentadecan-2-one	CHEMBL3273567	61303	226.23	-5.944	4.245	5.675	1.0	0.0	17.07	12.0	0.0	InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3	CJPNOLIZCWDHJK-UHFFFAOYSA-N	CCCCCCCCCCCCCC(=O)C
NPC153440	Withanolide F	(2R)-2-[(1S)-1-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one	CHEMBL488913	44562999	470.27	-4.458	1.922	2.594	6.0	3.0	104.06	2.0	5.0	InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31-33H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1	GQHHHBATDOXAEP-MEZCUPPISA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)O)O)O
NPC153441	DDVGNSDGGWHPQZ-UHFFFAOYSA-N	n.a.	n.a.	5319731	332.05	-3.607	1.412	2.089	8.0	5.0	140.59	2.0	3.0	InChI=1S/C16H12O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,17-20,22H,1H3	DDVGNSDGGWHPQZ-UHFFFAOYSA-N	COc1cc(cc2c1c(=O)c(c(c1cc(c(c(c1)O)O)O)o2)O)O
NPC153453	Evelynin	2-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione	CHEMBL1224594	46938776	360.12	-4.407	2.809	2.761	7.0	2.0	94.45	7.0	2.0	InChI=1S/C19H20O7/c1-23-15-8-5-11(9-16(15)24-2)13(20)7-6-12-14(21)10-17(25-3)18(22)19(12)26-4/h5,8-10H,6-7H2,1-4H3	RESAUZHVVYGGHO-UHFFFAOYSA-N	COc1ccc(cc1OC)C(=O)CCC1=C(C(=O)C(=CC1=O)OC)OC
NPC153458	QDTZHTJSNHSYDA-ISVAXAHUSA-N	n.a.	n.a.	11402824	264.06	-2.961	1.03	0.664	6.0	3.0	100.13	1.0	3.0	InChI=1S/C13H12O6/c14-6-3-9(16)11-10(4-6)19-5-7(12(11)17)13-8(15)1-2-18-13/h3-5,8,13-16H,1-2H2/t8-,13+/m0/s1	QDTZHTJSNHSYDA-ISVAXAHUSA-N	C1CO[C@H](c2coc3cc(cc(c3c2=O)O)O)[C@H]1O
NPC15346	JMQHOPANKAOTDB-CIYXZEJRSA-N	n.a.	n.a.	n.a.	688.41	-3.569	4.635	5.179	9.0	2.0	108.77	9.0	7.0	InChI=1S/C41H56N2O7/c1-21-17-42(5)19-30-23(3)33(15-28(21)30)49-40(46)38-36(25-8-11-27(44)12-9-25)39(37(38)26-10-13-32(45)35(14-26)48-7)41(47)50-34-16-29-22(2)18-43(6)20-31(29)24(34)4/h8-14,21-24,28-31,33-34,36-39,44-45H,15-20H2,1-7H3/t21-,22-,23-,24-,28-,29-,30-,31-,33+,34+,36-,37-,38+,39+/m0/s1	JMQHOPANKAOTDB-CIYXZEJRSA-N	C[C@H]1CN(C)C[C@H]2[C@H](C)[C@@H](C[C@@H]12)OC(=O)[C@@H]1[C@H](c2ccc(cc2)O)[C@H]([C@H]1c1ccc(c(c1)OC)O)C(=O)O[C@@H]1C[C@H]2[C@@H](C)CN(C)C[C@H]2[C@@H]1C
NPC153483	MVARJRSZLKCXMI-DFLFWYGNSA-M	n.a.	n.a.	21636224	426.19	-1.48	-0.126	-0.901	9.0	6.0	156.91	5.0	3.0	InChI=1S/C21H30O9/c1-8-4-14(23)13(10(3)20(27)28)5-12-9(2)15(6-11(8)12)29-21-19(26)18(25)17(24)16(7-22)30-21/h11-19,21-26H,1-7H2,(H,27,28)/p-1/t11-,12-,13+,14-,15-,16+,17+,18-,19+,21+/m0/s1	MVARJRSZLKCXMI-DFLFWYGNSA-M	C=C1C[C@@H]([C@H](C[C@H]2C(=C)[C@H](C[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=C)C(=O)[O-])O
NPC153497	OKNPZRJNRSGKME-ZKRIFWAISA-N	n.a.	n.a.	10972371	355.31	-4.413	4.174	5.425	4.0	2.0	58.56	18.0	0.0	InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20+,21+/m1/s1	OKNPZRJNRSGKME-ZKRIFWAISA-N	C=C[C@@](C)(CCC=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC153498	VFLQJBVJJLGBKM-JKSUJKDBSA-N	n.a.	n.a.	11748091	284.24	-5.502	3.968	5.52	3.0	1.0	46.53	12.0	1.0	InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3/t15-,16+/m0/s1	VFLQJBVJJLGBKM-JKSUJKDBSA-N	CCCCCCCCCCCC[C@@H]([C@H]1CCC(=O)O1)O
NPC1535	JFMCQBGTUJUOAB-VXGBXAGGSA-N	n.a.	n.a.	443143	224.19	-0.491	0.561	0.3	3.0	2.0	41.13	4.0	2.0	InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1	JFMCQBGTUJUOAB-VXGBXAGGSA-N	C1CCN[C@H](C1)CC(=O)C[C@H]1CCCCN1
NPC153500	DAWXNKFHSGLRPS-MGOLZIDOSA-N	n.a.	n.a.	5320960	608.14	-1.677	-0.24	-0.524	16.0	9.0	270.2	7.0	5.0	InChI=1S/C27H28O16/c28-6-13-18(31)21(34)23(36)26(42-13)40-11-3-1-2-9-15(11)20(33)16-10(17(9)30)4-8(25(38)39)5-12(16)41-27-24(37)22(35)19(32)14(7-29)43-27/h1-5,13-14,18-19,21-24,26-29,31-32,34-37H,6-7H2,(H,38,39)/t13-,14-,18-,19+,21+,22+,23-,24-,26-,27-/m1/s1	DAWXNKFHSGLRPS-MGOLZIDOSA-N	c1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)C(=O)O)C2=O
NPC153502	AZNDIKGKUJHYJB-DTXGANJQSA-N	n.a.	n.a.	56954823	332.2	-3.8	0.76	1.801	4.0	3.0	77.76	1.0	3.0	InChI=1S/C20H28O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,13-14,16-17,21,23-24H,1,8,10H2,2-5H3/t13-,14-,16-,17+,19+,20+/m1/s1	AZNDIKGKUJHYJB-DTXGANJQSA-N	C=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@H]([C@@H](C[C@@]23C)O)O)[C@H]1O
NPC153508	HQKOKDBCUSEPCE-FDPJPJEPSA-N	n.a.	n.a.	54608266	912.74	-6.861	5.793	17.565	8.0	1.0	108.36	51.0	1.0	InChI=1S/C57H100O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55(59)63-49-52(65-57(61)47-45-51-44-46-53(58)54(48-51)62-3)50-64-56(60)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-48,52,58H,4-43,49-50H2,1-3H3/b47-45-	HQKOKDBCUSEPCE-FDPJPJEPSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)/C=C\c1ccc(c(c1)OC)O
NPC153512	Ophioglonin	3,4,8,10-tetrahydroxy-5H-isochromeno[4,3-b]chromen-7-one	CHEMBL480269	11461162	314.04	-3.951	1.79	2.275	7.0	4.0	120.36	0.0	4.0	InChI=1S/C16H10O7/c17-6-3-10(19)12-11(4-6)23-15-7-1-2-9(18)13(20)8(7)5-22-16(15)14(12)21/h1-4,17-20H,5H2	XUFSGVREMRKLBR-UHFFFAOYSA-N	c1cc(c(c2COc3c(=O)c4c(cc(cc4oc3-c12)O)O)O)O
NPC153515	OYDWTLURLATONI-PTCMAQECSA-N	n.a.	n.a.	6325707	884.48	-3.546	1.202	1.901	17.0	10.0	274.75	8.0	8.0	InChI=1S/C45H72O17/c1-40(2)26-9-12-44(6)27(8-7-21-22-17-41(3,56)13-15-45(22,39(54)55)16-14-43(21,44)5)42(26,4)11-10-28(40)60-38-35(62-37-33(53)30(50)24(48)20-58-37)34(31(51)25(18-46)59-38)61-36-32(52)29(49)23(47)19-57-36/h7,22-38,46-53,56H,8-20H2,1-6H3,(H,54,55)/t22?,23-,24+,25+,26?,27?,28?,29-,30-,31-,32+,33+,34-,35+,36-,37-,38-,41?,42?,43?,44?,45?/m0/s1	OYDWTLURLATONI-PTCMAQECSA-N	CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(CCC34C)C(=O)O)O)C2(C)CCC1O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC153524	TXWFEKCXGJREKU-KTSQJCHOSA-N	n.a.	n.a.	16216519	748.44	-4.184	3.616	3.585	12.0	7.0	195.6	6.0	7.0	InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3/t20-,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1	TXWFEKCXGJREKU-KTSQJCHOSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)[C@@H]2C1=C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC153527	JCKXVEVCXNXGQW-KGLIPLIRSA-N	n.a.	n.a.	44257541	307.21	-2.93	2.504	2.463	4.0	1.0	49.77	2.0	4.0	InChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1	JCKXVEVCXNXGQW-KGLIPLIRSA-N	C[C@@H]1[C@H](C)Oc2c3c(cc(=O)oc3c3C=CC(C)(C)Oc3c2C1=O)c1ccccc1
NPC153528	MLOLVPCQYYACCM-IRWQIABSSA-N	n.a.	n.a.	n.a.	356.16	-5.507	4.188	5.124	5.0	1.0	72.81	4.0	3.0	InChI=1S/C21H24O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h9-10,13,17,19H,1,3,6-8H2,2,4-5H3/t13-,17+,19-/m0/s1	MLOLVPCQYYACCM-IRWQIABSSA-N	C=C(C)[C@H]1CCC2=C[C@H]([C@H](C(=C)C)c3cc(c(C1)o3)C(=O)OC)OC2=O
NPC153532	QLFHDTVFRVKLCZ-NJUFEYKYSA-N	n.a.	n.a.	n.a.	248.1	-3.282	2.219	3.211	4.0	1.0	59.67	2.0	2.0	InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21+,22+,23-,24-,25-,27-,28+,29+,30+/m0/s1	QLFHDTVFRVKLCZ-NJUFEYKYSA-N	CC1(C)[C@H](CC[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@@H]([C@]5(C)CO)O)CC3=CC(=O)[C@@H]12)O
NPC153538	Dendroarboreol A	(3S,8S,9Z)-heptadeca-9,16-dien-4,6-diyne-3,8-diol	CHEMBL459425	5469787	260.18	-3.782	3.739	3.801	2.0	2.0	40.46	8.0	0.0	InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3,10,14,16-19H,1,4-9H2,2H3/b14-10-/t16-,17-/m0/s1	XVWSXBIPJCKJCU-RCQSYPNMSA-N	CC[C@@H](C#CC#C[C@H](/C=C\CCCCCC=C)O)O
NPC153552	CIGIQYRFUVBHMZ-QLCJHUIXSA-N	n.a.	n.a.	6326040	546.43	-5.667	5.969	7.081	5.0	3.0	79.15	8.0	5.0	InChI=1S/C34H58O5/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(39-32-31(37)30(36)29(35)19-38-32)14-16-33(23,5)28(25)15-17-34(26,27)6/h10,20-22,24-32,35-37H,7-9,11-19H2,1-6H3/t21-,22?,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-/m1/s1	CIGIQYRFUVBHMZ-QLCJHUIXSA-N	CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C(C)C
NPC153556	Allantoin	(2,5-dioxoimidazolidin-4-yl)urea	CHEMBL593429	204	158.04	-3.03	-0.643	-1.586	7.0	6.0	124.0	2.0	1.0	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)	POJWUDADGALRAB-UHFFFAOYSA-N	OC(=N)NC1N=C(N=C1O)O
NPC153570	(+)-Miliusane Xvii	[(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate	CHEMBL201637	11581316	362.17	-3.568	1.415	1.507	6.0	1.0	89.9	6.0	2.0	InChI=1S/C20H26O6/c1-13(6-5-9-19(3,4)24)10-17-20(12-18(23)26-17)11-15(25-14(2)21)7-8-16(20)22/h5,7-10,15,17,24H,6,11-12H2,1-4H3/b9-5+,13-10+/t15-,17-,20+/m1/s1	MHMOARXJSCYNTK-NATDQCLFSA-N	C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/C/C=C/C(O)(C)C
NPC153572	KOWMJRJXZMEZLD-UHFFFAOYSA-N	n.a.	n.a.	100067	418.16	-4.725	2.579	1.993	8.0	2.0	95.84	6.0	4.0	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	KOWMJRJXZMEZLD-UHFFFAOYSA-N	COc1cc(cc(c1O)OC)C1C2COC(c3cc(c(c(c3)OC)O)OC)C2CO1
NPC153578	Bulbineloneside A	1-[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione	CHEMBL208983	10393727	596.15	-5.679	1.479	2.925	13.0	7.0	220.51	6.0	5.0	InChI=1S/C30H28O13/c1-10-7-14(34)21-23(24(35)12-5-4-6-13(33)20(12)27(21)38)18(10)22-16(8-15(41-3)19(11(2)32)26(22)37)42-30-29(40)28(39)25(36)17(9-31)43-30/h4-8,17,25,28-31,33-34,36-37,39-40H,9H2,1-3H3/t17-,25-,28+,29-,30-/m1/s1	JLUFNXPBLWPPMS-YXJQTQHRSA-N	OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2c2c(C)cc(c3c2C(=O)c2cccc(c2C3=O)O)O)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC153580	2,3,4-Tribromo-6-(2,4-Dibromophenoxy)Phenol	2,3,4-tribromo-6-(2,4-dibromophenoxy)phenol	CHEMBL462942	11978695	575.62	-7.759	2.823	6.258	2.0	1.0	29.46	2.0	2.0	InChI=1S/C12H5Br5O2/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)11(17)12(9)18/h1-4,18H	FSIJSYKTNOYMTQ-UHFFFAOYSA-N	Brc1ccc(c(c1)Br)Oc1cc(Br)c(c(c1O)Br)Br
NPC153585	TZUGIFAYWNNSAO-AZQGJTAVSA-N	n.a.	n.a.	3037151	366.19	-3.838	3.451	3.933	5.0	1.0	54.56	5.0	4.0	InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1	TZUGIFAYWNNSAO-AZQGJTAVSA-N	C=C[C@H]1CN2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC153588	QFHYGGXMLQYROM-JMFMUXNGSA-N	n.a.	n.a.	n.a.	420.32	-4.1	4.486	8.778	4.0	3.0	69.92	18.0	1.0	InChI=1S/C50H80O20/c1-8-22(3)35(53)44(61)66-32-20-64-47(43(38(32)56)69-46-42(60)39(57)36(54)24(5)65-46)68-33-16-26(52)15-25-9-10-27-28(49(25,33)7)12-13-48(6)29(27)17-30-34(48)23(4)50(62,70-30)14-11-21(2)19-63-45-41(59)40(58)37(55)31(18-51)67-45/h9,22-24,26-43,45-47,51-60,62H,2,8,10-20H2,1,3-7H3/t22-,23-,24-,26+,27+,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38-,39+,40-,41+,42+,43+,45+,46-,47-,48-,49-,50+/m0/s1	QFHYGGXMLQYROM-JMFMUXNGSA-N	CC[C@H](C)[C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@@H]1C[C@@H](CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]3[C@@H]4[C@H](C)[C@](CCC(=C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)(O)O3)[C@@]12C)O)O
NPC153589	VIOBLZMEZRNYRR-XDFZRXKSSA-N	n.a.	n.a.	267436	458.23	-3.336	1.166	1.522	7.0	2.0	114.04	4.0	5.0	InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1	VIOBLZMEZRNYRR-XDFZRXKSSA-N	CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)c1ccc(=O)oc1
NPC153590	Peruvin	(3aR,5S,5aR,8aS,9aR)-5a-hydroxy-5,8a-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione	CHEMBL1276311	52944698	264.14	-2.288	0.913	0.907	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14+,15+/m0/s1	JPWMRQZYTCWJHW-SAPLOEGBSA-N	C[C@H]1C[C@@H]2[C@H](C[C@]3(C)C(=O)CC[C@@]13O)C(=C)C(=O)O2
NPC153594	MDIUMSLCYIJBQC-MVFSOIOZSA-N	n.a.	n.a.	9858729	330.24	-3.589	2.118	3.002	5.0	4.0	97.99	15.0	0.0	InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1	MDIUMSLCYIJBQC-MVFSOIOZSA-N	CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O
NPC153595	UDGQJBVBTOPBIQ-UHFFFAOYSA-N	n.a.	n.a.	616835	325.03	-3.192	1.966	0.271	3.0	2.0	43.7	2.0	3.0	InChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16)	UDGQJBVBTOPBIQ-UHFFFAOYSA-N	CC1(C)CCC(=O)C2=C1C(=O)C(C2)CC(=O)O
NPC153602	DVBSKQAFCDJNSL-QLFBSQMISA-N	n.a.	n.a.	90351	204.19	-4.813	4.144	5.505	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1	DVBSKQAFCDJNSL-QLFBSQMISA-N	C=C(C)[C@@H]1CC[C@@H](C)[C@@]21CC=C(C)CC2
NPC153604	Inflexarabdonin I	n.a.	CHEMBL224372	44421635	332.2	-2.817	1.99	1.592	4.0	2.0	74.6	0.0	4.0	InChI=1S/C20H28O4/c1-10-11-7-12(21)16-19(4)6-5-14(23)18(2,3)15(19)13(22)9-20(16,8-11)17(10)24/h11-13,15-16,21-22H,1,5-9H2,2-4H3/t11-,12+,13+,15-,16+,19-,20+/m1/s1	ONIKMXSBGJJNBQ-ATEWWHSOSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4[C@H](C[C@]3(C2)C1=O)O)O
NPC153617	Euphoscopin C	[(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate	CHEMBL506068	15628016	644.3	-4.945	3.401	5.03	9.0	0.0	122.27	10.0	4.0	InChI=1S/C38H44O9/c1-23-18-19-37(6,7)32(41)21-31(45-35(42)28-14-10-8-11-15-28)24(2)20-30-33(46-36(43)29-16-12-9-13-17-29)25(3)22-38(30,47-27(5)40)34(23)44-26(4)39/h8-20,23,25,30-31,33-34H,21-22H2,1-7H3/b19-18+,24-20+/t23-,25-,30+,31-,33+,34-,38-/m1/s1	ZMQZEEAERZPRGX-CFAJCEJWSA-N	CC(=O)O[C@@H]1[C@H](C)/C=C/C(C)(C)C(=O)C[C@H](/C(=C/[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)c1ccccc1
NPC15362	NQABJFRJEKCYEC-GFPDKIFBSA-N	n.a.	n.a.	10066480	350.21	-3.405	0.229	0.309	5.0	4.0	97.99	1.0	4.0	InChI=1S/C20H30O5/c1-10-11-4-5-12-19(3)13(18(2,9-21)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1	NQABJFRJEKCYEC-GFPDKIFBSA-N	C=C1[C@@H]2CC[C@H]3[C@@]4(C)[C@H](C[C@H]([C@@]3(C1=O)[C@@H]2O)O)[C@](C)(CC[C@@H]4O)CO
NPC153620	[(1R,2S)-1-(1,3-Benzodioxol-5-Yl)-2-Methyl-3-Oxobutyl] 3,4-Dimethoxybenzoate	[(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate	CHEMBL3290504	23251225	386.14	-4.935	3.087	3.198	7.0	0.0	80.29	8.0	3.0	InChI=1S/C21H22O7/c1-12(13(2)22)20(14-5-8-17-19(9-14)27-11-26-17)28-21(23)15-6-7-16(24-3)18(10-15)25-4/h5-10,12,20H,11H2,1-4H3/t12-,20-/m1/s1	QOWUMGSABYJQDH-MPBGBICISA-N	COc1cc(ccc1OC)C(=O)O[C@H]([C@@H](C(=O)C)C)c1ccc2c(c1)OCO2
NPC153631	3,4,10,11-Tetramethoxy-6-Methyl-5,7,8,14-Tetrahydrobenzo[E][2]Benzazecin-13-One	3,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one	CHEMBL1971249	288122	385.19	-3.565	2.881	2.634	6.0	0.0	57.23	4.0	3.0	InChI=1S/C22H27NO5/c1-23-9-8-15-11-20(26-3)21(27-4)12-16(15)18(24)10-14-6-7-19(25-2)22(28-5)17(14)13-23/h6-7,11-12H,8-10,13H2,1-5H3	HUIJAZQRYSCNED-UHFFFAOYSA-N	COc1cc2CCN(C)Cc3c(CC(=O)c2cc1OC)ccc(c3OC)OC
NPC153638	OPBSIBQMSFWCON-XQHKEYJVSA-N	n.a.	n.a.	101437332	250.08	-3.43	-0.198	0.464	5.0	3.0	90.29	1.0	3.0	InChI=1S/C13H14O5/c1-6(14)13-11(17)9-7(4-3-5-8(9)15)10(16)12(13,2)18-13/h3-5,10-11,15-17H,1-2H3/t10-,11+,12-,13+/m1/s1	OPBSIBQMSFWCON-XQHKEYJVSA-N	CC(=O)[C@]12[C@H](c3c(cccc3O)[C@H]([C@@]1(C)O2)O)O
NPC153643	ZFLXCZJBYSPSKU-HFUPMICZSA-N	n.a.	n.a.	5281138	435.03	-0.472	-1.76	-1.354	11.0	5.0	189.17	9.0	1.0	InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1	ZFLXCZJBYSPSKU-HFUPMICZSA-N	CS(=O)/C=C/CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC153644	Terrestriamide	(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide	CHEMBL3792932	5321824	327.11	-3.237	2.066	2.115	6.0	2.0	96.19	7.0	2.0	InChI=1S/C18H17NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,20-21H,11H2,1H3,(H,19,23)/b9-3+	QIPDEXHJCVHMKQ-YCRREMRBSA-N	COc1cc(/C=C/C(=NCC(=O)c2ccc(cc2)O)O)ccc1O
NPC153658	JXTROYJRNXSSKW-XUVISEOFSA-N	n.a.	n.a.	101967133	478.15	-3.924	0.293	0.401	11.0	2.0	162.73	4.0	5.0	InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16-,17-,18+,21+,22-,23+/m1/s1	JXTROYJRNXSSKW-XUVISEOFSA-N	CC1=C2C[C@@H]3[C@]45CO[C@@]([C@@H]5[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]4[C@@]2(C)C=C(C1=O)O)O)O)C(=O)OC
NPC153659	XSQYWMLMQVUWSF-QPYBEPQASA-N	n.a.	n.a.	101683085	458.38	-5.054	4.92	5.207	3.0	1.0	46.53	2.0	5.0	InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24?,27+,28-,29-,30-/m1/s1	XSQYWMLMQVUWSF-QPYBEPQASA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H](CC[C@@]34C)[C@@]3(C)CCC(C(C)(C)O)O3)[C@@]2(C)CCC1=O
NPC153660	(6S,7E,9E,11E)-3-Oxo-13-Apo-Alpha-Caroten-13-One	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one	CHEMBL458039	11312272	288.17	-2.794	2.06	2.564	3.0	1.0	54.37	4.0	1.0	InChI=1S/C18H24O3/c1-13(7-6-8-15(3)19)9-10-18(21)14(2)11-16(20)12-17(18,4)5/h6-11,21H,12H2,1-5H3/b8-6+,10-9+,13-7+/t18-/m1/s1	MIYVERRWVRMENF-YPNYGIKRSA-N	C/C(=C\C=C\C(=O)C)/C=C/[C@]1(C(=CC(=O)CC1(C)C)C)O
NPC153668	POKIILKOWQTYGN-ZSAUSMIDSA-N	n.a.	n.a.	636553	614.38	-3.026	4.123	9.604	8.0	8.0	161.84	19.0	2.0	InChI=1S/C15H25BrO/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h5,9,11-14,17H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1	POKIILKOWQTYGN-ZSAUSMIDSA-N	CC(C)[C@H]1CC[C@@]2(C)[C@@H](CC=C(C)[C@@H]2[C@H]1O)Br
NPC153671	ADAGLACISJLISN-DUXPYHPUSA-N	n.a.	n.a.	11207520	1210.63	-2.555	1.807	1.578	26.0	16.0	415.98	17.0	9.0	InChI=1S/C11H10O7/c12-7-3-1-6(5-8(7)13)2-4-9(14)18-11(17)10(15)16/h1-5,11-13,17H,(H,15,16)/b4-2+	ADAGLACISJLISN-DUXPYHPUSA-N	c1cc(c(cc1/C=C/C(=O)OC(C(=O)O)O)O)O
NPC153674	XJYAAMGGNSBAHN-YADYHMQPSA-N	n.a.	n.a.	101670824	841.53	-3.84	4.298	6.661	12.0	3.0	153.45	25.0	7.0	InChI=1S/C48H75NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-23-26-35(51)60-48-36-32(28-46(54,43(58-6)41(48)52)42(36)59-44(53)31-24-21-20-22-25-31)47-34(56-4)27-33(50)45(30-55-3)29-49(8-2)40(47)37(48)38(57-5)39(45)47/h20-22,24-25,32-34,36-43,50,52,54H,7-19,23,26-30H2,1-6H3/t32-,33-,34+,36-,37+,38+,39-,40-,41+,42-,43+,45+,46-,47+,48-/m1/s1	XJYAAMGGNSBAHN-YADYHMQPSA-N	CCCCCCCCCCCCCCCC(=O)O[C@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)[C@]23[C@H](C[C@H]([C@]4(CN(CC)[C@@H]3[C@@H]1[C@@H]([C@@H]24)OC)COC)O)OC
NPC15368	LMHMWINKBZRNRU-CRZKUNNMSA-N	n.a.	n.a.	11813040	496.25	-3.657	1.201	2.761	7.0	3.0	121.13	4.0	4.0	InChI=1S/C29H36O7/c1-16-19(30)15-29(35)25(33)23-17(2)20(36-21(31)12-11-18-9-7-6-8-10-18)13-14-28(23,5)26(34)24(32)22(16)27(29,3)4/h6-12,20,23-26,32-35H,2,13-15H2,1,3-5H3/b12-11+/t20-,23?,24+,25-,26-,28+,29+/m0/s1	LMHMWINKBZRNRU-CRZKUNNMSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H](C(=C)C3[C@@H]([C@](CC1=O)(C2(C)C)O)O)OC(=O)/C=C/c1ccccc1)O)O
NPC15369	IXSHJXHXZYUCPK-UHFFFAOYSA-N	n.a.	n.a.	12310433	345.19	-2.545	2.668	2.8	5.0	1.0	51.16	3.0	4.0	InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1	IXSHJXHXZYUCPK-UHFFFAOYSA-N	C[N+](C)(C)CCOC(=O)c1ccc(c(c1)OC)OC
NPC153690	N-(4-Hydroxyphenethyl)Benzamide	N-[2-(4-hydroxyphenyl)ethyl]benzamide	CHEMBL152297	577614	241.11	-2.946	2.582	2.338	3.0	2.0	49.33	5.0	2.0	InChI=1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-11-16-15(18)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18)	MUCNBPCTSRYLCB-UHFFFAOYSA-N	Oc1ccc(cc1)CCN=C(c1ccccc1)O
NPC153694	18,19-Dehydrocorynoxinic Acid B	(E)-2-[(3R,6'S,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid	CHEMBL481352	24970641	368.17	-2.974	1.686	2.155	6.0	2.0	78.87	4.0	4.0	InChI=1S/C21H24N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h3-7,12-14,18H,1,8-11H2,2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14+,18+,21-/m1/s1	ZGSZUQKKUBVUPV-HCFCNZAZSA-N	C=C[C@@H]1CN2CC[C@@]3(c4ccccc4N=C3O)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)O
NPC153696	OVSQVDMCBVZWGM-LQSBFMDOSA-N	n.a.	n.a.	10813969	464.1	-3.824	0.071	0.612	12.0	8.0	210.51	4.0	4.0	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m0/s1	OVSQVDMCBVZWGM-LQSBFMDOSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC153698	SLRCCWJSBJZJBV-AKRBKJBTSA-N	n.a.	n.a.	46937024	234.21	-1.966	2.293	2.903	2.0	0.0	6.48	0.0	4.0	InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13?,14-,15-/m0/s1	SLRCCWJSBJZJBV-AKRBKJBTSA-N	C1CCN2CC3C[C@@H](CN4CCCC[C@@H]34)[C@@H]2C1
NPC153700	20-Hydroxytubocapsanolide A	n.a.	CHEMBL447848	16680370	484.25	-4.713	3.195	3.435	7.0	1.0	105.73	2.0	7.0	InChI=1S/C28H36O7/c1-13-10-20(33-23(31)14(13)2)26(5,32)28-22(35-28)12-17-15-11-21-27(34-21)19(30)7-6-18(29)25(27,4)16(15)8-9-24(17,28)3/h6-7,15-17,19-22,30,32H,8-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,22-,24+,25+,26+,27-,28-/m1/s1	ONOYEGAYNUISOH-QTRSZHGFSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1C[C@@H]1[C@]3([C@]2(C)C(=O)C=C[C@@H]3O)O1)(O)C
NPC153701	KDARIUDGXONUBS-NLJORAOSSA-N	n.a.	n.a.	n.a.	378.17	-3.516	1.267	1.655	7.0	1.0	91.29	3.0	4.0	InChI=1S/C20H26O7/c1-6-10(2)16(21)24-12-9-19(5,23)20-8-7-18(4,26-27-20)15(20)14-13(12)11(3)17(22)25-14/h6-8,11-15,23H,9H2,1-5H3/b10-6+/t11-,12-,13+,14-,15-,18+,19-,20-/m0/s1	KDARIUDGXONUBS-NLJORAOSSA-N	C/C=C(\C)/C(=O)O[C@H]1C[C@@](C)([C@]23C=C[C@](C)([C@@H]2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)OO3)O
NPC153713	IOLQWGVDEFWYNP-UHFFFAOYSA-N	n.a.	n.a.	11745	193.99	-1.772	2.42	2.44	2.0	0.0	26.3	3.0	0.0	InChI=1S/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3	IOLQWGVDEFWYNP-UHFFFAOYSA-N	CCOC(=O)C(C)(C)Br
NPC153716	KUPLEGDPSCCPJI-UHFFFAOYSA-N	n.a.	n.a.	20149	562.64	-8.718	5.744	17.879	0.0	0.0	0.0	37.0	0.0	InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3	KUPLEGDPSCCPJI-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
NPC153719	KNCLQQIOJPEOIX-NHIWDXHTSA-N	n.a.	CHEMBL257595	24800717	338.25	-3.154	1.915	2.007	4.0	4.0	80.92	1.0	4.0	InChI=1S/C20H34O4/c1-17(2)7-13(22)8-18(3)15-5-4-12-6-19(15,9-14(23)16(17)18)10-20(12,24)11-21/h12-16,21-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,18+,19-,20+/m1/s1	KNCLQQIOJPEOIX-NHIWDXHTSA-N	OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H](C2)O)C(C)(C)C[C@H](C1)O)C
NPC15373	BDJSWDYSJPVUJA-STEBZHSFSA-N	n.a.	n.a.	643710	508.16	-1.794	0.176	0.56	12.0	7.0	195.6	8.0	4.0	InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1-/t38-,39+,41+,42+/m0/s1	BDJSWDYSJPVUJA-STEBZHSFSA-N	C(=C\c1cc(cc(c1)O)O)\c1ccc2c(c1)[C@H](c1cc(cc3c1[C@H](c1cc(cc(c1)O)O)[C@@H](c1ccc(cc1)O)O3)O)[C@@H](c1ccc(cc1)O)O2
NPC153730	DHHQJIJHAFUHHD-VQQWXNDHSA-N	n.a.	n.a.	21630892	536.28	-2.322	0.045	0.034	12.0	8.0	198.76	9.0	3.0	InChI=1S/C25H44O12/c1-11-7-13(35-24-22(33)20(31)18(29)16(10-27)37-24)8-25(3,4)14(11)6-5-12(2)34-23-21(32)19(30)17(28)15(9-26)36-23/h12-13,15-24,26-33H,5-10H2,1-4H3/t12-,13-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1	DHHQJIJHAFUHHD-VQQWXNDHSA-N	CC1=C(CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(C)(C)C[C@@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC153731	AOVAKEPXEOVCEW-UHFFFAOYSA-N	n.a.	n.a.	527108	152.12	-2.448	2.572	2.508	1.0	0.0	17.07	2.0	1.0	InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3	AOVAKEPXEOVCEW-UHFFFAOYSA-N	C=C(C)C1CCC(CC1)C=O
NPC153736	VPNBQMUAQMFCCW-QGZVFWFLSA-N	n.a.	n.a.	n.a.	412.15	-3.228	2.294	5.127	7.0	4.0	120.36	2.0	4.0	InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3/t17-/m1/s1	VPNBQMUAQMFCCW-QGZVFWFLSA-N	CC(=CCc1c(cc2c(c1O)c(=O)c1c3C[C@H](C(C)(C)Oc3cc(c1o2)O)O)O)C
NPC153739	(+)-Neoolivil	4-[(2R,3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol	CHEMBL464631	9976812	376.15	-2.995	1.792	1.494	7.0	4.0	108.61	6.0	3.0	InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1	NYDZRKZVFLLTLO-NSMLZSOPSA-N	OC[C@H]1[C@@H](O[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O
NPC153745	NUBHVIPBAZTUQY-AUWJEWJLSA-N	n.a.	n.a.	5377379	254.06	-3.245	2.763	2.764	4.0	2.0	66.76	1.0	3.0	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-13-8-11(17)5-6-12(13)15(18)19-14/h1-8,16-17H/b14-7-	NUBHVIPBAZTUQY-AUWJEWJLSA-N	c1cc(ccc1/C=C\1/c2cc(ccc2C(=O)O1)O)O
NPC153755	[(2R,3S,4S,5R,6S)-6-[5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-4-Oxochromen-3-Yl]Oxy-3,4,5-Trihydroxyoxan-2-Yl]Methyl Acetate	[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate	CHEMBL390639	44429735	520.12	-4.463	0.997	1.214	13.0	6.0	205.58	7.0	4.0	InChI=1S/C24H24O13/c1-9(25)34-8-16-18(29)20(31)21(32)24(36-16)37-23-19(30)17-13(28)6-11(26)7-15(17)35-22(23)10-3-4-12(27)14(5-10)33-2/h3-7,16,18,20-21,24,26-29,31-32H,8H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1	DSLVJFBJCIYHLK-ZTHZTRLZSA-N	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O
NPC153758	3,7,4'-Tri-O-Acetyl Kaempferol	[4-(3,7-diacetyloxy-5-hydroxy-4-oxochromen-2-yl)phenyl] acetate	CHEMBL516683	44584293	412.08	-4.458	2.239	2.818	9.0	1.0	129.34	7.0	3.0	InChI=1S/C21H16O9/c1-10(22)27-14-6-4-13(5-7-14)20-21(29-12(3)24)19(26)18-16(25)8-15(28-11(2)23)9-17(18)30-20/h4-9,25H,1-3H3	DJKUFDVJACBQPB-UHFFFAOYSA-N	CC(=O)Oc1ccc(cc1)c1oc2cc(OC(=O)C)cc(c2c(=O)c1OC(=O)C)O
NPC153774	OVNISBFHKJPJTA-KZADIOTQSA-N	n.a.	n.a.	101258442	800.42	-3.605	1.404	1.802	16.0	8.0	243.52	9.0	7.0	InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20-,21+,22-,23-,24+,25+,26-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39-,40-/m0/s1	OVNISBFHKJPJTA-KZADIOTQSA-N	CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)OC
NPC153775	3-Epipseurata B	n.a.	CHEMBL564375	44179017	350.21	-2.669	0.862	0.941	5.0	4.0	97.99	0.0	4.0	InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)6-5-13(22)18(2,3)11(19)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1	BRNLPJIEDLXFLS-WEMBNSTNSA-N	O[C@H]1C[C@H]2[C@]3(C)CC[C@@H](C([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C)O
NPC153776	Garcinielliptone L	n.a.	CHEMBL484649	11752069	484.32	-4.961	5.304	6.67	5.0	1.0	80.67	7.0	3.0	InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22+,29+,30+/m0/s1	VSDIWXQPEDKOLG-JXJYVRBQSA-N	CC(=CC[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@@H](C2(C)C)CC=C(C)C)C(=O)C(C)C)O[C@H](C3)C(O)(C)C)C
NPC15378	OLWYKBQPSUAJJN-UXIKAADFSA-N	n.a.	n.a.	n.a.	900.47	-2.904	1.742	1.481	18.0	10.0	276.14	8.0	9.0	InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-26(63-45)14-25-23-7-6-21-12-22(48)13-29(44(21,5)24(23)9-10-43(25,30)4)60-42-39(35(53)33(51)28(16-47)59-42)62-41-37(55)38(31(49)20(3)57-41)61-40-36(54)34(52)32(50)27(15-46)58-40/h6,18-20,22-42,46-55H,7-17H2,1-5H3/t18-,19+,20+,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-/m1/s1	OLWYKBQPSUAJJN-UXIKAADFSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1
NPC153781	JWLBCLQJRRIXIW-KHQZTXFYSA-N	n.a.	n.a.	15215496	440.37	-6.734	5.202	6.87	2.0	1.0	37.3	4.0	4.0	InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h19,21-22,24H,1,9-18H2,2-8H3,(H,31,32)/t21-,22+,24+,27+,28-,29+,30+/m0/s1	JWLBCLQJRRIXIW-KHQZTXFYSA-N	C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3C4=CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCC(=O)O
NPC153783	Orsellinic Acid, Ethyl Ester	ethyl 2,4-dihydroxy-6-methylbenzoate	CHEMBL1601166	75653	196.07	-2.083	2.403	2.588	4.0	2.0	66.76	3.0	1.0	InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3	UQSRXQMIXSZGLA-UHFFFAOYSA-N	CCOC(=O)c1c(C)cc(cc1O)O
NPC153795	(1S,3S,5S)-1,7-Bis(4-Hydroxyphenyl)-1,5-Epoxy-3-Hydroxyheptane	(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol	CHEMBL2398583	71546305	314.15	-3.175	3.011	2.867	4.0	3.0	69.92	4.0	3.0	InChI=1S/C19H22O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-2,4-9,17-22H,3,10-12H2/t17-,18-,19-/m0/s1	MRIKNBIACKXKEJ-FHWLQOOXSA-N	Oc1ccc(cc1)CC[C@H]1C[C@H](O)C[C@H](O1)c1ccc(cc1)O
NPC1538	Lancifodilactone I	n.a.	CHEMBL506006	11706586	544.23	-4.177	1.656	2.407	10.0	3.0	152.73	1.0	7.0	InChI=1S/C29H36O10/c1-12-8-15(36-24(12)34)19-13(2)22(32)26(5)6-7-27-11-28-16(25(3,4)37-17(28)10-18(31)38-28)9-14(30)20(27)23(33)29(35,39-27)21(19)26/h8,13-17,19-21,30,35H,6-7,9-11H2,1-5H3/t13-,14-,15-,16-,17+,19+,20-,21-,26-,27-,28+,29-/m0/s1	ZGKJDYYLPOZZOD-UUWJGRONSA-N	CC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@@]67[C@@H](C[C@@H]([C@H]4C(=O)[C@@]([C@@H]23)(O)O5)O)C(C)(C)O[C@@H]6CC(=O)O7)OC1=O
NPC153809	BEPFHQSEYZAOPU-BVUJGAAESA-N	n.a.	n.a.	101688822	720.13	-4.747	0.854	1.635	17.0	10.0	290.43	4.0	7.0	InChI=1S/C35H28O17/c36-12-22(41)31-32-24(11-25(50-31)33(44)45)51-35(48)17-7-15-9-19(38)20(39)10-16(15)27(28(17)34(46)47)14-2-5-23(21(40)8-14)49-30-13(3-6-26(42)52-32)1-4-18(37)29(30)43/h1-11,22,24,27-28,31-32,36-41,43H,12H2,(H,44,45)(H,46,47)/b6-3-/t22?,24-,27-,28-,31-,32+/m1/s1	BEPFHQSEYZAOPU-BVUJGAAESA-N	c1cc(c(c2c1/C=C\C(=O)O[C@H]1[C@@H](C=C(C(=O)O)O[C@@H]1C(CO)O)OC(=O)C1=Cc3cc(c(cc3[C@@H](c3ccc(c(c3)O)O2)[C@@H]1C(=O)O)O)O)O)O
NPC153813	VZJADJWLDQOGAM-GHYVTOPFSA-N	n.a.	n.a.	101122885	276.1	-2.764	0.937	0.649	5.0	3.0	90.9	1.0	3.0	InChI=1S/C15H16O5/c1-6-3-10-12(7(2)15(19)20-10)14(18)13-8(5-16)4-9(17)11(6)13/h4,10,12-14,16,18H,2-3,5H2,1H3/t10-,12+,13-,14-/m0/s1	VZJADJWLDQOGAM-GHYVTOPFSA-N	CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]([C@@H]2C(=C)C(=O)O[C@H]2C1)O
NPC153814	CCOUVFHNEXWUAW-UHFFFAOYSA-N	n.a.	n.a.	91692905	550.36	-7.492	5.402	11.73	2.0	0.0	26.3	27.0	0.0	InChI=1S/C28H49F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-25(36)26(29,30)27(31,32)28(33,34)35/h2-24H2,1H3	CCOUVFHNEXWUAW-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
NPC153818	(+)-Cis-Methylkellactone	(9R,10R)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one	CHEMBL463444	44567006	276.1	-3.148	1.535	1.8	5.0	1.0	68.9	1.0	3.0	InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14-/m1/s1	MDDPVXHWOABQJQ-ZIAGYGMSSA-N	CO[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C
NPC153822	OMSUIQOIVADKIM-YFKPBYRVSA-N	n.a.	n.a.	6950306	132.08	0.452	0.541	0.489	3.0	1.0	46.53	4.0	0.0	InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1	OMSUIQOIVADKIM-YFKPBYRVSA-N	CCOC(=O)C[C@H](C)O
NPC153825	JSVLNARHSWZARV-UANOZRBSSA-N	n.a.	n.a.	n.a.	416.22	-4.9	3.01	3.723	6.0	0.0	73.73	5.0	4.0	InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3/b12-11+,13-10+/t16-,18-,21+,22+,23-,24+/m1/s1	JSVLNARHSWZARV-UANOZRBSSA-N	C/C(=C\[C@@]1(C)[C@H]2[C@@](C)([C@@H](C)O1)O2)/C=C(\C)/[C@@H]1[C@@](C)(c2c(C)c(c(C)c(=O)o2)OC)O1
NPC153830	NKSITEVSJGHWCO-UHFFFAOYSA-N	n.a.	n.a.	156992	300.06	-3.694	2.475	3.428	6.0	3.0	100.13	2.0	3.0	InChI=1S/C16H12O6/c1-21-13-7-11(19)14-10(18)6-12(22-16(14)15(13)20)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3	NKSITEVSJGHWCO-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3ccccc3O)oc2c1O)O
NPC153843	ATNNLHXCRAAGJS-QZQOTICOSA-N	n.a.	n.a.	6433893	338.32	-6.266	3.794	8.869	2.0	1.0	37.3	19.0	0.0	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/b21-20+	ATNNLHXCRAAGJS-QZQOTICOSA-N	CCCCCCCCCCCCCCCCCCC/C=C/C(=O)O
NPC153854	HYXULMWPHCMLGR-TWRRNRRFSA-N	n.a.	n.a.	n.a.	336.23	-2.433	2.308	2.229	4.0	3.0	69.92	1.0	4.0	InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h13-14,16-17H,2,5-12H2,1,3-4H3,(H,22,23)/t14-,16-,17+,19+,20+/m0/s1	HYXULMWPHCMLGR-TWRRNRRFSA-N	C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)CC=O
NPC153855	HGJXAVROWQLCTP-RBKYNVETSA-N	n.a.	n.a.	n.a.	954.1	-3.868	0.404	1.043	27.0	14.0	454.16	5.0	8.0	InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33+,34-,41-/m0/s1	HGJXAVROWQLCTP-RBKYNVETSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]2[C@H]3[C@@H]([C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)[C@@H](CC(=O)O)[C@H]1c3c(cc(c(c3OC(=O)[C@H]1O)O)O)C(=O)O2
NPC153857	DPKKEAURYKNYJG-IQNGKLCSSA-N	n.a.	n.a.	n.a.	290.26	-5.425	5.026	5.603	1.0	1.0	20.23	1.0	2.0	InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,13,16-18,21H,6,8-10,12,14H2,1-5H3/b13-11+,15-7+/t16-,17+,18-,20-/m1/s1	DPKKEAURYKNYJG-IQNGKLCSSA-N	C/C/1=C\CC[C@@H](C)/C=C/[C@]2(C)CC[C@@H]([C@H]2CC1)C(C)(C)O
NPC153858	CUCJMAKCOOSZNH-UHFFFAOYSA-N	n.a.	n.a.	14039822	157.02	-1.999	1.837	1.304	3.0	2.0	45.4	0.0	2.0	InChI=1S/C6H7NO2S/c8-6-5-4(1-9-6)2-10-3-7-5/h7H,1-3H2	CUCJMAKCOOSZNH-UHFFFAOYSA-N	C1C2=C(C(=O)O1)NCSC2
NPC153860	QQVBXEPCEBPLSG-XRTDFEGJSA-N	n.a.	n.a.	101794218	364.19	-1.705	0.578	0.804	6.0	2.0	93.06	4.0	2.0	InChI=1S/C20H28O6/c1-5-11(2)19(23)25-17-9-14(10-21)6-7-15(22)12(3)8-16-18(17)13(4)20(24)26-16/h5-6,8,13,15-18,21-22H,7,9-10H2,1-4H3/b11-5+,12-8-,14-6-/t13-,15-,16-,17-,18+/m1/s1	QQVBXEPCEBPLSG-XRTDFEGJSA-N	C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/C[C@H](/C(=C\[C@@H]2[C@@H]1[C@@H](C)C(=O)O2)/C)O)/CO
NPC153861	UKAIYBGRLWQHDQ-ACHYJBJUSA-N	n.a.	n.a.	5318270	440.37	-5.836	4.858	5.864	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20?,22?,23-,24?,27+,28-,29?,30+/m0/s1	UKAIYBGRLWQHDQ-ACHYJBJUSA-N	CC1(C)CC[C@]2(C)CCC3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)C2C1
NPC15387	KUIGECHVOHJTNQ-UHFFFAOYSA-N	n.a.	n.a.	522552	168.19	-5.929	4.71	5.912	0.0	0.0	0.0	8.0	0.0	InChI=1S/C12H24/c1-4-6-7-8-9-11-12(3)10-5-2/h4,12H,1,5-11H2,2-3H3	KUIGECHVOHJTNQ-UHFFFAOYSA-N	C=CCCCCCC(C)CCC
NPC153870	VZBBAEQUQWNPFZ-AXKLUJFISA-M	n.a.	n.a.	n.a.	156.19	-5.774	5.36	5.635	0.0	0.0	0.0	6.0	0.0	InChI=1S/C33H54O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-39H,6-15H2,1-4H3,(H,40,41,42)/p-1/t16-,17+,19-,20-,21+,22+,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1	VZBBAEQUQWNPFZ-AXKLUJFISA-M	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)OS(=O)(=O)[O-])O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC153875	RIAOEYGWVGDKOA-MEJOAILUSA-N	n.a.	n.a.	102221151	352.12	-1.163	0.235	1.146	8.0	4.0	133.52	6.0	2.0	InChI=1S/C17H20O8/c1-24-16(22)17(23)8-12(19)15(21)13(9-17)25-14(20)7-6-10-4-2-3-5-11(10)18/h2-7,12-13,15,18-19,21,23H,8-9H2,1H3/b7-6+/t12-,13-,15-,17+/m1/s1	RIAOEYGWVGDKOA-MEJOAILUSA-N	COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/c1ccccc1O)O)O)O
NPC153884	ZFZIVSBWQRRRPE-UHFFFAOYSA-N	n.a.	n.a.	42642927	426.18	-3.379	4.012	5.635	4.0	4.0	80.92	7.0	4.0	InChI=1S/C28H26O4/c29-22-11-6-20(7-12-22)16-25-24(15-10-19-4-2-1-3-5-19)26(28(32)18-27(25)31)17-21-8-13-23(30)14-9-21/h1-9,11-14,18,29-32H,10,15-17H2	ZFZIVSBWQRRRPE-UHFFFAOYSA-N	c1ccc(cc1)CCc1c(Cc2ccc(cc2)O)c(cc(c1Cc1ccc(cc1)O)O)O
NPC153885	7-Methyl-8-(4-Methylpent-3-Enyl)-3-Propan-2-Ylnaphthalene-1,2-Dione	7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalene-1,2-dione	CHEMBL328673	372741	296.18	-4.256	4.101	6.481	2.0	2.0	40.46	4.0	2.0	InChI=1S/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h7,9-11,13H,6,8H2,1-5H3	FWJDKZSXXFWHPR-UHFFFAOYSA-N	CC(=CCCc1c(C)ccc2C=C(C(C)C)C(=O)C(=O)c12)C
NPC153897	VOYZLKWKVLYJHD-IPYMOLBOSA-N	n.a.	n.a.	51693592	454.34	-4.828	4.958	6.84	3.0	1.0	54.37	5.0	4.0	InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/p-1/b20-10-/t19-,21-,22+,24-,28+,29-,30+/m0/s1	VOYZLKWKVLYJHD-IPYMOLBOSA-N	C[C@@H](CC/C=C(/C)\C(=O)[O-])[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C
NPC15390	2Alpha,7Beta,19Alpha,28-Tetrahydroxy-9(11)-Arborinen-3-One	(1R,3S,3aR,5aS,5bS,6S,7aR,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one	CHEMBL467417	21629620	488.35	-4.193	3.854	4.01	5.0	4.0	97.99	2.0	5.0	InChI=1S/C30H48O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-24,31-34H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1	ZAGSMKWHSPITNU-AZAFKCFLSA-N	CC(C)[C@@H]1C[C@H]([C@@H]2[C@@]3(C)CC=C4[C@@H]([C@H](C[C@H]5C(C)(C)C(=O)[C@@H](C[C@]45C)O)O)[C@]3(C)CC[C@@]12CO)O
NPC153904	AZGIFKCGYRMPKP-GOSISDBHSA-N	n.a.	n.a.	10848577	254.3	-7.249	5.602	8.972	0.0	0.0	0.0	14.0	0.0	InChI=1S/C18H38/c1-4-6-8-10-11-12-13-15-17-18(3)16-14-9-7-5-2/h18H,4-17H2,1-3H3/t18-/m1/s1	AZGIFKCGYRMPKP-GOSISDBHSA-N	CCCCCCCCCC[C@H](C)CCCCCC
NPC153912	AUXRCEJKWSOKKB-JUVSAHHLSA-N	n.a.	n.a.	n.a.	645.35	-4.137	2.299	2.295	11.0	2.0	125.38	12.0	7.0	InChI=1S/C48H72O15/c1-43(2)18-27-26-12-13-31-44(3)16-15-33(62-41-38(57)39(28(52)22-59-41)63-42-37(56)36(55)35(54)29(21-49)60-42)45(4,23-50)30(44)14-17-46(31,5)47(26,6)20-34(48(27,24-51)19-32(43)53)61-40(58)25-10-8-7-9-11-25/h7-12,27-39,41-42,49-57H,13-24H2,1-6H3/t27-,28+,29-,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,41+,42+,44+,45+,46-,47-,48-/m1/s1	AUXRCEJKWSOKKB-JUVSAHHLSA-N	CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H]([C@]2(C[C@H]1O)CO)OC(=O)c1ccccc1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC153923	Sclerotiamide	n.a.	CHEMBL511731	10647785	463.21	-4.105	2.646	3.13	8.0	3.0	107.97	0.0	8.0	InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18-,24-,25-,26+/m0/s1	CFJMAERFDLWMJL-LQKPOZSPSA-N	CC1(C)C=Cc2c(ccc3c2N=C([C@]23[C@@H]([C@]34[C@@H](C[C@@]5(CCCN5C3=O)C(=N4)O)C2(C)C)O)O)O1
NPC153932	JMAHEPBXXRMKKD-KGXXUMQRSA-N	n.a.	n.a.	10500540	389.18	-3.626	0.27	2.118	7.0	0.0	85.44	3.0	4.0	InChI=1S/C21H27NO6/c1-9(2)11-7-12(23)14-8-13(24)15(10(3)4)17-18(22(5)6)21(20(25)27-17)19(28-21)16(11)26-14/h11,14,16-19H,1,7-8H2,2-6H3/t11-,14-,16-,17+,18+,19+,21-/m1/s1	JMAHEPBXXRMKKD-KGXXUMQRSA-N	C=C(C)[C@H]1CC(=O)[C@H]2CC(=O)C(=C(C)C)[C@H]3[C@@H]([C@@]4([C@H]([C@@H]1O2)O4)C(=O)O3)N(C)C
NPC153941	YDBOBIOOOYMTMR-WZLKLWACSA-N	n.a.	n.a.	n.a.	902.37	-2.806	1.522	0.765	20.0	9.0	288.85	17.0	7.0	InChI=1S/C20H30O3/c1-13-11-20(12-14(13)5-6-16(20)21)10-7-15-18(2)8-4-9-19(15,3)23-17(18)22/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16+,18+,19-,20-/m0/s1	YDBOBIOOOYMTMR-WZLKLWACSA-N	C=C1C[C@@]2(CC[C@H]3[C@@]4(C)CCC[C@]3(C)OC4=O)C[C@@H]1CC[C@H]2O
NPC153943	LKEOSIWTLAAPOY-GSFDWQLFSA-N	n.a.	n.a.	n.a.	887.6	-5.207	7.097	7.993	11.0	1.0	118.08	14.0	8.0	InChI=1S/C53H81N3O8/c1-28(17-48(58)62-44-19-36-29(2)22-54(9)25-39(36)32(44)5)13-15-42-49(51(59)63-45-20-37-30(3)23-55(10)26-40(37)33(45)6)50(35-14-16-43(57)47(18-35)61-12)53(42,8)52(60)64-46-21-38-31(4)24-56(11)27-41(38)34(46)7/h14,16-18,29-34,36-42,44-46,49-50,57H,13,15,19-27H2,1-12H3/b28-17+/t29-,30-,31-,32+,33+,34+,36+,37+,38+,39+,40+,41+,42-,44+,45+,46+,49-,50+,53+/m0/s1	LKEOSIWTLAAPOY-GSFDWQLFSA-N	C/C(=C\C(=O)O[C@@H]1C[C@@H]2[C@@H](C)CN(C)C[C@@H]2[C@H]1C)/CC[C@H]1[C@@H]([C@@H](c2ccc(c(c2)OC)O)[C@]1(C)C(=O)O[C@@H]1C[C@@H]2[C@@H](C)CN(C)C[C@@H]2[C@H]1C)C(=O)O[C@@H]1C[C@@H]2[C@@H](C)CN(C)C[C@@H]2[C@H]1C
NPC153949	USZYSDMBJDPRIF-ZWSNUEOTSA-N	n.a.	n.a.	n.a.	407.18	-3.903	3.207	3.18	7.0	0.0	80.56	5.0	4.0	InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19+,20+,24-,27-,28+,29+,30+,31-,35+,39-,40-,42-/m1/s1	USZYSDMBJDPRIF-ZWSNUEOTSA-N	CC[C@]1(C[C@@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O[C@H]1C[C@H]([C@@H]([C@H](C)O1)O[C@@H]1C[C@H]([C@@H]([C@H](C)O1)O[C@H]1CCC(=O)[C@@H](C)O1)O)N(C)C)O
NPC153952	JUGPABHNGYJSNS-IJUDNENGSA-N	n.a.	n.a.	477603	920.29	-3.827	1.11	1.651	21.0	1.0	278.78	15.0	7.0	InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-11-9-14-46-17-27)30-34(64-40(54)28-13-16-57-18-28)45(44,43(35,8)56)66-42(30,7)19-59-41(55)29-12-10-15-47-31(21)29/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21-,22-,30+,32+,33-,34+,35-,36+,37-,42-,43?,44+,45-/m0/s1	JUGPABHNGYJSNS-IJUDNENGSA-N	C[C@H]1[C@H](C)C(=O)O[C@H]2[C@@H]([C@@H]([C@@]3(COC(=O)C)[C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@@]4(C)COC(=O)c2cccnc12)OC(=O)c1ccoc1)OC(=O)c1cccnc1)OC(=O)C)OC(=O)C)OC(=O)C
NPC153957	XNBKYMZRNPITHX-RNOXGXGDSA-N	n.a.	n.a.	10961055	572.37	-4.903	4.207	4.803	7.0	2.0	110.13	10.0	4.0	InChI=1S/C25H38O6/c1-15(2)14-17(27)29-13-12-22(5)10-11-25(31-22)23(6)16(26)8-9-21(3,4)19(23)18(28)20-24(25,7)30-20/h14,18-20,28H,8-13H2,1-7H3/t18-,19+,20-,22-,23+,24-,25+/m0/s1	XNBKYMZRNPITHX-RNOXGXGDSA-N	CC(=CC(=O)OCC[C@]1(C)CC[C@]2([C@]3(C)C(=O)CCC(C)(C)[C@H]3[C@@H]([C@H]3[C@]2(C)O3)O)O1)C
NPC153958	BJQWYEJQWHSSCJ-UHFFFAOYSA-N	n.a.	n.a.	11636	380.44	-7.905	5.143	12.788	0.0	0.0	0.0	24.0	0.0	InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3	BJQWYEJQWHSSCJ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCC
NPC153974	UDSMTNDZFCWEJL-UHFFFAOYSA-N	n.a.	n.a.	597585	182.08	-3.769	3.442	3.057	2.0	1.0	29.46	2.0	1.0	InChI=1S/C9H14O2Si/c1-12(2,3)11-9-6-4-8(10)5-7-9/h4-7,10H,1-3H3	UDSMTNDZFCWEJL-UHFFFAOYSA-N	C[Si](C)(C)Oc1ccc(cc1)O
NPC153979	Kuraidin	(E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one	CHEMBL243362	44428631	438.2	-3.942	3.749	5.75	6.0	4.0	107.22	9.0	2.0	InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1	PIAPWPAWQGDOMN-SXAWMYDMSA-N	CC(=CC[C@H](Cc1c(cc(c(C(=O)/C=C/c2ccc(cc2O)O)c1O)OC)O)C(=C)C)C
NPC153987	Cholesteryl Acetate	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate	CHEMBL3138728	2723897	428.37	-7.094	6.497	8.089	2.0	0.0	26.3	7.0	4.0	InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1	XUGISPSHIFXEHZ-VEVYEIKRSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C
NPC153990	N-(4-Hydroxy-3-Methoxyphenethyl)Deca-2,4-Dienamide	(2E,4E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]deca-2,4-dienamide	CHEMBL1669581	50994065	317.2	-3.366	3.473	3.224	4.0	2.0	58.56	11.0	1.0	InChI=1S/C19H27NO3/c1-3-4-5-6-7-8-9-10-19(22)20-14-13-16-11-12-17(21)18(15-16)23-2/h7-12,15,21H,3-6,13-14H2,1-2H3,(H,20,22)/b8-7+,10-9+	ZEOWENGRGGSHMT-XBLVEGMJSA-N	CCCCC/C=C/C=C/C(=NCCc1ccc(c(c1)OC)O)O
NPC153995	DDGCBCUITQFEFG-ZTHZTRLZSA-N	n.a.	n.a.	5487254	504.13	-4.398	1.572	1.783	12.0	5.0	185.35	7.0	4.0	InChI=1S/C24H24O12/c1-10(25)33-9-16-18(28)20(30)21(31)24(35-16)36-23-19(29)17-14(27)7-13(32-2)8-15(17)34-22(23)11-3-5-12(26)6-4-11/h3-8,16,18,20-21,24,26-28,30-31H,9H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1	DDGCBCUITQFEFG-ZTHZTRLZSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)OC)O)O)O)O
NPC154	JLYYLRJNDUJLOW-WBUFBUKVSA-N	n.a.	n.a.	469656	378.24	-3.433	2.313	2.955	5.0	2.0	83.83	4.0	4.0	InChI=1S/C22H34O5/c1-14(23)27-13-22(26)12-21-10-7-16-19(2,17(21)6-5-15(22)11-21)8-4-9-20(16,3)18(24)25/h15-17,26H,4-13H2,1-3H3,(H,24,25)/p-1/t15-,16+,17+,19-,20-,21+,22-/m1/s1	JLYYLRJNDUJLOW-WBUFBUKVSA-N	CC(=O)OC[C@@]1(C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]3CC[C@@H]1C2)O
NPC1540	FLBHMRBWGPQQKJ-UHFFFAOYSA-N	n.a.	n.a.	5322049	368.21	-4.419	3.682	4.051	5.0	1.0	54.56	5.0	4.0	InChI=1S/C9H10O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1,3,10,13-14H,2,4H2,(H,11,12)/p-1	FLBHMRBWGPQQKJ-UHFFFAOYSA-N	c1cc(c(c(c1CCC(=O)O)O)O)[O-]
NPC154003	ZTJHDEXGCKAXRZ-FNORWQNLSA-N	n.a.	n.a.	5365557	108.09	-2.141	2.297	2.436	0.0	0.0	0.0	4.0	0.0	InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2/b7-5+	ZTJHDEXGCKAXRZ-FNORWQNLSA-N	C=C/C=C/CCC=C
NPC154009	NOHMTCLUYAVQEY-MUOPKLAXSA-N	n.a.	n.a.	101596822	472.36	-4.238	4.411	4.958	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27-,28+,29+,30+/m0/s1	NOHMTCLUYAVQEY-MUOPKLAXSA-N	CC1(C)CC[C@]2(C(=C3CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]2O)O)C1)C(=O)O
NPC15401	BIOOBLCSDJRYEN-AKQDLLBKSA-N	n.a.	n.a.	n.a.	426.39	-6.386	5.873	6.788	1.0	1.0	20.23	1.0	5.0	InChI=1S/C21H26O5/c1-5-6-15-9-10-21(23-4)20(12-15,22-3)14(2)19(26-21)16-7-8-17-18(11-16)25-13-24-17/h5,7-8,11-12,14,19H,1,6,9-10,13H2,2-4H3/t14-,19+,20+,21-/m1/s1	BIOOBLCSDJRYEN-AKQDLLBKSA-N	C=CCC1=C[C@@]2([C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@@]2(CC1)OC)OC
NPC154012	YMCXDRDWSJHHGE-NPLAKZGISA-N	n.a.	n.a.	n.a.	932.58	-4.688	3.471	3.962	18.0	5.0	232.68	12.0	4.0	InChI=1S/C47H84N2O16/c1-17-31-45(9,10)40(55)38(54)35(51)23(3)21-47(12,65-33-20-30(49(15)16)36(52)27(7)59-33)41(64-44-37(53)29(48(13)14)19-24(4)58-44)25(5)39(26(6)43(56)61-31)63-34-22-46(11,57)42(28(8)60-34)62-32(50)18-2/h23-31,33-34,36-42,44,52-55,57H,17-22H2,1-16H3/t23-,24+,25-,26+,27-,28+,29-,30+,31+,33-,34-,36+,37+,38+,39+,40-,41-,42+,44-,46+,47+/m1/s1	YMCXDRDWSJHHGE-NPLAKZGISA-N	CC[C@H]1C(C)(C)[C@@H]([C@H](C(=O)[C@H](C)C[C@@](C)([C@@H]([C@H](C)[C@@H]([C@H](C)C(=O)O1)O[C@@H]1C[C@@](C)([C@H]([C@H](C)O1)OC(=O)CC)O)O[C@@H]1[C@H]([C@@H](C[C@H](C)O1)N(C)C)O)O[C@@H]1C[C@@H]([C@H]([C@@H](C)O1)O)N(C)C)O)O
NPC154014	LHEGTEUTDBMPBL-SSDOTTSWSA-N	n.a.	n.a.	10263320	232.07	-3.536	1.2	1.688	4.0	2.0	70.67	0.0	3.0	InChI=1S/C13H12O4/c1-6-4-8(15)12-10(5-6)17-9-3-2-7(14)11(9)13(12)16/h4-5,7,14-15H,2-3H2,1H3/t7-/m1/s1	LHEGTEUTDBMPBL-SSDOTTSWSA-N	Cc1cc(c2c(c1)oc1CC[C@H](c1c2=O)O)O
NPC154016	QCMIZNQBGXTSJB-ZEYACDJTSA-N	n.a.	n.a.	11969009	1036.52	-4.173	1.757	2.433	20.0	8.0	303.96	15.0	7.0	InChI=1S/C53H80O20/c1-13-24(3)42(62)72-40-41(73-43(63)25(4)14-2)53(23-54)27(21-48(40,5)6)26-15-16-29-49(7)19-18-31(51(9,47(65)67-12)30(49)17-20-50(29,8)52(26,10)38(60)39(53)61)69-46-35(59)36(34(58)37(71-46)44(64)66-11)70-45-33(57)32(56)28(55)22-68-45/h13-15,27-41,45-46,54-61H,16-23H2,1-12H3/b24-13-,25-14-/t27-,28-,29?,30?,31-,32-,33+,34-,35+,36-,37-,38?,39?,40-,41?,45-,46+,49+,50+,51-,52?,53-/m0/s1	QCMIZNQBGXTSJB-ZEYACDJTSA-N	C/C=C(/C)\C(=O)O[C@H]1C([C@@]2(CO)[C@@H](CC1(C)C)C1=CCC3[C@@]4(C)CC[C@@H]([C@](C)(C4CC[C@@]3(C)C1(C)C(C2O)O)C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)OC(=O)/C(=C\C)/C
NPC154019	YZJCDVRXBOPXSQ-UHFFFAOYSA-N	n.a.	n.a.	82584	192.12	-3.513	3.889	3.481	2.0	0.0	26.3	6.0	1.0	InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3	YZJCDVRXBOPXSQ-UHFFFAOYSA-N	CCCCC(=O)OCc1ccccc1
NPC154037	RWXIFXNRCLMQCD-NESGGLTLSA-N	n.a.	n.a.	n.a.	784.5	-3.454	3.976	3.67	13.0	9.0	218.99	10.0	6.0	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36?,37?,39-,40?,41+,42-/m0/s1	RWXIFXNRCLMQCD-NESGGLTLSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CCC21C)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC154047	VYEGBDHSGHXOGT-APMUVNQYSA-N	n.a.	n.a.	n.a.	178.05	-0.006	-1.977	-2.474	6.0	5.0	118.22	0.0	1.0	InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4-,5-/m1/s1	VYEGBDHSGHXOGT-APMUVNQYSA-N	[C@H]1([C@@H]([C@H](C(=O)[C@@H]([C@@H]1O)O)O)O)O
NPC154058	NMFHAYBYIFMRBY-FJZXRLTHSA-N	n.a.	n.a.	n.a.	816.49	-2.743	2.213	1.944	15.0	11.0	259.45	11.0	6.0	InChI=1S/C42H72O15/c1-19(2)21(44)10-14-42(8,57-37-34(52)32(50)30(48)25(56-37)18-54-36-33(51)31(49)29(47)24(17-43)55-36)20-9-12-41(7)28(20)22(45)15-27-39(5)16-23(46)35(53)38(3,4)26(39)11-13-40(27,41)6/h20-37,43-53H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1	NMFHAYBYIFMRBY-FJZXRLTHSA-N	C=C(C)[C@H](CC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O
NPC154064	PMMYEEVYMWASQN-BKLSDQPFSA-N	n.a.	n.a.	69248	131.06	-0.143	-1.335	-2.488	4.0	3.0	69.56	1.0	1.0	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1	PMMYEEVYMWASQN-BKLSDQPFSA-N	C1C(CN[C@@H]1C(=O)O)O
NPC154069	SEBIKDIMAPSUBY-JVRKWAACSA-N	n.a.	n.a.	56841542	976.38	-2.549	-2.299	-1.645	24.0	14.0	391.2	20.0	4.0	InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44?/m1/s1	SEBIKDIMAPSUBY-JVRKWAACSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC154072	2-Deoxyecdysone	(3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one	CHEMBL2087146	13939876	448.32	-3.955	2.241	2.472	5.0	4.0	97.99	5.0	4.0	InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1	CRAPXAGGASWTPU-VQOIUDCISA-N	O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H]([C@@H](CCC(O)(C)C)O)C)C)C
NPC154078	GSUHSCPABMCWMK-BLUBKLOWSA-N	n.a.	n.a.	n.a.	956.5	-3.657	1.189	1.501	19.0	10.0	301.05	11.0	8.0	InChI=1S/C48H76O19/c1-22-30(52)33(55)35(57)38(63-22)66-37-34(56)32(54)26(19-49)64-40(37)67-36-31(53)25(51)20-62-39(36)65-29-11-12-44(3)27(45(29,4)21-50)10-13-47(6)28(44)9-8-23-24-18-43(2,42(60)61-7)14-16-48(24,41(58)59)17-15-46(23,47)5/h8,22,24-40,49-57H,9-21H2,1-7H3,(H,58,59)/t22-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38+,39-,40-,43+,44+,45+,46+,47+,48-/m0/s1	GSUHSCPABMCWMK-BLUBKLOWSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@]2(C)[C@@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@@](C)(CC[C@@]4(CC[C@@]32C)C(=O)O)C(=O)OC)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC154079	GDWJRZYSSFYSSR-LSESDADRSA-N	n.a.	n.a.	11968760	842.47	-3.291	1.714	1.671	16.0	10.0	265.52	9.0	7.0	InChI=1S/C43H70O16/c1-38(2)12-13-43(37(54)55-7)21(14-38)20-8-9-26-39(3)15-22(47)34(40(4,19-46)25(39)10-11-41(26,5)42(20,6)16-27(43)48)59-36-32(53)33(29(50)24(18-45)57-36)58-35-31(52)30(51)28(49)23(17-44)56-35/h8,21-36,44-53H,9-19H2,1-7H3/t21?,22?,23-,24-,25?,26?,27?,28-,29-,30+,31-,32-,33+,34?,35+,36+,39?,40?,41?,42?,43?/m1/s1	GDWJRZYSSFYSSR-LSESDADRSA-N	CC1(C)CCC2(C(C1)C1=CCC3C4(C)CC(C(C(C)(CO)C4CCC3(C)C1(C)CC2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC
NPC154097	Calamistrin G	(2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one	CHEMBL499420	10100452	622.48	-6.833	4.831	9.091	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-6-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-9-7-8-10-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1	ORSYGIAIOCQPJE-UOCXRWNNSA-N	CCCCCCCC[C@H]([C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCC[C@H](CCC3=C[C@H](C)OC3=O)O)O)O2)O1)O
NPC154101	Methyl Kulonate	methyl (2R)-2-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate	CHEMBL517173	44567123	484.36	-5.818	4.895	6.623	4.0	1.0	63.6	6.0	4.0	InChI=1S/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,29-,30+,31-/m1/s1	ZLOYHDGVJFCYJK-RLIKWOGQSA-N	COC(=O)[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC=C(C)C
NPC154117	RZQBBGYIEUNQIV-UBHSHLNASA-N	n.a.	n.a.	n.a.	220.15	-4.393	3.151	3.625	2.0	0.0	22.37	3.0	2.0	InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13-,14-/m0/s1	RZQBBGYIEUNQIV-UBHSHLNASA-N	C=C[C@@]1(C)CC[C@@H]([C@@H](C)c2ccc(C)o2)O1
NPC154127	Lauroside B	(4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one	CHEMBL1689070	11223421	404.2	-1.937	-1.409	-0.398	9.0	6.0	156.91	6.0	2.0	InChI=1S/C19H32O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-5,10-11,13-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,11+,13-,14-,15+,16-,17-,19-/m1/s1	HNFCTWJBJGEYGD-DZDMONCLSA-N	OC[C@@H]1CC(=O)CC([C@@]1(O)/C=C/[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)(C)C
NPC15413	Saussureamine C	(2S)-2-[[(3R,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-4-amino-4-oxobutanoic acid	CHEMBL3220830	9998735	362.18	-2.132	0.779	-0.444	7.0	4.0	118.72	6.0	3.0	InChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24)/t11-,12-,13-,14-,16-,17-/m0/s1	MZFVEYVQALPRDY-HHHJXDIYSA-N	C=C1CC[C@H]2[C@H](CN[C@@H](CC(=N)O)C(=O)O)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12
NPC154139	OIZFQAFWYYKPMR-PEVLUNPASA-N	n.a.	n.a.	n.a.	465.1	-1.773	-0.167	-0.47	12.0	8.0	206.6	4.0	4.0	InChI=1S/C21H21O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-30H,6H2/t15-,17-,18+,19-,21-/m1/s1	OIZFQAFWYYKPMR-PEVLUNPASA-N	c1c(cc(c(c1O)O)O)C1=C(C=C2[C](C=C(C=C2O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC154146	NOHROAYVCRHDHO-DUXPYHPUSA-N	n.a.	n.a.	5315606	254.08	-0.337	0.37	0.724	6.0	4.0	107.22	6.0	1.0	InChI=1S/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+	NOHROAYVCRHDHO-DUXPYHPUSA-N	c1cc(c(cc1/C=C/C(=O)OCC(CO)O)O)O
NPC154149	LATYEZNGPQKAIK-ZNHABTHLSA-N	n.a.	n.a.	11969006	584.19	-3.954	1.879	2.527	12.0	4.0	170.44	10.0	9.0	InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19+,20-,21?,22-,25+,26+,27+,28?,29-,30-/m1/s1	LATYEZNGPQKAIK-ZNHABTHLSA-N	C[C@]12C[C@@]3([C@H]4C[C@@]1(C4(COC(=O)c1ccccc1)[C@@H](O2)O3)O[C@H]1[C@@H](C([C@@H]([C@@H](COC(=O)c2ccccc2)O1)O)O)O)O
NPC154152	ADJWTXWHZNJJMU-XPHSCPBESA-N	n.a.	n.a.	n.a.	364.15	-2.077	0.419	1.067	7.0	5.0	119.61	7.0	1.0	InChI=1S/C19H24O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h8-9,14-24H,10-13H2,1H3/b9-8+/t14-,15-,16-,17+,18-,19-/m1/s1	ADJWTXWHZNJJMU-XPHSCPBESA-N	CC#CC#CC#C/C=C/CC[C@H](CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC154153	CGSGRJNIABXQJQ-IOZZVXEASA-N	n.a.	n.a.	n.a.	648.29	-3.514	3.234	4.607	10.0	3.0	144.28	11.0	7.0	InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25+,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1	CGSGRJNIABXQJQ-IOZZVXEASA-N	CCCCC/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@H](C=C(C)C6=O)[C@]4([C@H](C)[C@H]([C@]3(C(=C)C)O1)OC(=O)c1ccccc1)O2)O)O)O5
NPC154159	XFZJEEAOWLFHDH-OMNZJWBCSA-N	n.a.	n.a.	13269091	578.14	-4.245	1.743	2.055	12.0	10.0	220.76	3.0	6.0	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m1/s1	XFZJEEAOWLFHDH-OMNZJWBCSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(c([C@@H]3c4c(cc(cc4O[C@@H](c4ccc(c(c4)O)O)[C@H]3O)O)O)c2O1)O)O)O)O)O
NPC154165	XGADTAYOFHOFIW-RDJZCZTQSA-N	n.a.	n.a.	11982428	386.1	-4.241	1.912	1.751	8.0	2.0	107.59	4.0	4.0	InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m0/s1	XGADTAYOFHOFIW-RDJZCZTQSA-N	COc1cc(ccc1O)[C@H]1[C@H](CO)Oc2c(cc3ccc(=O)oc3c2O1)OC
NPC154170	YCQYWJIKNVININ-FZNHDDJXSA-N	n.a.	n.a.	n.a.	584.41	-5.388	4.793	8.595	6.0	2.0	100.9	17.0	4.0	InChI=1S/C38H76O2/c1-4-6-32-38(40)35-34-36(3)31-28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-33-37(39)30-5-2/h36-37,39H,4-35H2,1-3H3/t36-,37-/m1/s1	YCQYWJIKNVININ-FZNHDDJXSA-N	CCCCC(=O)CC[C@H](C)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](CCC)O
NPC154172	DUBCCGAQYVUYEU-MBIBTLSJSA-N	n.a.	n.a.	13258914	264.12	-4.316	4.12	3.909	2.0	0.0	26.3	6.0	2.0	InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21?/m0/s1	DUBCCGAQYVUYEU-MBIBTLSJSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O)O
NPC154176	Xanthoxyletin	5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one	CHEMBL501358	66548	258.09	-3.963	3.387	3.41	4.0	0.0	48.67	1.0	3.0	InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3	JSJIIHRNDMLJGK-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc3c(ccc(=O)o3)c2OC)O1
NPC154183	XQFRAPWSUOKCSN-XOIJFVKNSA-N	n.a.	n.a.	n.a.	266.15	-2.229	1.304	1.329	4.0	2.0	66.76	0.0	2.0	InChI=1S/C15H22O4/c1-8-4-11(16)6-9(2)13(17)7-12-10(3)15(18)19-14(12)5-8/h5-6,10-14,16-17H,4,7H2,1-3H3/b8-5+,9-6+/t10-,11+,12-,13-,14+/m0/s1	XQFRAPWSUOKCSN-XOIJFVKNSA-N	C/C/1=C\[C@@H]2[C@@H](C[C@@H](/C(=C/[C@@H](C1)O)/C)O)[C@H](C)C(=O)O2
NPC154185	WQEPLUUGTLDZJY-UHFFFAOYSA-M	n.a.	n.a.	22169126	242.22	-4.814	3.135	6.283	2.0	1.0	37.3	13.0	0.0	InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1	WQEPLUUGTLDZJY-UHFFFAOYSA-M	CCCCCCCCCCCCCCC(=O)[O-]
NPC154186	Pentadecanoic Acid	pentadecanoic acid	CHEMBL460025	13849	242.22	-4.814	3.135	6.283	2.0	1.0	37.3	13.0	0.0	InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)	WQEPLUUGTLDZJY-UHFFFAOYSA-N	CCCCCCCCCCCCCCC(=O)O
NPC154202	ZLSHPOOYAKKJSB-QAONBWQOSA-N	n.a.	n.a.	22524649	328.1	-0.141	-3.085	-2.667	11.0	8.0	189.53	3.0	2.0	InChI=1S/C11H20O11/c12-1-2-8(4(14)6(16)9(18)20-2)21-11-7(17)3(13)5(15)10(19)22-11/h2-19H,1H2/t2-,3+,4+,5+,6-,7-,8-,9-,10+,11-/m1/s1	ZLSHPOOYAKKJSB-QAONBWQOSA-N	C([C@@H]1[C@H]([C@H]([C@H]([C@H](O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O)O1)O)O)O)O
NPC154207	OSSZFUOAALMSNL-PMDMPCQFSA-N	n.a.	n.a.	n.a.	390.17	-4.12	3.003	2.736	7.0	0.0	72.45	10.0	2.0	InChI=1S/C40H62O3/c1-26-12-9-13-30(27(2)14-17-32-28(3)15-18-34-37(5,25-41)20-10-21-38(32,34)6)31(26)24-33-29(4)16-19-35-39(33,7)22-11-23-40(35,8)36(42)43/h12,14,30-35,41H,3-4,9-11,13,15-25H2,1-2,5-8H3,(H,42,43)/b27-14+/t30-,31-,32+,33+,34+,35-,37+,38-,39-,40-/m1/s1	OSSZFUOAALMSNL-PMDMPCQFSA-N	CC1=CCC[C@H](/C(=C/C[C@H]2C(=C)CC[C@H]3[C@@](C)(CCC[C@]23C)CO)/C)[C@@H]1C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
NPC154213	XGHMSEQYABFWLF-BBWBEMADSA-N	n.a.	n.a.	n.a.	827.48	-4.194	4.014	5.93	13.0	4.0	163.63	9.0	9.0	InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37+,39-,40+,41+,42-,43-,44-,45+,46-/m0/s1	XGHMSEQYABFWLF-BBWBEMADSA-N	C[C@H]1C[C@@H]2[C@@H]3[C@@H](C[C@@]4([C@@H](C)C[C@@H](C)CN4)O3)O[C@@](C1)(CC(=C)[C@@H]1[C@@H](C)CC[C@@]([C@@H]([C@@H]3C[C@@H]4[C@@H](C[C@@H](C)[C@@]5(CC[C@]6(CC=C[C@@H](C=CCCC(=O)O)O6)O5)O4)O3)O)(O)O1)O2
NPC154217	Isodispar B	5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one	CHEMBL198873	6483316	338.12	-4.857	3.549	4.584	5.0	2.0	87.74	4.0	3.0	InChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3	GKEWZBRIASMMCY-UHFFFAOYSA-N	CC(CC(=O)c1c(O)cc(c2c1oc(=O)cc2c1ccccc1)O)C
NPC154219	AREVFHPDZQHBHI-UHFFFAOYSA-N	n.a.	n.a.	632255	374.1	-4.075	2.432	2.833	8.0	2.0	107.59	5.0	3.0	InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3	AREVFHPDZQHBHI-UHFFFAOYSA-N	COc1ccc(cc1OC)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)O)O
NPC154227	CJWANSCESIFVEW-ZMIMQQGYSA-N	n.a.	n.a.	53248544	472.36	-4.565	4.044	4.513	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-21,23-24,31,33-34H,9-17H2,1-7H3/t19-,20-,21+,23-,24+,27-,28+,29+,30+/m0/s1	CJWANSCESIFVEW-ZMIMQQGYSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]2(CO)[C@H](C1)O)O
NPC154229	DBGMBTZQBJWAQO-WXBGDUKRSA-N	n.a.	n.a.	n.a.	1178.61	-3.063	1.866	1.177	25.0	14.0	400.43	19.0	8.0	InChI=1S/C57H94O25/c1-24(2)11-10-15-57(9,82-51-47(73)43(69)40(66)30(79-51)23-75-49-45(71)41(67)37(63)25(3)76-49)26-12-17-56(8)36(26)27(59)19-32-54(6)16-14-33(53(4,5)31(54)13-18-55(32,56)7)80-52-48(44(70)38(64)28(21-58)77-52)81-50-46(72)42(68)39(65)29(78-50)22-74-35(62)20-34(60)61/h11,25-33,36-52,58-59,63-73H,10,12-23H2,1-9H3,(H,60,61)/t25-,26+,27-,28-,29+,30-,31+,32-,33-,36+,37-,38-,39-,40-,41+,42-,43+,44+,45+,46-,47+,48+,49+,50+,51+,52+,54-,55-,56+,57+/m1/s1	DBGMBTZQBJWAQO-WXBGDUKRSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@]3(C)CC[C@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](COC(=O)CC(=O)O)O1)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@@H](C)O2)O)O)O)O1)O)O)O)C
NPC154233	YCZYPEGNVBGVQK-UHFFFAOYSA-N	n.a.	n.a.	595275	262.19	-4.549	3.713	4.316	2.0	0.0	26.3	2.0	3.0	InChI=1S/C17H26O2/c1-11-9-17-8-6-15(19-13(3)18)16(4,10-17)7-5-14(17)12(11)2/h14-15H,5-10H2,1-4H3	YCZYPEGNVBGVQK-UHFFFAOYSA-N	CC1=C(C)C2CCC3(C)CC2(CCC3OC(=O)C)C1
NPC154240	JJGYRVZPUJUFTR-SECMTKEISA-N	n.a.	n.a.	93233226	320.24	-3.993	3.261	4.285	3.0	1.0	54.37	5.0	2.0	InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/p-1/t13-,15-,18-,20+/m0/s1	JJGYRVZPUJUFTR-SECMTKEISA-N	C[C@@H](CC[C@H]1C(=CC(=O)[C@H]2C(C)(C)CCC[C@]12C)C)CC(=O)[O-]
NPC154245	Dihomo-Gamma-Linolenic Acid	(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid	CHEMBL465183	5280581	306.26	-2.988	3.57	4.022	2.0	1.0	37.3	15.0	0.0	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-	HOBAELRKJCKHQD-QNEBEIHSSA-N	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
NPC154247	OWODMVTTWPVWQA-XGMQHYQKSA-N	n.a.	n.a.	n.a.	336.06	-5.392	2.945	4.049	6.0	0.0	71.04	2.0	5.0	InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/p-2/t18-,19-,20-,21+,22-,25-,26-,27-,28+,29+,30-/m0/s1	OWODMVTTWPVWQA-XGMQHYQKSA-N	C[C@@]1(CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@H]5CC[C@@]34C)O)O)[C@@H]2C1)C(=O)[O-])C(=O)[O-]
NPC154254	GUSFNHMDMCPUPO-ZJXDWKRLSA-N	n.a.	n.a.	10660540	282.15	-3.966	1.993	2.186	5.0	0.0	61.83	2.0	3.0	InChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11?,12+,14+,15-/m1/s1	GUSFNHMDMCPUPO-ZJXDWKRLSA-N	C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]([C@]32C1CCO3)OC(=O)C
NPC154256	(2S)-2-(Hydroxymethyl)-2-Methylchromen-6-Ol	(2S)-2-(hydroxymethyl)-2-methylchromen-6-ol	CHEMBL232615	44431346	192.08	-1.961	1.387	1.758	3.0	2.0	49.69	1.0	2.0	InChI=1S/C11H12O3/c1-11(7-12)5-4-8-6-9(13)2-3-10(8)14-11/h2-6,12-13H,7H2,1H3/t11-/m0/s1	LTKJWSBGTNWRNP-NSHDSACASA-N	OC[C@]1(C)C=Cc2c(O1)ccc(c2)O
NPC154257	NYIQJFMCDIBYIH-CQYCCUBQSA-N	n.a.	n.a.	n.a.	416.11	-5.95	1.898	3.026	9.0	5.0	153.75	3.0	4.0	InChI=1S/C21H20O9/c1-8-16(24)19(27)20(28)21(30-8)29-7-9-5-11-15(13(23)6-9)18(26)14-10(17(11)25)3-2-4-12(14)22/h2-6,8,16,19-24,27-28H,7H2,1H3/t8-,16-,19+,20+,21+/m0/s1	NYIQJFMCDIBYIH-CQYCCUBQSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OCc2cc3c(c(c2)O)C(=O)c2c(cccc2O)C3=O)O1)O)O)O
NPC154261	MAHPVQDVMLWUAG-UHFFFAOYSA-N	n.a.	n.a.	70337	176.12	-3.722	3.614	3.604	1.0	0.0	17.07	5.0	1.0	InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3	MAHPVQDVMLWUAG-UHFFFAOYSA-N	CCCCCC(=O)c1ccccc1
NPC154262	Luzonoid C	[(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate	CHEMBL520163	11225016	462.19	-3.58	1.855	2.536	9.0	4.0	142.75	10.0	3.0	InChI=1S/C24H30O9/c1-14(2)9-21(29)33-23-22-18(16(11-25)12-31-23)10-19(27)24(22,30)13-32-20(28)8-5-15-3-6-17(26)7-4-15/h3-8,12,14,18-19,22-23,25-27,30H,9-11,13H2,1-2H3/b8-5+/t18-,19+,22-,23+,24-/m1/s1	QDYVLLOYMJYQAA-JSZXBXORSA-N	OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)COC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)CC(C)C
NPC154268	CRZIVKNYPBMOSH-CYBMUJFWSA-N	n.a.	n.a.	n.a.	301.13	-4.172	3.35	3.726	5.0	0.0	49.81	4.0	3.0	InChI=1S/C17H19NO4/c1-9(2)13-8-11-15(20-4)10-6-7-12(19-3)16(21-5)14(10)18-17(11)22-13/h6-7,13H,1,8H2,2-5H3/t13-/m1/s1	CRZIVKNYPBMOSH-CYBMUJFWSA-N	C=C(C)[C@H]1Cc2c(c3ccc(c(c3nc2O1)OC)OC)OC
NPC154271	SCDGRVODHXANDU-KHRSTMEOSA-N	n.a.	n.a.	5315306	779.26	-3.844	1.055	0.761	19.0	3.0	266.91	11.0	5.0	InChI=1S/C36H45NO18/c1-15-21-10-11-37-12-22(21)30(44)49-13-32(7)23-25(50-17(3)39)29(53-20(6)42)35(14-48-16(2)38)28(52-19(5)41)24(43)27(54-31(45)33(15,8)46)34(9,47)36(35,55-32)26(23)51-18(4)40/h10-12,15,23-29,43,46-47H,13-14H2,1-9H3/t15?,23?,24?,25?,26?,27?,28?,29?,32?,33?,34-,35?,36?/m0/s1	SCDGRVODHXANDU-KHRSTMEOSA-N	CC1c2ccncc2C(=O)OCC2(C)C3C(C(C4(COC(=O)C)C(C(C([C@@](C)(C4(C3OC(=O)C)O2)O)OC(=O)C1(C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC154275	Veratric Acid Methyl Ester	methyl 3,4-dimethoxybenzoate	CHEMBL446736	16522	196.07	-2.933	2.95	2.039	4.0	0.0	44.76	4.0	1.0	InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3	BIGQPYZPEWAPBG-UHFFFAOYSA-N	COc1ccc(cc1OC)C(=O)OC
NPC154288	UTQDRWSHVALSEO-POXXTHFJSA-N	n.a.	n.a.	21632983	778.41	-5.385	3.062	4.151	14.0	2.0	159.06	8.0	8.0	InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21-,22-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,40+,41+/m1/s1	UTQDRWSHVALSEO-POXXTHFJSA-N	C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CCC2=CO[C@]4(C)[C@H]2[C@@H](CO4)OC3=O)C1)OC)O
NPC154292	DAKHAONGVOPWRO-WJTVCOANSA-N	n.a.	n.a.	n.a.	492.09	-4.145	0.37	1.021	13.0	7.0	216.58	5.0	4.0	InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17-,20+,22-/m1/s1	DAKHAONGVOPWRO-WJTVCOANSA-N	COC(=O)[C@@H]1[C@@H]([C@H]([C@H]([C@H](Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O1)O)O)O
NPC154298	CEUXMUYHMURJFZ-UHFFFAOYSA-N	n.a.	n.a.	105846	282.29	-6.911	4.489	8.185	1.0	0.0	12.53	16.0	1.0	InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20-19/h19H,2-18H2,1H3	CEUXMUYHMURJFZ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC1CO1
NPC154299	YDLYXOXTCLKKHT-QMXUWNHHSA-N	n.a.	n.a.	101677514	364.22	-3.757	1.941	2.095	5.0	3.0	94.83	1.0	4.0	InChI=1S/C21H32O5/c1-11(22)21(26)18(25)10-15-13-9-17(24)16-8-12(23)4-6-19(16,2)14(13)5-7-20(15,21)3/h11-16,22-23,26H,4-10H2,1-3H3/t11-,12+,13+,14-,15-,16+,19+,20-,21+/m0/s1	YDLYXOXTCLKKHT-QMXUWNHHSA-N	C[C@@H]([C@]1(C(=O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O
NPC154316	WJHRAVIQWFQMKF-MHEXWIEDSA-N	n.a.	n.a.	6432251	356.09	-4.022	2.815	4.425	7.0	5.0	127.45	3.0	3.0	InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15-/m0/s1	WJHRAVIQWFQMKF-MHEXWIEDSA-N	CC1=CCC(CC1)[C@]1(C)CC[C@@H](C(C)(C)O1)O
NPC154318	DUMHGORTMDIJNA-UHFFFAOYSA-N	n.a.	n.a.	5316883	156.17	0.385	-0.964	-0.259	1.0	0.0	0.0	2.0	1.0	InChI=1S/C10H22N/c1-4-7-10-8-5-6-9-11(10,2)3/h10H,4-9H2,1-3H3/q+1	DUMHGORTMDIJNA-UHFFFAOYSA-N	CCCC1CCCC[N+]1(C)C
NPC154323	HPESIQPIRSOIDD-QLRJEXERSA-N	n.a.	n.a.	15344843	388.03	-2.934	1.779	3.199	4.0	0.0	40.62	5.0	1.0	InChI=1S/C14H20Cl4N2O2/c1-7(11(15)16)5-9-13(21)20(4)10(14(22)19(9)3)6-8(2)12(17)18/h5,7-8,10-12H,6H2,1-4H3/b9-5+/t7-,8-,10-/m0/s1	HPESIQPIRSOIDD-QLRJEXERSA-N	C[C@@H](/C=C/1\C(=O)N(C)[C@@H](C[C@H](C)C(Cl)Cl)C(=O)N1C)C(Cl)Cl
NPC154326	GLPORXYCNWDFPS-WLRYPQDLSA-N	n.a.	n.a.	100998120	380.22	-3.297	-0.367	0.802	6.0	5.0	118.22	1.0	4.0	InChI=1S/C21H32O6/c1-11(22)14-9-17(25)21(27)19(14,3)16(24)10-15-18(2)6-5-13(23)8-12(18)4-7-20(15,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14-,15+,16+,17+,18-,19-,20-,21+/m0/s1	GLPORXYCNWDFPS-WLRYPQDLSA-N	CC(=O)[C@@H]1C[C@H]([C@]2([C@]1(C)[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](CC3=CC[C@@]21O)O)O)O)O
NPC154339	3-(Hydroxyacetyl)Indole	2-hydroxy-1-(1H-indol-3-yl)ethanone	CHEMBL524903	200631	175.06	-2.553	1.393	1.355	3.0	2.0	53.09	2.0	2.0	InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2	IBLZDDPFMAFWKP-UHFFFAOYSA-N	OCC(=O)c1c[nH]c2c1cccc2
NPC154346	QAXBVGVYDCAVLV-LBPRGKRZSA-N	n.a.	n.a.	73416012	223.1	-1.413	1.621	2.053	2.0	1.0	29.1	3.0	2.0	InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3/t12-/m0/s1	QAXBVGVYDCAVLV-LBPRGKRZSA-N	CCN[C@]1(CCCCC1=O)c1cccs1
NPC154349	LYFFPFLWKUHNRZ-ZANRTBCKSA-N	n.a.	n.a.	n.a.	520.19	-3.529	0.455	0.128	11.0	6.0	175.37	11.0	3.0	InChI=1S/C26H32O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-7,9-11,16,21-24,26,28-33H,8,12-13H2,1-2H3/b4-3+/t16-,21-,22-,23+,24-,26+/m1/s1	LYFFPFLWKUHNRZ-ZANRTBCKSA-N	COc1cc(ccc1O)C[C@H](CO)c1cc(/C=C/C=O)cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC154351	PBOYABLKUPLHMP-UHFFFAOYSA-N	n.a.	n.a.	25200994	238.07	-3.046	-0.253	-1.381	8.0	4.0	131.96	2.0	2.0	InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,5,14H,2H2,1H3,(H2,10,12,13,16,17)	PBOYABLKUPLHMP-UHFFFAOYSA-N	CC(C(=O)C1=NC2C(=NC1)N=C(N=C2O)O)O
NPC154361	RCMUGHFHXFHKNW-GRTSSRMGSA-N	n.a.	n.a.	101594133	204.19	-5.369	4.613	5.476	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14?,15?/m0/s1	RCMUGHFHXFHKNW-GRTSSRMGSA-N	CC(C)C1=CC2[C@@H](C)CCC2C(=CC1)C
NPC154362	LILPTCHQLRKZNG-CKKRXTSSSA-N	n.a.	n.a.	637098	454.14	-4.288	3.908	4.685	6.0	5.0	110.38	4.0	5.0	InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m1/s1	LILPTCHQLRKZNG-CKKRXTSSSA-N	C(=C\c1cc(cc(c1)O)O)/c1ccc2c(c1)[C@@H](c1cc(cc(c1)O)O)[C@H](c1ccc(cc1)O)O2
NPC154363	KFNWMXLJLRPJCL-WYEIHJKRSA-N	n.a.	CHEMBL2375780	73347289	472.25	-4.158	1.795	2.98	7.0	2.0	110.13	6.0	4.0	InChI=1S/C27H36O7/c1-8-13(2)24(31)33-23-15(4)26(32)19-9-14(3)21(30)18(19)10-17(12-28)11-20(26)22-25(6,7)27(22,23)34-16(5)29/h8-9,11,15,18-20,22-23,28,32H,10,12H2,1-7H3/b13-8+/t15-,18-,19-,20+,22-,23-,26+,27-/m1/s1	KFNWMXLJLRPJCL-WYEIHJKRSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)[C@@]2([C@@H]3C=C(C)C(=O)[C@@H]3CC(=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C)CO)O
NPC154374	OXYNISCJGRXIEX-WKHULJDBSA-N	n.a.	n.a.	102062194	470.34	-4.734	4.192	4.52	4.0	2.0	66.76	1.0	6.0	InChI=1S/C30H46O4/c1-18-7-13-28-15-16-29(17-31)27(6)12-8-20-25(3,4)22(32)10-11-26(20,5)21(27)9-14-30(29,34-24(28)33)23(28)19(18)2/h18,20-22,31-32H,7-17H2,1-6H3/t18-,20+,21-,22+,26+,27-,28+,29-,30+/m1/s1	OXYNISCJGRXIEX-WKHULJDBSA-N	C[C@@H]1CC[C@]23CC[C@@]4(CO)[C@]5(C)CC[C@H]6C(C)(C)[C@H](CC[C@]6(C)[C@H]5CC[C@@]4(C2=C1C)OC3=O)O
NPC154389	LGEKQNSNNQGALI-SDDRHHMPSA-N	n.a.	n.a.	n.a.	194.13	-1.33	1.705	1.305	2.0	0.0	34.14	3.0	2.0	InChI=1S/C12H18O2/c1-8(13)3-4-10-11-7-9(14)5-6-12(10,11)2/h10-11H,3-7H2,1-2H3/t10-,11-,12+/m0/s1	LGEKQNSNNQGALI-SDDRHHMPSA-N	CC(=O)CC[C@H]1[C@@H]2CC(=O)CC[C@]12C
NPC15439	PYFLPJICKBMZSN-XJKSVYCBSA-N	n.a.	n.a.	n.a.	646.31	-3.103	3.16	6.927	9.0	3.0	139.59	9.0	7.0	InChI=1S/C38H46O9/c1-19(2)10-9-11-20(3)12-13-23-29(39)28-30(40)25-16-22-17-26-36(7,8)47-37(33(22)41,15-14-21(4)34(42)43)38(25,26)46-32(28)24-18-27(35(5,6)44)45-31(23)24/h10,12,14,16,22,26-27,39,44H,9,11,13,15,17-18H2,1-8H3,(H,42,43)/b20-12+,21-14?/t22-,26+,27-,37+,38-/m1/s1	PYFLPJICKBMZSN-XJKSVYCBSA-N	CC(=CCC/C(=C/Cc1c(c2C(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](CC=C(C)C(=O)O)(C4=O)[C@@]35Oc2c2C[C@H](C(C)(C)O)Oc12)O)/C)C
NPC154396	Hexyl Butanoate	hexyl butanoate	CHEMBL3182794	17525	172.15	-3.78	3.277	3.774	2.0	0.0	26.3	8.0	0.0	InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3	XAPCMTMQBXLDBB-UHFFFAOYSA-N	CCCCCCOC(=O)CCC
NPC15440	Acutumine	n.a.	CHEMBL391628	10200848	397.13	-2.634	0.589	1.053	7.0	0.0	82.14	3.0	4.0	InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1	FSXRARBVZZKCGJ-FMAJMWNWSA-N	CN1CC[C@@]23CC(=O)C(=C([C@@]12C[C@@H]([C@@]13C(=O)C=C([C@H]1O)OC)Cl)OC)OC
NPC154405	SKOPGSSLKSDTHF-UONOGXRCSA-N	n.a.	n.a.	n.a.	377.16	-6.9	3.121	4.549	5.0	1.0	51.16	1.0	6.0	InChI=1S/C23H23NO4/c1-26-15-4-5-16-18(7-15)20-9-23-22(27-12-28-23)8-19(20)17-6-13-2-3-14(25)10-24(13)11-21(16)17/h4-5,7-9,13-14,25H,2-3,6,10-12H2,1H3/t13-,14+/m0/s1	SKOPGSSLKSDTHF-UONOGXRCSA-N	COc1ccc2c(c1)c1cc3c(cc1c1C[C@@H]4CC[C@H](CN4Cc21)O)OCO3
NPC154409	OBKKEZLIABHSGY-CKOCVGQBSA-N	n.a.	n.a.	24211956	596.17	-3.551	0.126	-0.282	15.0	9.0	245.29	6.0	5.0	InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9?,16?,18?,20-,21+,22-,23+,24?,25?,26-,27+/m0/s1	OBKKEZLIABHSGY-CKOCVGQBSA-N	CC1[C@@H]([C@@H](C([C@@H](O1)OC1[C@@H]([C@@H](C(CO)O[C@H]1Oc1cc(c2C(=O)CC(c3ccc(c(c3)O)O)Oc2c1)O)O)O)O)O)O
NPC15441	GVEDOIATHPCYGS-UHFFFAOYSA-N	n.a.	n.a.	11931	182.11	-5.36	4.09	4.735	0.0	0.0	0.0	1.0	2.0	InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3	GVEDOIATHPCYGS-UHFFFAOYSA-N	Cc1cccc(c1)c1cccc(C)c1
NPC154429	QHOGIWOAXCXNES-UHFFFAOYSA-N	n.a.	n.a.	44257285	338.12	-3.689	2.715	4.231	5.0	3.0	90.9	3.0	3.0	InChI=1S/C20H18O5/c1-4-20(2,3)17-14(22)9-15-16(19(17)24)18(23)13(10-25-15)11-5-7-12(21)8-6-11/h4-10,21-22,24H,1H2,2-3H3	QHOGIWOAXCXNES-UHFFFAOYSA-N	C=CC(C)(C)c1c(cc2c(c(=O)c(co2)c2ccc(cc2)O)c1O)O
NPC154465	CXJOFWKRIFZNNT-CTHBEMJXSA-N	n.a.	n.a.	23425287	334.07	-4.996	4.062	4.37	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H24BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m0/s1	CXJOFWKRIFZNNT-CTHBEMJXSA-N	C=C1C[C@@H](CC(C)(C)[C@]21CC[C@](C)([C@@H](C2)Cl)Br)O
NPC154466	BAVONGHXFVOKBV-UWVGGRQHSA-N	n.a.	n.a.	443177	152.12	-1.761	2.514	2.68	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1	BAVONGHXFVOKBV-UWVGGRQHSA-N	C=C(C)[C@H]1CC=C(C)[C@H](C1)O
NPC15447	WXHGXHLQFJCZPI-ATGSNQNLSA-N	n.a.	n.a.	n.a.	312.07	-4.694	2.802	3.336	2.0	1.0	29.46	0.0	3.0	InChI=1S/C15H21BrO2/c1-10-5-6-14-11(9-10)18-15(16,12(14,2)3)8-7-13(14,4)17/h5,7-8,11,17H,6,9H2,1-4H3/t11-,13+,14-,15-/m0/s1	WXHGXHLQFJCZPI-ATGSNQNLSA-N	CC1=CC[C@]23[C@H](C1)O[C@@](C=C[C@@]3(C)O)(C2(C)C)Br
NPC154476	SZVSEQHMMFKGEI-UHFFFAOYSA-N	n.a.	n.a.	11653	297.75	-2.07	1.751	2.576	0.0	0.0	0.0	0.0	0.0	InChI=1S/CHBr2I/c2-1(3)4/h1H	SZVSEQHMMFKGEI-UHFFFAOYSA-N	C(Br)(Br)I
NPC154477	Hexadecane	hexadecane	CHEMBL134994	11006	226.27	-7.084	4.64	8.415	0.0	0.0	0.0	13.0	0.0	InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3	DCAYPVUWAIABOU-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC
NPC154480	KXSDPILWMGFJMM-KXUCPTDWSA-N	n.a.	n.a.	11228920	154.14	-2.467	2.325	2.657	1.0	1.0	20.23	1.0	2.0	InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1	KXSDPILWMGFJMM-KXUCPTDWSA-N	CC(C)[C@@]12CC[C@@](C)([C@H]2C1)O
NPC154485	(E)-((1R,3R,5S,6S,8S)-6-Hydroxy-1,3-Dimethoxy-2-Oxaspiro[4.5]Decan-8-Yl)Methyl 3-(3,4-Dihydroxyphenyl)Acrylate	[(1R,3R,5S,6S,8S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]decan-8-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL3262196	90676282	408.18	-2.563	2.461	2.378	8.0	3.0	114.68	7.0	3.0	InChI=1S/C21H28O8/c1-26-19-11-21(20(27-2)29-19)8-7-14(10-17(21)24)12-28-18(25)6-4-13-3-5-15(22)16(23)9-13/h3-6,9,14,17,19-20,22-24H,7-8,10-12H2,1-2H3/b6-4+/t14-,17-,19+,20+,21-/m0/s1	FMROSSLNINUGJU-LEZWFRKBSA-N	CO[C@H]1C[C@]2(CC[C@@H](C[C@@H]2O)COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H](OC)O1
NPC154486	JMWJGYSYWIJZRH-UHFFFAOYSA-N	n.a.	n.a.	88624132	251.1	-4.704	2.964	3.373	3.0	0.0	50.09	3.0	2.0	InChI=1S/C13H17NO2S/c1-12(2)8-4-5-13(12,3)10(6-8)16-11(15)9(17)7-14/h8,10H,4-6H2,1-3H3	JMWJGYSYWIJZRH-UHFFFAOYSA-N	CC1(C)C2CCC1(C)C(C2)OC(=O)C(=S)C#N
NPC154491	MKTMIPAPOLDOQT-QAYSIJLNSA-N	n.a.	CHEMBL1934583	10767792	502.29	-4.41	3.178	3.232	7.0	2.0	105.59	4.0	6.0	InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1	MKTMIPAPOLDOQT-QAYSIJLNSA-N	CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)CO)C)C)C)C
NPC154493	KGEKLUUHTZCSIP-JBLDHEPKSA-N	n.a.	n.a.	6950273	196.15	-2.882	2.995	3.225	2.0	0.0	26.3	2.0	2.0	InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1	KGEKLUUHTZCSIP-JBLDHEPKSA-N	CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
NPC154495	AKCFNGPKGXQHGR-FCWAMTDYSA-N	n.a.	n.a.	101073880	1004.31	-4.003	1.235	2.07	19.0	16.0	351.37	8.0	11.0	InChI=1S/C54H52O19/c55-17-30-43(63)47(67)49(69)53(71-30)37-29(62)16-28-35-32(19-1-7-23(57)8-2-19)40-39(38(35)33(36(28)45(37)65)20-3-9-24(58)10-4-20)41-34(22-13-26(60)15-27(61)14-22)51(21-5-11-25(59)12-6-21)73-52(41)42(46(40)66)54-50(70)48(68)44(64)31(18-56)72-54/h1-16,30-35,38,43-44,47-51,53-70H,17-18H2/t30-,31-,32+,33-,34-,35+,38+,43-,44-,47+,48+,49-,50-,51+,53+,54+/m1/s1	AKCFNGPKGXQHGR-FCWAMTDYSA-N	c1cc(ccc1[C@H]1[C@@H]2c3cc(c(c(c3[C@@H](c3ccc(cc3)O)[C@@H]2c2c1c(c(c1c2[C@@H](c2cc(cc(c2)O)O)[C@H](c2ccc(cc2)O)O1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC154497	UKYYHWOZSNNNIL-GBLNCRERSA-N	n.a.	n.a.	n.a.	680.21	-4.523	2.697	3.089	14.0	6.0	210.9	11.0	6.0	InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1	UKYYHWOZSNNNIL-GBLNCRERSA-N	c1ccc(cc1)C=CC(=O)OC[C@]1(CO[C@H]([C@@H]1O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2C(=O)C[C@@H](c3ccccc3)Oc2c1)O)O)O)O
NPC154515	ZPVOLGVTNLDBFI-ZETCQYMHSA-N	n.a.	n.a.	6992946	140.12	-2.015	2.169	2.247	1.0	0.0	17.07	0.0	1.0	InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3/t7-/m0/s1	ZPVOLGVTNLDBFI-ZETCQYMHSA-N	C[C@H]1CCCC(C)(C)C1=O
NPC154537	NVLKRIFJOPPSSC-GLZQIGESSA-N	n.a.	n.a.	n.a.	274.16	-4.367	3.758	3.957	3.0	1.0	42.6	2.0	3.0	InChI=1S/C17H22O3/c1-5-19-15-14-11(3)16(18)20-13(14)9-12-8-6-7-10(2)17(12,15)4/h8-10,15H,5-7H2,1-4H3/t10-,15-,17+/m0/s1	NVLKRIFJOPPSSC-GLZQIGESSA-N	CCO[C@H]1C2=C(C)C(=O)OC2=CC2=CCC[C@H](C)[C@@]12C
NPC154552	FIAAVMJLAGNUKW-HBGSTORTSA-N	n.a.	n.a.	n.a.	594.16	-1.392	-0.624	-0.465	15.0	11.0	271.2	5.0	5.0	InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26-,27+/m1/s1	FIAAVMJLAGNUKW-HBGSTORTSA-N	c1cc(ccc1c1cc(=O)c2c(c(c(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC154553	WFLJLXHLEAJNDE-CORIIIEPSA-N	n.a.	n.a.	n.a.	220.18	-3.783	3.821	4.17	1.0	1.0	20.23	4.0	2.0	InChI=1S/C15H24O/c1-6-15(5,16)8-7-12-10(2)11-9-13(11)14(12,3)4/h6,11,13,16H,1,7-9H2,2-5H3/t11-,13-,15+/m0/s1	WFLJLXHLEAJNDE-CORIIIEPSA-N	C=C[C@](C)(CCC1=C(C)[C@@H]2C[C@@H]2C1(C)C)O
NPC154558	NENMWHDSDRXUKW-UHFFFAOYSA-N	n.a.	n.a.	11724915	342.07	-3.951	2.705	2.764	7.0	1.0	87.36	3.0	4.0	InChI=1S/C18H14O7/c1-21-12-5-9(3-4-11(12)19)10-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(10)20/h3-7,19H,8H2,1-2H3	NENMWHDSDRXUKW-UHFFFAOYSA-N	COc1cc(ccc1O)c1coc2cc3c(c(c2c1=O)OC)OCO3
NPC154573	QLOUGKRWTZAXFE-BKUXFANNSA-N	n.a.	n.a.	44258346	608.17	-3.121	-0.156	-0.278	15.0	9.0	249.2	7.0	5.0	InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16?,17?,20-,21-,23+,24?,25?,26?,27+,28-/m1/s1	QLOUGKRWTZAXFE-BKUXFANNSA-N	COc1cc2c(c(=O)cc(c3ccc(cc3)O[C@H]3C(C([C@@H](C(CO)O3)O)O)O)o2)c(c1[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O
NPC15458	ZHQQRIUYLMXDPP-SSDOTTSWSA-N	n.a.	n.a.	9812811	147.1	-1.753	1.972	2.522	1.0	0.0	12.89	0.0	2.0	InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m1/s1	ZHQQRIUYLMXDPP-SSDOTTSWSA-N	C[C@@H]1CCc2c(C)cncc12
NPC154588	GXWMROWCLLTGLD-KNRBTRIGSA-N	n.a.	n.a.	n.a.	384.14	-2.904	0.335	0.131	9.0	5.0	145.91	4.0	3.0	InChI=1S/C18H24O9/c1-7(2)10-5-9(21)14-11(25-10)3-8(20)4-12(14)26-18-17(24)16(23)15(22)13(6-19)27-18/h3-4,7,10,13,15-20,22-24H,5-6H2,1-2H3/t10-,13+,15+,16-,17+,18+/m0/s1	GXWMROWCLLTGLD-KNRBTRIGSA-N	CC(C)[C@@H]1CC(=O)c2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O1
NPC154592	PBAYDYUZOSNJGU-UHFFFAOYSA-N	n.a.	n.a.	7431	184.0	-1.122	0.254	0.728	6.0	2.0	104.81	2.0	1.0	InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)	PBAYDYUZOSNJGU-UHFFFAOYSA-N	c1c(=O)cc(C(=O)O)oc1C(=O)O
NPC154594	PBAYDYUZOSNJGU-UHFFFAOYSA-L	n.a.	n.a.	4678324	184.0	-1.122	0.254	0.728	6.0	2.0	104.81	2.0	1.0	InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2	PBAYDYUZOSNJGU-UHFFFAOYSA-L	c1c(=O)cc(C(=O)[O-])oc1C(=O)[O-]
NPC154608	UHQUEEGNYNSHKI-QEIPJPASSA-N	n.a.	CHEMBL3120502	76314382	348.16	-3.984	0.957	0.854	6.0	1.0	97.74	0.0	4.0	InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h6-8,12-16,22-23H,5H2,1-4H3/t7-,8-,12-,13+,14-,15-,16-,18+,19+/m1/s1	UHQUEEGNYNSHKI-QEIPJPASSA-N	O=C1C[C@@H](C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C
NPC154616	RBLADLVPSYELCA-IKPAITLHSA-N	n.a.	n.a.	13183956	888.81	-4.833	6.506	18.382	6.0	0.0	78.9	55.0	0.0	InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27-	RBLADLVPSYELCA-IKPAITLHSA-N	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
NPC154642	Pentyl Hexanoate	pentyl hexanoate	CHEMBL3187784	10886	186.16	-4.359	3.661	4.208	2.0	0.0	26.3	9.0	0.0	InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3	WRFZKAGPPQGDDQ-UHFFFAOYSA-N	CCCCCOC(=O)CCCCC
NPC154648	CDNAGJNJVFLMRS-UHFFFAOYSA-N	n.a.	n.a.	5318891	492.25	-3.444	4.225	7.424	6.0	4.0	107.22	8.0	3.0	InChI=1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3	CDNAGJNJVFLMRS-UHFFFAOYSA-N	CC(=CCC(Cc1c(c(CC=C(C)C)c(c2C(=O)CC(c3ccc(cc3O)O)Oc12)O)O)C(=C)C)C
NPC154649	AFZZYIJIWUTJFO-UHFFFAOYSA-N	n.a.	n.a.	8864	714.32	-2.098	4.997	10.924	8.0	6.0	139.84	10.0	6.0	InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3	AFZZYIJIWUTJFO-UHFFFAOYSA-N	CCc1cccc(CC)c1
NPC154650	WONIGEXYPVIKFS-HRDYMLBCSA-N	n.a.	n.a.	164888	152.12	-2.04	3.015	3.015	1.0	1.0	20.23	0.0	3.0	InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m1/s1	WONIGEXYPVIKFS-HRDYMLBCSA-N	CC1=C[C@H]([C@@H]2C[C@H]1C2(C)C)O
NPC154656	GMISZFQPFDAPGI-OSYQBESMSA-N	n.a.	n.a.	11649946	578.14	-4.076	1.471	2.354	12.0	10.0	220.76	3.0	6.0	InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28+,29-,30-/m1/s1	GMISZFQPFDAPGI-OSYQBESMSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(c([C@H]3c4c(cc(cc4O[C@H](c4ccc(c(c4)O)O)[C@H]3O)O)O)c2O)O)O1)O)O)O
NPC154660	NZLYMUCKILYEEO-UHFFFAOYSA-N	n.a.	n.a.	n.a.	387.97	-6.179	3.462	5.626	5.0	1.0	64.99	1.0	3.0	InChI=1S/C16H11Cl3O5/c1-5-4-7(22-3)10(18)15-13(5)23-14-8(16(21)24-15)6(2)9(17)12(20)11(14)19/h4,20H,1-3H3	NZLYMUCKILYEEO-UHFFFAOYSA-N	Cc1cc(c(c2c1Oc1c(c(C)c(c(c1Cl)O)Cl)C(=O)O2)Cl)OC
NPC154661	OOBHFESNSZDWIU-UHFFFAOYSA-N	n.a.	n.a.	4762	177.12	-0.911	1.401	1.571	2.0	1.0	21.26	1.0	2.0	InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3	OOBHFESNSZDWIU-UHFFFAOYSA-N	CC1C(c2ccccc2)OCCN1
NPC154662	JFLKVAOGXZTMRU-MGYRQHPQSA-N	n.a.	n.a.	54764156	506.23	-3.925	1.854	4.316	11.0	3.0	157.33	12.0	2.0	InChI=1S/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,18-,20+,22+/m1/s1	JFLKVAOGXZTMRU-MGYRQHPQSA-N	CCCCCC[C@@H]1[C@H]([C@H](C)OC(=O)[C@H]([C@@H](C)OC1=O)N=C(c1cccc(c1O)N=CO)O)OC(=O)C
NPC154672	MZNSVGNKPYNUSU-YKKKUJLLSA-N	n.a.	n.a.	11972327	610.19	-3.18	-0.039	0.425	15.0	8.0	234.29	8.0	5.0	InChI=1S/C28H34O15/c1-38-22-17(21-16(19(34)24(22)39-2)13(32)7-14(41-21)11-3-5-12(31)6-4-11)23-25(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-6,14-15,18,20,23,25-27,29-31,33-37H,7-10H2,1-2H3/t14?,15-,18-,20+,23+,25-,26+,27+,28?/m1/s1	MZNSVGNKPYNUSU-YKKKUJLLSA-N	COc1c(c2c(C(=O)CC(c3ccc(cc3)O)O2)c(c1OC)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H](C(CO)(CO1)O)O
NPC154675	KXQIRSPCAUQOEP-ZPMPWWEHSA-N	n.a.	CHEMBL2376819	73347309	542.22	-3.869	1.357	2.456	10.0	3.0	144.28	5.0	7.0	InChI=1S/C29H34O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-10,14-15,18-19,21-24,30,33-34H,1,11-12H2,2-5H3/t14-,15+,18+,19-,21+,22-,23+,24+,25-,26+,27-,28-,29+/m0/s1	KXQIRSPCAUQOEP-ZPMPWWEHSA-N	C=C(C)[C@]12[C@@H]([C@@H](C)[C@]34[C@@H]5C[C@H](C)C(=O)[C@]5([C@@H]([C@]5(CO)[C@H]([C@H]3[C@H]1O[C@](c1ccccc1)(O2)O4)O5)O)O)OC(=O)C
NPC154680	WCCNKCFWOIBUOQ-WIQUFBGXSA-N	n.a.	n.a.	101967087	336.18	-3.691	3.175	2.636	4.0	0.0	32.78	1.0	7.0	InChI=1S/C21H24N2O2/c1-4-11-10-23-14-8-12(11)17-15(23)9-21(20(17)24)13-6-5-7-16(25-3)18(13)22(2)19(14)21/h4-7,12,14-15,17,19H,8-10H2,1-3H3/b11-4+/t12-,14?,15-,17-,19-,21?/m0/s1	WCCNKCFWOIBUOQ-WIQUFBGXSA-N	C/C=C/1\CN2C3C[C@@H]1[C@H]1[C@@H]2CC2(c4cccc(c4N(C)[C@@H]32)OC)C1=O
NPC154683	Madagascin	1,8-dihydroxy-3-methyl-6-(3-methylbut-2-enoxy)anthracene-9,10-dione	CHEMBL1800811	378693	338.12	-6.5	3.644	5.717	5.0	2.0	83.83	3.0	3.0	InChI=1S/C20H18O5/c1-10(2)4-5-25-12-8-14-18(16(22)9-12)20(24)17-13(19(14)23)6-11(3)7-15(17)21/h4,6-9,21-22H,5H2,1-3H3	AIEGEPAELPMAPY-UHFFFAOYSA-N	CC(=CCOc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C)C
NPC154685	AKASWINDKIEEBO-UHFFFAOYSA-N	n.a.	n.a.	61942	166.1	-2.289	1.767	1.992	2.0	0.0	29.6	0.0	2.0	InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3	AKASWINDKIEEBO-UHFFFAOYSA-N	CC(=C1CCC2(C)C(C1=O)O2)C
NPC154686	SQJXSGAFKJUKQM-KPSZCUBPSA-N	n.a.	n.a.	101841593	1048.56	-4.195	2.739	3.89	19.0	6.0	249.21	15.0	9.0	InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,54)62/h11-16,28-32,35-49,56-58,60-62H,17-27H2,1-10H3/t28-,29-,30-,31-,32+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,51+,52-,53-,54+,55-/m1/s1	SQJXSGAFKJUKQM-KPSZCUBPSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)([C@H](C)O)O)OC(=O)c2ccccc2)O)C1)OC)O
NPC154693	VJERPUFNZZFMSD-PMWPQBSLSA-N	n.a.	n.a.	102516092	484.17	-4.61	2.299	2.626	9.0	0.0	106.59	9.0	4.0	InChI=1S/C26H28O9/c1-13(27)33-21-7-6-16(8-22(21)30-4)25-17-9-24(34-14(2)28)23(31-5)10-18(17)26(35-15(3)29)20-12-32-11-19(20)25/h6-10,19-20,25-26H,11-12H2,1-5H3/t19-,20+,25-,26+/m0/s1	VJERPUFNZZFMSD-PMWPQBSLSA-N	CC(=O)Oc1ccc(cc1OC)[C@H]1c2cc(c(cc2[C@H]([C@@H]2COC[C@H]12)OC(=O)C)OC)OC(=O)C
NPC154699	YPJNTJHXPKFINJ-QRMYGITRSA-N	n.a.	n.a.	n.a.	467.29	-3.644	1.347	1.168	8.0	3.0	100.85	6.0	6.0	InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)16(27)7-8-23-14-9-13-15(31-3)10-24(28,17(14)18(13)32-4)25(29,21(23)26)20(33-5)19(22)23/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20+,21+,22+,23-,24-,25-/m1/s1	YPJNTJHXPKFINJ-QRMYGITRSA-N	CCN1C[C@]2(COC)[C@@H](CC[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)([C@@]([C@H]([C@H]23)OC)([C@@H]14)O)O)OC)O
NPC154705	WXPLNLUCIZYQKD-BXOMEGNASA-N	n.a.	n.a.	101412378	130.06	-1.077	0.759	0.763	3.0	1.0	46.53	0.0	1.0	InChI=1S/C44H72O12/c1-10-51-38-25(20-24(54-38)19-22(2)3)26-13-17-44(9)28-11-12-30-41(5,6)31(15-16-42(30,7)27(28)14-18-43(26,44)8)56-40-37(50)35(48)33(46)29(55-40)21-52-39-36(49)34(47)32(45)23(4)53-39/h11,19,23-27,29-40,45-50H,10,12-18,20-21H2,1-9H3/t23-,24-,25-,26-,27-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38-,39+,40-,42+,43-,44+/m0/s1	WXPLNLUCIZYQKD-BXOMEGNASA-N	CCO[C@@H]1[C@@H](C[C@H](C=C(C)C)O1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O
NPC154712	GFLIQEABBVFGSA-VDKFYWIMSA-N	n.a.	n.a.	6479440	456.36	-4.403	5.2	6.843	3.0	2.0	57.53	5.0	4.0	InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-29(6)22(21)11-12-24-28(5)16-15-25(31)27(3,4)23(28)14-18-30(24,29)7/h10-11,19,21,23-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23+,24+,25+,28+,29+,30+/m1/s1	GFLIQEABBVFGSA-VDKFYWIMSA-N	C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2(C)C1=CC[C@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@]21C)O
NPC154715	IVWXOXMSDQFMDV-XPLGWORNSA-N	n.a.	n.a.	n.a.	280.17	-3.117	2.682	2.516	4.0	1.0	63.6	2.0	2.0	InChI=1S/C16H24O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8-11,13,17H,5-7H2,1-4H3/t9-,10-,11+,13-,16+/m0/s1	IVWXOXMSDQFMDV-XPLGWORNSA-N	C[C@@H](C1=C[C@]2(C)[C@@H](C)[C@H](CC[C@@H]2CC1=O)O)C(=O)OC
NPC154728	(-)-Jasmonic Acid	methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate	CHEMBL2139332	5281929	224.14	-2.763	1.151	1.49	3.0	0.0	43.37	6.0	1.0	InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1	GEWDNTWNSAZUDX-WQMVXFAESA-N	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC
NPC154738	YKXIZNMSSDBADH-ZURLXEFXSA-M	n.a.	n.a.	n.a.	980.43	-2.736	0.032	-0.11	21.0	10.0	319.51	14.0	8.0	InChI=1S/C45H72O21S/c1-19(17-59-40-37(53)36(52)33(49)28(16-46)62-40)9-12-45(58-6)20(2)31-27(65-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)63-42-39(34(50)29(18-60-42)66-67(55,56)57)64-41-38(54)35(51)32(48)21(3)61-41/h7,20-21,23-42,46-54H,1,8-18H2,2-6H3,(H,55,56,57)/p-1/t20-,21-,23+,24+,25-,26-,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-/m0/s1	YKXIZNMSSDBADH-ZURLXEFXSA-M	C=C(CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H](CO2)OS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC154771	GFCGHZMYJSRVMB-JTQLQIEISA-M	n.a.	n.a.	n.a.	274.05	-0.966	0.611	-0.166	6.0	2.0	93.06	5.0	1.0	InChI=1S/C11H14O6S/c1-4-10(18(13,14)15)7-5-8(16-2)11(12)9(6-7)17-3/h4-6,10,12H,1H2,2-3H3,(H,13,14,15)/p-1/t10-/m0/s1	GFCGHZMYJSRVMB-JTQLQIEISA-M	C=C[C@@H](c1cc(c(c(c1)OC)[O-])OC)S(=O)(=O)O
NPC154777	UBPXJBQKHFQSGI-FNNVBTKYSA-N	n.a.	n.a.	11025815	402.19	-1.388	-1.398	-0.4	9.0	6.0	156.91	5.0	2.0	InChI=1S/C19H30O9/c1-10(21)4-5-19(26)11(6-12(22)7-18(19,2)3)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13-,14-,15+,16-,17-,19-/m1/s1	UBPXJBQKHFQSGI-FNNVBTKYSA-N	C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC154779	QNHQEUFMIKRNTB-UHFFFAOYSA-N	n.a.	n.a.	14701353	180.04	-1.686	1.322	1.072	4.0	2.0	66.76	0.0	2.0	InChI=1S/C9H8O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h3-4,10-11H,1-2H2	QNHQEUFMIKRNTB-UHFFFAOYSA-N	C1CC(=O)Oc2cc(c(cc12)O)O
NPC154780	LVOPRJWLXUCHRL-INNIGDEVSA-N	n.a.	n.a.	6325796	816.43	-4.819	3.519	4.87	14.0	2.0	198.26	8.0	5.0	InChI=1S/C19H22N2O2/c1-9-13-8-23-19(22)17-11(13)6-16-18-12(7-15(17)21(9)16)10-4-2-3-5-14(10)20-18/h2-5,9,11,13,15-17,19-20,22H,6-8H2,1H3/t9?,11?,13?,15?,16?,17-,19?/m0/s1	LVOPRJWLXUCHRL-INNIGDEVSA-N	CC1C2COC([C@H]3C2CC2c4c(CC3N12)c1ccccc1[nH]4)O
NPC154789	JSHREDUFRCIMIY-MHWRWJLKSA-N	n.a.	n.a.	n.a.	326.15	-4.929	3.723	4.49	4.0	0.0	56.51	7.0	2.0	InChI=1S/C20H22O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12-13H,4,8,11H2,1-3H3/b16-10+	JSHREDUFRCIMIY-MHWRWJLKSA-N	CC(=CCC/C(=C\COc1cc(=O)oc2cccc(C)c12)/C=O)C
NPC154792	HJBWJAPEBGSQPR-XQRVVYSFSA-N	n.a.	n.a.	1585026	208.07	-2.326	1.625	1.959	4.0	1.0	55.76	4.0	1.0	InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/p-1/b6-4-	HJBWJAPEBGSQPR-XQRVVYSFSA-N	COc1ccc(/C=C\C(=O)[O-])cc1OC
NPC154793	BZIVYVVGTVHFSZ-MPIQEMFZSA-N	n.a.	n.a.	n.a.	783.35	-3.765	2.741	5.125	15.0	6.0	206.3	9.0	7.0	InChI=1S/C41H53NO14/c1-18-25(43)11-13-29(51-18)54-27-12-14-30(52-19(27)2)56-39-20(3)53-31(16-24(39)42(5)6)55-28-17-41(4,49)35(40(48)50-7)22-15-23-34(38(47)33(22)28)37(46)32-21(36(23)45)9-8-10-26(32)44/h8-10,15,18-20,24-25,27-31,35,39,43-44,47,49H,11-14,16-17H2,1-7H3/t18-,19-,20+,24+,25+,27+,28+,29+,30+,31-,35-,39+,41-/m0/s1	BZIVYVVGTVHFSZ-MPIQEMFZSA-N	C[C@H]1[C@@H](CC[C@H](O1)O[C@@H]1CC[C@H](O[C@H]1C)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1N(C)C)O[C@@H]1C[C@@](C)([C@@H](c2cc3c(C(=O)c4c(cccc4O)C3=O)c(c12)O)C(=O)OC)O)O
NPC154795	WKYNRZGNFRKSLN-ZIOQXUTKSA-M	n.a.	n.a.	n.a.	532.31	-1.539	3.591	2.875	8.0	5.0	144.52	7.0	4.0	InChI=1S/C27H48O8S/c1-15(2)22(35-36(32,33)34)7-6-16(3)20-13-21(29)24-18-12-23(30)27(31)14-17(28)8-11-26(27,5)19(18)9-10-25(20,24)4/h15-24,28-31H,6-14H2,1-5H3,(H,32,33,34)/p-1/t16-,17+,18-,19+,20-,21+,22+,23-,24-,25-,26-,27+/m1/s1	WKYNRZGNFRKSLN-ZIOQXUTKSA-M	CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H]([C@H]2[C@@H]3C[C@H]([C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)OS(=O)(=O)[O-]
NPC154810	IZVWMVLDHOGHMJ-UHFFFAOYSA-N	n.a.	n.a.	567342	200.18	-4.767	4.355	4.457	2.0	0.0	26.3	9.0	0.0	InChI=1S/C12H24O2/c1-4-5-6-9-12(13)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3	IZVWMVLDHOGHMJ-UHFFFAOYSA-N	CCCCCC(=O)OCCCC(C)C
NPC154816	WLNGPDPILFYWKF-OAHLLOKOSA-N	n.a.	n.a.	442353	344.07	-1.114	-0.004	-0.408	10.0	7.0	184.98	4.0	2.0	InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1	WLNGPDPILFYWKF-OAHLLOKOSA-N	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C
NPC154818	JFSHUTJDVKUMTJ-YTMGNKDFSA-N	n.a.	n.a.	n.a.	426.39	-6.858	5.862	7.709	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23-,24-,27+,28-,29+,30+/m0/s1	JFSHUTJDVKUMTJ-YTMGNKDFSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1
NPC154819	MKJGZDLMXUGLBP-HZYAOAIPSA-N	n.a.	n.a.	9987409	718.3	-4.575	2.552	4.785	12.0	1.0	168.8	13.0	5.0	InChI=1S/C40H46O12/c1-9-38(7)21-27(51-34(44)25-16-12-10-13-17-25)31-39(8)28(20-29(48-22(2)41)40(31,47)36(38)46)37(5,6)32(50-24(4)43)30(49-23(3)42)33(39)52-35(45)26-18-14-11-15-19-26/h9-19,27-33,47H,1,20-21H2,2-8H3/t27-,28+,29-,30+,31-,32-,33+,38+,39+,40+/m1/s1	MKJGZDLMXUGLBP-HZYAOAIPSA-N	C=C[C@@]1(C)C[C@H]([C@@H]2[C@]3(C)[C@@H](C[C@H]([C@]2(C1=O)O)OC(=O)C)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1
NPC15482	WRHGORWNJGOVQY-ZNMIVQPWSA-N	n.a.	n.a.	12313020	204.19	-4.704	4.349	5.46	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1	WRHGORWNJGOVQY-ZNMIVQPWSA-N	CC(C)[C@@H]1CCC(=C)[C@H]2CCC(=C[C@@H]12)C
NPC154822	QZYDNGSONZSLGW-UHFFFAOYSA-N	n.a.	n.a.	5318260	168.12	-2.373	1.411	1.471	2.0	1.0	29.46	0.0	2.0	InChI=1S/C10H16O2/c1-6-5-12-10(3)7(2)8(6)4-9(10)11/h6,8-9,11H,2,4-5H2,1,3H3	QZYDNGSONZSLGW-UHFFFAOYSA-N	CC1COC2(C)C(=C)C1CC2O
NPC154824	ZVFDKYBWZMATCT-QRAPYVTDSA-N	n.a.	n.a.	n.a.	1066.11	-2.335	0.407	1.136	30.0	19.0	525.1	1.0	11.0	InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12(50)4-72-46/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2/t12-,13-,23+,27+,37-,38-,39+,40-,46+/m1/s1	ZVFDKYBWZMATCT-QRAPYVTDSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC2=O)OC(=O)c2cc(c(c(c2-c2c4c(-c5c6c([C@@H]([C@H]([C@H]3OC4=O)OC6=O)[C@]3([C@@H]([C@H]([C@@H](CO3)O)O)O)O)c(c(c5O)O)O)c(c(c2O)O)O)O)O)O)c(c(c1O)O)O
NPC154832	XEMPEONKEQVDQO-UIRZBXBUSA-N	n.a.	n.a.	101168104	508.23	-3.697	0.747	1.602	10.0	2.0	145.66	7.0	4.0	InChI=1S/C26H36O10/c1-11(2)25-9-16(30)12(3)19(25)20(35-14(5)28)22(36-15(6)29)24(7)18(34-13(4)27)8-17(31)26(32)10-33-23(25)21(24)26/h17-23,30-32H,1,8-10H2,2-7H3/t17-,18-,19?,20+,21-,22-,23-,24+,25+,26-/m0/s1	XEMPEONKEQVDQO-UIRZBXBUSA-N	C=C(C)[C@]12CC(=C(C)C1[C@H]([C@@H]([C@]1(C)[C@H](C[C@@H]([C@]3(CO[C@H]2[C@@H]13)O)O)OC(=O)C)OC(=O)C)OC(=O)C)O
NPC154847	BDIDGPKAKZZUQM-UHFFFAOYSA-N	n.a.	n.a.	n.a.	381.08	-6.442	2.624	3.203	8.0	0.0	91.37	3.0	5.0	InChI=1S/C20H15NO7/c1-25-13-7-12(22)10-6-11-15-9(3-4-21(11)20(24)26-2)5-14-19(28-8-27-14)17(15)16(10)18(13)23/h5-7H,3-4,8H2,1-2H3	BDIDGPKAKZZUQM-UHFFFAOYSA-N	COC1=CC(=O)c2cc3c4c(CCN3C(=O)OC)cc3c(c4c2C1=O)OCO3
NPC154849	ONKLHSBHBHEOJZ-OAHLLOKOSA-O	n.a.	n.a.	n.a.	254.12	-3.454	2.339	2.904	3.0	1.0	41.18	2.0	3.0	InChI=1S/C16H15NO2/c18-16(19)15-8-4-7-14-10-9-13(11-17(14)15)12-5-2-1-3-6-12/h1-3,5-6,9-11,15H,4,7-8H2/p+1/t15-/m1/s1	ONKLHSBHBHEOJZ-OAHLLOKOSA-O	c1ccc(cc1)c1ccc2CCC[C@H](C(=O)O)[n+]2c1
NPC154858	MVZZUMCHPFHUOS-UHFFFAOYSA-N	n.a.	n.a.	29408	206.2	-6.154	4.978	5.061	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3	MVZZUMCHPFHUOS-UHFFFAOYSA-N	CC1CCC23C(C)CCC(CC12)C3(C)C
NPC154865	GKUMMDFLKGFCKH-KALKGZTMSA-N	n.a.	n.a.	9548895	421.05	-0.876	-0.88	-0.46	10.0	5.0	166.11	10.0	1.0	InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1	GKUMMDFLKGFCKH-KALKGZTMSA-N	CSCCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC154866	2'-Methoxyaucuparin	2,6-dimethoxy-4-(2-methoxyphenyl)phenol	CHEMBL3746939	44720381	260.1	-3.82	3.092	2.911	4.0	1.0	47.92	4.0	2.0	InChI=1S/C15H16O4/c1-17-12-7-5-4-6-11(12)10-8-13(18-2)15(16)14(9-10)19-3/h4-9,16H,1-3H3	GTMXRTKUWSWHFI-UHFFFAOYSA-N	COc1ccccc1c1cc(c(c(c1)OC)O)OC
NPC154874	UBLAMKHIFZBBSS-UHFFFAOYSA-N	n.a.	n.a.	74901	172.15	-3.598	3.761	3.584	2.0	0.0	26.3	7.0	0.0	InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3	UBLAMKHIFZBBSS-UHFFFAOYSA-N	CCCCC(=O)OCCC(C)C
NPC154880	HXVLNMWFSLLIHE-UHFFFAOYSA-N	n.a.	n.a.	631793	352.15	-7.2	4.885	6.613	2.0	0.0	26.28	3.0	5.0	InChI=1S/C25H20O2/c1-16-19-12-6-8-14-21(19)26-24(16)23(18-10-4-3-5-11-18)25-17(2)20-13-7-9-15-22(20)27-25/h3-15,23H,1-2H3	HXVLNMWFSLLIHE-UHFFFAOYSA-N	Cc1c2ccccc2oc1C(c1ccccc1)c1c(C)c2ccccc2o1
NPC154893	Zedoalactone C	(3aS,5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one	CHEMBL2386517	73354955	266.15	-1.855	2.129	2.517	4.0	3.0	73.83	0.0	3.0	InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3/t10-,11-,12-,14-,15-/m0/s1	BQDXDGDOYPUUOD-YLXLXVFQSA-N	CC1=C2C[C@H]3[C@H](CC[C@]3(C)O)[C@](C)(C[C@@H]2OC1=O)O
NPC154899	4-[(E,3S,5S)-3-Hydroxy-5-Methoxy-7-Phenylhept-6-Enyl]Phenol	4-[(E,3S,5S)-3-hydroxy-5-methoxy-7-phenylhept-6-enyl]phenol	CHEMBL478095	10519199	312.17	-3.757	3.516	3.119	3.0	2.0	49.69	8.0	2.0	InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20+/m0/s1	NIRQKBHHMBICRP-JSOHEYHYSA-N	CO[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccccc1
NPC154903	WVRSKIZLQKFGLC-GIHSDNFXSA-N	n.a.	n.a.	n.a.	474.33	-4.439	3.436	3.273	5.0	1.0	80.67	5.0	4.0	InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(34-18(3)32)29(7)19(16-30)25(17(2)31)20(33)14-23(28)29/h16,19-25,33H,8-15H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27-,28+,29+/m0/s1	WVRSKIZLQKFGLC-GIHSDNFXSA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H]([C@]2(C)[C@@H](C=O)[C@H](C(=O)C)[C@H](C[C@@H]12)O)OC(=O)C
NPC154920	VZTUKBKUWSHDFM-ZDUSSCGKSA-N	n.a.	n.a.	26202781	265.11	-2.7	2.738	3.068	3.0	1.0	30.49	0.0	5.0	InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m0/s1	VZTUKBKUWSHDFM-ZDUSSCGKSA-N	c1ccc2-c3c4c(CCN[C@H]4Cc2c1)cc1c3OCO1
NPC154922	Alstiphyllanine E	n.a.	CHEMBL592477	46229071	532.22	-4.675	3.747	3.706	9.0	1.0	95.56	8.0	7.0	InChI=1S/C30H32N2O7/c1-5-17-15-32-24-13-20(17)28(27(34)37-4,16-38-26(33)18-10-11-22(35-2)23(12-18)36-3)29-14-25(32)39-30(24,29)31-21-9-7-6-8-19(21)29/h5-12,20,24-25,31H,13-16H2,1-4H3/b17-5-/t20-,24-,25-,28-,29-,30-/m0/s1	NPAPHJSGCRCHBM-UMLFCLJTSA-N	COC(=O)[C@]1(COC(=O)c2ccc(c(c2)OC)OC)[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1ccccc1N5
NPC154923	YMBVLYVGHGDKHO-WHOFXGATSA-N	n.a.	n.a.	70697791	292.13	-2.478	1.138	0.986	5.0	0.0	69.67	5.0	2.0	InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13-,15-/m0/s1	YMBVLYVGHGDKHO-WHOFXGATSA-N	CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1C1=C(C)[C@H](CC1=O)OC
NPC154932	FIKTURVKRGQNQD-UHFFFAOYSA-N	n.a.	n.a.	3035221	310.29	-5.926	3.699	8.09	2.0	1.0	37.3	17.0	0.0	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)	FIKTURVKRGQNQD-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC=CC(=O)O
NPC15494	IVQCPOJYTDFHJK-LJQANCHMSA-N	n.a.	n.a.	n.a.	438.2	-3.158	4.026	6.483	6.0	3.0	96.22	6.0	3.0	InChI=1S/C26H30O6/c1-14(2)6-8-16-10-18(21(28)12-23(16)31-5)19-13-32-26-17(9-7-15(3)4)20(27)11-22(29)24(26)25(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1	IVQCPOJYTDFHJK-LJQANCHMSA-N	CC(=CCc1cc([C@H]2COc3c(CC=C(C)C)c(cc(c3C2=O)O)O)c(cc1OC)O)C
NPC15495	KQEADOUDJYBGFC-ZNIXKSQXSA-N	n.a.	n.a.	n.a.	250.16	-2.593	2.445	2.824	3.0	1.0	46.53	3.0	2.0	InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10-,13+,14-/m0/s1	KQEADOUDJYBGFC-ZNIXKSQXSA-N	C[C@H]1C[C@H]2[C@H](CC=C1CC[C@H](C)O)C(=C)C(=O)O2
NPC154962	FPUXKXIZEIDQKW-QOHNDBQUSA-N	n.a.	CHEMBL1472160	15944765	408.14	-4.164	0.782	1.882	9.0	2.0	128.59	1.0	6.0	InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10-,11+,15-,17?,18?,19-,20?/m1/s1	FPUXKXIZEIDQKW-QOHNDBQUSA-N	O=C1O[C@H]2[C@@]([C@@H]1C)(O)C13C4(C2)[C@H](OC3=O)C[C@H](C24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
NPC154975	JPQIZNMBTLLOPM-SQMBMXPBSA-N	n.a.	n.a.	636920	456.11	-3.898	1.566	2.859	10.0	4.0	155.89	4.0	5.0	InChI=1S/C23H20O10/c1-10(24)30-9-18-20(28)22(29)23(33-18)8-13-17(32-23)7-15(27)19-14(26)6-16(31-21(13)19)11-2-4-12(25)5-3-11/h2-7,18,20,22,25,27-29H,8-9H2,1H3/t18-,20-,22+,23+/m1/s1	JPQIZNMBTLLOPM-SQMBMXPBSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@]2(Cc3c(cc(c4c(=O)cc(c5ccc(cc5)O)oc34)O)O2)O1)O)O
NPC15498	ACPQHJVBMJBRJO-BCTXLRGRSA-N	n.a.	n.a.	n.a.	496.36	-5.736	4.533	6.027	4.0	0.0	52.6	3.0	5.0	InChI=1S/C32H48O4/c1-18(2)16-23-28(35-20(4)33)19(3)27-24(36-23)17-32(9)22-10-11-25-29(5,6)26(34)13-14-30(25,7)21(22)12-15-31(27,32)8/h16,19,23-25,27-28H,10-15,17H2,1-9H3/t19-,23-,24+,25+,27-,28+,30+,31+,32-/m0/s1	ACPQHJVBMJBRJO-BCTXLRGRSA-N	CC(=C[C@H]1[C@@H]([C@@H](C)[C@H]2[C@@H](C[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC4)O1)OC(=O)C)C
NPC154993	GNFZXVRWYHFYNY-UHFFFAOYSA-N	n.a.	n.a.	9842634	376.14	-4.057	2.51	2.766	5.0	1.0	61.61	3.0	5.0	InChI=1S/C21H20N4OS/c1-25(2)10-8-14-18-17-13(12-5-3-4-6-15(12)23-18)7-9-22-19(17)20-21(14)27-11-16(26)24-20/h3-7,9,23H,8,10-11H2,1-2H3,(H,24,26)	GNFZXVRWYHFYNY-UHFFFAOYSA-N	CN(C)CCc1c2c3c(-c4ccccc4N2)ccnc3c2c1SCC(=N2)O
NPC154995	LCYCFZPQPQLORC-YUHAIENSSA-N	n.a.	n.a.	n.a.	1572.18	-2.513	1.409	2.282	44.0	25.0	743.84	21.0	11.0	InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)82)59(94)102-15-38-55(107-60(95)17-3-26(71)42(83)27(72)4-17)57(109-61(96)18-5-28(73)43(84)29(74)6-18)58(68(105-38)112-63(98)20-9-32(77)45(86)33(78)10-20)110-66(101)23-13-35(80)47(88)51(92)53(23)106-54-36(81)12-21-40(50(54)91)39-22(11-34(79)46(87)49(39)90)65(100)108-56-48(89)37(14-103-64(21)99)104-67(52(56)93)111-62(97)19-7-30(75)44(85)31(76)8-19/h1-13,37-38,48,52,55-58,67-93H,14-15H2/t37-,38-,48-,52-,55-,56+,57+,58-,67+,68+/m1/s1	LCYCFZPQPQLORC-YUHAIENSSA-N	c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1Oc1c(cc2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@@H]([C@@H](COC2=O)O[C@H]([C@@H]3O)OC(=O)c2cc(c(c(c2)O)O)O)O)c1O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC154997	KIQXKOUFPHTUQS-CSKARUKUSA-N	n.a.	n.a.	91699505	1044.55	-3.177	1.784	2.357	21.0	12.0	333.67	11.0	9.0	InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8+	KIQXKOUFPHTUQS-CSKARUKUSA-N	C/C(=C\C1CCC(C)C2CCC(=C12)C)/CO
NPC155009	NPFVOOAXDOBMCE-UHFFFAOYSA-N	n.a.	n.a.	15574	486.33	-5.159	4.875	5.276	5.0	2.0	83.83	6.0	4.0	InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3	NPFVOOAXDOBMCE-UHFFFAOYSA-N	CCC=CCCOC(=O)C
NPC155010	Ginsenoside Rg2	(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL505747	21599924	784.5	-3.473	3.818	3.699	13.0	9.0	218.99	9.0	6.0	InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1	AGBCLJAHARWNLA-DQUQINEDSA-N	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC155025	QNMWLBQJIVQIBA-WNZMXVTFSA-N	n.a.	CHEMBL464163	n.a.	238.19	-3.588	2.935	2.597	2.0	2.0	40.46	1.0	1.0	InChI=1S/C15H26O2/c1-10(2)14-6-5-11(3)7-13(16)8-12(4)9-15(14)17/h7,9-10,13-17H,5-6,8H2,1-4H3/b11-7+,12-9+/t13-,14-,15-/m0/s1	QNMWLBQJIVQIBA-WNZMXVTFSA-N	C/C/1=C\[C@H](O)C/C(=C/[C@@H]([C@@H](CC1)C(C)C)O)/C
NPC155049	OJXJYCZNYLAJJN-PEZDQLOGSA-N	n.a.	n.a.	11968302	306.12	-0.347	-2.852	-2.734	11.0	9.0	192.88	3.0	2.0	InChI=1S/C10H18N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-7,9,15-18H,1,11H2,(H3,12,13,14,19)/t2-,3-,4+,5-,6?,7?,9+/m1/s1	OJXJYCZNYLAJJN-PEZDQLOGSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC1C(N)NC(=N)N=C1O)O)O)O)O
NPC155051	QCBPBADGYXFZSW-ZHVGPZTNSA-N	n.a.	n.a.	162876	274.07	-0.594	-0.842	-1.537	8.0	4.0	129.59	3.0	2.0	InChI=1S/C11H14O8/c12-3-6-8(14)9(15)10(16)11(18-6)19-7-4-17-2-1-5(7)13/h1-2,4,6,8-12,14-16H,3H2/t6-,8-,9+,10-,11+/m1/s1	QCBPBADGYXFZSW-ZHVGPZTNSA-N	c1cocc(c1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC155053	OUZOLRKHSBVVKN-UHFFFAOYSA-N	n.a.	n.a.	11066660	304.11	-4.73	3.285	5.145	3.0	2.0	49.69	1.0	4.0	InChI=1S/C20H16O3/c1-10-4-6-13-11(2)18-17(9-15(10)13)19(21)14-7-5-12(23-3)8-16(14)20(18)22/h4-5,7-9H,6H2,1-3H3	OUZOLRKHSBVVKN-UHFFFAOYSA-N	CC1=CCc2c(C)c3c(cc12)C(=O)c1ccc(cc1C3=O)OC
NPC155063	Pongapinone B	(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL455366	127022	396.16	-6.505	3.799	5.133	6.0	0.0	63.22	5.0	4.0	InChI=1S/C23H24O6/c1-13(2)5-7-15-19(25-3)11-21(26-4)22-16(24)10-18(29-23(15)22)14-6-8-17-20(9-14)28-12-27-17/h5-6,8-9,11,18H,7,10,12H2,1-4H3/t18-/m0/s1	QNKSZZRDFRCBNL-SFHVURJKSA-N	COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc2c(c1)OCO2
NPC155067	LKBVWZAHWLLJRO-IAPCRSCMSA-N	n.a.	n.a.	5317770	179.06	-1.992	0.992	0.492	4.0	3.0	69.56	0.0	2.0	InChI=1S/C42H62O17/c1-37(2)20-10-11-42(7)21(39(20,4)15-19(43)31(37)59-35-28(49)24(45)26(47)30(58-35)33(52)53)9-8-17-18-14-40(5,36(54)55)22(16-38(18,3)12-13-41(17,42)6)56-34-27(48)23(44)25(46)29(57-34)32(50)51/h8-9,19-31,34-35,43-49H,10-16H2,1-7H3,(H,50,51)(H,52,53)(H,54,55)/t19?,20?,21?,22?,23-,24-,25-,26-,27+,28+,29-,30-,31?,34+,35-,38?,39?,40?,41?,42?/m0/s1	LKBVWZAHWLLJRO-IAPCRSCMSA-N	CC1(C)C2CCC3(C)C(C=CC4=C5CC(C)(C(CC5(C)CCC34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)C(=O)O)C2(C)CC(C1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
NPC155087	Uridine Diphosphate Glucose	[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate	CHEMBL375951	8629	566.06	0.206	-2.527	-3.367	19.0	7.0	290.67	9.0	3.0	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1	HSCJRCZFDFQWRP-JZMIEXBBSA-N	OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC155092	MOMFYZURGITBHF-CWUJBPFBSA-N	n.a.	n.a.	102013421	496.27	-2.764	0.798	0.956	9.0	6.0	156.91	3.0	5.0	InChI=1S/C26H40O9/c1-12-14-6-5-13-8-25(14,11-26(33)15(12)7-17(28)23(2,3)22(26)32)10-24(13,4)35-21-20(31)19(30)18(29)16(9-27)34-21/h13-21,27-31,33H,1,5-11H2,2-4H3/t13-,14+,15-,16-,17+,18-,19+,20-,21+,24-,25+,26-/m1/s1	MOMFYZURGITBHF-CWUJBPFBSA-N	C=C1[C@@H]2CC[C@@H]3C[C@]2(C[C@@]3(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C[C@]2([C@@H]1C[C@@H](C(C)(C)C2=O)O)O
NPC155097	NGQXSOASEIXLIY-WDWXCWQWSA-N	n.a.	n.a.	5315894	538.26	-4.355	2.668	3.074	8.0	3.0	130.36	6.0	4.0	InChI=1S/C31H38O8/c1-17-21(33)16-31(37)27(35)25-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-30(25,6)28(36)26(38-19(3)32)24(17)29(31,4)5/h7-13,22,25-28,35-37H,2,14-16H2,1,3-6H3/b13-12+/t22-,25-,26+,27-,28-,30+,31+/m0/s1	NGQXSOASEIXLIY-WDWXCWQWSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H](C(=C)[C@H]3[C@@H]([C@](CC1=O)(C2(C)C)O)O)OC(=O)/C=C/c1ccccc1)O)OC(=O)C
NPC155098	3,4,5-Trimethoxybenzoic Acid	3,4,5-trimethoxybenzoic acid	CHEMBL377172	8357	212.07	-2.269	3.13	1.6	5.0	1.0	64.99	4.0	1.0	InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)	SJSOFNCYXJUNBT-UHFFFAOYSA-N	COc1cc(cc(c1OC)OC)C(=O)O
NPC155101	FFXNWXXYPHZXTP-ZDUSSCGKSA-N	n.a.	CHEMBL3236504	77461168	364.04	-3.983	-0.527	-0.491	10.0	2.0	153.48	4.0	3.0	InChI=1S/C16H12O10/c1-23-8(18)4-6-10-9-5(14(20)26-13(10)16(22)24-2)3-7(17)11(19)12(9)25-15(6)21/h3,13,17,19H,4H2,1-2H3/t13-/m0/s1	FFXNWXXYPHZXTP-ZDUSSCGKSA-N	COC(=O)[C@H]1OC(=O)c2c3c1c(CC(=O)OC)c(=O)oc3c(c(c2)O)O
NPC155106	LGGISTNQEQBGNY-YUELXQCFSA-N	n.a.	n.a.	11020766	232.15	-4.129	2.557	2.391	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H20O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h12H,1-2,4-9H2,3H3/t12-,14-,15+/m1/s1	LGGISTNQEQBGNY-YUELXQCFSA-N	C=C1CCC[C@]2(C)CC[C@@H]3C[C@]12OC(=O)C3=C
NPC155115	VGMOUMWYTMZSAT-VHPWJVAPSA-N	n.a.	n.a.	n.a.	432.18	-4.569	2.88	2.738	8.0	1.0	92.68	8.0	3.0	InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(26-2)21(24)17(8-13)27-3)14-9-18(28-4)22(30-6)19(10-14)29-5/h7-10,12,15,20,24H,11H2,1-6H3/t12-,15+,20-/m0/s1	VGMOUMWYTMZSAT-VHPWJVAPSA-N	C[C@H]1[C@@H](COC1=O)[C@@H](c1cc(c(c(c1)OC)O)OC)c1cc(c(c(c1)OC)OC)OC
NPC155125	BFNUVKSKPNBQRT-IGLSZRPSSA-N	n.a.	n.a.	54671720	232.15	-3.647	3.896	3.407	2.0	0.0	26.3	0.0	4.0	InChI=1S/C15H20O2/c1-7-3-4-10-8(2)14-13-11(15(16)17-14)6-5-9(7)12(10)13/h6-10,12-14H,3-5H2,1-2H3/t7-,8+,9-,10+,12-,13-,14+/m0/s1	BFNUVKSKPNBQRT-IGLSZRPSSA-N	C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@H]4C(=CC[C@@H]1[C@@H]24)C(=O)O3
NPC155129	LZBXPXAOYQVZEC-RIYZIHGNSA-N	n.a.	n.a.	5316534	218.17	-5.406	4.877	5.378	1.0	0.0	13.14	6.0	1.0	InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+	LZBXPXAOYQVZEC-RIYZIHGNSA-N	CC(=CCC/C(=C/CCc1ccoc1)/C)C
NPC155132	SJVLITUOIFWQGB-GARNVTTQSA-N	n.a.	n.a.	5322081	332.13	-2.317	1.151	0.718	6.0	3.0	100.13	4.0	3.0	InChI=1S/C18H20O6/c1-23-18-16(22)15(21)14(20)13-12(19)9-11(24-17(13)18)8-7-10-5-3-2-4-6-10/h2-6,9,14-16,18,20-22H,7-8H2,1H3/t14?,15-,16-,18?/m1/s1	SJVLITUOIFWQGB-GARNVTTQSA-N	COC1[C@@H]([C@@H](C(c2c(=O)cc(CCc3ccccc3)oc12)O)O)O
NPC155143	Cyclomontanin A	2-[(3S,6S,9S,12S,15S,21S)-3-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide	CHEMBL443358	25018458	739.37	-1.729	-0.054	-0.503	18.0	10.0	284.49	7.0	4.0	InChI=1S/C35H49N9O9/c1-17(2)12-23-32(50)42-25(14-27(36)46)31(49)39-18(3)30(48)41-24(13-20-15-37-22-9-6-5-8-21(20)22)33(51)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)38-16-28(47)40-23/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,52)(H,39,49)(H,40,47)(H,41,48)(H,42,50)(H,43,51)/t18-,19+,23-,24-,25-,26-,29-/m0/s1	BJDACJTXTXRXOB-YOGBPHHOSA-N	CC(C)C[C@H]1C(=N[C@@H](CC(=N)O)C(=N[C@@H](C)C(=N[C@@H](Cc2c[nH]c3ccccc23)C(=N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=NCC(=N1)O)O)O)O)O)O
NPC155144	Moracin M	5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol	CHEMBL512578	185848	242.06	-3.355	3.038	3.431	4.0	3.0	73.83	1.0	3.0	InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H	LHPRYOJTASOZGJ-UHFFFAOYSA-N	Oc1cc(O)cc(c1)c1oc2c(c1)ccc(c2)O
NPC155156	Azetidine-2-Carboxylic Acid	azetidine-2-carboxylic acid	CHEMBL33592	17288;5248351	101.05	-0.884	-0.864	-2.699	3.0	2.0	49.33	1.0	1.0	InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)	IADUEWIQBXOCDZ-UHFFFAOYSA-N	C1CNC1C(=O)O
NPC155158	VGXGYZZMKLDKEF-UHFFFAOYSA-L	n.a.	n.a.	n.a.	475.94	-0.266	-0.098	-1.078	14.0	3.0	217.08	5.0	4.0	InChI=1S/C15H8O14S2/c1-25-11-7(29-31(22,23)24)3-5-9-8-4(15(18)27-13(9)11)2-6(28-30(19,20)21)10(16)12(8)26-14(5)17/h2-3,16H,1H3,(H,19,20,21)(H,22,23,24)/p-2	VGXGYZZMKLDKEF-UHFFFAOYSA-L	COc1c(cc2c3c4c(cc(c(c4oc2=O)[O-])OS(=O)(=O)[O-])c(=O)oc13)OS(=O)(=O)O
NPC155166	GXVKHKJETWAWRR-UHFFFAOYSA-N	n.a.	n.a.	20262479	42.05	-2.031	1.442	1.758	0.0	0.0	0.0	0.0	0.0	InChI=1S/2C4H9N/c2*1-2-4-5-3-1/h2*5H,1-4H2	GXVKHKJETWAWRR-UHFFFAOYSA-N	C1CCNC1.C1CCNC1
NPC155172	1,2-Di(Propan-2-Yl)Benzene	1,2-di(propan-2-yl)benzene	CHEMBL3188905	11345	162.14	-4.213	4.685	4.318	0.0	0.0	0.0	2.0	1.0	InChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3	OKIRBHVFJGXOIS-UHFFFAOYSA-N	CC(C)c1ccccc1C(C)C
NPC155178	HWWWXUSKGJVFKD-MILJQCCCSA-N	n.a.	n.a.	11566180	333.27	-4.072	4.184	4.228	3.0	1.0	46.17	13.0	0.0	InChI=1S/C21H35NO2/c1-17(2)14-21(24)15-20(5)11-7-9-18(3)8-6-10-19(4)12-13-22-16-23/h8,12,15-17H,6-7,9-11,13-14H2,1-5H3,(H,22,23)/b18-8+,19-12+,20-15-	HWWWXUSKGJVFKD-MILJQCCCSA-N	CC(C)CC(=O)/C=C(/C)\CCC/C(=C/CC/C(=C/CN=CO)/C)/C
NPC15518	MRGKHDWUXCFJLK-JQERWDHBSA-N	n.a.	n.a.	52325861	316.2	-4.052	3.16	3.817	3.0	1.0	54.37	2.0	3.0	InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1	MRGKHDWUXCFJLK-JQERWDHBSA-N	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1=O
NPC155182	JSNRRGGBADWTMC-QINSGFPZSA-N	n.a.	n.a.	5317319	204.19	-5.077	4.256	5.295	0.0	0.0	0.0	7.0	0.0	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-	JSNRRGGBADWTMC-QINSGFPZSA-N	C=CC(=C)CC/C=C(/C)\CCC=C(C)C
NPC155183	AWNLUIGMHSSXHB-UHFFFAOYSA-N	n.a.	n.a.	144863	114.03	0.153	0.477	-0.239	3.0	2.0	53.6	1.0	1.0	InChI=1S/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2	AWNLUIGMHSSXHB-UHFFFAOYSA-N	C1=CC(=O)OC1CO
NPC155185	IQGURDMZNWKPEW-VHYPUYLQSA-N	n.a.	n.a.	52914864	182.13	-2.714	2.192	3.323	2.0	1.0	37.3	7.0	0.0	InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,8-9H,4-7,10H2,1H3,(H,12,13)/b3-2+,9-8+	IQGURDMZNWKPEW-VHYPUYLQSA-N	C/C=C/CCCC/C=C/CC(=O)O
NPC155187	PBWOIPCULUXTNY-UHFFFAOYSA-N	n.a.	n.a.	521199	456.4	-7.183	6.401	7.973	2.0	0.0	26.3	8.0	4.0	InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3	PBWOIPCULUXTNY-UHFFFAOYSA-N	CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)C)C(C)C
NPC155192	3Beta,23,28-Trihydroxy-12-Oleanene 3Beta-Caffeate	[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL503195	10651525	620.41	-4.512	4.576	6.739	6.0	4.0	107.22	6.0	6.0	InChI=1S/C39H56O6/c1-34(2)17-19-39(24-41)20-18-37(5)26(27(39)22-34)9-11-31-35(3)15-14-32(36(4,23-40)30(35)13-16-38(31,37)6)45-33(44)12-8-25-7-10-28(42)29(43)21-25/h7-10,12,21,27,30-32,40-43H,11,13-20,22-24H2,1-6H3/b12-8+/t27-,30+,31+,32-,35-,36-,37+,38+,39+/m0/s1	VEOYEUQHJXNXHF-YIEOTUJOSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)OC(=O)/C=C/c3ccc(c(c3)O)O)[C@@H]2C1)CO
NPC155198	7,8-Seco-Para-Ferruginone	2-[(1S,2S)-2-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)-2,6,6-trimethylcyclohexyl]acetaldehyde	CHEMBL455370	10018666	316.2	-3.62	3.92	4.802	3.0	2.0	57.53	4.0	2.0	InChI=1S/C20H28O3/c1-13(2)14-11-17(23)15(12-16(14)22)20(5)9-6-8-19(3,4)18(20)7-10-21/h10-13,18H,6-9H2,1-5H3/t18-,20+/m0/s1	JCLGBJLXHLKJPT-AZUAARDMSA-N	CC(C)C1=CC(=O)C(=CC1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC=O
NPC155205	Thunberginol C	6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one	CHEMBL69267	10333412	272.07	-3.344	2.513	2.778	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2	WMAITHDYVBQITD-UHFFFAOYSA-N	Oc1ccc(cc1)C1OC(=O)c2c(C1)cc(cc2O)O
NPC155209	Ethyl Rosmarinate	ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate	CHEMBL241613	44437692	388.12	-2.568	1.95	2.616	8.0	4.0	133.52	9.0	2.0	InChI=1S/C20H20O8/c1-2-27-20(26)18(11-13-4-7-15(22)17(24)10-13)28-19(25)8-5-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3/b8-5+/t18-/m1/s1	ROJRNQOAUDCMES-KRZKXXONSA-N	CCOC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
NPC155212	NZGWNOOSBMQEEK-HITAMCHJSA-N	n.a.	n.a.	n.a.	1104.54	-2.798	-0.035	-0.082	24.0	14.0	391.2	12.0	9.0	InChI=1S/C53H84O24/c1-48(2)15-22-21-14-23(57)42-50(4)10-9-28(51(5,20-56)27(50)8-11-53(42,7)52(21,6)13-12-49(22,3)29(16-48)74-44-37(66)30(59)24(58)19-70-44)73-47-41(36(65)35(64)39(75-47)43(68)69)77-46-40(34(63)32(61)26(18-55)72-46)76-45-38(67)33(62)31(60)25(17-54)71-45/h14,22,24-42,44-47,54-56,58-67H,8-13,15-20H2,1-7H3,(H,68,69)/t22-,24+,25+,26+,27+,28-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40+,41+,42+,44-,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1	NZGWNOOSBMQEEK-HITAMCHJSA-N	CC1(C)C[C@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](C1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC155224	SQZLNCJQWPKOOM-SUAFWNPMSA-N	n.a.	n.a.	11210739	364.3	-5.219	4.213	7.807	3.0	1.0	46.53	16.0	1.0	InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19-/t22-/m1/s1	SQZLNCJQWPKOOM-SUAFWNPMSA-N	CCCCCCCCCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O
NPC155226	BYHPCHHJYWIOCE-SLMNSSEUSA-N	n.a.	n.a.	13831005	456.29	-4.956	3.639	4.915	5.0	2.0	68.15	5.0	5.0	InChI=1S/C28H40O5/c1-17(9-10-19-14-20(31-7)13-18(2)22(19)29)15-28-23-25(5)11-8-12-26(25,6)27(23,30)16-21(32-28)24(3,4)33-28/h9,13-14,21,23,29-30H,8,10-12,15-16H2,1-7H3/b17-9-/t21-,23+,25+,26+,27-,28-/m1/s1	BYHPCHHJYWIOCE-SLMNSSEUSA-N	C/C(=C/Cc1cc(cc(C)c1O)OC)/C[C@@]12[C@H]3[C@]4(C)CCC[C@]4(C)[C@]3(C[C@H](C(C)(C)O2)O1)O
NPC155232	6-(4-Methylpent-3-Enyl)Naphthalene-1,4-Dione	6-(4-methylpent-3-enyl)naphthalene-1,4-dione	CHEMBL55858	5318572	240.12	-3.54	3.768	4.457	2.0	2.0	40.46	2.0	2.0	InChI=1S/C16H16O2/c1-11(2)4-3-5-12-6-7-13-14(10-12)16(18)9-8-15(13)17/h4,6-10H,3,5H2,1-2H3	LYCONGPDLAMOQE-UHFFFAOYSA-N	CC(=CCCc1ccc2c(c1)C(=O)C=CC2=O)C
NPC155235	URTSJLZSLJCTDJ-UHFFFAOYSA-N	n.a.	n.a.	5491745	318.07	-3.532	2.112	2.381	7.0	2.0	98.36	3.0	3.0	InChI=1S/C16H14O7/c1-20-13-10-11(18)9-7(17)5-4-6-8(9)23-14(10)16(22-3)12(19)15(13)21-2/h4-6,17,19H,1-3H3	URTSJLZSLJCTDJ-UHFFFAOYSA-N	COc1c2c(=O)c3c(cccc3oc2c(c(c1OC)O)OC)O
NPC155237	NMZBFHDKUAVGLR-MYBUSQPWSA-N	n.a.	n.a.	n.a.	420.14	-2.307	0.822	0.945	9.0	6.0	149.07	6.0	3.0	InChI=1S/C21H24O9/c1-28-15-5-4-11(2-3-12-6-13(23)9-14(24)7-12)8-16(15)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18+,19+,20-,21+/m1/s1	NMZBFHDKUAVGLR-MYBUSQPWSA-N	COc1ccc(/C=C/c2cc(cc(c2)O)O)cc1O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
NPC155246	JFSHUTJDVKUMTJ-SDZSFYDGSA-N	n.a.	n.a.	n.a.	426.39	-6.951	5.582	7.729	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24-,27+,28+,29-,30-/m1/s1	JFSHUTJDVKUMTJ-SDZSFYDGSA-N	CC1(C)CC[C@@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2C1
NPC155251	KIADFIWOKQFFAY-UHFVFFEDSA-N	n.a.	n.a.	21636205	773.19	-3.149	0.577	1.793	19.0	12.0	317.28	11.0	6.0	InChI=1S/C60H98O27/c1-24-34(65)38(69)43(74)50(79-24)86-47-40(71)37(68)29(21-62)81-53(47)87-48-42(73)41(72)45(49(76)77-9)84-54(48)82-32-13-14-57(5)30(58(32,6)23-63)12-15-60(8)31(57)11-10-25-26-18-55(2,3)19-33(56(26,4)16-17-59(25,60)7)83-52-46(35(66)27(64)22-78-52)85-51-44(75)39(70)36(67)28(20-61)80-51/h10,24,26-48,50-54,61-75H,11-23H2,1-9H3/t24-,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51-,52-,53-,54+,56+,57-,58+,59+,60+/m0/s1	KIADFIWOKQFFAY-UHFVFFEDSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)OC)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)C[C@H]([C@]4(C)CC[C@@]32C)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC155253	OZHIKCIPCFAOPM-MZNNUVDVSA-N	n.a.	n.a.	10006762	516.18	-3.902	3.344	4.53	8.0	4.0	133.52	11.0	3.0	InChI=1S/C30H28O8/c1-19(18-38-29(35)16-8-21-7-14-27(34)28(17-21)37-2)3-11-23-26(33)15-12-24(30(23)36)25(32)13-6-20-4-9-22(31)10-5-20/h3-10,12-17,31,33-34,36H,11,18H2,1-2H3/b13-6+,16-8+,19-3-	OZHIKCIPCFAOPM-MZNNUVDVSA-N	C/C(=C/Cc1c(ccc(C(=O)/C=C/c2ccc(cc2)O)c1O)O)/COC(=O)/C=C/c1ccc(c(c1)OC)O
NPC155255	DCGUKHULKAAOPB-HPBIIQPNSA-N	n.a.	n.a.	71722037	474.37	-4.497	4.412	5.107	4.0	3.0	77.76	5.0	4.0	InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25+,28+,29-,30+/m0/s1	DCGUKHULKAAOPB-HPBIIQPNSA-N	C[C@@H](C[C@H]([C@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
NPC155259	HBHVCPGEAYWNOG-OOHAXVOVSA-N	n.a.	n.a.	n.a.	450.12	-3.652	0.537	0.902	11.0	7.0	186.37	3.0	4.0	InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-11(24)6-13(14)31-19(20)8-2-9(22)4-10(23)3-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1	HBHVCPGEAYWNOG-OOHAXVOVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1C(=O)c2c(cc(cc2O[C@@H]1c1cc(cc(c1)O)O)O)O)O)O)O
NPC155263	Heptanoate	heptanoic acid	CHEMBL320358	8094	130.1	-1.862	1.467	2.379	2.0	1.0	37.3	5.0	0.0	InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)	MNWFXJYAOYHMED-UHFFFAOYSA-N	CCCCCCC(=O)O
NPC155264	4,9-Bis(3-Methylbut-2-Enoxy)Furo[3,2-G]Chromen-7-One	4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one	CHEMBL1710181	10043694	354.15	-4.995	4.437	5.916	5.0	0.0	61.81	6.0	3.0	InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3	HJMDOAWWVCOEDW-UHFFFAOYSA-N	CC(=CCOc1c2ccc(=O)oc2c(c2c1cco2)OCC=C(C)C)C
NPC155277	GFMIWSFTWTWABA-LSNQBURNSA-N	n.a.	n.a.	n.a.	382.13	-2.625	0.121	0.745	9.0	6.0	160.82	3.0	3.0	InChI=1S/C18H22O9/c1-6(2)10-4-9(22)12-7(20)3-8(21)13(17(12)26-10)18-16(25)15(24)14(23)11(5-19)27-18/h3-4,6,11,14-16,18-21,23-25H,5H2,1-2H3/t11-,14+,15-,16-,18+/m1/s1	GFMIWSFTWTWABA-LSNQBURNSA-N	CC(C)c1cc(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC15528	CAJDUHQNQRQATN-MAMUBCSZSA-N	n.a.	n.a.	n.a.	728.45	-5.454	4.174	5.772	10.0	2.0	122.14	6.0	5.0	InChI=1S/C42H64O10/c1-11-24(2)39-27(5)17-18-41(52-39)22-32-20-31(51-41)16-15-26(4)38(50-36-21-34(46-9)37(43)30(8)48-36)25(3)13-12-14-29(7)42(45)23-35(47-10)28(6)19-33(42)40(44)49-32/h12-15,17-19,24-25,27,30-39,43,45H,11,16,20-23H2,1-10H3/b13-12+,26-15+,29-14+/t24-,25-,27-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39+,41+,42+/m0/s1	CAJDUHQNQRQATN-MAMUBCSZSA-N	CC[C@H](C)[C@@H]1[C@@H](C)C=C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C(\C)/[C@@]4(C[C@@H](C(=C[C@H]4C(=O)O3)C)OC)O)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)O2)O1
NPC15529	AMPTWLHXXYAHSB-BPVNZESNSA-N	n.a.	n.a.	n.a.	508.23	-5.018	1.783	2.962	10.0	4.0	126.38	1.0	7.0	InChI=1S/C28H28N8O2/c1-33-23(37)27(35(3)25(33)29)13-17-15-9-6-8-12-20(15)32-22(17)28(24(38)34(2)26(30)36(28)4)21(27)18-14-31-19-11-7-5-10-16(18)19/h5-12,14,21,29-32H,13H2,1-4H3/b29-25+,30-26-/t21-,27-,28+/m0/s1	AMPTWLHXXYAHSB-BPVNZESNSA-N	CN1C(=O)[C@@]2(Cc3c4ccccc4[nH]c3[C@]3([C@H]2c2c[nH]c4ccccc24)C(=O)N(C)/C(=N)/N3C)N(C)/C/1=N
NPC155291	BBCILNXOYDORQP-HGQKMWNXSA-N	n.a.	n.a.	11650468	668.44	-7.586	6.231	10.3	5.0	0.0	61.83	8.0	6.0	InChI=1S/C44H60O5/c1-25(2)30-21-29-15-16-37-41(7,8)17-13-19-43(37,11)33(29)23-36(30)49-39-38(48-28(6)46)32-22-31(26(3)4)35(47-27(5)45)24-34(32)44(12)20-14-18-42(9,10)40(39)44/h15-16,21-26,37-40H,13-14,17-20H2,1-12H3/t37-,38-,39-,40-,43+,44+/m0/s1	BBCILNXOYDORQP-HGQKMWNXSA-N	CC(C)c1cc2C=C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O[C@H]1[C@H](c2cc(C(C)C)c(cc2[C@@]2(C)CCCC(C)(C)[C@H]12)OC(=O)C)OC(=O)C
NPC155294	LBMXBLVNGWHBDT-JBJSTPGESA-N	n.a.	n.a.	5317386	523.29	-4.455	3.153	3.118	7.0	0.0	66.46	8.0	8.0	InChI=1S/C31H41NO6/c1-5-32-16-30(17-34-2)12-11-25(36-4)31-21-13-20-22(35-3)14-19(23(15-24(30)31)37-29(31)32)26(21)27(20)38-28(33)18-9-7-6-8-10-18/h6-10,15,19-23,25-27,29H,5,11-14,16-17H2,1-4H3/t19?,20?,21?,22-,23?,25?,26?,27?,29?,30-,31?/m0/s1	LBMXBLVNGWHBDT-JBJSTPGESA-N	CCN1C[C@@]2(CCC(C34C5CC6[C@H](CC(C(C=C23)OC14)C5C6OC(=O)c1ccccc1)OC)OC)COC
NPC155296	JDRBSYXWWIUQCB-OIDHKYIRSA-N	n.a.	n.a.	n.a.	506.54	-7.904	7.228	13.85	1.0	0.0	9.23	28.0	0.0	InChI=1S/C35H70O/c1-7-8-9-10-11-12-13-14-15-18-21-24-33(4)28-30-36-29-23-20-17-16-19-22-25-34(5)31-35(6)27-26-32(2)3/h28,32,34-35H,7-27,29-31H2,1-6H3/t34-,35+/m0/s1	JDRBSYXWWIUQCB-OIDHKYIRSA-N	CCCCCCCCCCCCCC(=CCOCCCCCCCC[C@H](C)C[C@H](C)CCC(C)C)C
NPC155297	LPLVUJXQOOQHMX-UHFFFAOYSA-N	n.a.	n.a.	3495	822.4	-3.315	2.484	2.797	16.0	8.0	267.04	7.0	7.0	InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)	LPLVUJXQOOQHMX-UHFFFAOYSA-N	CC1(C)C2CCC3(C)C(C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)C2(C)CCC1OC1C(C(C(C(C(=O)O)O1)O)O)OC1C(C(C(C(C(=O)O)O1)O)O)O
NPC15530	WHIDYDIXOICTAN-FMNPBKIESA-N	n.a.	n.a.	101428533	592.26	-5.549	3.141	5.841	8.0	0.0	72.45	2.0	9.0	InChI=1S/C36H36N2O6/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-22-7-10-29(40-3)30(17-22)42-25-8-5-21(6-9-25)16-28-34-24(12-14-38(28,2)39)19-33(41-4)35(43-31)36(34)44-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-,38?/m0/s1	WHIDYDIXOICTAN-FMNPBKIESA-N	CN1CCc2cc3c4cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1(=O)C)cc(c(c2O4)O3)OC)OC
NPC155305	BAHUBXAYVOCLNA-PWZGUCPHSA-N	n.a.	n.a.	10248936	246.17	-1.41	1.824	1.128	3.0	0.0	23.55	0.0	4.0	InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18+/m1/s1	BAHUBXAYVOCLNA-PWZGUCPHSA-N	C/C=C(/C)\C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H](C(C)(C)O)O
NPC155309	SBPPUWCOLBWYPO-BSTKLLGTSA-N	n.a.	n.a.	11972436	494.14	-3.59	0.867	0.719	12.0	4.0	166.51	7.0	4.0	InChI=1S/C23H26O12/c1-29-11-5-9-10(6-12(11)34-23-20(28)19(27)18(26)15(8-24)35-23)33-13-7-14(30-2)21(31-3)22(32-4)16(13)17(9)25/h5-7,15,18-20,23-24,26-28H,8H2,1-4H3/t15-,18-,19+,20-,23-/m1/s1	SBPPUWCOLBWYPO-BSTKLLGTSA-N	COc1cc2c(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)oc1cc(c(c(c1c2=O)OC)OC)OC
NPC155312	NOORESDHJXLGAO-AATRIKPKSA-N	n.a.	n.a.	5366075	208.15	-2.576	1.967	2.491	2.0	0.0	34.14	2.0	1.0	InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+	NOORESDHJXLGAO-AATRIKPKSA-N	C/C=C/C(=O)C1=C(C)C(CCC1(C)C)O
NPC155319	Labda-7,14-Dien-13(R)-Ol-3-O-Acetyl-Alpha-L-Rhamnopyranoside	[(2S,3R,4R,5S,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate	CHEMBL532590	44576000	478.33	-5.082	3.968	4.99	6.0	2.0	85.22	8.0	3.0	InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)24(33-19(4)29)22(30)18(3)32-25)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22-,23+,24+,25-,27-,28+/m0/s1	WWGDINVWMUFHKK-KHBQPQIGSA-N	C=C[C@@](C)(CC[C@H]1C(=CC[C@H]2C(C)(C)CCC[C@]12C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)OC(=O)C)O
NPC155329	OVMSOCFBDVBLFW-SSXYINQQSA-N	n.a.	CHEMBL1590876	9938327	586.24	-4.399	1.731	2.039	11.0	3.0	165.89	7.0	5.0	InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20+,21+,23+,24?,26-,29+,30-,31+/m0/s1	OVMSOCFBDVBLFW-SSXYINQQSA-N	CC1=C2[C@H](C(=O)[C@]3(C)[C@@H](C[C@@H]4[C@@](CO4)(C3[C@@H]([C@](C[C@@H]1O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C
NPC155336	YVBSPMSUQXSTRZ-UHFFFAOYSA-N	n.a.	n.a.	5320358	322.08	-5.377	3.2	4.054	5.0	0.0	61.81	3.0	4.0	InChI=1S/C19H14O5/c1-21-12-5-3-4-11(10-12)17-19(22-2)16(20)14-6-7-15-13(8-9-23-15)18(14)24-17/h3-10H,1-2H3	YVBSPMSUQXSTRZ-UHFFFAOYSA-N	COc1cccc(c1)c1c(c(=O)c2ccc3c(cco3)c2o1)OC
NPC155338	DMMQXURQRMNSBM-SWDBHPRBSA-N	n.a.	n.a.	5384942	324.14	-5.988	3.699	4.235	4.0	0.0	36.92	3.0	4.0	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19?/m0/s1	DMMQXURQRMNSBM-SWDBHPRBSA-N	C/C=C/c1cc2[C@H](C)C(c3ccc4c(c3)OCO4)Oc2c(c1)OC
NPC15535	FFERRNKFKPTEJW-MNOVXSKESA-N	n.a.	n.a.	24800367	228.14	-1.318	0.18	1.024	4.0	3.0	77.76	7.0	0.0	InChI=1S/C12H20O4/c1-2-3-5-10(13)8-9-11(14)6-4-7-12(15)16/h10-11,13-14H,2-7H2,1H3,(H,15,16)/t10-,11+/m1/s1	FFERRNKFKPTEJW-MNOVXSKESA-N	CCCC[C@H](C#C[C@H](CCCC(=O)O)O)O
NPC155350	OURDZMSSMGUMKR-CQSZACIVSA-N	n.a.	n.a.	12332293	162.14	-3.699	2.758	3.459	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2/t14-/m1/s1	OURDZMSSMGUMKR-CQSZACIVSA-N	c1ccc2c(c1)c1CCN3CCCC[C@@H]3c1[nH]2
NPC155369	KRTGJZMJJVEKRX-UHFFFAOYSA-N	n.a.	n.a.	146323	105.07	-2.588	2.291	2.437	0.0	0.0	0.0	1.0	1.0	InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h3-7H,1-2H2	KRTGJZMJJVEKRX-UHFFFAOYSA-N	[CH2]Cc1ccccc1
NPC15538	Keracyanin Chloride	(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride	CHEMBL592218	29231	594.16	-2.796	0.055	0.096	15.0	9.0	253.35	6.0	5.0	InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1	ADZHXBNWNZIHIX-XYGAWYNKSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc4c(cc(cc4[o+]c3c3ccc(c(c3)[O-])O)O)O)O2)O)O)O)O1)O)O)O.Cl
NPC155386	TYDDWHVJHGIJCW-RMKNXTFCSA-N	n.a.	n.a.	5362854	152.12	-1.483	1.517	1.475	1.0	1.0	20.23	4.0	0.0	InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3/b9-6+	TYDDWHVJHGIJCW-RMKNXTFCSA-N	C=C/C(=C/CC(C(=C)C)O)/C
NPC155392	Brazilin	(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol	CHEMBL598951	73384	286.08	-3.405	1.816	2.129	5.0	4.0	90.15	0.0	4.0	InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1	UWHUTZOCTZJUKC-JKSUJKDBSA-N	c1cc2c(cc1O)OC[C@@]1(Cc3cc(c(cc3[C@H]21)O)O)O
NPC155393	2-Allylphenol	2-prop-2-enylphenol	CHEMBL1229950	15624	134.07	-1.8	2.468	2.574	1.0	1.0	20.23	2.0	1.0	InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2	QIRNGVVZBINFMX-UHFFFAOYSA-N	C=CCc1ccccc1O
NPC155424	NYWHIGQIORRJMF-UPGAAKEKSA-N	n.a.	n.a.	101921675	662.4	-4.105	3.491	3.971	10.0	5.0	162.98	6.0	6.0	InChI=1S/C37H58O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,21-28,30,38-41H,9-19H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1	NYWHIGQIORRJMF-UPGAAKEKSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O3)O)O)O)[C@@H]2C1)C(=O)O
NPC15543	Kazinol J	5-[3-(4-hydroxy-2-methoxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol	CHEMBL464845	21637732	410.25	-3.567	4.277	7.021	4.0	3.0	69.92	9.0	2.0	InChI=1S/C26H34O4/c1-17(2)9-13-22-20(15-24(28)26(29)23(22)14-10-18(3)4)8-6-7-19-11-12-21(27)16-25(19)30-5/h9-12,15-16,27-29H,6-8,13-14H2,1-5H3	BUWRWZUUCOLPSX-UHFFFAOYSA-N	COc1cc(O)ccc1CCCc1cc(O)c(c(c1CC=C(C)C)CC=C(C)C)O
NPC155442	Actinodaphnine	n.a.	CHEMBL518088	160502	311.12	-2.107	2.628	1.69	5.0	2.0	59.95	1.0	5.0	InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1	VYJUHRAQPIBWNV-LBPRGKRZSA-N	COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CCN1
NPC155457	3-Methylbut-3-Enyl-Beta-D-Glucopyranose	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbut-3-enoxy)oxane-3,4,5-triol	CHEMBL388607	14239302	248.13	-0.134	-0.707	-0.274	6.0	4.0	99.38	5.0	1.0	InChI=1S/C11H20O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h7-15H,1,3-5H2,2H3/t7-,8-,9+,10-,11-/m1/s1	XJEVPMIXWZHRML-KAMPLNKDSA-N	OC[C@H]1O[C@@H](OCCC(=C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC155461	PRWSVPQHBZCZSH-VBYALHQYSA-N	n.a.	n.a.	n.a.	306.26	-2.287	4.041	4.9	2.0	2.0	40.46	2.0	3.0	InChI=1S/C20H34O2/c1-18(2)9-5-10-20(4)15-8-11-19(3,17(22)13-21)12-14(15)6-7-16(18)20/h6,15-17,21-22H,5,7-13H2,1-4H3/t15-,16-,17+,19-,20+/m0/s1	PRWSVPQHBZCZSH-VBYALHQYSA-N	CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(CC3=CC[C@@H]12)[C@@H](CO)O
NPC155465	NEUWPSXOYGGGFO-UHFFFAOYSA-N	n.a.	n.a.	5377569	260.1	-4.398	3.219	3.121	4.0	1.0	59.67	3.0	2.0	InChI=1S/C15H16O4/c1-5-15(2,3)10-6-9-7-13(18-4)11(16)8-12(9)19-14(10)17/h5-8,16H,1H2,2-4H3	NEUWPSXOYGGGFO-UHFFFAOYSA-N	C=CC(C)(C)c1cc2cc(c(cc2oc1=O)O)OC
NPC155468	GVEJRCQMQPVFDI-GRQPYNRXSA-N	n.a.	n.a.	101670822	863.52	-3.55	4.04	5.652	12.0	3.0	153.45	24.0	7.0	InChI=1S/C50H73NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h9-10,12-13,15-16,22-24,26-27,34-36,38-45,52,54,56H,7-8,11,14,17-21,25,28-32H2,1-6H3/b10-9+,13-12+,16-15+/t34-,35-,36+,38-,39+,40+,41-,42-,43+,44-,45+,47+,48-,49+,50-/m1/s1	GVEJRCQMQPVFDI-GRQPYNRXSA-N	CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)[C@]23[C@H](C[C@H]([C@]4(CN(CC)[C@@H]3[C@@H]1[C@@H]([C@@H]24)OC)COC)O)OC
NPC155470	JZCRGJSEBZCNAR-AJXUQBSVSA-N	n.a.	n.a.	11502215	362.14	-2.507	1.938	1.919	7.0	2.0	102.29	8.0	2.0	InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)/t12-,13+,14-,15+,16-,17+,18+,19-/m0/s1	JZCRGJSEBZCNAR-AJXUQBSVSA-N	CC[C@H](C[C@H]1CC[C@@H]([C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)O)O2)O1)O
NPC155474	RRLSZRJXBFELBU-UHFFFAOYSA-N	n.a.	n.a.	5320216	576.23	-8.818	3.56	6.779	8.0	1.0	79.77	3.0	9.0	InChI=1S/C35H32N2O6/c1-38-26-9-6-20-15-25-30-22(11-13-37-25)18-29-33(34(30)40-3)43-35-31-21(17-28(39-2)32(35)42-29)10-12-36-24(31)14-19-4-7-23(8-5-19)41-27(26)16-20/h4-9,16-18,24,36H,10-15H2,1-3H3	RRLSZRJXBFELBU-UHFFFAOYSA-N	COc1ccc2CC3=NCCc4cc5c(c(c34)OC)Oc3c4c(CCNC4Cc4ccc(cc4)Oc1c2)cc(c3O5)OC
NPC155477	VXKGRYVCJKAYFC-IHEPTZRRSA-N	n.a.	n.a.	10670883	520.34	-3.32	1.641	2.771	7.0	6.0	138.45	2.0	5.0	InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,29H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1	VXKGRYVCJKAYFC-IHEPTZRRSA-N	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]45C[C@H](CC[C@]4(C)[C@]3(CC[C@]12C)OO5)O
NPC155481	HTVILJWNNLIWMP-HOFZUOGSSA-N	n.a.	n.a.	n.a.	329.27	-3.11	3.96	4.217	2.0	1.0	29.1	2.0	4.0	InChI=1S/C22H35NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13-14,17-20,23H,5-12H2,1-4H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1	HTVILJWNNLIWMP-HOFZUOGSSA-N	C[C@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)NC
NPC155486	NNGGKPPIYXIFNV-QGAQFHMBSA-N	n.a.	n.a.	n.a.	1236.61	-2.634	1.167	0.903	27.0	16.0	433.05	14.0	10.0	InChI=1S/C59H96O27/c1-23-33(64)37(68)42(73)49(78-23)85-46-39(70)36(67)28(20-61)80-52(46)86-47-41(72)40(71)44(48(75)76)83-53(47)81-31-12-13-56(5)29(57(31,6)22-62)11-14-59(8)30(56)10-9-24-25-17-54(2,3)18-32(55(25,4)15-16-58(24,59)7)82-51-45(34(65)26(63)21-77-51)84-50-43(74)38(69)35(66)27(19-60)79-50/h9,23,25-47,49-53,60-74H,10-22H2,1-8H3,(H,75,76)/t23-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-,40-,41-,42+,43+,44-,45+,46+,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1	NNGGKPPIYXIFNV-QGAQFHMBSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)C[C@H]([C@]4(C)CC[C@@]32C)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@@]1(C)CO)O)O)O)O)O)O)O
NPC155490	IJQUDJBAKAHEBK-MACDHYSWSA-N	n.a.	n.a.	n.a.	756.21	-3.569	-0.528	-0.598	20.0	12.0	328.35	9.0	6.0	InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(47-10)49-13-6-14(36)18-15(7-13)50-29(30(22(18)40)53-33-28(46)25(43)21(39)17(9-35)52-33)11-2-4-12(5-3-11)48-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16-,17+,19-,20-,21+,23+,24+,25-,26+,27-,28+,31-,32-,33-/m0/s1	IJQUDJBAKAHEBK-MACDHYSWSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)c(c2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC155498	2-(1H-Imidazol-5-Yl)-N,N-Dimethylethanamine	2-(1H-imidazol-5-yl)-N,N-dimethylethanamine	CHEMBL12704	12656	139.11	0.924	-0.391	0.14	3.0	1.0	31.92	3.0	1.0	InChI=1S/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)	ZJDIMSMQXMWMCF-UHFFFAOYSA-N	CN(C)CCc1cnc[nH]1
NPC155500	XHALVRQBZGZHFE-PFWMLDTASA-N	n.a.	n.a.	10970786	374.1	-2.337	1.529	2.197	8.0	4.0	133.52	8.0	2.0	InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m0/s1	XHALVRQBZGZHFE-PFWMLDTASA-N	COC(=O)[C@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
NPC155505	WXUAQHNMJWJLTG-VKHMYHEASA-N	n.a.	n.a.	6950476	132.04	0.126	2.383	0.038	4.0	2.0	74.6	3.0	0.0	InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1	WXUAQHNMJWJLTG-VKHMYHEASA-N	C[C@@H](CC(=O)O)C(=O)O
NPC15551	Longipedlactone D	n.a.	CHEMBL1077100	11569508	494.27	-4.859	2.927	5.079	6.0	1.0	85.36	2.0	6.0	InChI=1S/C30H38O6/c1-16-7-8-21(34-25(16)32)18(3)19-11-13-28(6)20(17(19)2)15-29(33)23(28)10-9-22-27(4,5)35-24(31)12-14-30(22)26(29)36-30/h7,11-12,14,18,20-23,26,33H,2,8-10,13,15H2,1,3-6H3/t18-,20+,21-,22+,23+,26-,28-,29-,30+/m1/s1	GQHIKDRJYUFCEK-JMZFCEMOSA-N	CC1=CC[C@H]([C@H](C)C2=CC[C@]3(C)[C@@H](C[C@]4([C@H]3CC[C@H]3C(C)(C)OC(=O)C=C[C@]53[C@@H]4O5)O)C2=C)OC1=O
NPC155525	HGBGRHUFMIOHAP-QAJMKMLOSA-N	n.a.	n.a.	102469980	650.15	-2.912	0.712	1.669	17.0	8.0	260.59	12.0	4.0	InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3/t20-,23-,24+,26-,29-/m1/s1	HGBGRHUFMIOHAP-QAJMKMLOSA-N	COc1cc(cc(c1OC)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC155531	Rel-1Beta,3Alpha-Diacetoxy-12Beta,25-Dihydroxy-(20S,24R)-Epoxydammarane	[(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1-acetyloxy-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate	CHEMBL455074	11444566	576.4	-4.692	4.453	4.91	7.0	2.0	102.29	6.0	5.0	InChI=1S/C34H56O7/c1-19(35)39-26-18-27(40-20(2)36)34(10)23(29(26,3)4)12-15-31(7)24(34)17-22(37)28-21(11-14-32(28,31)8)33(9)16-13-25(41-33)30(5,6)38/h21-28,37-38H,11-18H2,1-10H3/t21-,22+,23-,24-,25+,26+,27+,28-,31+,32+,33-,34-/m0/s1	WSLDSLPNFRQNCB-AYJXGDQBSA-N	CC(=O)O[C@@H]1C[C@@H](OC(=O)C)C([C@H]2[C@@]1(C)[C@H]1C[C@@H](O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]3[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)C
NPC155539	DDHBCBRLTQJJBD-WLWNZRTJSA-N	n.a.	n.a.	n.a.	406.2	-3.006	1.037	2.653	7.0	0.0	95.97	8.0	2.0	InChI=1S/C22H30O7/c1-7-12(2)19(24)29-17-9-8-14-10-16(23)15(13(3)20(25)27-5)11-22(14,4)18(17)21(26)28-6/h7,11,13-14,17-18H,8-10H2,1-6H3/b12-7-/t13-,14-,17+,18-,22+/m0/s1	DDHBCBRLTQJJBD-WLWNZRTJSA-N	C/C=C(/C)\C(=O)O[C@@H]1CC[C@H]2CC(=O)C(=C[C@@]2(C)[C@@H]1C(=O)OC)[C@H](C)C(=O)OC
NPC155543	DSNLWAKLGZAYFK-VEHNERKYSA-N	n.a.	n.a.	101630935	414.39	-6.827	5.062	7.02	1.0	1.0	20.23	3.0	4.0	InChI=1S/C29H50O/c1-20(2)21-11-12-29(8)24(27(21,6)17-18-30)10-9-22-23-19-25(3,4)13-14-26(23,5)15-16-28(22,29)7/h20-21,24,30H,9-19H2,1-8H3/t21-,24+,26+,27-,28+,29+/m0/s1	DSNLWAKLGZAYFK-VEHNERKYSA-N	CC(C)[C@@H]1CC[C@]2(C)[C@H](CCC3=C4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCO
NPC155552	Galbanic Acid	3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid	CHEMBL1078509	7082474	398.21	-4.512	3.911	5.163	5.0	1.0	76.74	6.0	3.0	InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1	CVWWNYPTZYQCSE-YFBXQHAESA-N	OC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C
NPC155587	Argolide	(3aS,6E,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione	CHEMBL2380796	14466572	248.14	-2.903	2.076	2.651	3.0	0.0	43.37	0.0	2.0	InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10,12,14H,3-4,6-8H2,1-2H3/b9-5+/t10-,12+,14-/m1/s1	WBBCIKNHTYTDRA-YYYMEZEWSA-N	C/C/1=C\CC(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C(=C)C(=O)O2
NPC155592	VBICKXHEKHSIBG-HXUWFJFHSA-N	n.a.	n.a.	15560611	358.31	-5.599	3.888	6.824	4.0	2.0	66.76	20.0	0.0	InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1	VBICKXHEKHSIBG-HXUWFJFHSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O
NPC1556	MUVGVMUWMAGNSY-NRAMRBJXSA-N	n.a.	n.a.	71605850	382.19	-3.406	2.676	2.556	6.0	1.0	67.87	5.0	4.0	InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1	MUVGVMUWMAGNSY-NRAMRBJXSA-N	C=C[C@@H]1CN2CC[C@]3(c4ccccc4N=C3O)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC155608	DZCDYYFHKCFANT-VQTJZKNGSA-N	n.a.	n.a.	44520143	388.12	-3.725	0.463	0.352	8.0	1.0	108.36	1.0	5.0	InChI=1S/C20H20O8/c1-9-12(8-21)13-5-7-26-19(24)20(13)14(27-9)3-2-11-10-4-6-25-17(22)15(10)18(23)28-16(11)20/h2,8-9,14,16,18,23H,3-7H2,1H3/t9-,14-,16-,18-,20+/m0/s1	DZCDYYFHKCFANT-VQTJZKNGSA-N	C[C@H]1C(=C2CCOC(=O)[C@]32[C@H](CC=C2C4=C(C(=O)OCC4)[C@@H](O)O[C@H]32)O1)C=O
NPC155612	ADHNUPOJJCKWRT-UHFFFAOYSA-N	n.a.	n.a.	154212	280.24	-5.1	3.665	6.578	2.0	1.0	37.3	14.0	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)	ADHNUPOJJCKWRT-UHFFFAOYSA-N	CCCCCCCCCCCCCC=CC=CC(=O)O
NPC155620	NULDUMWEBSEHPR-QZGPLKIZSA-N	n.a.	n.a.	n.a.	208.15	-2.333	2.531	1.878	2.0	1.0	37.3	1.0	2.0	InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17+,19+,20-,23+/m1/s1	NULDUMWEBSEHPR-QZGPLKIZSA-N	COc1cc(c2c(c1)oc(c1ccc(c(c1)OC)O)c(c2=O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
NPC155631	CEAZRRDELHUEMR-CAMVTXANSA-N	n.a.	n.a.	72395	477.32	-0.97	-0.658	-1.878	12.0	11.0	199.73	7.0	3.0	InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1	CEAZRRDELHUEMR-CAMVTXANSA-N	C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H](C[C@H]([C@@H]([C@H]1O)O[C@@H]1[C@@H]([C@H]([C@](C)(CO1)O)NC)O)N)N)N)NC
NPC155637	QOMDDBWJPPDIMF-ZIMFZOFTSA-N	n.a.	n.a.	11968769	1208.62	-3.255	1.004	1.702	26.0	14.0	393.98	17.0	10.0	InChI=1S/C58H96O26/c1-22(21-74-51-43(68)41(66)38(63)33(19-59)79-51)11-16-58(73-8)23(2)35-32(84-58)18-31-29-10-9-27-17-28(12-14-56(27,6)30(29)13-15-57(31,35)7)78-55-50(83-53-45(70)40(65)37(62)25(4)76-53)47(72)49(34(20-60)80-55)82-54-46(71)42(67)48(26(5)77-54)81-52-44(69)39(64)36(61)24(3)75-52/h9,22-26,28-55,59-72H,10-21H2,1-8H3/t22?,23?,24-,25-,26-,28?,29?,30?,31?,32?,33+,34+,35?,36+,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55+,56?,57?,58?/m0/s1	QOMDDBWJPPDIMF-ZIMFZOFTSA-N	CC(CCC1(C(C)C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](C)O2)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC15564	FYGDTMLNYKFZSV-ZWSAEMDYSA-N	n.a.	n.a.	5287993	504.17	-0.415	-3.793	-3.134	16.0	11.0	268.68	7.0	3.0	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1	FYGDTMLNYKFZSV-ZWSAEMDYSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)OC([C@@H]([C@H]1O)O)O)O)O)O)O
NPC155640	Isoglycyrol	n.a.	CHEMBL495063	124050	366.11	-5.217	3.776	5.232	6.0	1.0	82.04	1.0	5.0	InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3	CFWLRXJPRRCJTI-UHFFFAOYSA-N	COc1c2CCC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C
NPC155655	MFMPSELEYVMDRG-QLXYJTPWSA-N	n.a.	n.a.	101674069	292.17	-3.665	2.506	3.001	4.0	0.0	52.6	2.0	3.0	InChI=1S/C17H24O4/c1-9-5-6-13(20-11(3)18)17(4)8-7-12-10(2)16(19)21-15(12)14(9)17/h10,12-13,15H,5-8H2,1-4H3/t10-,12-,13-,15-,17-/m0/s1	MFMPSELEYVMDRG-QLXYJTPWSA-N	CC1=C2[C@@H]3[C@@H](CC[C@@]2(C)[C@H](CC1)OC(=O)C)[C@H](C)C(=O)O3
NPC15566	Imidazole Acetic Acid	2-(1H-imidazol-5-yl)acetic acid	CHEMBL784	96215;28305488	126.04	0.458	-1.493	-1.233	4.0	2.0	65.98	2.0	1.0	InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	OC(=O)Cc1cnc[nH]1
NPC155668	MBYZAAPXFQUZRM-AWFZETLFSA-N	n.a.	n.a.	n.a.	1006.27	-3.283	1.541	2.891	23.0	10.0	349.72	18.0	7.0	InChI=1S/C29H50O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h19,21-25,30H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1	MBYZAAPXFQUZRM-AWFZETLFSA-N	CC(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C)C(=C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCO
NPC155674	XTDALQSFSCVEQQ-KTMPLQFOSA-N	n.a.	n.a.	n.a.	714.27	-3.838	2.93	5.002	12.0	1.0	160.96	13.0	6.0	InChI=1S/C40H42O12/c1-23(41)47-30-32(51-36(45)27-20-14-9-15-21-27)38(5)31(50-35(44)26-18-12-8-13-19-26)29(49-34(43)25-16-10-7-11-17-25)28-22-40(38,52-37(28,3)4)39(6,46)33(30)48-24(2)42/h7-21,28-33,46H,22H2,1-6H3/t28-,29-,30-,31-,32-,33-,38+,39-,40+/m0/s1	XTDALQSFSCVEQQ-KTMPLQFOSA-N	CC(=O)O[C@H]1[C@@H]([C@@]2(C)[C@H]([C@H]([C@@H]3C[C@@]2([C@](C)([C@H]1OC(=O)C)O)OC3(C)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
NPC155677	KDQKVXOSQODEFX-LRTXVNGKSA-N	n.a.	n.a.	11671419	572.42	-7.21	6.098	8.31	3.0	1.0	46.53	4.0	6.0	InChI=1S/C39H56O3/c1-34(2)21-22-36(5)23-24-38(7)28(29(36)25-34)14-15-31-37(6)19-18-32(35(3,4)30(37)17-20-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,25,28,30-32,40H,14-15,17-24H2,1-8H3/b16-11-/t28-,30+,31-,32+,36-,37+,38-,39-/m1/s1	KDQKVXOSQODEFX-LRTXVNGKSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C\c3ccc(cc3)O)C2=C1
NPC155680	LJZPVWKMAYDYAS-BNSBUQAESA-N	n.a.	n.a.	100805379	569.23	-2.981	1.397	3.792	11.0	6.0	169.38	6.0	5.0	InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17+,19+,20-,24+,25+,30-/m1/s1	LJZPVWKMAYDYAS-BNSBUQAESA-N	CC[C@]1(C[C@@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O[C@@H]1C[C@@H]([C@H]([C@@H](C)O1)O)N(C)C)O
NPC155683	YBGLCEKFZBMXSA-BRVCPTFNSA-N	n.a.	n.a.	n.a.	426.2	-4.327	2.276	3.43	6.0	1.0	97.74	10.0	2.0	InChI=1S/C25H30O6/c1-15(17(3)26)9-8-10-16(2)24(30)31-14-25(4,5)13-20-21(27)18-11-6-7-12-19(18)22(28)23(20)29/h6-7,10-12,17,26,29H,1,8-9,13-14H2,2-5H3/b16-10+/t17-/m1/s1	YBGLCEKFZBMXSA-BRVCPTFNSA-N	C=C(CC/C=C(\C)/C(=O)OCC(C)(C)CC1=C(C(=O)c2ccccc2C1=O)O)[C@@H](C)O
NPC155686	Altersolanol A	(1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione	CHEMBL512054	89644	336.08	-2.579	0.553	1.309	8.0	6.0	147.68	1.0	3.0	InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1	VSMBLBOUQJNJIL-JJXSEGSLSA-N	COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O
NPC155690	CCOGMNXJHQYPKW-YGZRBXPVSA-N	n.a.	n.a.	14335237	266.15	-2.386	1.245	1.24	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-13,16-17H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13-,15-/m0/s1	CCOGMNXJHQYPKW-YGZRBXPVSA-N	C=C1CC[C@H]([C@]2(C)C[C@@H]([C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12)O)O
NPC155714	GIDLUUBFEBRYSA-RMKNXTFCSA-N	n.a.	n.a.	5321055	200.08	-3.362	2.907	2.669	2.0	1.0	33.37	3.0	1.0	InChI=1S/C13H12O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h6,8-10,12,14H,5,7,11H2/b9-6+	GIDLUUBFEBRYSA-RMKNXTFCSA-N	C(#CCCCO)C#C/C=C/c1ccco1
NPC155717	AXTPGRJJIGEOOY-UHFFFAOYSA-N	n.a.	n.a.	121738	228.21	-5.139	4.572	5.399	2.0	0.0	26.3	11.0	0.0	InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3	AXTPGRJJIGEOOY-UHFFFAOYSA-N	CCCCCCCCCC(=O)OCC(C)C
NPC155718	NWZIYQNUCXUJJJ-UHFFFAOYSA-N	n.a.	n.a.	20534	124.09	-3.129	3.4	3.268	1.0	0.0	13.14	3.0	1.0	InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3	NWZIYQNUCXUJJJ-UHFFFAOYSA-N	CCCCc1ccco1
NPC155723	HHEOZJCKMANJQV-UHFFFAOYSA-N	n.a.	n.a.	625708	436.19	-4.13	3.79	5.185	6.0	3.0	96.22	1.0	6.0	InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3	HHEOZJCKMANJQV-UHFFFAOYSA-N	COc1c2CN3CCC4(c2cc2c1OCO2)C3CC(C1C4O1)O
NPC15573	1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid	2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid	CHEMBL149177	98285;3288669	216.09	-2.244	0.929	-0.936	4.0	3.0	65.12	1.0	3.0	InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)	FSNCEEGOMTYXKY-UHFFFAOYSA-N	OC(=O)C1NCc2c(C1)c1ccccc1[nH]2
NPC155732	UCVQFAPCJAFZOC-UHFFFAOYSA-N	n.a.	n.a.	148050	1200.67	-4.632	4.603	3.24	23.0	6.0	278.29	14.0	11.0	InChI=1S/C61H100O23/c1-28-49(65)56(70-12)50(66)57(76-28)81-53-31(4)74-48(24-42(53)68-10)79-52-30(3)72-45(22-40(52)63)78-51-29(2)73-46(23-41(51)64)80-54-33(6)82-60(26-44(54)69-11)27-71-43-25-47(75-32(5)55(43)83-84-60)77-34(7)61(67)20-17-39-37-14-13-35-21-36(62)15-18-58(35,8)38(37)16-19-59(39,61)9/h13,28-34,36-57,62-67H,14-27H2,1-12H3	UCVQFAPCJAFZOC-UHFFFAOYSA-N	CC1C(C(C(C(O1)OC1C(C)OC(CC1OC)OC1C(C)OC(CC1O)OC1C(C)OC(CC1O)OC1C(C)OC2(CC1OC)COC1CC(OC(C)C1OO2)OC(C)C1(CCC2C3CC=C4CC(CCC4(C)C3CCC12C)O)O)O)OC)O
NPC155735	SYGLXKHSDQIUFZ-NBMRYCAZSA-N	n.a.	n.a.	70697961	331.14	-3.438	1.249	1.351	6.0	1.0	68.23	2.0	5.0	InChI=1S/C18H21NO5/c1-10(20)24-13-2-3-16-18(17(13)21)4-5-19(16)8-11-6-14-15(7-12(11)18)23-9-22-14/h6-7,13,16-17,21H,2-5,8-9H2,1H3/t13-,16+,17-,18-/m0/s1	SYGLXKHSDQIUFZ-NBMRYCAZSA-N	CC(=O)O[C@H]1CC[C@@H]2[C@@]3(CCN2Cc2cc4c(cc32)OCO4)[C@H]1O
NPC155737	UMEWJZYFUGSCTJ-UHFFFAOYSA-N	n.a.	n.a.	n.a.	320.13	-2.845	1.186	1.322	6.0	1.0	82.06	3.0	3.0	InChI=1S/C14H11NO2/c1-8-5-6-15-13-12(8)11-7-9(17-2)3-4-10(11)14(13)16/h3-7H,1-2H3	UMEWJZYFUGSCTJ-UHFFFAOYSA-N	Cc1ccnc2c1-c1cc(ccc1C2=O)OC
NPC155750	IDVZSGFQQMFFSF-UHFFFAOYSA-N	n.a.	n.a.	5320804	324.14	-4.799	3.523	4.108	4.0	1.0	63.6	3.0	3.0	InChI=1S/C20H20O4/c1-12(2)5-4-9-20(3)10-8-15-17(22)14-7-6-13(21)11-16(14)18(23)19(15)24-20/h5-8,10-11,21H,4,9H2,1-3H3	IDVZSGFQQMFFSF-UHFFFAOYSA-N	CC(=CCCC1(C)C=CC2=C(C(=O)c3cc(ccc3C2=O)O)O1)C
NPC155752	OLMFRLBQWIPVRA-WQWUPVHOSA-N	n.a.	n.a.	n.a.	452.17	-3.957	0.017	0.713	10.0	3.0	156.66	2.0	5.0	InChI=1S/C22H28O10/c1-8-5-12(24)14(25)19(4)11(8)6-13-20-7-30-22(29,18(19)20)16(31-10(3)23)9(2)21(20,28)15(26)17(27)32-13/h5,9,11,13-16,18,25-26,28-29H,6-7H2,1-4H3/t9-,11-,13+,14+,15-,16+,18+,19+,20+,21-,22-/m0/s1	OLMFRLBQWIPVRA-WQWUPVHOSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]([C@H](C)[C@@]4([C@H](C(=O)O1)O)O)OC(=O)C)([C@H]23)O)O
NPC155753	RZUFSJCGGIKYGP-UTUZZDLOSA-N	n.a.	n.a.	44521561	343.21	-4.524	4.268	4.75	4.0	1.0	47.56	11.0	2.0	InChI=1S/C21H29NO3/c1-3-17(2)15-22-21(23)11-9-7-5-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h8-14,17H,3-7,15-16H2,1-2H3,(H,22,23)/b10-8+,11-9+/t17-/m1/s1	RZUFSJCGGIKYGP-UTUZZDLOSA-N	CC[C@@H](C)CN=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)O
NPC155754	Catiguanin A	methyl 2-[(2R,3R,12R)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate	CHEMBL412194	24762915	482.12	-4.326	1.505	2.261	10.0	6.0	166.14	4.0	5.0	InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19-,24-/m1/s1	XECJBJHITROSPL-UCKKVMSCSA-N	COC(=O)C[C@@H]1c2cc(c(cc2Oc2cc(c3C[C@H]([C@@H](c4ccc(c(c4)O)O)Oc3c12)O)O)O)O
NPC155762	IITMKAZDNIJALN-ROYJILHXSA-N	n.a.	n.a.	10928366	442.38	-5.843	5.394	6.128	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H50O2/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24(31)30(29,8)32)26(23,4)16-18-27(21,28)5/h19-23,32H,9-18H2,1-8H3/t20-,21-,22+,23+,25-,26+,27+,28-,29+,30-/m1/s1	IITMKAZDNIJALN-ROYJILHXSA-N	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@]4(C)O)[C@]3(C)CC[C@@]21C
NPC155763	6-[2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4-Oxochromen-3-Yl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid	6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid	CHEMBL1506682	12004528	478.07	-4.075	0.673	0.447	13.0	8.0	227.58	4.0	4.0	InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)	DUBCCGAQYVUYEU-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C(=O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O
NPC155767	ICCTZARHLGPHMT-UHFFFAOYSA-N	n.a.	n.a.	525918	396.38	-7.42	6.965	8.305	0.0	0.0	0.0	6.0	4.0	InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3	ICCTZARHLGPHMT-UHFFFAOYSA-N	CCC(CCC(C)C1CCC2C3CC=C4C=CCCC4(C)C3CCC12C)C(C)C
NPC155769	GLCPAKRBJQFMMZ-SCFBQEJPSA-N	n.a.	n.a.	n.a.	350.28	-5.704	4.607	5.295	3.0	0.0	35.53	7.0	2.0	InChI=1S/C22H38O3/c1-16(15-19(23)24-6)9-10-18-21(4)13-8-12-20(2,3)17(21)11-14-22(18,5)25-7/h11,14,16-18H,8-10,12-13,15H2,1-7H3/t16-,17-,18-,21+,22-/m1/s1	GLCPAKRBJQFMMZ-SCFBQEJPSA-N	C[C@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2C=C[C@@]1(C)OC)CC(=O)OC
NPC15577	(7's,8's)-4'-O-Methylcleomiscosin D	(2S,3S)-3-(hydroxymethyl)-5-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one	CHEMBL403946	24800019	430.13	-4.2	2.197	1.823	9.0	1.0	105.82	6.0	4.0	InChI=1S/C22H22O9/c1-25-13-8-12(9-14(26-2)20(13)28-4)18-16(10-23)29-21-15(27-3)7-11-5-6-17(24)30-19(11)22(21)31-18/h5-9,16,18,23H,10H2,1-4H3/t16-,18-/m0/s1	WODFFJOYEJBCNO-WMZOPIPTSA-N	COc1cc(cc(c1OC)OC)[C@H]1[C@H](CO)Oc2c(cc3ccc(=O)oc3c2O1)OC
NPC155773	IVKYPUBGDAPPGD-UHFFFAOYSA-N	n.a.	n.a.	538983	194.13	-2.519	0.611	1.72	2.0	0.0	34.14	1.0	2.0	InChI=1S/C12H18O2/c1-7-10-9(14)5-11(3,4)6-12(7,10)8(2)13/h7,10H,5-6H2,1-4H3	IVKYPUBGDAPPGD-UHFFFAOYSA-N	CC1C2C(=O)CC(C)(C)CC12C(=O)C
NPC155788	JOLVYUIAMRUBRK-AOSYACOCSA-N	n.a.	n.a.	5356112	298.23	-4.315	4.714	6.457	1.0	1.0	20.23	12.0	1.0	InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4+,8-7+	JOLVYUIAMRUBRK-AOSYACOCSA-N	C=CC/C=C/C/C=C/CCCCCCCc1cccc(c1)O
NPC155790	SVCXTVVQYVKZTG-SNVBAGLBSA-N	n.a.	n.a.	n.a.	294.09	-3.747	2.943	4.48	4.0	3.0	73.83	1.0	4.0	InChI=1S/C18H14O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,10,19H,7-8H2,1H3/t10-/m1/s1	SVCXTVVQYVKZTG-SNVBAGLBSA-N	Cc1cccc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@H]2CO
NPC155799	WMFQGDNWHMZTNO-UHFFFAOYSA-N	n.a.	n.a.	5320369	458.39	-5.469	4.505	5.451	4.0	1.0	41.57	6.0	4.0	InChI=1S/C29H50N2O2/c1-18(2)17-26(32)33-27-24-10-9-20-22-12-11-21(19(3)31(7)8)28(22,4)15-13-23(20)29(24,5)16-14-25(27)30-6/h17,19-25,27,30H,9-16H2,1-8H3	WMFQGDNWHMZTNO-UHFFFAOYSA-N	CC(=CC(=O)OC1C2CCC3C4CCC(C(C)N(C)C)C4(C)CCC3C2(C)CCC1NC)C
NPC155807	CITMISFQWNZYKB-WXNGDZKVSA-N	n.a.	n.a.	n.a.	460.32	-4.253	3.541	3.479	5.0	1.0	80.67	4.0	4.0	InChI=1S/C28H44O5/c1-16(30)24-18(15-29)28(7)22(13-19(24)33-17(2)31)27(6)12-9-20-25(3,4)10-8-11-26(20,5)21(27)14-23(28)32/h15,18-24,32H,8-14H2,1-7H3/t18-,19+,20+,21+,22-,23-,24-,26-,27+,28+/m0/s1	CITMISFQWNZYKB-WXNGDZKVSA-N	CC(=O)[C@H]1[C@H](C=O)[C@]2(C)[C@@H](C[C@H]1OC(=O)C)[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@@H]2O
NPC155825	VBAWGFYDBLNJMJ-FLWHNBGXSA-N	n.a.	n.a.	n.a.	470.34	-4.682	4.407	5.383	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,23+,27+,28+,29-,30-/m0/s1	VBAWGFYDBLNJMJ-FLWHNBGXSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C[C@H]([C@]43C)O)[C@@H]2C1)C(=O)O
NPC155826	NJZSMGYGWKGBPU-PVBNJQRXSA-N	n.a.	n.a.	5321650	594.27	-3.771	1.705	2.077	12.0	2.0	171.96	10.0	3.0	InChI=1S/C30H42O12/c1-13-21(36)12-23(39-16(4)32)29(10)24(13)25(40-17(5)33)20-11-22(38-15(3)31)14(2)30(37,28(20,8)9)27(42-19(7)35)26(29)41-18(6)34/h20-21,23-27,36-37H,1,11-12H2,2-10H3/t20-,21-,23-,24-,25+,26-,27-,29+,30-/m0/s1	NJZSMGYGWKGBPU-PVBNJQRXSA-N	C=C1[C@H](C[C@@H]([C@]2(C)[C@@H]1[C@@H]([C@@H]1CC(=C(C)[C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)(C1(C)C)O)OC(=O)C)OC(=O)C)OC(=O)C)O
NPC155827	NPPCHINYJBDWMZ-NBQKNHDFSA-N	n.a.	n.a.	n.a.	324.18	-1.599	1.086	1.277	4.0	2.0	61.69	0.0	5.0	InChI=1S/C20H24N2O2/c1-18(2)12-8-9-19(3)15(16(12)23)14(22-18)10-20(24)11-6-4-5-7-13(11)21-17(19)20/h4-7,12,14-15,22,24H,8-10H2,1-3H3/t12-,14+,15-,19+,20+/m0/s1	NPPCHINYJBDWMZ-NBQKNHDFSA-N	CC1(C)[C@H]2CC[C@]3(C)[C@@H]([C@@H](C[C@]4(c5ccccc5N=C34)O)N1)C2=O
NPC155828	CYEIWRDPWBMTKB-UHFFFAOYSA-N	n.a.	n.a.	5315759	242.09	-3.511	2.943	3.339	3.0	2.0	49.69	3.0	2.0	InChI=1S/C15H14O3/c1-10(11-6-4-3-5-7-11)12-8-14(17)15(18-2)9-13(12)16/h3-9,16-17H,1H2,2H3	CYEIWRDPWBMTKB-UHFFFAOYSA-N	C=C(c1ccccc1)c1cc(c(cc1O)OC)O
NPC155835	NRFPVHCAFULBFH-JBFFDAOLSA-N	n.a.	n.a.	n.a.	388.12	-4.305	0.869	1.454	8.0	1.0	115.57	1.0	7.0	InChI=1S/C20H20O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-5,7,10-15,21,24H,6H2,1-2H3/t10-,11-,12+,13-,14+,15-,18+,19-,20-/m1/s1	NRFPVHCAFULBFH-JBFFDAOLSA-N	C[C@]12C[C@H](c3ccoc3)OC(=O)C1=C[C@H]([C@]1(C)[C@H]2[C@@H]2[C@@H]3[C@H]([C@]1(C(=O)O2)O)O3)O
NPC155838	3-(4-Hydroxy-3-Methoxyphenyl)-N-Phenethylacrylamide	(E)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)prop-2-enamide	CHEMBL206700	11162295	297.14	-3.463	3.3	2.878	4.0	2.0	58.56	7.0	2.0	InChI=1S/C18H19NO3/c1-22-17-13-15(7-9-16(17)20)8-10-18(21)19-12-11-14-5-3-2-4-6-14/h2-10,13,20H,11-12H2,1H3,(H,19,21)/b10-8+	QSHSRHRDAVWDHM-CSKARUKUSA-N	COc1cc(ccc1O)/C=C/C(=NCCc1ccccc1)O
NPC155840	XAJVMDOKRLWTEW-CNIKHVQCSA-N	n.a.	n.a.	n.a.	245.05	-2.381	-0.317	-0.362	5.0	3.0	90.39	2.0	1.0	InChI=1S/C21H26O6/c1-11-21(24)17(22)14(26-11)8-16-19(2)9-15(12-5-7-25-10-12)27-18(23)13(19)4-6-20(16,21)3/h5,7,10,13-17,22,24H,1,4,6,8-9H2,2-3H3/t13-,14+,15+,16+,17-,19-,20-,21-/m0/s1	XAJVMDOKRLWTEW-CNIKHVQCSA-N	C=C1[C@@]2([C@H]([C@@H](C[C@@H]3[C@@]4(C)C[C@H](c5ccoc5)OC(=O)[C@@H]4CC[C@]23C)O1)O)O
NPC155847	Hordenine	4-[2-(dimethylamino)ethyl]phenol	CHEMBL505789	68313	165.12	-0.498	1.206	1.4	2.0	1.0	23.47	3.0	1.0	InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	CN(CCc1ccc(cc1)O)C
NPC155848	BQZDJLGHFNHARS-FMIOCKMGSA-N	n.a.	n.a.	637238	336.18	-3.63	2.123	2.173	4.0	0.0	41.9	3.0	5.0	InChI=1S/C25H24O13/c26-13-2-1-9(4-14(13)27)20-11-6-16(29)15(28)5-10(11)3-12(21(20)24(34)35)25(36)38-23-18(7-19(31)32)37-8-17(30)22(23)33/h1-6,17-18,20-23,26-30,33H,7-8H2,(H,31,32)(H,34,35)/t17-,18-,20+,21+,22-,23-/m0/s1	BQZDJLGHFNHARS-FMIOCKMGSA-N	c1cc(c(cc1[C@@H]1c2cc(c(cc2C=C([C@H]1C(=O)O)C(=O)O[C@H]1[C@H](CC(=O)O)OC[C@@H]([C@@H]1O)O)O)O)O)O
NPC155850	ZZIUZRZKFUITDR-VKVBHXLRSA-N	n.a.	n.a.	n.a.	1602.73	-2.833	0.358	0.016	38.0	21.0	589.58	19.0	13.0	InChI=1S/C73H118O38/c1-26-54(106-62-53(94)55(33(79)24-99-62)107-59-48(89)40(81)29(75)20-96-59)52(93)58(109-61-50(91)42(83)31(77)22-98-61)65(102-26)110-57-47(88)44(85)34(19-74)103-66(57)111-67(95)73-16-15-68(2,3)17-28(73)27-9-10-37-70(6)13-12-39(69(4,5)36(70)11-14-71(37,7)72(27,8)18-38(73)80)105-63-51(92)46(87)45(86)35(104-63)25-101-64-56(43(84)32(78)23-100-64)108-60-49(90)41(82)30(76)21-97-60/h9,26,28-66,74-94H,10-25H2,1-8H3/t26-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37-,38+,39+,40-,41-,42+,43-,44+,45+,46-,47+,48+,49+,50-,51+,52-,53+,54-,55-,56+,57+,58+,59-,60-,61-,62-,63+,64-,65+,66-,70-,71+,72+,73+/m0/s1	ZZIUZRZKFUITDR-VKVBHXLRSA-N	C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@@H]([C@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O
NPC155853	WTQYWNWRJNXDEG-SUJAAXHWSA-N	n.a.	n.a.	929216	305.16	-1.298	0.747	1.13	5.0	2.0	70.0	5.0	3.0	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14-,15+,16+/m1/s1	WTQYWNWRJNXDEG-SUJAAXHWSA-N	CN1[C@@H]2C[C@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)c1ccccc1
NPC155867	HYPFYJBWSTXDAS-WUXMRSOGSA-N	n.a.	n.a.	n.a.	946.55	-3.239	2.851	2.443	18.0	12.0	298.14	13.0	7.0	InChI=1S/C48H82O18/c1-22(2)10-9-15-47(7,66-42-39(60)36(57)33(54)26(20-50)62-42)29-13-17-46(6)23-11-12-28-44(3,4)31(14-16-45(28,5)24(23)18-30(52)48(29,46)8)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25-,26-,27-,28+,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,45-,46+,47+,48+/m1/s1	HYPFYJBWSTXDAS-WUXMRSOGSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@H]3C[C@H]([C@]12C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC155871	PLYQBXHVYUJNQB-BZVDQRPCSA-M	n.a.	n.a.	9548619	373.05	-0.491	-1.12	-0.685	10.0	5.0	166.11	8.0	1.0	InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1	PLYQBXHVYUJNQB-BZVDQRPCSA-M	C=CCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC155872	Hexyl 2-Methylpropanoate	hexyl 2-methylpropanoate	CHEMBL3187477	16872	172.15	-3.396	3.109	3.706	2.0	0.0	26.3	7.0	0.0	InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3	CYHBDKTZDLSRMY-UHFFFAOYSA-N	CCCCCCOC(=O)C(C)C
NPC155873	(+)-Miliusane Xvi	[(1R,5R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate	CHEMBL381737	11653392	360.16	-3.933	1.597	1.772	6.0	0.0	86.74	7.0	2.0	InChI=1S/C20H24O6/c1-12(2)16(22)7-5-13(3)9-18-20(11-19(24)26-18)10-15(25-14(4)21)6-8-17(20)23/h6,8-9,15,18H,1,5,7,10-11H2,2-4H3/b13-9+/t15-,18-,20+/m1/s1	LMLJUECRBQYQEU-BIPLCGTOSA-N	C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CCC(=O)C(=C)C
NPC155877	Quercetin 3-O-Neohesperidoside	3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one	CHEMBL499824	5748416	610.15	-3.761	-0.149	0.13	16.0	10.0	269.43	6.0	5.0	InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1	FYBMGZSDYDNBFX-KLUVJTJFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O)O)O
NPC155880	(6Z,9Z)-Pentadecadien-2-One	(6Z,9Z)-pentadeca-6,9-dien-2-one	CHEMBL500066	6440609	222.2	-3.407	3.105	2.655	1.0	0.0	17.07	10.0	0.0	InChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10-	PBWOSGBKOJCBNQ-NQLNTKRDSA-N	CCCCC/C=C\C/C=C\CCCC(=O)C
NPC155882	Bergaptol	4-hydroxyfuro[3,2-g]chromen-7-one	CHEMBL242711	5280371	202.03	-3.018	1.748	1.896	4.0	1.0	63.58	0.0	3.0	InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H	GIJHDGJRTUSBJR-UHFFFAOYSA-N	O=c1ccc2c(o1)cc1c(c2O)cco1
NPC155900	Pent-1-En-3-One	pent-1-en-3-one	CHEMBL1506228	15394	84.06	-0.541	0.672	0.808	1.0	0.0	17.07	2.0	0.0	InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3	JLIDVCMBCGBIEY-UHFFFAOYSA-N	C=CC(=O)CC
NPC155903	FVIZARNDLVOMSU-YQSWAURRSA-N	n.a.	n.a.	131707755	622.44	-4.186	4.192	4.29	8.0	6.0	139.84	7.0	5.0	InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27+,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1	FVIZARNDLVOMSU-YQSWAURRSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC155904	XEZVDURJDFGERA-UHFFFAOYSA-M	n.a.	n.a.	17976333	354.35	-6.662	3.804	9.589	2.0	1.0	37.3	21.0	0.0	InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/p-1	XEZVDURJDFGERA-UHFFFAOYSA-M	CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
NPC15592	CVIGNZLXCQGQNR-UHFFFAOYSA-N	n.a.	n.a.	585005	204.19	-5.832	4.601	5.479	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10,13H,5-9H2,1-4H3	CVIGNZLXCQGQNR-UHFFFAOYSA-N	CC(C)C1CCC(=C2CCC(=C2C1)C)C
NPC155922	KGNBAPXGJMTHCJ-LPKWFMKBSA-N	n.a.	n.a.	n.a.	364.22	-3.151	1.547	2.101	5.0	2.0	83.83	3.0	3.0	InChI=1S/C21H32O5/c1-18(2,24)13-12-21(25)10-7-15-19(3,16(21)11-14(13)22)8-6-9-20(15,4)17(23)26-5/h12,15-16,24-25H,6-11H2,1-5H3/t15-,16+,19-,20-,21-/m0/s1	KGNBAPXGJMTHCJ-LPKWFMKBSA-N	CC(C)(C1=C[C@]2(CC[C@H]3[C@](C)(CCC[C@]3(C)C(=O)OC)[C@H]2CC1=O)O)O
NPC155926	PFOJFEVLTKXQKE-LEUZZWHASA-N	n.a.	n.a.	12134774	234.16	-3.36	2.917	2.247	2.0	1.0	37.3	2.0	2.0	InChI=1S/C28H40O3/c1-17-8-13-28(24(30)31)15-14-26(4)20(21(28)16-17)6-7-23-25(3)11-10-22(29)18(2)19(25)9-12-27(23,26)5/h6,19,21-23,29H,1-2,7-16H2,3-5H3,(H,30,31)/t19-,21-,22-,23+,25-,26+,27+,28-/m0/s1	PFOJFEVLTKXQKE-LEUZZWHASA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(=C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O
NPC15593	QEFNQQRVZDFDIJ-UTINFBMNSA-N	n.a.	n.a.	n.a.	204.14	-0.584	-0.184	-0.045	4.0	4.0	80.92	2.0	1.0	InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1	QEFNQQRVZDFDIJ-UTINFBMNSA-N	C[C@]1(CC[C@H](C[C@@H]1O)[C@@](C)(CO)O)O
NPC155930	VZLKZWXMIKGVSA-FOGDFJRCSA-N	n.a.	n.a.	n.a.	242.15	-1.918	1.896	2.149	4.0	1.0	63.6	7.0	1.0	InChI=1S/C13H22O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h9-10,12,14H,3-8H2,1-2H3/t9-,10-,12+/m1/s1	VZLKZWXMIKGVSA-FOGDFJRCSA-N	CCC[C@H](C(=O)CCC[C@H]1[C@H](C)CC(=O)O1)O
NPC155935	Carabrolactone B	(3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one	CHEMBL1644105	53323205	266.15	-2.358	2.226	1.555	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,15+/m1/s1	BKVXPJGDTWUKIM-FJBRTZCWSA-N	C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@@]2(C)[C@H]1CC[C@@H]2O)O
NPC155939	Ceramicine I	n.a.	CHEMBL2335027	51041218	466.24	-4.607	2.283	2.545	6.0	1.0	85.97	3.0	6.0	InChI=1S/C28H34O6/c1-15(29)34-21-12-19-27(4,18-7-6-17(26(18,21)3)16-9-11-32-13-16)24(31)22-23-25(2,14-33-22)10-8-20(30)28(19,23)5/h7-11,13,17,19,21-24,31H,6,12,14H2,1-5H3/t17-,19-,21-,22+,23-,24+,25-,26-,27-,28-/m0/s1	PCOIBLURWHFKMR-XWQWWSFPSA-N	CC(=O)O[C@H]1C[C@H]2[C@@](C3=CC[C@H]([C@]13C)c1cocc1)(C)[C@H](O)[C@H]1[C@@H]3[C@]2(C)C(=O)C=C[C@@]3(C)CO1
NPC155945	OVNISBFHKJPJTA-HOILRWFISA-N	n.a.	n.a.	n.a.	800.42	-3.533	1.843	2.082	16.0	8.0	243.52	9.0	7.0	InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20+,21-,22-,23+,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40+/m0/s1	OVNISBFHKJPJTA-HOILRWFISA-N	CC(=O)[C@@H]1[C@H](C[C@@H]2[C@H]3CC=C4C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)OC
NPC155951	GXANMBISFKBPEX-ONEGZZNKSA-N	n.a.	n.a.	643139	98.07	-1.271	1.134	1.104	1.0	0.0	17.07	3.0	0.0	InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+	GXANMBISFKBPEX-ONEGZZNKSA-N	CC/C=C/CC=O
NPC155963	[(1R,2R)-2,3-Dihydroxy-1-(7-Methoxy-2-Oxochromen-6-Yl)-3-Methylbutyl] (E)-2-Methylbut-2-Enoate	[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (E)-2-methylbut-2-enoate	CHEMBL1555302	44144314	376.15	-2.763	1.413	1.838	7.0	2.0	106.2	7.0	2.0	InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+/t17-,18-/m1/s1	BAHUBXAYVOCLNA-OEQDPHDDSA-N	C/C=C(/C(=O)O[C@@H]([C@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)\C
NPC155974	Rubianol-E	[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate	CHEMBL506046	21629627	574.39	-4.666	4.185	4.816	7.0	3.0	113.29	6.0	5.0	InChI=1S/C34H54O7/c1-18(2)22-14-24(38)28-33(9)11-10-21-27(32(33,8)12-13-34(22,28)17-40-19(3)35)23(37)15-26-30(5,6)29(39)25(41-20(4)36)16-31(21,26)7/h10,18,22-29,37-39H,11-17H2,1-9H3/t22-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33+,34+/m0/s1	OLOLVKCRAVUVOL-GGGLRNFQSA-N	CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C[C@H]([C@@H](C2(C)C)O)OC(=O)C)C
NPC155977	SXTULWIZWVPSMR-GOSISDBHSA-N	n.a.	n.a.	n.a.	336.11	-3.481	3.499	6.012	4.0	2.0	66.76	4.0	2.0	InChI=1S/C18H21ClO4/c1-10(2)6-5-8-18(4)9-7-12-15(20)13(17(21)22)11(3)14(19)16(12)23-18/h6-7,9,20H,5,8H2,1-4H3,(H,21,22)/t18-/m1/s1	SXTULWIZWVPSMR-GOSISDBHSA-N	CC(=CCC[C@]1(C)C=Cc2c(c(c(C)c(c2O1)Cl)C(=O)O)O)C
NPC15598	IXQKXEUSCPEQRD-KQONOONZSA-N	n.a.	n.a.	25245488	558.32	-4.424	1.48	2.546	8.0	3.0	138.2	6.0	4.0	InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1	IXQKXEUSCPEQRD-KQONOONZSA-N	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(C1[C@@H](C[C@@]2(C)C3CC=C4[C@@H](C[C@@H](C(=O)C4(C)C)O)[C@]3(C)C(=O)C[C@]12C)O)O
NPC155985	XYNPYHXGMWJBLV-MFRNJXNGSA-N	n.a.	CHEMBL1976775	255997	415.35	-4.723	4.911	5.687	3.0	2.0	41.49	0.0	6.0	InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1	XYNPYHXGMWJBLV-MFRNJXNGSA-N	C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
NPC155986	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-Hydroxy-6-Methylheptan-2-Yl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL169046	65094	402.35	-5.516	5.314	6.225	2.0	2.0	40.46	5.0	4.0	InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1	INBGSXNNRGWLJU-ZHHJOTBYSA-N	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C1)C
NPC155990	PZUWLJPPTRCBLM-CIAUNHQRSA-N	n.a.	n.a.	n.a.	829.46	-4.106	2.121	2.928	14.0	3.0	196.71	14.0	3.0	InChI=1S/C45H67NO13/c1-24(2)42-29(7)36(57-38(50)19-18-37(49)46-39-32(47)16-17-33(39)48)23-45(56-12,59-42)31(9)41(52)30(8)43-34(54-10)15-13-14-25(3)20-27(5)40(51)28(6)21-26(4)22-35(55-11)44(53)58-43/h13-15,18-19,21-22,24,27-31,34,36,40-43,47,51-52H,16-17,20,23H2,1-12H3,(H,46,49)/b15-13+,19-18+,25-14+,26-21+,35-22-/t27-,28-,29+,30-,31+,34-,36-,40-,41+,42-,43+,45-/m1/s1	PZUWLJPPTRCBLM-CIAUNHQRSA-N	CC(C)[C@@H]1[C@@H](C)[C@@H](C[C@@]([C@@H](C)[C@H]([C@@H](C)[C@H]2[C@@H](/C=C/C=C(\C)/C[C@@H](C)[C@H]([C@H](C)/C=C(\C)/C=C(/C(=O)O2)\OC)O)OC)O)(OC)O1)OC(=O)/C=C/C(=NC1=C(CCC1=O)O)O
NPC155994	YFAXMABMBMMXFJ-RUHABSBMSA-N	n.a.	n.a.	11764506	924.27	-3.766	2.093	3.321	21.0	6.0	299.03	23.0	5.0	InChI=1S/C45H48O21/c1-24(46)59-21-34-39(54)41(56)42(62-25(2)47)44(63-34)66-45(23-61-37(52)16-9-26-5-12-29(48)13-6-26)43(64-38(53)18-11-28-8-15-31(50)33(20-28)58-4)40(55)35(65-45)22-60-36(51)17-10-27-7-14-30(49)32(19-27)57-3/h5-20,34-35,39-44,48-50,54-56H,21-23H2,1-4H3/b16-9+,17-10+,18-11+/t34-,35-,39-,40-,41+,42-,43+,44-,45+/m1/s1	YFAXMABMBMMXFJ-RUHABSBMSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]1(COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O1)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)OC(=O)C)O)O
NPC155999	ZMOZJTDOTOZVRT-DODNOZFWSA-N	n.a.	n.a.	156155	458.12	-4.42	1.685	1.455	10.0	4.0	155.89	6.0	4.0	InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1	ZMOZJTDOTOZVRT-DODNOZFWSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2ccc3c(c2)occ(c2ccc(cc2)O)c3=O)O1)O)O)O
NPC156	RBPCODNTTHTSFN-QMBZDBIBSA-N	n.a.	n.a.	n.a.	536.23	-4.189	1.061	1.656	11.0	4.0	165.12	6.0	5.0	InChI=1S/C27H36O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21+,22+,25+,26+,27-/m0/s1	RBPCODNTTHTSFN-QMBZDBIBSA-N	C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1C[C@H]([C@@]1(C)C(=CCC[C@@H]21)C(=O)OC)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC1560	YPLSIMODAPCAJW-UHFFFAOYSA-N	n.a.	n.a.	5377709	280.09	-2.648	1.949	2.197	6.0	1.0	78.13	3.0	2.0	InChI=1S/C14H16O6/c1-6-7(2)20-11-8(9(6)15)10(16)12(17-3)14(19-5)13(11)18-4/h16H,1-5H3	YPLSIMODAPCAJW-UHFFFAOYSA-N	Cc1c(C)oc2c(c1=O)c(c(c(c2OC)OC)OC)O
NPC156015	BWJGPBYNCWFMBW-VBKSFVIKSA-N	n.a.	n.a.	n.a.	364.17	-4.714	4.014	4.76	4.0	2.0	58.92	7.0	3.0	InChI=1S/C25H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22-24(26)21-23(2)27-25/h10-11,21,25H,3-9,12-20,22H2,1-2H3/b11-10-/t25-/m1/s1	BWJGPBYNCWFMBW-VBKSFVIKSA-N	CCCCCCCC/C=C\CCCCCCCCC[C@@H]1CC(=O)C=C(C)O1
NPC156018	Diallyl Sulfide	3-prop-2-enylsulfanylprop-1-ene	CHEMBL170458	11617	114.05	-2.012	2.489	2.326	0.0	0.0	0.0	4.0	0.0	InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2	UBJVUCKUDDKUJF-UHFFFAOYSA-N	C=CCSCC=C
NPC156021	Lawsone	n.a.	CHEMBL240963	n.a.	174.03	-3.604	1.076	0.959	3.0	0.0	51.21	0.0	2.0	InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H	CSFWPUWCSPOLJW-UHFFFAOYSA-N	O=C1C=C(O)C(=O)c2c1cccc2
NPC156023	QOLRLLFJMZLYQJ-XNAZPWNRSA-N	n.a.	n.a.	n.a.	430.31	-4.946	4.56	4.871	4.0	1.0	55.76	0.0	6.0	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1	QOLRLLFJMZLYQJ-XNAZPWNRSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O)O2)OC1
NPC156028	PCWZQPVZMVJIBS-GDGRMWOISA-N	n.a.	n.a.	n.a.	956.5	-3.092	2.153	2.222	19.0	10.0	301.05	9.0	9.0	InChI=1S/C48H76O19/c1-19-28(50)35(65-39-31(53)30(52)29(51)22(18-49)62-39)33(55)40(61-19)66-36-32(54)37(38(57)58)67-41(34(36)56)64-25-12-13-45(6)23(43(25,2)3)11-14-47(8)24(45)10-9-20-26-27(44(4,5)60)21-17-48(26,42(59)63-21)16-15-46(20,47)7/h19-37,39-41,49-56,60H,9-18H2,1-8H3,(H,57,58)/t19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48+/m0/s1	PCWZQPVZMVJIBS-GDGRMWOISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](C(=O)O)O[C@H]([C@@H]1O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]([C@@H]5C[C@@]4(CC[C@@]32C)C(=O)O5)C(C)(C)O)C1(C)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC156044	Lonijaposide V	(2S)-2-[3-carboxy-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-3-methylbutanoate	CHEMBL3092669	76328128	593.21	-1.5	-0.504	0.106	14.0	5.0	216.22	12.0	3.0	InChI=1S/C28H35NO13/c1-5-16-17(7-6-14-8-15(24(34)35)10-29(9-14)20(13(2)3)25(36)37)18(26(38)39-4)12-40-27(16)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-10,12-13,16-17,19-23,27-28,30-33H,1,11H2,2-4H3,(H-,34,35,36,37)/b7-6+/t16-,17+,19-,20+,21-,22+,23-,27+,28+/m1/s1	RMIHJDLBWBOJQK-MALFRZCUSA-N	C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](cc(c1)C(=O)O)[C@H](C(=O)[O-])C(C)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC156073	WRBUZDRDVYGZFV-KEKQHROYSA-N	n.a.	n.a.	n.a.	310.18	-1.639	0.428	1.502	5.0	1.0	72.83	2.0	3.0	InChI=1S/C17H26O5/c1-16(2,20)10-5-6-17(3)11(10)7-9-14(19)13(21-4)8-12(18)15(9)22-17/h10-13,18,20H,5-8H2,1-4H3/t10-,11+,12+,13+,17-/m1/s1	WRBUZDRDVYGZFV-KEKQHROYSA-N	CC(C)([C@@H]1CC[C@]2(C)[C@H]1CC1=C([C@H](C[C@@H](C1=O)OC)O)O2)O
NPC156077	LLWXHZLLARPDFR-PGJQBQEHSA-N	n.a.	CHEMBL1164985	46850689	442.2	-4.352	4.036	4.937	7.0	0.0	88.11	6.0	5.0	InChI=1S/C25H30O7/c1-15-5-6-19(30-21(26)16-7-9-28-13-16)24(4)20(31-22(27)17-8-10-29-14-17)11-18-12-25(15,24)32-23(18,2)3/h7-10,13-15,18-20H,5-6,11-12H2,1-4H3/t15-,18-,19+,20+,24+,25+/m1/s1	LLWXHZLLARPDFR-PGJQBQEHSA-N	C[C@@H]1CC[C@@H]([C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)c1ccoc1)OC(=O)c1ccoc1
NPC156080	MVJLYXCJBPXRCY-ZETCQYMHSA-N	n.a.	n.a.	92284577	144.12	-2.107	2.616	2.822	2.0	0.0	26.3	5.0	0.0	InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1	MVJLYXCJBPXRCY-ZETCQYMHSA-N	CC[C@H](C)COC(=O)CC
NPC156081	FWBYBHVDDGVPDF-BHMAJAPKSA-N	n.a.	n.a.	13942832	422.35	-6.401	5.666	6.585	1.0	0.0	17.07	1.0	5.0	InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1	FWBYBHVDDGVPDF-BHMAJAPKSA-N	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
NPC156089	(2S)-1-O-Oleoyl-2-O-Palmitoyl-3-O-Alpha-Galactopyranosyl-(1->6)-O-Beta-Galactopyranosyl Glycerol	[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate	CHEMBL1951713	57403928	918.63	-2.952	4.284	8.411	15.0	7.0	231.13	41.0	2.0	InChI=1S/C49H90O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-18,37-39,42-50,53-58H,3-16,19-36H2,1-2H3/b18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1	URPVRQMPLAUDPR-KSUIPSQJSA-N	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
NPC156091	AJEHFJUQBMCCBA-UFHWLQSSSA-N	n.a.	n.a.	n.a.	348.19	-3.678	3.271	2.882	5.0	3.0	90.9	1.0	4.0	InChI=1S/C20H28O5/c1-18(2)6-4-7-19(3)13(18)5-8-20(24)14(19)9-12-15(16(20)22)11(10-21)17(23)25-12/h9,13-14,16,21-22,24H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20-/m1/s1	AJEHFJUQBMCCBA-UFHWLQSSSA-N	CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1([C@H]2C=C2C(=C(CO)C(=O)O2)[C@H]1O)O
NPC156092	4',6'-Dihydroxy-3',5'-Dimethyl-2'-Methoxychalcone	(E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one	CHEMBL463095	10424762	298.12	-4.422	2.772	3.883	4.0	2.0	66.76	4.0	2.0	InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+	TZEQDSMFACWASC-MDZDMXLPSA-N	COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1C)O)C
NPC156094	YLQUEZKRWSZMBS-WODHOCRQSA-N	n.a.	n.a.	101630672	808.28	-4.377	0.539	1.347	19.0	11.0	308.12	10.0	6.0	InChI=1S/C22H26N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h4-7,12-13,15,18,23,25H,1,8-11H2,2-3H3/b16-12+/t13?,15-,18-/m0/s1	YLQUEZKRWSZMBS-WODHOCRQSA-N	C=CC1CN2CCc3c4c(cccc4O)[nH]c3[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC156096	LZMJIHMTGPMNTM-CSCCHIKFSA-O	n.a.	n.a.	n.a.	1389.37	-3.376	0.707	1.136	33.0	18.0	531.19	25.0	10.0	InChI=1S/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-67,76-87H,24-27H2,(H4-,68,69,70,71,72,73,74,75)/p+1/t42-,43-,44-,45-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,63-,64-,65-,66-/m1/s1	LZMJIHMTGPMNTM-CSCCHIKFSA-O	c1cc(ccc1C=CC(=[O+]C[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc(=O)c3-c(c2)oc(c2cc(c(c(c2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C=Cc4ccc(cc4)O)O2)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C=Cc4ccc(cc4)O)O2)O)O)O)c(c3)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O
NPC15611	IJTNSXPMYKJZPR-DMIMTURISA-N	n.a.	n.a.	5320416	276.21	-3.466	2.634	4.131	2.0	1.0	37.3	12.0	0.0	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9-	IJTNSXPMYKJZPR-DMIMTURISA-N	CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)[O-]
NPC156116	HISINPGPQCFGLB-KRWDZBQOSA-N	n.a.	n.a.	11710535	374.17	-2.521	2.642	2.188	6.0	4.0	107.22	10.0	2.0	InChI=1S/C21H26O6/c1-2-27-17(8-4-15-6-10-19(24)21(26)12-15)13-16(22)7-3-14-5-9-18(23)20(25)11-14/h5-6,9-12,17,23-26H,2-4,7-8,13H2,1H3/t17-/m0/s1	HISINPGPQCFGLB-KRWDZBQOSA-N	CCO[C@@H](CCc1ccc(c(c1)O)O)CC(=O)CCc1ccc(c(c1)O)O
NPC156119	OHWBWBOWCXAQRI-VVZXSUQUSA-N	n.a.	n.a.	n.a.	423.94	-4.801	4.019	4.705	2.0	0.0	18.46	1.0	2.0	InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2+/t3-,10+,11-,12+,13-,14-,15-/m1/s1	OHWBWBOWCXAQRI-VVZXSUQUSA-N	C[C@H]1/C=C/C[C@@H]([C@H]2C[C@H]([C@@H](C[C@@H](C=C=CBr)O1)O2)Cl)Br
NPC156131	XJMPAUZQVRGFRE-ZESMJTLHSA-N	n.a.	n.a.	331642	404.13	-0.949	-0.139	-1.127	11.0	6.0	175.37	6.0	3.0	InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9?,10-,11?,12?,13?,15+,16?,17-/m1/s1	XJMPAUZQVRGFRE-ZESMJTLHSA-N	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)OC1C(C(C(C(CO)O1)O)O)O
NPC156138	MHFTXADSUWHRMT-HWFJWAGASA-N	n.a.	n.a.	n.a.	680.3	-3.576	1.519	1.988	14.0	4.0	212.42	12.0	2.0	InChI=1S/C34H48O14/c1-12-16(2)29(38)47-27-24(37)19(5)26(44-21(7)35)23-25(46-30(39)18(4)20(6)48-43)17(3)15-34(23,42)31(40)33(11,41)14-13-32(9,10)28(27)45-22(8)36/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13+,16-12-/t17-,20-,23+,24-,25-,26-,27+,28+,33+,34+/m0/s1	MHFTXADSUWHRMT-HWFJWAGASA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@@H](C)C[C@@]2(C(=O)[C@@](C)(/C=C/C(C)(C)[C@@H]1OC(=O)C)O)O)OC(=O)C(=C)[C@H](C)OO)OC(=O)C)O
NPC156139	2',4'-Dihydroxydihydrochalcone	1-(2,4-dihydroxyphenyl)-3-phenylpropan-1-one	CHEMBL3747412	586491	242.09	-3.512	3.252	3.349	3.0	2.0	57.53	4.0	2.0	InChI=1S/C15H14O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,16,18H,6,9H2	ZUKLXLKVCGZHAA-UHFFFAOYSA-N	Oc1ccc(c(c1)O)C(=O)CCc1ccccc1
NPC156146	BJFUKZRDSLCCDK-WBUNEFDWSA-N	n.a.	n.a.	5317990	266.15	-2.313	1.218	1.4	4.0	4.0	80.92	4.0	1.0	InChI=1S/C15H22O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h5-9,14,16-19H,1-4H3/b6-5+/t9-,14-/m1/s1	BJFUKZRDSLCCDK-WBUNEFDWSA-N	C[C@H](/C=C/[C@H](C(C)(C)O)O)c1cc(c(C)cc1O)O
NPC156155	JUQGWBAOQUBVFP-UHFFFAOYSA-N	n.a.	n.a.	519298	204.19	-5.848	4.419	5.133	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3	JUQGWBAOQUBVFP-UHFFFAOYSA-N	CC(C)C1CCC(C)C2=CCC(=CC12)C
NPC156156	DMJAOOQKVRNYLG-QFKJFBTQSA-N	n.a.	n.a.	n.a.	658.37	-5.253	3.634	4.17	10.0	0.0	131.5	8.0	6.0	InChI=1S/C37H54O10/c1-20(38)44-23-17-32(6)24-12-14-37-26-18-31(4,5)15-16-36(26,30(42)47-37)27(45-21(2)39)19-34(37,8)33(24,7)13-11-25(32)35(9,29(41)43-10)28(23)46-22(3)40/h23-28H,11-19H2,1-10H3/t23-,24+,25+,26+,27+,28-,32+,33+,34-,35-,36+,37-/m0/s1	DMJAOOQKVRNYLG-QFKJFBTQSA-N	CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC[C@]45[C@@H]6CC(C)(C)CC[C@@]6([C@@H](C[C@@]4(C)[C@]3(C)CC[C@H]2[C@@](C)([C@H]1OC(=O)C)C(=O)OC)OC(=O)C)C(=O)O5
NPC156169	UHERRNNNKBWWKU-YBPTWNEWSA-N	n.a.	n.a.	101663494	394.2	-4.154	1.016	1.388	7.0	4.0	116.45	1.0	6.0	InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+,16-,17?,19-,20-,21+/m0/s1	UHERRNNNKBWWKU-YBPTWNEWSA-N	C=C1[C@@H]2CC[C@H]3[C@]45[C@H](CCC(C)(C)[C@H]4[C@@H]([C@@]([C@@]3(C1=O)[C@@H]2O)(O)OC5OC)O)O
NPC156174	JXGYRZRPPAXVHL-FGSPNWDHSA-N	n.a.	n.a.	24829355	288.25	-4.301	4.343	5.577	1.0	1.0	20.23	1.0	3.0	InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-17-14(3)6-7-18(21)20(17,5)11-9-16(15)19/h6,15-18,21H,1,7-12H2,2-5H3/t15-,16+,17-,18+,19-,20+/m1/s1	JXGYRZRPPAXVHL-FGSPNWDHSA-N	C=C(C)[C@H]1CC[C@]2(C)C[C@@H]3C(=CC[C@@H]([C@@]3(C)CC[C@@H]12)O)C
NPC156183	VWDRROIUEIBFJB-JBJSGXTOSA-N	n.a.	n.a.	101215406	1384.65	-2.627	-0.855	-0.731	32.0	18.0	501.2	19.0	11.0	InChI=1S/C64H104O32/c1-8-28(69)30-17-24(2)64(96-30)16-15-62(6)27-9-10-35-60(4,26(27)11-14-63(62,64)7)13-12-36(61(35,5)23-68)91-55-48(82)45(79)41(75)34(90-55)22-85-57-51(38(72)29(70)21-84-57)94-59-53(95-54-47(81)43(77)37(71)25(3)86-54)50(42(76)33(20-67)89-59)92-58-52(46(80)40(74)32(19-66)88-58)93-56-49(83)44(78)39(73)31(18-65)87-56/h24-25,29-59,65-68,70-83H,8-23H2,1-7H3/t24-,25+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+/m1/s1	VWDRROIUEIBFJB-JBJSGXTOSA-N	CCC(=O)[C@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC156190	(S)-5-Hydroxy-7-Methoxy-8-(3-Methylbut-2-Enyl)-2-(2,4,6-Trimethoxyphenyl)Chroman-4-One	(2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL466985	15298901	428.18	-4.985	3.735	5.339	7.0	1.0	83.45	7.0	3.0	InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3/t21-/m0/s1	CQHDMUSZBYPHBO-NRFANRHFSA-N	COc1cc(OC)cc(c1[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)OC)OC
NPC156194	CVBQATOPXWMRAQ-WTIAFYNJSA-N	n.a.	n.a.	n.a.	442.13	-4.039	1.602	1.787	9.0	2.0	120.75	3.0	5.0	InChI=1S/C23H22O9/c1-22(10-24)18(25)6-12-14(32-22)5-4-11-20(12)31-19-9-30-15-8-17(29-3)16(28-2)7-13(15)23(19,27)21(11)26/h4-8,19,24-25,27H,9-10H2,1-3H3/t19-,22+,23-/m1/s1	CVBQATOPXWMRAQ-WTIAFYNJSA-N	C[C@]1(CO)C(=Cc2c(ccc3c2O[C@@H]2COc4cc(c(cc4[C@@]2(C3=O)O)OC)OC)O1)O
NPC15620	FSBIGDSBMBYOPN-UHFFFAOYSA-O	n.a.	n.a.	n.a.	176.09	-1.171	-1.638	-3.739	7.0	7.0	134.45	6.0	0.0	InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1	FSBIGDSBMBYOPN-UHFFFAOYSA-O	C(CONC(=N)N)C(C(=O)O)[NH3+]
NPC156205	VPHAQFZCRNMBDW-PGUOSFTDSA-N	n.a.	n.a.	n.a.	888.3	-3.906	1.203	2.041	19.0	2.0	259.57	13.0	7.0	InChI=1S/C45H48N2O17/c1-22-23(2)38(52)62-35-32(51)36(63-40(54)28-15-11-17-46-19-28)44(21-57-24(3)48)37(60-26(5)50)33(59-25(4)49)30-34(61-39(53)27-13-9-8-10-14-27)45(44,43(35,7)56)64-42(30,6)20-58-41(55)29-16-12-18-47-31(22)29/h8-19,22-23,30,32-37,51,56H,20-21H2,1-7H3/t22-,23+,30-,32+,33-,34-,35+,36+,37-,42+,43+,44+,45+/m1/s1	VPHAQFZCRNMBDW-PGUOSFTDSA-N	C[C@@H]1[C@H](C)C(=O)O[C@H]2[C@@H]([C@@H]([C@@]3(COC(=O)C)[C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@@]4(C)COC(=O)c2cccnc12)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)c1cccnc1)O
NPC156215	UEGGEWJANAUGIB-WHLQWQNDSA-N	n.a.	n.a.	11214496	516.18	-2.134	0.101	0.788	10.0	5.0	162.98	5.0	3.0	InChI=1S/C24H33ClO10/c1-11(8-19(28)29)6-7-15(27)23-18-10-17(34-23)20(30)13(25)4-3-5-14(26)21(31)16-9-12(2)22(33-16)24(32)35-18/h3-7,11-12,14-18,20-23,26-27,30-31H,8-10H2,1-2H3,(H,28,29)/b5-3-,7-6+,13-4-/t11-,12+,14+,15+,16+,17+,18-,20+,21+,22+,23-/m0/s1	UEGGEWJANAUGIB-WHLQWQNDSA-N	C[C@@H](/C=C/[C@H]([C@H]1[C@@H]2C[C@H]([C@@H](/C(=C/C=C\[C@H]([C@H]([C@H]3C[C@@H](C)[C@H](C(=O)O2)O3)O)O)/Cl)O)O1)O)CC(=O)O
NPC15622	LLQFXYGDZUUPNX-XANOUDBCSA-N	n.a.	n.a.	14164971	610.15	-3.427	-0.302	-0.705	16.0	10.0	269.43	7.0	5.0	InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)11-12(18-11)13(14(2,3)17)15(8,9)4/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1	LLQFXYGDZUUPNX-XANOUDBCSA-N	C[C@@H]1CCC=C2C(=O)[C@@H]3[C@H]([C@@H](C(C)(C)O)[C@@]12C)O3
NPC156222	Pectolinarigenin	5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one	CHEMBL78010	5320438	314.08	-3.751	2.707	3.505	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3	GPQLHGCIAUEJQK-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O
NPC156231	RWUXVAPZLXXYCR-KVFIAQGVSA-N	n.a.	n.a.	56839852	490.22	-3.906	2.481	3.037	9.0	2.0	112.91	2.0	6.0	InChI=1S/C26H34O9/c1-12-13-11-32-21(29)15(13)19(30-6)16-17(28)20-23(4)8-9-25(31-7)34-22(2,3)26(23,35-25)14(27)10-24(20,5)33-18(12)16/h14,17,20,27-28H,8-11H2,1-7H3/t14-,17-,20-,23-,24+,25+,26-/m1/s1	RWUXVAPZLXXYCR-KVFIAQGVSA-N	Cc1c2COC(=O)c2c(c2[C@H]([C@@H]3[C@@]4(C)CC[C@]5(OC)OC(C)(C)[C@@]4([C@@H](C[C@]3(C)Oc12)O)O5)O)OC
NPC156249	BGDCOEHXBFJKSF-OXJKWZBOSA-N	n.a.	n.a.	13335685	218.17	-4.367	3.879	3.953	1.0	0.0	17.07	0.0	3.0	InChI=1S/C15H22O/c1-9-7-13(16)15-8-11(9)14(3,4)12(15)6-5-10(15)2/h7,10-12H,5-6,8H2,1-4H3/t10-,11+,12+,15-/m1/s1	BGDCOEHXBFJKSF-OXJKWZBOSA-N	CC1=CC(=O)[C@]23C[C@@H]1C(C)(C)[C@@H]3CC[C@H]2C
NPC156252	SDSVJYOOAPRSDA-RPCQODIISA-N	n.a.	CHEMBL1235429	499953	406.2	-3.395	0.944	1.575	7.0	4.0	124.29	3.0	4.0	InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1	SDSVJYOOAPRSDA-RPCQODIISA-N	CC1=C[C@@H]2[C@](CC(=C[C@H]3[C@@H]4C(C)(C)[C@@]4([C@@H]([C@@H](C)[C@]23O)O)OC(=O)C)CO)(C1=O)O
NPC156255	CYHOTEDWAOHQLA-HIGWZERASA-N	n.a.	n.a.	n.a.	456.36	-4.212	5.076	6.906	3.0	2.0	57.53	5.0	5.0	InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1	CYHOTEDWAOHQLA-HIGWZERASA-N	C[C@H](CCC=C(C)C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](CC[C@]54C[C@@]35CC[C@]12C)O
NPC156281	NVLIQQQZUXCJRA-ZQFBWJGWSA-N	n.a.	n.a.	n.a.	960.53	-3.474	2.782	2.214	19.0	10.0	293.21	10.0	8.0	InChI=1S/C48H80O19/c1-21(49)63-26-17-48(9,67-44(4,5)39(26)59)22-10-14-47(8)31(22)23(50)16-29-45(6)13-12-30(43(2,3)28(45)11-15-46(29,47)7)65-42-38(66-41-37(58)33(54)25(52)19-61-41)35(56)34(55)27(64-42)20-62-40-36(57)32(53)24(51)18-60-40/h22-42,50-59H,10-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42+,45-,46-,47+,48+/m1/s1	NVLIQQQZUXCJRA-ZQFBWJGWSA-N	CC(=O)O[C@H]1C[C@@](C)([C@@H]2CC[C@@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@]4(C)CC[C@H](C(C)(C)[C@@H]4CC[C@@]32C)O[C@H]2[C@H]([C@@H]([C@@H]([C@H](CO[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O)O2)O)O)O[C@H]2[C@H]([C@H]([C@@H](CO2)O)O)O)O)OC(C)(C)[C@H]1O
NPC156283	BJDCWCLMFKKGEE-HCBCDUGMSA-N	n.a.	n.a.	86574136	284.16	-4.386	2.622	2.603	5.0	1.0	57.15	0.0	5.0	InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10?,11?,12+,13?,14?,15-/m0/s1	BJDCWCLMFKKGEE-HCBCDUGMSA-N	C[C@H]1CCC2[C@H](C)[C@H](O)OC3[C@@]42C1CCC(C)(O3)OO4
NPC156290	ZGKDNJHGCZXEGY-UHFFFAOYSA-N	n.a.	n.a.	345165	151.03	-1.68	0.62	1.583	4.0	1.0	66.73	2.0	1.0	InChI=1S/C7H5NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)	ZGKDNJHGCZXEGY-UHFFFAOYSA-N	c1ccc(c(c1)C(=O)O)N=O
NPC156296	SSSYMZDZKBTBDM-NXMPLNPZSA-N	n.a.	n.a.	n.a.	196.11	-1.824	-0.059	1.557	3.0	2.0	57.53	6.0	0.0	InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14)/b7-5+,9-6+/t10-/m0/s1	SSSYMZDZKBTBDM-NXMPLNPZSA-N	C=C/C=C/[C@@H](C/C(=C\CC)/C(=O)O)O
NPC156298	[(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-3,4-Dihydrochromen-6-Yl] (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-Trimethylcyclohexen-1-Yl)Nona-2,4,6,8-Tetraenoate	[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate	CHEMBL262520	5282180	712.58	-8.138	8.472	13.225	3.0	0.0	35.53	19.0	3.0	InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1	RIQIJXOWVAHQES-UNAKLNRMSA-N	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(c(C)c(C)c2O1)OC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
NPC156304	GQRUHVMVWNKUFW-YSTOQKLRSA-N	n.a.	n.a.	n.a.	288.25	-4.427	4.059	4.708	1.0	1.0	20.23	2.0	3.0	InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19+,20-/m1/s1	GQRUHVMVWNKUFW-YSTOQKLRSA-N	CC(C)C1=CC2=CC[C@@H]3[C@@](C)(CCC[C@]3(C)[C@@H]2CC1)CO
NPC156313	1-Naphthol	naphthalen-1-ol	CHEMBL122617	7005	144.06	-2.389	2.851	2.797	1.0	1.0	20.23	0.0	2.0	InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H	KJCVRFUGPWSIIH-UHFFFAOYSA-N	Oc1cccc2c1cccc2
NPC156317	JECCGIIKQAYOFQ-GUBZILKMSA-N	n.a.	n.a.	101657549	471.93	-4.858	3.584	4.791	3.0	0.0	33.2	9.0	1.0	InChI=1S/C14H18Cl6N2OS/c1-8(13(15,16)17)6-10(12-21-4-5-24-12)22(3)11(23)7-9(2)14(18,19)20/h4-5,8-10H,6-7H2,1-3H3/t8-,9-,10-/m0/s1	JECCGIIKQAYOFQ-GUBZILKMSA-N	C[C@@H](C[C@@H](c1nccs1)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
NPC156320	QRVMFXFSGYDNJI-HVNMYJMUSA-N	n.a.	n.a.	11310616	222.2	-4.437	4.776	5.145	1.0	0.0	9.23	0.0	4.0	InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-,15+/m1/s1	QRVMFXFSGYDNJI-HVNMYJMUSA-N	C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)OC1(C)C
NPC156321	JOUUNPLVSDYEPN-NSHDSACASA-N	n.a.	n.a.	n.a.	202.14	-1.165	-1.228	-3.427	6.0	5.0	99.74	7.0	0.0	InChI=1S/C19H20O7/c1-9-15(22)14-16(23)11(6-10-4-5-12(20)13(21)7-10)8-26-18(14)19(25-3)17(9)24-2/h4-5,7,11,20-22H,6,8H2,1-3H3/t11-/m0/s1	JOUUNPLVSDYEPN-NSHDSACASA-N	Cc1c(c2C(=O)[C@@H](Cc3ccc(c(c3)O)O)COc2c(c1OC)OC)O
NPC156324	Rabdoloxin A	n.a.	CHEMBL549680	45271373	364.19	-3.29	0.145	0.572	6.0	3.0	111.9	1.0	4.0	InChI=1S/C20H28O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-13,15,17,21-23,26H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15+,17-,18-,19-,20-/m1/s1	RAYXYTDTYUFFJV-OMNYJYFXSA-N	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C(=O)[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C
NPC156327	ZKHOYAKAFALNQD-UHFFFAOYSA-N	n.a.	n.a.	41518	438.44	-7.633	4.857	12.036	2.0	0.0	26.3	27.0	0.0	InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3	ZKHOYAKAFALNQD-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
NPC156329	CUFLINMPEWUGEH-UHFFFAOYSA-N	n.a.	n.a.	441993	324.14	-3.129	4.922	5.327	4.0	0.0	48.67	0.0	4.0	InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3	CUFLINMPEWUGEH-UHFFFAOYSA-N	Cc1cc(=O)c2c(c3C=CC(C)(C)Oc3c3C=CC(C)(C)Oc23)o1
NPC156330	GXMPAYJMNREZKW-UHFFFAOYSA-N	n.a.	n.a.	5320905	200.07	-0.763	-0.513	-1.164	5.0	3.0	86.99	2.0	2.0	InChI=1S/C9H12O5/c10-3-5-1-7(12)6-2-8(13)14-9(5,6)4-11/h1,6-7,10-12H,2-4H2	GXMPAYJMNREZKW-UHFFFAOYSA-N	C1=C(CO)C2(CO)C(CC(=O)O2)C1O
NPC156332	LABTWGUMFABVFG-UHFFFAOYSA-N	n.a.	n.a.	12248	84.06	-0.287	0.543	0.663	1.0	0.0	17.07	1.0	0.0	InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3	LABTWGUMFABVFG-UHFFFAOYSA-N	CC=CC(=O)C
NPC156339	UUTZXOAJMKWEJE-WNEWSIEESA-N	n.a.	n.a.	23428153	414.14	-3.861	1.247	1.875	4.0	4.0	80.92	2.0	4.0	InChI=1S/C20H31BrO4/c1-18(17(21)10-22)5-3-12-11(8-18)14(23)7-16-19(12,2)9-15(24)13-4-6-20(13,16)25/h3,11,13-17,22-25H,4-10H2,1-2H3/t11-,13+,14-,15-,16+,17+,18+,19+,20-/m1/s1	UUTZXOAJMKWEJE-WNEWSIEESA-N	C[C@@]1(CC=C2[C@@H](C1)[C@@H](C[C@H]1[C@@]2(C)C[C@H]([C@@H]2CC[C@]12O)O)O)[C@H](CO)Br
NPC156342	KVSNMTUIMXZPLU-XOZXFAFYSA-N	n.a.	n.a.	15559345	412.41	-7.53	6.172	8.501	0.0	0.0	0.0	0.0	5.0	InChI=1S/C30H52/c1-21-10-9-11-22-27(21,5)13-12-23-28(22,6)17-19-30(8)24-20-25(2,3)14-15-26(24,4)16-18-29(23,30)7/h21-24H,9-20H2,1-8H3/t21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1	KVSNMTUIMXZPLU-XOZXFAFYSA-N	C[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
NPC156348	Cytochalasin Z5	n.a.	CHEMBL512971	21574192	495.26	-4.591	3.005	3.09	7.0	3.0	112.93	2.0	4.0	InChI=1S/C29H37NO6/c1-17-6-4-8-21(31)14-15-25(33)36-29-23(9-5-7-17)27(34)19(3)18(2)26(29)24(30-28(29)35)16-20-10-12-22(32)13-11-20/h5,9-15,17-18,21,23-24,26-27,31-32,34H,3-4,6-8,16H2,1-2H3,(H,30,35)/b9-5+,15-14+/t17-,18-,21-,23+,24+,26+,27-,29-/m1/s1	AJMKPZXRIKVSAQ-LFOGIAMQSA-N	C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccc(cc1)O)C
NPC156353	MQYXUWHLBZFQQO-VVSKNWLOSA-N	n.a.	n.a.	71749855	426.39	-6.304	5.991	6.931	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20?,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1	MQYXUWHLBZFQQO-VVSKNWLOSA-N	C=C(C)C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]12
NPC156358	GGGUGZHBAOMSFJ-OQQXFSLTSA-N	n.a.	n.a.	11876268	426.39	-6.437	5.433	6.909	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27-,28-,29-,30+/m0/s1	GGGUGZHBAOMSFJ-OQQXFSLTSA-N	CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2C1)O
NPC15636	VZFRNCSOCOPNDB-PVTSPDOWSA-N	n.a.	n.a.	n.a.	311.14	-1.679	4.791	-0.347	7.0	4.0	123.93	7.0	1.0	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10-,11+,13-/m0/s1	VZFRNCSOCOPNDB-PVTSPDOWSA-N	C/C(=C/C=C\[C@H](C)C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
NPC156372	ZZLZJSUGMWPIBU-WYRIXSBYSA-N	n.a.	n.a.	25050515	339.15	-3.317	3.305	3.549	5.0	1.0	51.16	1.0	5.0	InChI=1S/C20H21NO4/c1-11-13-3-4-17-20(25-10-24-17)15(13)9-21-6-5-12-7-18(23-2)16(22)8-14(12)19(11)21/h3-4,7-8,11,19,22H,5-6,9-10H2,1-2H3/t11-,19+/m1/s1	ZZLZJSUGMWPIBU-WYRIXSBYSA-N	C[C@@H]1c2ccc3c(c2CN2CCc4cc(c(cc4[C@H]12)O)OC)OCO3
NPC156373	HMKLOOMRRZKSNM-ZFWWWQNUSA-N	n.a.	n.a.	15558663	204.19	-4.99	4.434	5.099	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3/t13-,15-/m0/s1	HMKLOOMRRZKSNM-ZFWWWQNUSA-N	CC(=C1CC[C@H](C)[C@]21CC=C(C)CC2)C
NPC156376	Tetracentronside B	(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL3290507	90682210	520.19	-3.245	1.406	1.259	11.0	5.0	156.53	10.0	5.0	InChI=1S/C26H32O11/c27-9-16(5-14-1-3-18-20(7-14)35-12-33-18)17(6-15-2-4-19-21(8-15)36-13-34-19)11-32-26-25(31)24(30)23(29)22(10-28)37-26/h1-4,7-8,16-17,22-31H,5-6,9-13H2/t16-,17-,22+,23+,24-,25+,26+/m0/s1	RYQGXMHEFILHCV-DNABOVRESA-N	OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc2c(c1)OCO2
NPC156380	VSHFFGIAFGCZHA-YIZRAAEISA-N	n.a.	n.a.	10837661	460.1	-5.089	2.136	2.976	10.0	3.0	139.11	0.0	4.0	InChI=1S/C19H20N6O4S2/c1-7-17-25-13(10(4)29-17)16(28)22-9(3)19-24-12(6-31-19)15(27)21-8(2)18-23-11(5-30-18)14(26)20-7/h5-9H,1-4H3,(H,20,26)(H,21,27)(H,22,28)/t7-,8+,9-/m0/s1	VSHFFGIAFGCZHA-YIZRAAEISA-N	C[C@H]1c2nc(c(C)o2)C(=N[C@@H](C)c2nc(cs2)C(=N[C@H](C)c2nc(cs2)C(=N1)O)O)O
NPC156393	(2S,3S)-3-Hydroxy-2,5,7-Trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyethyl]-2,3-Dihydroinden-1-One	(2S,3S)-3-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one	CHEMBL1892637	44201982	396.18	-1.981	0.455	0.514	8.0	5.0	136.68	5.0	3.0	InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13+,15-,17+,18-,19+,20+/m0/s1	VKDMMOFAMUXTQZ-VTNBQNSRSA-N	OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@H]([C@@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC156410	MTTZZBYDFMAIFV-FMFNIBDDSA-N	n.a.	n.a.	14078133	500.24	-5.963	3.734	3.951	8.0	1.0	92.68	8.0	3.0	InChI=1S/C28H36O8/c1-10-14(2)28(30)36-27-21-17(12-19(31-5)25(27)34-8)11-15(3)16(4)23(29)18-13-20(32-6)24(33-7)26(35-9)22(18)21/h10,12-13,15-16,23,29H,11H2,1-9H3/b14-10-/t15-,16-,23-/m1/s1	MTTZZBYDFMAIFV-FMFNIBDDSA-N	C/C=C(/C)\C(=O)Oc1c2-c3c(cc(c(c3OC)OC)OC)[C@@H]([C@H](C)[C@H](C)Cc2cc(c1OC)OC)O
NPC156422	UICBHOXXGLYZJH-UHFFFAOYSA-N	n.a.	n.a.	114943	232.11	-5.769	3.856	4.568	1.0	0.0	3.88	0.0	4.0	InChI=1S/C17H14N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,11-12H,9-10H2/q+1	UICBHOXXGLYZJH-UHFFFAOYSA-N	c1ccc2c[n+]3CCc4ccccc4-c3cc2c1
NPC156432	Artobiloxanthone	n.a.	CHEMBL1099162	46887866	434.14	-4.566	2.891	5.033	7.0	3.0	117.2	1.0	5.0	InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3/t12-/m1/s1	ZIYAGIMFLYOZDS-GFCCVEGCSA-N	CC(=C)[C@H]1Cc2c(c3c1c(O)c(O)cc3O)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C
NPC156433	GQYXXDVCGIBQDX-SWLSCSKDSA-N	n.a.	n.a.	23426955	216.15	-4.104	2.53	2.796	1.0	1.0	20.23	2.0	2.0	InChI=1S/C15H20O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,12,16H,1,8-10H2,2-3H3/t12-,15+/m0/s1	GQYXXDVCGIBQDX-SWLSCSKDSA-N	C=C1CC[C@](C)([C@H]1C)c1ccc(cc1)CO
NPC156448	PEUUVVGQIVMSAW-AHWCRGGASA-N	n.a.	n.a.	11870582	386.17	-3.972	3.173	2.919	6.0	0.0	55.38	6.0	4.0	InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21-,22-/m1/s1	PEUUVVGQIVMSAW-AHWCRGGASA-N	COc1ccc(cc1OC)[C@@H]1[C@@H]2CO[C@H](c3ccc(c(c3)OC)OC)[C@@H]2CO1
NPC156455	AFCSUOXCXZGHKG-VOVKCACBSA-N	n.a.	n.a.	101409383	386.17	-4.876	2.786	5.043	6.0	2.0	100.9	7.0	2.0	InChI=1S/C22H26O6/c1-6-13(4)21(27)28-22(5,10-9-12(2)3)14-11-17(25)18-15(23)7-8-16(24)19(18)20(14)26/h7-9,11,13,23-24H,6,10H2,1-5H3/t13?,22-/m1/s1	AFCSUOXCXZGHKG-VOVKCACBSA-N	CCC(C)C(=O)O[C@](C)(CC=C(C)C)C1=CC(=O)c2c(ccc(c2C1=O)O)O
NPC156457	Sophoricoside	5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one	CHEMBL486626	5321398	432.11	-4.008	0.985	0.633	10.0	6.0	170.05	4.0	4.0	InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1	ISQRJFLLIDGZEP-CMWLGVBASA-N	c1cc(ccc1c1coc2cc(cc(c2c1=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC156461	Adenosine	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol	CHEMBL477	60961	267.1	-1.081	-1.195	-2.028	9.0	5.0	140.27	2.0	3.0	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	OIRDTQYFTABQOQ-KQYNXXCUSA-N	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
NPC156463	HMPKLQSTGKMRSG-XCMVFPFKSA-N	n.a.	n.a.	10342088	436.12	-5.387	2.701	3.449	8.0	2.0	107.59	4.0	5.0	InChI=1S/C23H32O7/c1-21-5-4-14-15(3-2-13-7-16(25)17(26)8-22(13,14)11-24)23(21,29)9-18(27)20(21)12-6-19(28)30-10-12/h6,11,13-18,20,25-27,29H,2-5,7-10H2,1H3/t13-,14-,15+,16+,17+,18+,20-,21+,22+,23-/m0/s1	HMPKLQSTGKMRSG-XCMVFPFKSA-N	C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]([C@@H](C[C@]34C=O)O)O)[C@]2(C[C@H]([C@@H]1C1=CC(=O)OC1)O)O
NPC156469	BTRYMTRPHJVMRG-UHFFFAOYSA-N	n.a.	n.a.	5088906	362.17	-2.852	1.579	0.815	6.0	2.0	93.06	0.0	5.0	InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3	BTRYMTRPHJVMRG-UHFFFAOYSA-N	C=C1C2CC(C3C4(CCCC5(C)COC(C45)O)COC(=O)C3(C2)C1=O)O
NPC156470	BRRDATYVUWMJSQ-AATRIKPKSA-N	n.a.	n.a.	124519056	261.14	-3.808	3.295	2.677	4.0	0.0	38.77	5.0	2.0	InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+	BRRDATYVUWMJSQ-AATRIKPKSA-N	COc1cc(/C=C/C(=O)N2CCCC2)cc(c1)OC
NPC156482	DHUDRGOPTAAHRB-ARSDKDGVSA-N	n.a.	n.a.	121596197	254.19	-3.812	3.076	2.812	3.0	2.0	49.69	1.0	3.0	InChI=1S/C15H26O3/c1-9(2)10-5-6-13(3)11(10)12-14(4,16)7-8-15(13,17)18-12/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1	DHUDRGOPTAAHRB-ARSDKDGVSA-N	CC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H]1[C@@](C)(CC[C@@]2(O)O1)O
NPC156486	ZTJHDEXGCKAXRZ-UHFFFAOYSA-N	n.a.	n.a.	101945	304.09	-2.493	1.274	0.983	6.0	3.0	96.22	4.0	3.0	InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2	ZTJHDEXGCKAXRZ-UHFFFAOYSA-N	C=CC=CCCC=C
NPC156501	OZVSZAQHQAHZNC-UGESXGAOSA-N	n.a.	n.a.	54178080	420.31	-3.496	2.474	4.15	7.0	5.0	127.45	21.0	0.0	InChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-17-19(25)22(28)21(27)18(24)16-23/h18-19,21-25,27-28H,2-17H2,1H3/t18-,19-,21-,22-/m1/s1	OZVSZAQHQAHZNC-UGESXGAOSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
NPC156502	Dehydroconiferyl Alcohol	4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol	CHEMBL1761712	11078843	358.14	-3.488	2.151	1.896	6.0	3.0	88.38	6.0	3.0	InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1	KUSXBOZNRPQEON-GWKPYITFSA-N	OC/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O
NPC15652	YUPSFIUMVWFKIR-SZHCGUONSA-N	n.a.	n.a.	n.a.	250.16	-2.351	2.615	3.094	3.0	0.0	43.37	4.0	1.0	InChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3/b10-6-/t12-,14-/m1/s1	YUPSFIUMVWFKIR-SZHCGUONSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@H](CC=C(C)C1=O)C(C)C
NPC156522	LMLDNMHDNFCNCW-UHFFFAOYSA-N	n.a.	n.a.	442788	316.09	-3.951	2.767	2.955	6.0	2.0	85.22	3.0	3.0	InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3	LMLDNMHDNFCNCW-UHFFFAOYSA-N	COc1ccc(C2COc3cc(cc(c3C2=O)O)O)c(c1)OC
NPC156528	MQCIJEYGQHWJFX-VZNPGGIZSA-N	n.a.	n.a.	10982109	668.33	-4.294	2.557	1.978	12.0	4.0	152.31	10.0	8.0	InChI=1S/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1	MQCIJEYGQHWJFX-VZNPGGIZSA-N	CCO[C@@H]1C[C@@H]2[C@H]([C@@H](OCC)O1)[C@]1(CO)[C@H]([C@H]2OC(=O)c2ccc(cc2)O)O1
NPC15654	JQRWWSPNQHLXDY-GVDBMIGSSA-N	n.a.	n.a.	12443127	286.12	-2.917	2.516	2.407	4.0	3.0	69.92	2.0	3.0	InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1	JQRWWSPNQHLXDY-GVDBMIGSSA-N	c1cc(ccc1[C@@H]1C[C@H](c2ccc(cc2)O)OC[C@H]1O)O
NPC156544	YRQLKHIYTFTZSB-MRVPVSSYSA-N	n.a.	n.a.	93515731	524.18	-2.131	4.526	6.591	7.0	3.0	105.45	2.0	7.0	InChI=1S/C12H12N2O2/c15-12(16)8-5-13-6-10-11(8)7-3-1-2-4-9(7)14-10/h1-4,8,13-14H,5-6H2,(H,15,16)/t8-/m1/s1	YRQLKHIYTFTZSB-MRVPVSSYSA-N	c1ccc2c(c1)c1[C@@H](CNCc1[nH]2)C(=O)O
NPC156549	IWQMOXUVJMFHQV-OFLZJBCMSA-N	n.a.	n.a.	16133920	362.14	-1.824	0.709	0.973	7.0	2.0	110.13	5.0	1.0	InChI=1S/2C82H56O53/c83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)82(120,135-64)81(46,118)119;83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)81(118,119)82(46,120)135-64/h2*1-14,40-41,46,62-63,65-68,79-80,83-94,96-107,118-120H,15-16H2/t40?,41?,46-,62?,63?,65?,66?,67?,68?,79?,80?,82-;40?,41?,46-,62?,63?,65?,66?,67?,68?,79?,80?,82+/m00/s1	IWQMOXUVJMFHQV-OFLZJBCMSA-N	c1c(cc(c(c1O)O)O)C(=O)OCC1C(C(C2C(O1)OC(=O)c1cc(c(c(c1Oc1c(cc3c(-c4c(cc(c(c4O)O)O)C(=O)OC4C5C(COC3=O)OC(C4OC(=O)c3cc(c(c4c3[C@@H]3C(=CC(=O)[C@](C3(O)O)(O)O4)C(=O)O5)O)O)OC(=O)c3cc(c(c(c3)O)O)O)c1O)Oc1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O.c1c(cc(c(c1O)O)O)C(=O)OCC1C(C(C2C(O1)OC(=O)c1cc(c(c(c1Oc1c(cc3c(-c4c(cc(c(c4O)O)O)C(=O)OC4C5C(COC3=O)OC(C4OC(=O)c3cc(c(c4c3[C@@H]3C(=CC(=O)C([C@]3(O)O4)(O)O)C(=O)O5)O)O)OC(=O)c3cc(c(c(c3)O)O)O)c1O)Oc1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC156552	OGQHKGNLUBCRDN-QKCUJYLTSA-N	n.a.	n.a.	11405320	348.19	-3.487	2.631	2.641	5.0	4.0	94.06	0.0	5.0	InChI=1S/C20H28O5/c1-9-15-11(25-17(9)23)6-13-18(2)5-4-10-8-19(10,3)12(18)7-14(21)20(13,24)16(15)22/h10-14,16,21-22,24H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,16+,18-,19+,20+/m0/s1	OGQHKGNLUBCRDN-QKCUJYLTSA-N	CC1=C2[C@@H](C[C@@H]3[C@@]4(C)CC[C@H]5C[C@@]5(C)[C@@H]4C[C@@H]([C@]3([C@@H]2O)O)O)OC1=O
NPC156572	NAAYGGKVCGAQLJ-NOBNSKNTSA-N	n.a.	n.a.	n.a.	478.29	-4.994	3.619	4.545	7.0	0.0	91.43	10.0	2.0	InChI=1S/C27H42O7/c1-10-17(5)25(29)32-21-14-16(4)12-11-13-27(9)24(34-27)23(22(21)15(2)3)33-26(30)18(6)19(7)31-20(8)28/h10,12,15,18-19,21-24H,11,13-14H2,1-9H3/b16-12+,17-10+/t18-,19+,21-,22+,23+,24-,27-/m1/s1	NAAYGGKVCGAQLJ-NOBNSKNTSA-N	C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/CC[C@]2(C)[C@@H]([C@H]([C@H]1C(C)C)OC(=O)[C@H](C)[C@H](C)OC(=O)C)O2)/C
NPC15658	(-)-Catechin	(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	CHEMBL200715	73160	290.08	-3.092	1.219	1.16	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1	PFTAWBLQPZVEMU-HIFRSBDPSA-N	c1cc(c(cc1[C@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O)O)O
NPC15659	Scirpusin B	4-[(E)-2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol	CHEMBL514088	5458999	486.13	-3.509	3.271	3.84	8.0	7.0	150.84	4.0	5.0	InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+	MTYSFTYBAMMIGE-HNQUOIGGSA-N	C(=C\c1cc(cc2c1C(c1cc(cc(c1)O)O)C(c1ccc(c(c1)O)O)O2)O)/c1ccc(c(c1)O)O
NPC156590	4-Hydroxyloncarpin	(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL362378	5889042	322.12	-3.752	3.853	4.611	4.0	2.0	66.76	3.0	3.0	InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+	IQHPDUUSMBMDGN-WEVVVXLNSA-N	CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(cc3)O)c2O)O1
NPC156593	OJYAVFSVHFLUKN-OSFYFWSMSA-N	n.a.	n.a.	13995524	496.16	-3.323	-0.236	0.443	12.0	6.0	184.6	7.0	8.0	InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,13+,15+/m1/s1	OJYAVFSVHFLUKN-OSFYFWSMSA-N	C=C1C[C@@H](C[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O)O
NPC156599	BRMAAADEEFMXPX-UHFFFAOYSA-N	n.a.	n.a.	11000049	268.11	-3.494	2.799	4.161	3.0	3.0	60.69	1.0	1.0	InChI=1S/C17H16O3/c1-11(2)5-7-13-9-16(19)14(8-6-12(3)4)15(10-18)17(13)20/h9,18-20H,1,3,10H2,2,4H3	BRMAAADEEFMXPX-UHFFFAOYSA-N	C=C(C)C#Cc1cc(c(C#CC(=C)C)c(CO)c1O)O
NPC156601	NDJUBPMEWUVPGM-ZETCQYMHSA-N	n.a.	n.a.	21678237	244.11	-4.511	3.489	4.237	3.0	1.0	50.44	0.0	3.0	InChI=1S/C15H16O3/c1-7-4-5-10(16)13-11(7)9(3)12-8(2)6-18-15(12)14(13)17/h6-7,17H,4-5H2,1-3H3/t7-/m0/s1	NDJUBPMEWUVPGM-ZETCQYMHSA-N	C[C@H]1CCC(=O)c2c1c(C)c1c(C)coc1c2O
NPC15661	WESICSBSAXPWBW-AZUAARDMSA-N	n.a.	n.a.	n.a.	300.21	-4.543	4.027	4.558	2.0	1.0	37.3	1.0	3.0	InChI=1S/C20H28O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,18,22H,6-7,10-11H2,1-5H3/t18-,20+/m0/s1	WESICSBSAXPWBW-AZUAARDMSA-N	CC(C)c1cc2CC[C@H]3C(C)(C)CC(=O)C[C@]3(C)c2cc1O
NPC156624	(4R)-Alpha-Terpineol 8-O-Beta-D-(6-O-Galloyl)Glucopyranoside	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL498118	10695593	468.2	-3.114	1.508	2.738	10.0	6.0	166.14	7.0	3.0	InChI=1S/C23H32O10/c1-11-4-6-13(7-5-11)23(2,3)33-22-20(29)19(28)18(27)16(32-22)10-31-21(30)12-8-14(24)17(26)15(25)9-12/h4,8-9,13,16,18-20,22,24-29H,5-7,10H2,1-3H3/t13-,16+,18+,19-,20+,22-/m0/s1	SGZVUALRBMIRIV-AZAWAHRISA-N	CC1=CC[C@@H](CC1)C(O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C
NPC156626	XFKPOLRDQWCGPV-UHFFFAOYSA-N	n.a.	n.a.	102692	116.12	-1.981	2.385	2.543	1.0	0.0	9.23	4.0	0.0	InChI=1S/C7H16O/c1-4-6-7(3)8-5-2/h7H,4-6H2,1-3H3	XFKPOLRDQWCGPV-UHFFFAOYSA-N	CCCC(C)OCC
NPC15663	DMEHEZDQTSCOMP-NIVTXAMTSA-N	n.a.	n.a.	n.a.	326.08	-4.272	1.496	1.894	6.0	0.0	74.97	1.0	5.0	InChI=1S/C18H14O6/c1-18-9(5-6-22-18)15-12(24-18)7-11(21-2)14-8-3-4-10(19)13(8)17(20)23-16(14)15/h5-7,9H,3-4H2,1-2H3/t9-,18+/m0/s1	DMEHEZDQTSCOMP-NIVTXAMTSA-N	C[C@@]12[C@@H](C=CO1)c1c(cc(c3c4CCC(=O)c4c(=O)oc13)OC)O2
NPC156630	Sodium Caprylate	sodium;octanoate	CHEMBL557076	23664772	143.11	-0.788	0.525	0.918	2.0	0.0	40.13	6.0	0.0	InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1	BYKRNSHANADUFY-UHFFFAOYSA-M	CCCCCCCC(=O)[O-].[Na+]
NPC156639	LXIZCUWZTRHPNW-QNVDXHCTSA-N	n.a.	n.a.	101412373	1056.59	-4.243	3.718	3.834	20.0	10.0	294.6	13.0	9.0	InChI=1S/C54H88O20/c1-10-65-46-27(20-26(69-46)19-24(2)3)28-13-17-54(9)30-11-12-34-51(5,6)35(15-16-52(34,7)29(30)14-18-53(28,54)8)71-50-45(44(39(61)33(21-55)70-50)73-48-41(63)38(60)32(57)23-67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,25-29,31-50,55-64H,10,12-18,20-23H2,1-9H3/t25-,26-,27-,28-,29-,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1	LXIZCUWZTRHPNW-QNVDXHCTSA-N	CCO[C@@H]1[C@@H](C[C@H](C=C(C)C)O1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O
NPC156647	RJKBJEZZABBYBA-QZABAPFNSA-N	n.a.	n.a.	n.a.	163.08	-0.367	-1.281	-1.596	5.0	5.0	95.94	0.0	1.0	InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4-,5-,6-/m1/s1	RJKBJEZZABBYBA-QZABAPFNSA-N	C[C@@H]1[C@H]([C@H]([C@H]([C@H](O)O1)O)O)N
NPC156649	PVCUSLRMLOAZHR-NMLFGTDRSA-N	n.a.	n.a.	n.a.	726.22	-4.886	2.149	2.459	16.0	7.0	240.36	12.0	6.0	InChI=1S/C36H38O16/c1-46-25-11-19(8-9-23(25)51-35-33(44)36(45,17-48-35)16-47-28(40)10-7-18-5-3-2-4-6-18)24-14-22(39)29-21(38)12-20(13-26(29)50-24)49-34-32(43)31(42)30(41)27(15-37)52-34/h2-13,24,27,30-35,37-38,41-45H,14-17H2,1H3/t24-,27+,30+,31-,32+,33-,34+,35-,36+/m0/s1	PVCUSLRMLOAZHR-NMLFGTDRSA-N	COc1cc(ccc1O[C@H]1[C@@H]([C@@](COC(=O)C=Cc2ccccc2)(CO1)O)O)[C@@H]1CC(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC156654	Protocatechuic Acid	3,4-dihydroxybenzoic acid	CHEMBL37537	72	154.03	-1.396	1.003	1.041	4.0	3.0	77.76	1.0	1.0	InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)	YQUVCSBJEUQKSH-UHFFFAOYSA-N	OC(=O)c1ccc(c(c1)O)O
NPC156655	YQUVCSBJEUQKSH-UHFFFAOYSA-M	n.a.	n.a.	54675866	154.03	-1.396	1.003	1.041	4.0	3.0	77.76	1.0	1.0	InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1	YQUVCSBJEUQKSH-UHFFFAOYSA-M	c1cc(c(cc1C(=O)O)O)[O-]
NPC156663	TVDGNOQUKHVJSM-VIYDLVMQSA-N	n.a.	n.a.	637101	502.4	-5.145	5.223	6.331	4.0	1.0	55.76	3.0	5.0	InChI=1S/C32H54O4/c1-20(33)35-26-15-16-29(6)23(27(26,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-14-25(34)28(4,5)36-32/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1	TVDGNOQUKHVJSM-VIYDLVMQSA-N	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CC[C@@H](C(C)(C)O2)O)C1(C)C
NPC15667	XZYCFPQDVLVQIF-XNSVGLNPSA-N	n.a.	n.a.	n.a.	332.2	-4.335	3.948	3.851	4.0	1.0	66.9	0.0	4.0	InChI=1S/C20H28O4/c1-10-8-13-12(18(13,3)4)6-7-19(5)17(24-19)14-15(21)11(2)9-20(14,23)16(10)22/h9-10,12-14,17,23H,6-8H2,1-5H3/t10-,12+,13-,14+,17+,19+,20-/m1/s1	XZYCFPQDVLVQIF-XNSVGLNPSA-N	C[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]([C@@H]4C(=O)C(=C[C@@]4(C1=O)O)C)O3)C2(C)C
NPC156672	XJRMFKRYVTYFPN-HDUPCWOSSA-N	n.a.	n.a.	13071599	328.13	-3.891	3.225	3.657	5.0	1.0	72.81	1.0	5.0	InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13+,14-,15-,19-/m1/s1	XJRMFKRYVTYFPN-HDUPCWOSSA-N	C[C@@H]1C[C@@H]2C3=C(CCC[C@@H]3[C@]31C[C@H](c1ccoc1)OC3=O)C(=O)O2
NPC156679	IKTUZVAVHCTHSU-ULZPOIKGSA-N	n.a.	n.a.	10880921	294.11	-3.897	0.423	0.763	6.0	2.0	88.52	1.0	5.0	InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1	IKTUZVAVHCTHSU-ULZPOIKGSA-N	C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3(C)[C@@](CO1)([C@H]1[C@@H]([C@@]23O)O1)O
NPC156681	8Alpha-O-(3,4-Dihydroxy-2-Methylenebutanoyloxy)-15-Oxo-5,7Alphah,6Betah-Eleman-1,3,11(13)-Trien-6,12-Olide	[(3aR,4S,6S,7R,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate	CHEMBL465547	13006379	376.15	-2.393	0.554	0.312	7.0	2.0	110.13	8.0	2.0	InChI=1S/C20H24O7/c1-6-20(5)7-14(26-18(24)11(3)13(23)9-22)15-12(4)19(25)27-17(15)16(20)10(2)8-21/h6,8,13-17,22-23H,1-4,7,9H2,5H3/t13-,14-,15+,16+,17-,20+/m0/s1	UKOKIVWGORCEQR-XFNMEUKGSA-N	C=C[C@]1(C)C[C@@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O)OC(=O)C(=C)[C@H](CO)O
NPC156682	NEIGQRKMHFDLTK-WHXQJPIOSA-N	n.a.	n.a.	101281330	646.28	-4.001	2.806	3.819	10.0	3.0	144.28	10.0	7.0	InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1	NEIGQRKMHFDLTK-WHXQJPIOSA-N	CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@]23[C@@H]4C=C(C)C(=O)[C@]4([C@@H]([C@]4(CO)[C@H]([C@H]2[C@@H]2[C@@]1(C(=C)C)O[C@@](c1ccccc1)(O2)O3)O4)O)O
NPC15669	RCYULYLGINZBIT-UWTJHCRBSA-N	n.a.	n.a.	n.a.	406.2	-3.578	1.766	1.533	7.0	1.0	94.59	3.0	3.0	InChI=1S/C22H30O7/c1-13-8-6-9-21(4,29-25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21-,22+/m1/s1	RCYULYLGINZBIT-UWTJHCRBSA-N	C/C/1=C\CC[C@](C)(/C=C/C[C@@]2(C)[C@H](C[C@@H]3C(=C)C(=O)O[C@H]3[C@H]1OC(=O)C)O2)OO
NPC156692	Mumeose C	[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL3262773	71734603	614.18	-2.212	-0.04	0.077	16.0	5.0	234.04	15.0	3.0	InChI=1S/C27H34O16/c1-13(30)37-11-19-21(35)23(38-14(2)31)24(39-15(3)32)26(40-19)43-27(12-29)25(22(36)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1	RVECJMKUWCVVGH-PZHMIARSSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)/C=C/c1ccc(cc1)O)OC(=O)C)OC(=O)C)O
NPC156694	LOSNTJHBTWBJCC-BSRAEICTSA-N	n.a.	n.a.	n.a.	1078.56	-3.375	1.74	1.69	23.0	13.0	355.29	16.0	9.0	InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22-,23-,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50+,51+,52+/m0/s1	LOSNTJHBTWBJCC-BSRAEICTSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]23C)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC156696	NOVQBNCKPZHQLI-HYFKJSNESA-N	n.a.	n.a.	101660736	1370.64	-2.568	0.124	-0.077	32.0	19.0	512.2	17.0	11.0	InChI=1S/C63H102O32/c1-24-44(90-50-40(77)35(72)28(69)19-84-50)46(92-55-48(81)62(83,22-67)23-86-55)43(80)52(87-24)93-47-36(73)29(70)20-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71)94-53-42(79)45(38(75)31(18-65)89-53)91-51-41(78)39(76)37(74)30(17-64)88-51/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,27-,28+,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60+,61+,62+,63+/m0/s1	NOVQBNCKPZHQLI-HYFKJSNESA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC156704	Bufobutanoic Acid	4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid	CHEMBL1760552	10612485	276.11	-2.009	0.089	0.167	6.0	4.0	102.42	7.0	2.0	InChI=1S/C14H16N2O4/c17-10-1-2-12-11(7-10)9(8-16-12)5-6-15-13(18)3-4-14(19)20/h1-2,7-8,16-17H,3-6H2,(H,15,18)(H,19,20)	HGOQFBPGMIWJLR-UHFFFAOYSA-N	c1cc2c(cc1O)c(CCN=C(CCC(=O)O)O)c[nH]2
NPC156705	HDVXJTYHXDVWQO-SNPRPXQTSA-N	n.a.	n.a.	10198387	222.2	-4.383	3.673	3.959	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m1/s1	HDVXJTYHXDVWQO-SNPRPXQTSA-N	CC(C)[C@@H]1CC[C@]2(C)CCCC(=O)[C@]2(C)C1
NPC156709	Cimicifugic Acid C	(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid	CHEMBL1095595	6450178	418.09	-2.275	0.894	1.677	10.0	6.0	181.82	9.0	2.0	InChI=1S/C20H18O10/c21-13-5-1-11(2-6-13)4-8-16(24)30-17(18(25)26)20(29,19(27)28)10-12-3-7-14(22)15(23)9-12/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1	NIDSBIYSGNHVDL-ZUVWSUMTSA-N	O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O)/C=C/c1ccc(cc1)O
NPC156717	UWUHQLNYNJVAQQ-NWOPTMMHSA-N	n.a.	n.a.	n.a.	371.17	-3.12	1.636	1.256	6.0	1.0	76.07	2.0	5.0	InChI=1S/C21H25NO5/c1-12-15(10-23)14-9-21(25)20(7-8-27-21)17-5-3-4-6-18(17)22(13(2)24)19(20)16(14)11-26-12/h3-6,10,12,14-16,19,25H,7-9,11H2,1-2H3/t12-,14+,15-,16-,19+,20+,21+/m1/s1	UWUHQLNYNJVAQQ-NWOPTMMHSA-N	C[C@@H]1[C@@H](C=O)[C@@H]2C[C@]3([C@@]4(CCO3)c3ccccc3N(C(=O)C)[C@H]4[C@@H]2CO1)O
NPC156719	NLJJSPKWNBUDNS-UHFFFAOYSA-N	n.a.	n.a.	11742759	254.22	-3.383	3.177	5.184	2.0	1.0	37.3	13.0	0.0	InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3	NLJJSPKWNBUDNS-UHFFFAOYSA-N	CC1Cc2cc(c(c(c2-c2c(cc(c(c2OC)OC)OC)CC1(C)O)O)OC)OC
NPC156725	TXSIFZZILWRCIY-GKNPPSSESA-N	n.a.	n.a.	10332360	250.16	-3.06	2.374	2.342	3.0	1.0	46.53	0.0	2.0	InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12-,13+,14-/m1/s1	TXSIFZZILWRCIY-GKNPPSSESA-N	C/C/1=C\CC/C(=C/[C@H]2[C@H]([C@@H](C)C(=O)O2)[C@@H](C1)O)/C
NPC156728	Bidebiline D	n.a.	CHEMBL504625	10054040	584.19	-10.386	4.273	8.106	8.0	2.0	79.44	3.0	10.0	InChI=1S/C36H28N2O6/c1-39-19-3-5-21-23(13-19)31-27-17(11-25-35(31)43-15-41-25)7-9-37-33(27)29(21)30-22-6-4-20(40-2)14-24(22)32-28-18(8-10-38-34(28)30)12-26-36(32)44-16-42-26/h3-6,11-14,37-38H,7-10,15-16H2,1-2H3	HXKKJKCNOAUCEJ-UHFFFAOYSA-N	COc1ccc2c(c1)c1c3OCOc3cc3c1c(c2c1c2NCCc4c2c(c2c1ccc(c2)OC)c1c(c4)OCO1)NCC3
NPC156744	NBUYFBLGWAUSQK-OWOJBTEDSA-N	n.a.	n.a.	16131123	222.16	-3.8	2.887	3.034	2.0	0.0	29.6	0.0	3.0	InChI=1S/C82H54O52/c83-14-36-67-64(109)70(132-80(121)23-12-31(90)53(98)59(104)43(23)41-21(78(119)130-67)10-29(88)51(96)57(41)102)82(129-36)134-74(115)17-4-32(91)65-34(6-17)127-66-35(126-65)13-24-44(61(66)106)39-19(8-27(86)49(94)55(39)100)76(117)124-15-37-68(131-79(120)22-11-30(89)52(97)58(103)42(22)40-20(77(118)128-37)9-28(87)50(95)56(40)101)81(123-2-1-122-75(24)116)133-73(114)16-3-25(84)47(92)33(5-16)125-69-46(72(112)113)45(60(105)62(107)63(69)108)38-18(71(110)111)7-26(85)48(93)54(38)99/h1-13,36-37,64,67-68,70,81-109H,14-15H2,(H,110,111)(H,112,113)/b2-1+	NBUYFBLGWAUSQK-OWOJBTEDSA-N	C\1=C/OC(C2C(COC(=O)c3cc(c(c(c3-c3c(cc4c(c3O)Oc3cc(cc(c3O4)O)C(=O)OC3C4C(C(C(CO)O3)OC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O4)O)O)O)O)C(=O)O1)O)O)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)OC(=O)c1cc(c(c(c1)Oc1c(c(c2c(cc(c(c2O)O)O)C(=O)O)c(c(c1O)O)O)C(=O)O)O)O
NPC156745	ALKHEZOKTHCOBM-MGZHOKCZSA-N	n.a.	CHEMBL518848	5281385	512.28	-4.644	2.933	3.915	7.0	2.0	110.13	9.0	4.0	InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21+,22-,23+,26-,27-,29+,30-/m1/s1	ALKHEZOKTHCOBM-MGZHOKCZSA-N	CCC/C=C/C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]2([C@@H]3C=C(C)C(=O)[C@H]3CC(=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C)CO)O
NPC156749	YOWUDEPRYODFBZ-JTQLQIEISA-N	n.a.	n.a.	11052961	236.18	-2.553	3.15	2.959	2.0	2.0	40.46	2.0	2.0	InChI=1S/C10H12O5/c1-2-10(13)7-3-4-14-8(11)6(7)5-15-9(10)12/h13H,2-5H2,1H3/t10-/m0/s1	YOWUDEPRYODFBZ-JTQLQIEISA-N	CC[C@@]1(C2=C(COC1=O)C(=O)OCC2)O
NPC156750	MKPMHJQMNACGDI-VHSXEESVSA-N	n.a.	n.a.	11105550	152.12	-1.393	1.557	2.421	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1	MKPMHJQMNACGDI-VHSXEESVSA-N	C=C(C)[C@H]1C=C[C@](C)(CC1)O
NPC156755	AGESONJCHQVONG-NHDVYDBQSA-N	n.a.	n.a.	46849043	708.28	-2.823	3.567	7.547	13.0	8.0	231.51	12.0	5.0	InChI=1S/C38H44O13/c1-15(2)7-21(40)30-25(44)10-20(39)18(35(30)48)13-38-34(33-28(47)12-27(46)32(37(33)51-38)23(42)9-17(5)6)19(14-50-38)29-24(43)11-26(45)31(36(29)49)22(41)8-16(3)4/h10-12,15-17,19,34,39,43-49H,7-9,13-14H2,1-6H3/t19-,34-,38+/m0/s1	AGESONJCHQVONG-NHDVYDBQSA-N	CC(C)CC(=O)c1c(cc(c(C[C@@]23[C@@H]([C@@H](CO2)c2c(cc(c(C(=O)CC(C)C)c2O)O)O)c2c(cc(c(C(=O)CC(C)C)c2O3)O)O)c1O)O)O
NPC156768	2-Ethylfuran	2-ethylfuran	CHEMBL2269084	18554	96.06	-1.955	2.269	2.241	1.0	0.0	13.14	1.0	1.0	InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3	HLPIHRDZBHXTFJ-UHFFFAOYSA-N	CCc1ccco1
NPC156769	GRXDYDUQABKXJW-GSFVOJMSSA-N	n.a.	n.a.	101151011	316.15	-3.236	-0.095	-0.037	7.0	5.0	119.61	0.0	5.0	InChI=1S/C15H24O7/c1-10-7-21-15(20)6-13(8(16)9(22-15)12(10,3)18)11(2,17)4-5-14(10,13)19/h8-9,16-20H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,13+,14+,15-/m1/s1	GRXDYDUQABKXJW-GSFVOJMSSA-N	C[C@@]12CO[C@@]3(C[C@]4([C@@H]([C@H]([C@]1(C)O)O3)O)[C@](C)(CC[C@]24O)O)O
NPC156776	JEGUVXRNDRXUDN-BWPNAZKDSA-N	n.a.	n.a.	n.a.	302.22	-4.46	4.203	4.732	2.0	1.0	37.3	5.0	2.0	InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,16-17H,1-3,7-13H2,4-5H3,(H,21,22)/t16-,17+,19-,20+/m1/s1	JEGUVXRNDRXUDN-BWPNAZKDSA-N	C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
NPC156784	MQPHVIPKLRXGDJ-BWZBUEFSSA-N	n.a.	n.a.	6452089	492.13	-3.697	1.038	1.333	12.0	6.0	188.51	6.0	4.0	InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8-/m1/s1	MQPHVIPKLRXGDJ-BWZBUEFSSA-N	C[C@@H]1[C@H]2C[C@H](CC1=O)C2(C)C
NPC156785	Quercetin 3-O-Alpha-L-Rhamnopyranosyl(1->6)-(4-O-Trans-P-Coumaroyl)-Beta-D-Galactopyranoside	[(2R,3R,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL445272	13942386	756.19	-4.111	0.728	2.376	18.0	10.0	295.73	10.0	6.0	InChI=1S/C36H36O18/c1-14-26(43)28(45)30(47)35(50-14)49-13-23-33(53-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)36(52-23)54-34-27(44)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-31,33,35-41,43,45-48H,13H2,1H3/b9-4+/t14-,23+,26-,28+,29+,30+,31+,33-,35+,36-/m0/s1	HLWFQXZBFQLASS-JYDPESBISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O)O)OC(=O)/C=C/c2ccc(cc2)O)O1)O)O)O
NPC156788	HDLFDRNEHPOIHC-OMACXJQVSA-N	n.a.	n.a.	n.a.	226.05	-5.162	1.681	4.071	1.0	0.0	23.06	1.0	0.0	InChI=1S/C14H10OS/c1-4-6-8-9-11-13-14(16(3)15)12-10-7-5-2/h4,13H,1H2,2-3H3/b14-13-/t16-/m1/s1	HDLFDRNEHPOIHC-OMACXJQVSA-N	C=CC#CC#C/C=C(/C#CC#CC)\[S@](=O)C
NPC156798	SPNRZPGMBDYJAQ-BGTLSDLQSA-N	n.a.	n.a.	10266030	286.19	-5.221	4.319	4.724	2.0	0.0	26.3	3.0	2.0	InChI=1S/C19H26O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h5,8,16-18H,1,3,6-7,9-13H2,2H3/b14-8+/t16-,17+,18+/m1/s1	SPNRZPGMBDYJAQ-BGTLSDLQSA-N	C=C=CCC[C@H]1[C@H]2CC/C(=C/CCC(=C)[C@@H]2COC1=O)/C
NPC156800	CHMBCKMSXBNZSX-YOTCBVDASA-N	n.a.	n.a.	5316035	326.27	-4.733	3.704	4.143	2.0	1.0	24.39	1.0	5.0	InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,13-14,16-20,23H,5-12H2,1-3H3/t14?,16?,17?,18?,19?,20?,21-,22?/m0/s1	CHMBCKMSXBNZSX-YOTCBVDASA-N	CC1C2CCC3C4CC=C5CC(CC[C@]5(C)C4CCC23C=N1)NC
NPC156804	Longifolicin	(2S)-4-[(8R,11R)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one	CHEMBL504169	177313	580.47	-6.673	4.739	9.231	6.0	4.0	103.29	26.0	2.0	InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(37)33-25-26-34(41-33)32(38)24-23-30(36)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1	NQASYAKOVOEALH-YZDQYAEISA-N	CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@H]([C@@H](CC[C@@H](CCCCCCCC2=C[C@H](C)OC2=O)O)O)O1)O
NPC156818	(-)-Epiafzelechin Gallate	[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL159706	467295	426.1	-4.005	1.776	2.859	9.0	6.0	156.91	4.0	4.0	InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)21-19(9-14-15(25)7-13(24)8-18(14)30-21)31-22(29)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1	SDZPYNMXGUHFMZ-TZIWHRDSSA-N	c1cc(ccc1[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O
NPC156837	MHGLNDDJLDJDBG-ONYSRWDTSA-N	n.a.	n.a.	14313592	442.38	-5.314	5.205	6.675	2.0	2.0	40.46	5.0	5.0	InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23+,24+,25+,27-,28+,29-,30+/m1/s1	MHGLNDDJLDJDBG-ONYSRWDTSA-N	C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O)O
NPC156840	4-Ethyl-2-Methoxyphenol	4-ethyl-2-methoxyphenol	CHEMBL3186900	62465	152.08	-2.083	2.525	2.387	2.0	1.0	29.46	2.0	1.0	InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3	CHWNEIVBYREQRF-UHFFFAOYSA-N	CCc1ccc(c(c1)OC)O
NPC156842	GEZHEQNLKAOMCA-LPYMAVHISA-N	n.a.	n.a.	5380091	628.3	-3.117	4.743	7.952	8.0	2.0	119.36	8.0	7.0	InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+	GEZHEQNLKAOMCA-LPYMAVHISA-N	CC(=CCCC1(C)C=Cc2c(c3C(=O)C4=CC5CC6C(C)(C)OC(C/C=C(\C)/C(=O)O)(C5=O)C46Oc3c(CC=C(C)C)c2O1)O)C
NPC156848	ZEWVAPFFMNCYFL-OMXCZTTESA-N	n.a.	n.a.	24865740	930.52	-3.904	1.174	2.178	18.0	8.0	254.14	11.0	8.0	InChI=1S/C47H78O18/c1-22-39(52)31(56-8)19-37(58-22)63-41-24(3)60-36(18-30(41)50)65-42-25(4)61-38(20-32(42)57-9)64-40-23(2)59-35(17-29(40)49)62-28-11-12-43(6)27(16-28)10-13-46(54)33(43)21-34(51)44(7)45(53,26(5)48)14-15-47(44,46)55/h10,22-26,28-42,48-55H,11-21H2,1-9H3/t22-,23-,24-,25-,26-,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44-,45-,46+,47-/m1/s1	ZEWVAPFFMNCYFL-OMXCZTTESA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)([C@@H](C)O)O)O)O)C1)OC)O
NPC156851	UTUISHMYVAZILQ-NBJODKRESA-N	n.a.	n.a.	16109840	578.14	-4.497	2.529	3.549	12.0	6.0	196.35	8.0	5.0	InChI=1S/C30H26O12/c31-14-24-29(42-25(36)10-3-15-1-6-17(32)7-2-15)27(37)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-13,24,27-34,37-38H,14H2/b10-3-/t24-,27-,28-,29-,30-/m1/s1	UTUISHMYVAZILQ-NBJODKRESA-N	c1cc(ccc1/C=C\C(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)Oc1cc(c2c(=O)cc(c3ccc(cc3)O)oc2c1)O)O
NPC156854	Isomarchantin C	n.a.	CHEMBL462746	13831039	424.17	-6.462	4.468	6.458	4.0	2.0	58.92	0.0	6.0	InChI=1S/C28H24O4/c29-25-16-12-21-9-13-22-4-2-6-26(30)28(22)32-24-5-1-3-20(17-24)8-7-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2	NTXTVDLVUWOMKO-UHFFFAOYSA-N	Oc1cccc2c1Oc1cccc(c1)CCc1ccc(Oc3cc(CC2)ccc3O)cc1
NPC156856	KNSVBXYIPSLXCS-HNJRGHQBSA-N	n.a.	n.a.	n.a.	334.21	-3.389	2.91	3.463	4.0	1.0	63.6	3.0	2.0	InChI=1S/C20H30O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h7,16-17,23H,8-11H2,1-6H3/t16-,17+,19-,20-/m0/s1	KNSVBXYIPSLXCS-HNJRGHQBSA-N	CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@]1(C)O
NPC156858	JHJRJJRSKZLTFQ-AEZYHTSRSA-N	n.a.	n.a.	102051868	850.36	-2.986	1.139	1.825	18.0	8.0	293.34	7.0	8.0	InChI=1S/C42H58O18/c1-37(2)19-7-10-41(6)30(18(43)13-16-17-14-42(35(53)54)15-21(57-36(42)55)38(17,3)11-12-40(16,41)5)39(19,4)9-8-20(37)56-34-29(25(47)24(46)28(59-34)32(51)52)60-33-26(48)22(44)23(45)27(58-33)31(49)50/h13,17,19-30,33-34,44-48H,7-12,14-15H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t17-,19-,20-,21+,22-,23-,24-,25-,26+,27-,28-,29+,30+,33-,34+,38+,39-,40+,41+,42+/m0/s1	JHJRJJRSKZLTFQ-AEZYHTSRSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@]6(C[C@H]([C@]5(C)CC[C@@]34C)OC6=O)C(=O)O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
NPC156860	NBUBCJBQVQEAAC-GFCCVEGCSA-N	n.a.	n.a.	n.a.	456.18	-4.913	0.64	2.224	8.0	1.0	108.36	0.0	6.0	InChI=1S/C15H22O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-10,12H,6H2,1-5H3/t12-/m1/s1	NBUBCJBQVQEAAC-GFCCVEGCSA-N	CC[C@@H](C)C(=O)Oc1cc(C)ccc1C(C)C
NPC156865	TUFKWTIZKAZNKT-XAZWDOJMSA-N	n.a.	n.a.	n.a.	367.14	-2.554	2.648	2.746	6.0	1.0	60.39	0.0	6.0	InChI=1S/C20H28O4/c1-13-6-9-20-12-24-18(22)15(20)4-3-5-16(20)19(13,2)8-7-14-10-17(21)23-11-14/h4,13-14,16H,3,5-12H2,1-2H3/t13-,14-,16+,19-,20+/m0/s1	TUFKWTIZKAZNKT-XAZWDOJMSA-N	C[C@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC[C@H]1CC(=O)OC1
NPC156869	Quercetin 3-O-Beta-D-Glucopyranosyl-4-O-Beta-D-Glucopyranoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one	CHEMBL1097317	5320834	626.15	-3.128	-0.492	-0.793	17.0	11.0	289.66	7.0	5.0	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1	FDRQPMVGJOQVTL-DEFKTLOSSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC15687	AUQZHMAOZHESTB-HWYAHSQLSA-N	n.a.	n.a.	15215482	452.24	-3.378	1.802	2.088	8.0	3.0	125.82	4.0	4.0	InChI=1S/C24H36O8/c1-11-15(31-12(2)25)9-14-18(28)20-23(6,8-7-16(27)24(20)10-30-24)21(29)19(32-13(3)26)17(11)22(14,4)5/h14-16,18-21,27-29H,7-10H2,1-6H3/t14-,15-,16-,18+,19+,20-,21-,23+,24+/m0/s1	AUQZHMAOZHESTB-HWYAHSQLSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H]([C@]4(CO4)[C@H]3[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)O)O)O)OC(=O)C
NPC156875	NIILNOCOQHUXGJ-URUDAUBQSA-N	n.a.	n.a.	76325290	544.12	-2.52	0.462	2.221	13.0	6.0	209.51	10.0	4.0	InChI=1S/C26H24O13/c27-15-5-1-13(9-17(15)29)3-7-21(31)36-12-20-24-23(33)19(11-26(38-20,39-24)25(34)35)37-22(32)8-4-14-2-6-16(28)18(30)10-14/h1-10,19-20,23-24,27-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,24-,26+/m1/s1	NIILNOCOQHUXGJ-URUDAUBQSA-N	c1cc(c(cc1/C=C/C(=O)OC[C@@H]1[C@@H]2[C@@H]([C@@H](C[C@](C(=O)O)(O1)O2)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O
NPC156892	Dodecyl Gallate	dodecyl 3,4,5-trihydroxybenzoate	CHEMBL16121	14425	338.21	-3.55	3.652	5.922	5.0	3.0	86.99	13.0	1.0	InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3	RPWFJAMTCNSJKK-UHFFFAOYSA-N	CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
NPC156896	OLNFTPHEFDFICX-NTSZXJHNSA-N	n.a.	n.a.	42603809	334.21	-4.654	3.977	4.144	4.0	2.0	66.76	0.0	4.0	InChI=1S/C20H30O4/c1-17(2)8-5-9-18(3)13-11-20(23)15(10-16(21)24-20)19(4,22)12(13)6-7-14(17)18/h10,12-14,22-23H,5-9,11H2,1-4H3/t12-,13+,14+,18-,19+,20-/m1/s1	OLNFTPHEFDFICX-NTSZXJHNSA-N	CC1(C)CCC[C@]2(C)[C@H]3C[C@@]4(C(=CC(=O)O4)[C@](C)([C@@H]3CC[C@@H]12)O)O
NPC156903	FWJPIXFUGYRDQG-UHFFFAOYSA-N	n.a.	n.a.	3084507	404.11	-4.016	2.48	2.854	9.0	2.0	116.82	6.0	3.0	InChI=1S/C20H20O9/c1-24-13-7-9(6-11(22)16(13)25-2)12-8-10(21)14-15(23)18(26-3)20(28-5)19(27-4)17(14)29-12/h6-8,22-23H,1-5H3	FWJPIXFUGYRDQG-UHFFFAOYSA-N	COc1cc(cc(c1OC)O)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)O
NPC156910	1-[4-[(2E)-3,7-Dimethylocta-2,6-Dienoxy]-2,6-Dihydroxy-3-Methylphenyl]-2-Methylpropan-1-One	1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-3-methylphenyl]-2-methylpropan-1-one	CHEMBL416547	15694257	346.21	-4.239	4.471	6.108	4.0	2.0	66.76	8.0	1.0	InChI=1S/C21H30O4/c1-13(2)8-7-9-15(5)10-11-25-18-12-17(22)19(20(23)14(3)4)21(24)16(18)6/h8,10,12,14,22,24H,7,9,11H2,1-6H3/b15-10+	ULIWXXZCZLMQBU-XNTDXEJSSA-N	CC(=CCC/C(=C/COc1cc(c(C(=O)C(C)C)c(c1C)O)O)/C)C
NPC156913	BNVISAOEFRYBOH-CCTPPRPESA-N	n.a.	n.a.	n.a.	678.27	-4.26	2.986	4.487	12.0	1.0	156.42	10.0	7.0	InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26-,27-,28+,29-,30-,31+,35+,36-,37+/m1/s1	BNVISAOEFRYBOH-CCTPPRPESA-N	CC(=O)O[C@H]1[C@H](C(C)(C)[C@@H]2C[C@@H]3[C@]4([C@H]([C@@H]([C@H]5[C@@H](CO[C@]5(C)O4)O)OC(=O)c4ccccc4)[C@@]2(C)[C@H]1OC(=O)c1ccccc1)O3)OC(=O)C
NPC156918	SFBXDLHLJDQOFR-URKUHWKPSA-N	n.a.	n.a.	131191	386.21	-3.912	4.4	6.057	5.0	2.0	83.83	4.0	5.0	InChI=1S/C23H30O5/c1-11(2)6-16(25)18-20(27)15(10-24)19(26)14-8-13-7-12-9-17(22(12,3)4)23(13,5)28-21(14)18/h10-13,17,26-27H,6-9H2,1-5H3/t12-,13+,17?,23-/m1/s1	SFBXDLHLJDQOFR-URKUHWKPSA-N	CC(C)CC(=O)c1c(c(C=O)c(c2C[C@@H]3C[C@@H]4CC(C4(C)C)[C@]3(C)Oc12)O)O
NPC15692	DYNVPUGYSVTPLO-VZZFWQQMSA-N	n.a.	n.a.	n.a.	310.18	-2.383	2.592	3.202	5.0	2.0	83.83	5.0	2.0	InChI=1S/C17H26O5/c1-10-4-7-14(17(2,3)21)13-8-11(5-6-12(10)13)22-16(20)9-15(18)19/h8,10,12-14,21H,4-7,9H2,1-3H3,(H,18,19)/t10-,12+,13+,14-/m1/s1	DYNVPUGYSVTPLO-VZZFWQQMSA-N	C[C@@H]1CC[C@H]([C@H]2C=C(CC[C@@H]12)OC(=O)CC(=O)O)C(C)(C)O
NPC156934	NXYMADNBCYMQOQ-HDZRGBNQSA-N	n.a.	n.a.	n.a.	786.44	-3.47	1.913	1.667	15.0	9.0	237.45	11.0	7.0	InChI=1S/C40H66O15/c1-18(17-51-36-34(48)32(46)30(44)26(15-41)52-36)8-11-40(50-5)19(2)29-25(55-40)14-24-22-7-6-20-12-21(43)13-28(39(20,4)23(22)9-10-38(24,29)3)54-37-35(49)33(47)31(45)27(16-42)53-37/h6,18-19,21-37,41-49H,7-17H2,1-5H3/t18-,19-,21+,22+,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+/m0/s1	NXYMADNBCYMQOQ-HDZRGBNQSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC156944	Piperchabamide D	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CHEMBL258114	16041827	357.23	-4.761	4.437	5.282	4.0	1.0	47.56	12.0	2.0	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)/b11-9+,12-10+	DOGZABSTLUIXJO-WGDLNXRISA-N	CC(CN=C(/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)O)C
NPC156947	NDEYVHJWONZFKS-IRXDYDNUSA-N	n.a.	n.a.	n.a.	270.13	-3.571	3.291	3.619	3.0	2.0	49.69	1.0	3.0	InChI=1S/C17H18O3/c1-9(2)17-16(19)12-5-4-11-6-10(3)7-14(18)15(11)13(12)8-20-17/h4-7,16-19H,1,8H2,2-3H3/t16-,17-/m0/s1	NDEYVHJWONZFKS-IRXDYDNUSA-N	C=C(C)[C@H]1[C@H](c2ccc3cc(C)cc(c3c2CO1)O)O
NPC156948	Marlignan D	n.a.	CHEMBL1096148	46832248	404.18	-3.042	2.829	2.872	7.0	3.0	97.61	4.0	3.0	InChI=1S/C22H28O7/c1-10-7-12-8-14(23)19(26-3)21(28-5)16(12)17-13(18(25)11(10)2)9-15(24)20(27-4)22(17)29-6/h8-11,18,23-25H,7H2,1-6H3/t10-,11-,18+/m0/s1	FQZMTUCBAKMGJM-LDLUMPKVSA-N	COc1c2c(C[C@H](C)[C@@H]([C@H](c3c2c(OC)c(c(c3)O)OC)O)C)cc(c1OC)O
NPC156953	7,2'-Dihydroxy-4',5'-Dimethoxyisoflavone	7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one	CHEMBL430186	5316763	314.08	-3.535	2.67	2.825	6.0	2.0	89.13	3.0	3.0	InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3	UYOJEKMKWXYOEQ-UHFFFAOYSA-N	COc1cc(c2coc3cc(ccc3c2=O)O)c(cc1OC)O
NPC156955	Licoagrone	2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one	CHEMBL2437367	5318993	742.28	-1.705	3.784	8.62	10.0	5.0	170.82	10.0	6.0	InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-	MEJLVLSNRYLDSG-MDCVPAOJSA-N	CC(=CCc1cc(ccc1O)C(=O)C1(c2cc(c(cc2/C=C\2/C(=O)c3ccc(c(CC=C(C)C)c3O2)O)O)O)C(=O)c2cc(CC=C(C)C)c(cc2O1)O)C
NPC156961	CIJUHXNUTLEIGC-LWGJEFJTSA-N	n.a.	n.a.	n.a.	270.18	-1.902	0.969	0.985	4.0	4.0	80.92	2.0	2.0	InChI=1S/C15H26O4/c1-9(8-16)11-7-14(3)10(2)5-4-6-15(14,19)13(18)12(11)17/h10-13,16-19H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14+,15-/m1/s1	CIJUHXNUTLEIGC-LWGJEFJTSA-N	C=C(CO)[C@H]1C[C@@]2(C)[C@H](C)CCC[C@]2([C@@H]([C@@H]1O)O)O
NPC156967	Dihydrocitrinin	(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid	CHEMBL465873	44567622	252.1	-3.157	1.224	3.687	5.0	3.0	86.99	1.0	2.0	InChI=1S/C13H16O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h5,7,14-15H,4H2,1-3H3,(H,16,17)/t5-,7-/m1/s1	OHTHCLNOXXLROK-IYSWYEEDSA-N	C[C@@H]1[C@@H](C)OCc2c1c(C)c(c(c2O)C(=O)O)O
NPC156971	KZGHWXGDVVHWOC-ZRSAOFPNSA-N	n.a.	n.a.	n.a.	474.37	-4.952	4.721	4.844	4.0	2.0	66.76	5.0	4.0	InChI=1S/C30H50O4/c1-25(2,34-33)15-9-16-30(8,32)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20-,21-,22-,23+,27-,28+,29+,30-/m0/s1	KZGHWXGDVVHWOC-ZRSAOFPNSA-N	CC(C)(/C=C/C[C@@](C)([C@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)O)OO
NPC156972	HUMPYOCQOJFKOK-YBEGLDIGSA-N	n.a.	n.a.	n.a.	328.17	-3.841	3.33	3.735	4.0	1.0	59.67	7.0	2.0	InChI=1S/C20H24O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12,21H,4,8,11,13H2,1-3H3/b16-10-	HUMPYOCQOJFKOK-YBEGLDIGSA-N	CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/CO)C
NPC156977	3-O-[Beta-D-Xylopyranosyl-(1->6)-Beta-D-Glucopyranosyl]-1,8-Dihydroxy-4,5-Dimethoxyxanthone	1,8-dihydroxy-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one	CHEMBL2409392	71745142	598.15	-4.497	-0.103	-0.191	16.0	8.0	247.43	7.0	5.0	InChI=1S/C26H30O16/c1-36-11-4-3-8(27)14-18(32)15-9(28)5-12(23(37-2)24(15)42-22(11)14)40-26-21(35)19(33)17(31)13(41-26)7-39-25-20(34)16(30)10(29)6-38-25/h3-5,10,13,16-17,19-21,25-31,33-35H,6-7H2,1-2H3/t10-,13-,16+,17-,19+,20-,21-,25+,26-/m1/s1	SYNXLCZQPRIZPZ-OOMXKHFZSA-N	COc1ccc(c2c(=O)c3c(cc(c(c3oc12)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O)O
NPC15698	UXMNQKKPBFTHMU-UHFFFAOYSA-N	n.a.	n.a.	498056	155.07	-0.875	-1.514	-3.186	5.0	4.0	92.0	3.0	1.0	InChI=1S/C6H9N3O2.Cu/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);	UXMNQKKPBFTHMU-UHFFFAOYSA-N	C(c1cnc[nH]1)C(C(=O)O)N.[Cu]
NPC156980	YRUXDYYQHRQPTP-RUYDNTASSA-N	n.a.	n.a.	52931459	446.34	-4.942	4.343	5.281	4.0	2.0	58.92	4.0	5.0	InChI=1S/C28H46O4/c1-5-22-25(32-28(4)13-8-18(16-29)17-31-28)15-24-21-7-6-19-14-20(30)9-11-26(19,2)23(21)10-12-27(22,24)3/h6,18,20-25,29-30H,5,7-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,26-,27+,28-/m0/s1	YRUXDYYQHRQPTP-RUYDNTASSA-N	CC[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O[C@@]1(C)CC[C@@H](CO)CO1
NPC156984	HKIGNPWAKPEUCZ-KYMCCICASA-N	n.a.	n.a.	5319148	537.27	-4.842	3.254	4.032	8.0	1.0	94.53	6.0	5.0	InChI=1S/C31H39NO7/c1-18(33)38-23-11-8-20-9-12-28(36-3)24(14-20)25-15-21(10-13-29(25)37-4)27-17-30(39-19(2)34)31(35)26-7-5-6-22(16-23)32(26)27/h9-10,12-15,22-23,26-27,30-31,35H,5-8,11,16-17H2,1-4H3/t22-,23+,26?,27+,30-,31?/m0/s1	HKIGNPWAKPEUCZ-KYMCCICASA-N	CC(=O)O[C@@H]1CCc2ccc(c(-c3cc(ccc3OC)[C@H]3C[C@@H](C(C4CCC[C@@H](C1)N34)O)OC(=O)C)c2)OC
NPC156992	ZGKPBXWQOYDEMA-UHFFFAOYSA-N	n.a.	n.a.	22297330	431.34	-3.947	4.701	4.958	4.0	3.0	63.93	0.0	6.0	InChI=1S/C15H24/c1-10(2)13-7-8-14(3)11-5-6-12(9-11)15(13,14)4/h7,10-12H,5-6,8-9H2,1-4H3	ZGKPBXWQOYDEMA-UHFFFAOYSA-N	CC(C)C1=CCC2(C)C3CCC(C3)C12C
NPC157017	ZJRDCQWLAILQHR-SCKVIKKESA-N	n.a.	n.a.	n.a.	825.28	-4.142	1.025	1.97	18.0	2.0	246.68	12.0	6.0	InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(54-22(3)44)33(56-24(5)46)40(19-52-21(2)43)34(58-36(49)25-12-9-8-10-13-25)30(55-23(4)45)32(57-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20-,28+,29+,30-,31+,32+,33+,34-,38-,39-,40+,41-/m0/s1	ZJRDCQWLAILQHR-SCKVIKKESA-N	C[C@H]1CCc2c(cccn2)C(=O)OC[C@@]2(C)[C@@H]3[C@H]([C@H]([C@]4(COC(=O)C)[C@H]([C@H]([C@H]([C@@](C)([C@]4([C@@H]3O)O2)O)OC1=O)OC(=O)C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C
NPC157018	OBDUMNZXAIUUTH-HYXAFXHYSA-N	n.a.	n.a.	5364428	196.22	-5.777	4.542	6.343	0.0	0.0	0.0	10.0	0.0	InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5H,4,6-14H2,1-2H3/b5-3-	OBDUMNZXAIUUTH-HYXAFXHYSA-N	C/C=C\CCCCCCCCCCC
NPC15702	HUJJMXMBEMUVOX-PSHVLCQKSA-N	n.a.	n.a.	n.a.	346.25	-5.16	4.375	5.427	3.0	0.0	35.53	4.0	3.0	InChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/t17-,18-,19+,22+/m0/s1	HUJJMXMBEMUVOX-PSHVLCQKSA-N	CCO[C@H]1CC(=CC[C@H]2C(=C)CC[C@H]3C(C)(C)CCC[C@]23C)C(=O)O1
NPC15703	KBLZKAKKJPDYKJ-UHNVWZDZSA-N	n.a.	n.a.	11040727	130.06	-0.051	0.404	0.295	3.0	1.0	46.53	1.0	1.0	InChI=1S/C6H10O3/c1-4(7)5-2-3-6(8)9-5/h4-5,7H,2-3H2,1H3/t4-,5+/m1/s1	KBLZKAKKJPDYKJ-UHNVWZDZSA-N	C[C@H]([C@@H]1CCC(=O)O1)O
NPC157033	QWNHCYWCKDKDMK-RCGKHZRRSA-N	n.a.	n.a.	443619	858.42	-3.18	1.74	1.4	18.0	10.0	280.05	10.0	8.0	InChI=1S/C42H66O18/c1-18-28(45)35(53-4)36(60-38-34(51)32(49)30(47)26(59-38)17-55-37-33(50)31(48)29(46)25(15-43)58-37)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42-/m0/s1	QWNHCYWCKDKDMK-RCGKHZRRSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)OC)O
NPC157039	QMGGMESMCJCABO-UHFFFAOYSA-N	n.a.	n.a.	618688	262.17	0.277	0.278	0.641	4.0	0.0	43.37	0.0	4.0	InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2	QMGGMESMCJCABO-UHFFFAOYSA-N	C1=CC(=O)N2CC3CCCN4(=O)CCCC(C2C1)C34
NPC157046	HUWFAHDWVXUYMW-KDBXNTIXSA-N	n.a.	n.a.	11251919	1402.66	-2.238	0.671	-0.295	33.0	20.0	532.43	24.0	10.0	InChI=1S/C64H106O33/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-63(26,4)31(28)13-15-64(29,30)5)87-58-48(80)42(74)38(70)32(17-65)88-58)25(3)56(85)97-62-55(96-61-52(84)47(79)54(36(21-69)92-61)95-60-50(82)44(76)40(72)34(19-67)90-60)45(77)41(73)37(93-62)22-86-57-51(83)46(78)53(35(20-68)91-57)94-59-49(81)43(75)39(71)33(18-66)89-59/h8,23-25,27-55,57-62,65-84H,6-7,9-22H2,1-5H3/t23-,24-,25+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,57-,58-,59+,60+,61+,62+,63+,64-/m1/s1	HUWFAHDWVXUYMW-KDBXNTIXSA-N	C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H](C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC157047	MGQCJMAMKIFKOH-FECRCKMQSA-N	n.a.	n.a.	21589586	306.26	-3.736	3.852	4.615	2.0	1.0	37.3	4.0	2.0	InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,14,16-17,22H,6-9,11-13H2,1-5H3/b15-10+/t16-,17+,19-,20-/m0/s1	MGQCJMAMKIFKOH-FECRCKMQSA-N	C/C(=C\C=O)/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]1(C)O
NPC157057	JTAXUBKTCAOMTN-VYJAJWGXSA-N	n.a.	n.a.	n.a.	288.25	-5.033	4.445	4.866	1.0	1.0	20.23	2.0	3.0	InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,9,12,14,16-18,21H,5-6,8,10-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1	JTAXUBKTCAOMTN-VYJAJWGXSA-N	CC(C)C1=C[C@@H]2C=C[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)CO
NPC157080	BNMDTQMFJGEHPC-HJFOEXJISA-N	n.a.	n.a.	11920962	310.11	-3.018	0.185	0.564	7.0	2.0	105.59	1.0	5.0	InChI=1S/C15H18O7/c1-13(2,18)4-5-11(16)21-7(4)9-14(3)6(12(17)22-9)8-10(20-8)15(5,14)19/h4-10,18-19H,1-3H3/t4-,5+,6+,7+,8-,9+,10-,14+,15-/m0/s1	BNMDTQMFJGEHPC-HJFOEXJISA-N	CC(C)([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3(C)[C@H]([C@H]4[C@@H]([C@@]23O)O4)C(=O)O1)O
NPC157081	HEIKOEZNFLUAEJ-OAPWRRNMSA-N	n.a.	CHEMBL1939278	21606291	906.27	-4.295	4.618	8.197	12.0	10.0	220.76	6.0	12.0	InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)48-40(66)24-42-50(54(48)51(43)52)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-24,43-46,51-52,55-66H/t43-,44-,45-,46-,51+,52+,55+,56+/m1/s1	HEIKOEZNFLUAEJ-OAPWRRNMSA-N	Oc1ccc(cc1)[C@@H]1c2c(O)cc3c(c2[C@@H]2[C@H]1c1c([C@H]2c2ccc(cc2)O)c(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O
NPC15709	CAYUBWQKHLBAAG-UHFFFAOYSA-N	n.a.	n.a.	n.a.	232.11	-4.274	3.197	3.767	3.0	1.0	46.53	2.0	2.0	InChI=1S/C14H16O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,7-8,15H,4-6H2,1-2H3	CAYUBWQKHLBAAG-UHFFFAOYSA-N	CC(=CCc1cc2CCC(=O)Oc2cc1O)C
NPC157096	Siphonodiol	(2R,14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2-diol	CHEMBL464329	11151732	332.18	-5.403	2.749	5.102	2.0	2.0	40.46	8.0	0.0	InChI=1S/C23H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24/h1,3-4,9-10,23-25H,5-8,15-17,22H2/b4-3-,10-9-/t23-/m1/s1	QNUJNVFQFSGZFW-BZEHIAJVSA-N	C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@H](CO)O
NPC157100	LXWIYZXWHIMUOX-SOFGYWHQSA-N	n.a.	n.a.	5316826	296.1	-4.012	2.972	3.316	4.0	2.0	62.83	4.0	3.0	InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+	LXWIYZXWHIMUOX-SOFGYWHQSA-N	Cc1c(c(Cc2c(c3C=CC(C)(C)Oc3c(C(=O)/C=C/c3ccc(c(c3)O)O)c2O)O)c(c(C(=O)C)c1O)O)O
NPC157104	ISEQNYHFMBKSNB-NKIORRDJSA-N	n.a.	n.a.	n.a.	525.35	-5.469	4.806	7.737	6.0	1.0	68.23	16.0	5.0	InChI=1S/C32H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(35)38-32-26(34)18-23-16-17-33-21-24-19-27-28(37-22-36-27)20-25(24)30(32)31(23)33/h18-20,26,30-32,34H,2-17,21-22H2,1H3/t26-,30-,31-,32+/m0/s1	ISEQNYHFMBKSNB-NKIORRDJSA-N	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C=C2CCN3Cc4cc5c(cc4[C@H]1[C@H]23)OCO5)O
NPC157106	DTHUXXMWYWKQKX-UHFFFAOYSA-N	n.a.	n.a.	5256173	468.4	-7.07	5.823	7.689	2.0	0.0	26.3	2.0	5.0	InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3	DTHUXXMWYWKQKX-UHFFFAOYSA-N	CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4CCC3(C)C2C1C)OC(=O)C
NPC15711	LBZQSQYRGCAOJM-UHFFFAOYSA-N	n.a.	n.a.	14778429	224.08	-2.312	1.051	1.039	6.0	2.0	92.47	5.0	1.0	InChI=1S/C10H12N2O4/c1-7(13)11-5-4-8-2-3-10(14)9(6-8)12(15)16/h2-3,6,14H,4-5H2,1H3,(H,11,13)	LBZQSQYRGCAOJM-UHFFFAOYSA-N	CC(=NCCc1ccc(c(c1)N(=O)=O)O)O
NPC157113	2-Oxopomolic Acid	(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid	CHEMBL461703	44593379	486.33	-4.028	3.818	4.397	5.0	3.0	94.83	1.0	5.0	InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1	HQZKQSIAHGHXDL-SGOBLLPSSA-N	O=C1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C
NPC157115	SUOXGDJCEWTZIZ-QAHMVTMMSA-N	n.a.	n.a.	5321097	708.22	-2.794	3.035	6.68	12.0	8.0	214.44	6.0	7.0	InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39?,40?/m1/s1	SUOXGDJCEWTZIZ-QAHMVTMMSA-N	CC(=CCC12C(=O)c3c(cc(c([C@H]4C=C(C)C[C@H](c5ccc(cc5O)O)[C@H]4C(=O)c4ccc(cc4O)O)c3O)O)OC1(c1ccc(cc1O2)O)O)C
NPC157133	Licochalcone D	(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one	CHEMBL1644932	10473311	354.15	-3.961	3.278	4.161	5.0	3.0	86.99	6.0	2.0	InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+	RETRVWFVEFCGOK-RMKNXTFCSA-N	CC(=CCc1cc(ccc1O)C(=O)/C=C/c1ccc(c(c1OC)O)O)C
NPC15715	YUJCERKJBSZPJE-AREMUKBSSA-N	n.a.	n.a.	n.a.	1029.77	-4.074	2.704	6.274	13.0	7.0	202.53	0.0	8.0	InChI=1S/C34H27Br5N4O9/c35-19-5-15-1-2-27(19)51-28-11-17(7-21(37)30(28)45)9-25(43-50)34(48)41-14-26(44)18-12-22(38)32(23(39)13-18)52-29-10-16(6-20(36)31(29)46)3-4-40-33(47)24(8-15)42-49/h1-2,5-7,10-13,26,44-46,49-50H,3-4,8-9,14H2,(H,40,47)(H,41,48)/t26-/m1/s1	YUJCERKJBSZPJE-AREMUKBSSA-N	c1cc2c(cc1CC(=NO)C(=O)NCCc1cc(c(c(c1)Oc1c(cc(cc1Br)[C@@H](CNC(=O)C(=NO)Cc1cc(c(c(c1)O2)O)Br)O)Br)O)Br)Br
NPC157154	AXCJLRRXXSDZTD-UHFFFAOYSA-N	n.a.	n.a.	70959828	219.1	-2.562	0.613	0.404	5.0	5.0	91.14	4.0	2.0	InChI=1S/C11H13N3O2/c12-11(16)13-4-3-7-6-14-10-2-1-8(15)5-9(7)10/h1-2,5-6,14-15H,3-4H2,(H3,12,13,16)	AXCJLRRXXSDZTD-UHFFFAOYSA-N	c1cc2c(cc1O)c(CCNC(=N)O)c[nH]2
NPC157164	DGPWYHDBEBYWGH-UHFFFAOYSA-N	n.a.	n.a.	559141	186.16	-4.299	4.117	4.06	2.0	0.0	26.3	8.0	0.0	InChI=1S/C11H22O2/c1-4-5-8-11(12)13-9-6-7-10(2)3/h10H,4-9H2,1-3H3	DGPWYHDBEBYWGH-UHFFFAOYSA-N	CCCCC(=O)OCCCC(C)C
NPC157168	DKXSZOQAGLAGBI-SDUHSUHWSA-N	n.a.	n.a.	n.a.	414.31	-5.765	4.571	5.573	3.0	1.0	38.69	0.0	6.0	InChI=1S/C20H32O3/c1-12-8-15(21)10-14(3)18(22)11-17-13(2)6-7-16(19(23)9-12)20(17,4)5/h9-10,15-19,21-23H,2,6-8,11H2,1,3-5H3/b12-9+,14-10+/t15-,16+,17-,18-,19+/m1/s1	DKXSZOQAGLAGBI-SDUHSUHWSA-N	C/C/1=C\[C@@H]([C@@H]2CCC(=C)[C@@H](C[C@H](/C(=C/[C@@H](C1)O)/C)O)C2(C)C)O
NPC157192	KZJWDPNRJALLNS-FBZNIEFRSA-N	n.a.	n.a.	457801	414.39	-6.741	6.739	7.915	1.0	1.0	20.23	6.0	4.0	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1	KZJWDPNRJALLNS-FBZNIEFRSA-N	CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC157193	Methyl Alpha-D-Galactoside	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol	CHEMBL467773	76935	194.08	-0.06	-1.886	-1.692	6.0	4.0	99.38	2.0	1.0	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1	HOVAGTYPODGVJG-PZRMXXKTSA-N	CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
NPC157196	PSOUXXNNRFNUAY-BLSITOCHSA-N	n.a.	n.a.	71571446	654.43	-3.459	3.962	3.377	10.0	7.0	169.3	5.0	6.0	InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30?,33+,34+,35+,36-/m0/s1	PSOUXXNNRFNUAY-BLSITOCHSA-N	CC1(C)[C@H](CC[C@]2(C)[C@H]3C[C@H]([C@@H]4[C@H](CC[C@@]4(C)[C@]3(C)C[C@@H]([C@@H]12)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@]1(C)CC[C@H](C(C)(C)O)O1)O)O
NPC157208	CUSVNXHUOAFDTF-IDMWBNCISA-N	n.a.	n.a.	n.a.	266.15	-3.097	1.425	1.558	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14+,15+/m0/s1	CUSVNXHUOAFDTF-IDMWBNCISA-N	C=C1[C@@H]2C[C@H]3[C@@H](C[C@@]2(C)CC[C@H]1O)OC(=O)[C@]3(C)O
NPC157212	3-(2-Methyl But-3-En-2-Yl)Xanthyletin	2,2-dimethyl-7-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one	CHEMBL3596581	14133592	296.14	-6.274	4.568	5.22	3.0	0.0	39.44	2.0	3.0	InChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3	DWYNSYAYGXNRPD-UHFFFAOYSA-N	C=CC(c1cc2cc3C=CC(Oc3cc2oc1=O)(C)C)(C)C
NPC157215	FFFHZYDWPBMWHY-LBPDFUHNSA-N	n.a.	n.a.	10154084	136.04	-0.614	-0.9	-2.247	3.0	3.0	63.32	3.0	0.0	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/i3+1	FFFHZYDWPBMWHY-LBPDFUHNSA-N	C(CS)[13CH](C(=O)O)N
NPC157220	OEQJLUQMXLGGTF-MMNRRLNTSA-N	n.a.	n.a.	n.a.	614.18	-4.459	2.94	4.02	11.0	8.0	193.44	7.0	6.0	InChI=1S/C34H30O11/c35-16-27-30(40)31(41)32(42)34(45-27)44-26-12-18(2-1-17-3-7-21(36)8-4-17)11-25-29(26)28(20-13-23(38)15-24(39)14-20)33(43-25)19-5-9-22(37)10-6-19/h1-15,27,30-32,34-42H,16H2/b2-1+/t27-,30-,31+,32-,34-/m1/s1	OEQJLUQMXLGGTF-MMNRRLNTSA-N	C(=C\c1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c(c1cc(cc(c1)O)O)c(c1ccc(cc1)O)o2)/c1ccc(cc1)O
NPC157248	MJYTZOPOHSKFOT-ZAJMFEHASA-N	n.a.	n.a.	476547	602.38	-4.933	4.161	5.844	8.0	3.0	130.36	15.0	4.0	InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h17-18,21,23,25-26,28,30,36,40-41H,8-16,19-20H2,1-7H3/t21?,23-,25?,26?,28?,30-,33-,34-,35-/m1/s1	MJYTZOPOHSKFOT-ZAJMFEHASA-N	CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(C(C=C(C[C@]3(C2C=C(C)C3=O)O)CO)C2C(C)(C)[C@]12OC(=O)C(C)CC)O
NPC157249	AHYOMNWKYGMYMB-QBCFYRCNSA-N	n.a.	n.a.	93473218	522.21	-2.394	0.554	0.426	11.0	7.0	178.53	8.0	4.0	InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21+,22-,23+,24-,25+,26+/m0/s1	AHYOMNWKYGMYMB-QBCFYRCNSA-N	COc1cc(ccc1O)[C@H]1c2cc(c(cc2C[C@@H](CO)[C@@H]1CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O
NPC157250	HTUHYXDEKCWDCI-WAYWQWQTSA-N	n.a.	n.a.	6430185	182.17	-3.162	3.06	3.039	1.0	0.0	17.07	9.0	0.0	InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3/b6-5-	HTUHYXDEKCWDCI-WAYWQWQTSA-N	CCCC/C=C\CCCCCC=O
NPC157252	WZPQMMCMYVTCRV-IFFRIBCBSA-N	n.a.	CHEMBL2375794	73348804	502.26	-4.184	1.872	3.168	8.0	3.0	130.36	7.0	4.0	InChI=1S/C28H38O8/c1-8-14(3)24(32)35-23-16(5)27(34)18(21-25(6,7)28(21,23)36-20(30)9-2)11-17(13-29)12-26(33)19(27)10-15(4)22(26)31/h8,10-11,16,18-19,21,23,29,33-34H,9,12-13H2,1-7H3/b14-8+/t16-,18+,19-,21-,23-,26-,27-,28-/m1/s1	WZPQMMCMYVTCRV-IFFRIBCBSA-N	CCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O
NPC157253	WBQVRPYEEYUEBQ-QRSKSGCISA-N	n.a.	n.a.	11968700	838.4	-2.917	0.93	1.318	17.0	9.0	287.27	8.0	7.0	InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19?,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31?,34-,35+,37+,38-,39-,40+,41?,42+/m0/s1	WBQVRPYEEYUEBQ-QRSKSGCISA-N	C[C@@]12CC[C@@](C)(CC2C2=CC(=O)C3[C@@]4(C)CC[C@@H]([C@](C)(CO)C4CC[C@@]3(C)C2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(=O)O
NPC157256	RCKVQCIIGWDRSO-FNJQBFQGSA-N	n.a.	n.a.	5319514	410.39	-7.478	6.204	8.637	0.0	0.0	0.0	4.0	4.0	InChI=1S/C30H50/c1-21(2)22(3)14-17-28(6)18-19-29(7)23(20-28)10-11-25-24(29)12-13-26-27(4,5)15-9-16-30(25,26)8/h10,22,24-26H,1,9,11-20H2,2-8H3/t22?,24?,25?,26?,28-,29?,30-/m1/s1	RCKVQCIIGWDRSO-FNJQBFQGSA-N	C=C(C)C(C)CC[C@]1(C)CCC2(C)C(=CCC3C2CCC2C(C)(C)CCC[C@]32C)C1
NPC157257	3Beta-Hydroxy-7Beta,25-Dimethoxycucurbita-5,23(E)-Diene	(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL469190	16079963	486.41	-6.405	5.476	7.616	3.0	1.0	38.69	6.0	4.0	InChI=1S/C32H54O3/c1-21(12-11-16-28(2,3)35-10)22-15-17-32(8)27-25(34-9)20-24-23(13-14-26(33)29(24,4)5)30(27,6)18-19-31(22,32)7/h11,16,20-23,25-27,33H,12-15,17-19H2,1-10H3/b16-11+/t21-,22-,23-,25+,26+,27-,30+,31-,32+/m1/s1	OJXKMMLNVLFMJM-QTACYZFBSA-N	C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C=C4[C@@H](CC[C@@H](C4(C)C)O)[C@]3(C)CC[C@]12C)OC
NPC157265	KXVMQLBGUUBIQL-CMWLGVBASA-N	n.a.	n.a.	n.a.	450.12	-3.209	0.495	0.612	11.0	6.0	183.21	7.0	3.0	InChI=1S/C21H22O11/c1-30-14-5-2-9(6-13(14)24)16(25)17(26)11-4-3-10(7-12(11)23)31-21-20(29)19(28)18(27)15(8-22)32-21/h2-7,15,18-24,27-29H,8H2,1H3/t15-,18-,19+,20-,21-/m1/s1	KXVMQLBGUUBIQL-CMWLGVBASA-N	COc1ccc(cc1O)C(=O)C(=O)c1ccc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC157284	Oblongifolin C	n.a.	CHEMBL443681	n.a.	670.42	-3.795	6.195	9.367	6.0	2.0	108.74	14.0	3.0	InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-45,47H,11-12,15,18,22-24,26H2,1-10H3/b31-16+/t33-,41+,42+,43-/m1/s1	XIKKSUTXFFVDEF-SSVAQFLFSA-N	CC(=CCC/C(=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=C(C(=O)c3ccc(c(c3)O)O)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C)O)/C)C
NPC157287	GSTCPEBQYSOEHV-UHFFFAOYSA-N	n.a.	n.a.	13188898	436.14	-3.673	1.299	0.714	10.0	7.0	177.14	7.0	3.0	InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2	GSTCPEBQYSOEHV-UHFFFAOYSA-N	c1cc(ccc1CCC(=O)c1c(cc(cc1O)OC1C(C(C(C(CO)O1)O)O)O)O)O
NPC157288	XWMMEBCFHUKHEX-VPUBHQHASA-N	n.a.	n.a.	5270604	426.39	-6.549	5.151	6.558	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22?,23?,24+,25?,27-,28+,29-,30-/m1/s1	XWMMEBCFHUKHEX-VPUBHQHASA-N	C=C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)C2[C@@H]1C
NPC157295	UNIJYMVRSKZTJI-SOTUJYEISA-N	n.a.	n.a.	n.a.	462.08	-5.041	0.306	0.695	12.0	5.0	189.26	3.0	5.0	InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3/t5-,12-,13+,14+,21+/m0/s1	UNIJYMVRSKZTJI-SOTUJYEISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)Oc1c(cc2c3c4c(cc(c(c4oc2=O)OC)O)c(=O)oc13)O)O)O)O
NPC157297	VFBTVWAAPNXXAP-WTWGUFEPSA-N	n.a.	n.a.	25208439	658.31	-3.246	3.915	7.836	9.0	2.0	128.59	9.0	7.0	InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36+,37-,38-,39+/m0/s1	VFBTVWAAPNXXAP-WTWGUFEPSA-N	CC(=CCC[C@]1(C)C=Cc2c(c3C(=O)C4=C[C@@]5(C[C@H]6C(C)(C)O[C@@](C/C=C(/C)\C(=O)O)(C5=O)[C@@]46Oc3c(CC=C(C)C)c2O1)OC)O)C
NPC157298	LHXDLQBQYFFVNW-OIBJUYFYSA-N	n.a.	n.a.	82229	152.12	-2.763	2.21	2.469	1.0	0.0	17.07	0.0	2.0	InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1	LHXDLQBQYFFVNW-OIBJUYFYSA-N	CC1(C)[C@H]2CC[C@](C)(C2)C1=O
NPC1573	OPILOFNLXORAKR-PUMQNLCOSA-N	n.a.	n.a.	n.a.	1074.56	-3.479	1.693	1.69	22.0	12.0	342.9	11.0	10.0	InChI=1S/C36H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-25-24-30(26-31(32)34)23-22-29(2)3/h10-11,13-14,22,24-27,33,37,39H,6-9,12,15-21,23,28H2,1-5H3/b11-10-,14-13-/t33-/m1/s1	OPILOFNLXORAKR-PUMQNLCOSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](c1c[nH]c2ccc(CC=C(C)C)cc12)C(C)(C)O
NPC157317	IQDXAJNQKSIPGB-WAYIDIRISA-N	n.a.	n.a.	13118571	300.02	-7.252	4.325	5.543	2.0	0.0	17.82	0.0	4.0	InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+/t20-/m1/s1	IQDXAJNQKSIPGB-WAYIDIRISA-N	C=C[C@](C)(CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
NPC15732	YZHQOLWNBFSHQZ-FLTUCWPJSA-N	n.a.	n.a.	120670	296.19	-4.113	3.136	3.634	3.0	2.0	39.26	0.0	5.0	InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1	YZHQOLWNBFSHQZ-FLTUCWPJSA-N	c1ccc2c(c1)c1CCN3C[C@@H]4CC[C@H](C[C@H]4C[C@H]3c1[nH]2)O
NPC157328	Anislactone B	n.a.	CHEMBL561908	45267954	296.13	-3.903	0.714	1.028	6.0	2.0	93.06	0.0	4.0	InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13+,14-,15+/m1/s1	QMZMARJPDZSGFF-VSCRVHDNSA-N	C[C@@]12COC(=O)[C@]1(C)[C@H]([C@]13CC(=O)O[C@@]1(C)CC[C@]23O)O
NPC157333	Miyabenol C	5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(3-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol	CHEMBL1082599	46890011	680.2	-3.814	4.332	6.774	9.0	7.0	160.07	6.0	8.0	InChI=1S/C42H32O9/c43-28-10-5-22(6-11-28)4-7-24-14-33(48)21-36-38(24)39(41(50-36)25-2-1-3-30(45)15-25)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-8-12-29(44)13-9-23/h1-21,37,39-41,43-49H/b7-4+/t37-,39+,40+,41-/m1/s1	XUNJGSUVBZMUDR-CXAUPMHNSA-N	c1cc(cc(c1)O)[C@@H]1[C@@H](c2cc3[C@@H](c4cc(cc(c4)O)O)[C@H](c4ccc(cc4)O)Oc3c(c2)O)c2c(/C=C/c3ccc(cc3)O)cc(cc2O1)O
NPC157338	Salidroside	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol	CHEMBL465208	159278	300.12	-0.61	-0.652	-0.61	7.0	5.0	119.61	5.0	2.0	InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1	ILRCGYURZSFMEG-RKQHYHRCSA-N	c1cc(ccc1CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC157340	Glycerin	propane-1,2,3-triol	CHEMBL692	753	92.05	0.661	-1.793	-1.779	3.0	3.0	60.69	2.0	0.0	InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2	PEDCQBHIVMGVHV-UHFFFAOYSA-N	OCC(CO)O
NPC157364	HKSOQIVAOUMKMF-YOPUQRQPSA-N	n.a.	n.a.	10904630	366.19	-0.834	-1.008	-1.293	9.0	7.0	160.07	5.0	2.0	InChI=1S/C16H30O9/c1-15(22)4-3-8(16(2,23)7-18)5-10(15)25-14-13(21)12(20)11(19)9(6-17)24-14/h8-14,17-23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1	HKSOQIVAOUMKMF-YOPUQRQPSA-N	C[C@@]1(CC[C@H](C[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@](C)(CO)O)O
NPC157376	Convallatoxol	3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CHEMBL1170234	49799113	552.29	-3.22	0.408	1.293	10.0	7.0	173.21	4.0	6.0	InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25+,26+,27-,28-,29-/m0/s1	UQEKVLJMBGSQGS-MIXAURORSA-N	OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC157378	MZNIJRAPCCELQX-SMKXDYDZSA-N	n.a.	n.a.	487435	368.11	-0.825	-0.163	0.616	9.0	5.0	153.75	6.0	2.0	InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/t12-,13-,15-,17+/m1/s1	MZNIJRAPCCELQX-SMKXDYDZSA-N	COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O)O)O
NPC157380	Cinobufagin	n.a.	CHEMBL250785	11969542	442.24	-4.43	3.512	3.504	6.0	1.0	89.27	3.0	6.0	InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1	SCULJPGYOQQXTK-OLRINKBESA-N	CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)O)[C@]32[C@@H]1O3
NPC157391	NFUTVRWRWMCUTE-WKZANAFQSA-N	n.a.	n.a.	6325037	566.24	-3.94	1.262	1.424	12.0	2.0	171.96	8.0	4.0	InChI=1S/C28H38O12/c1-12-18(33)10-20(37-13(2)29)26(7)21(12)22(38-14(3)30)17-9-19(34)27(8)28(35,25(17,6)11-36-27)24(40-16(5)32)23(26)39-15(4)31/h17-18,20-24,33,35H,1,9-11H2,2-8H3/t17-,18-,20-,21-,22+,23-,24-,25?,26+,27+,28-/m0/s1	NFUTVRWRWMCUTE-WKZANAFQSA-N	C=C1[C@H](C[C@@H]([C@]2(C)[C@@H]1[C@@H]([C@@H]1CC(=O)[C@]3(C)[C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)(C1(C)CO3)O)OC(=O)C)OC(=O)C)O
NPC157393	OIICKOUPTAFGTH-QTWUSCIASA-N	n.a.	n.a.	n.a.	1090.59	-3.208	2.085	1.791	22.0	13.0	353.9	16.0	8.0	InChI=1S/C54H90O22/c1-24(2)10-9-16-53(8,76-48-44(68)40(64)37(61)30(73-48)22-69-46-42(66)38(62)34(58)25(3)70-46)27-13-17-51(6)26(27)11-12-32-52(51,7)18-14-31-50(4,5)33(15-19-54(31,32)23-57)74-49-45(41(65)36(60)29(21-56)72-49)75-47-43(67)39(63)35(59)28(20-55)71-47/h10,23,25-49,55-56,58-68H,9,11-22H2,1-8H3/t25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,37+,38-,39+,40+,41-,42-,43+,44+,45+,46-,47+,48+,49+,51-,52+,53-,54+/m0/s1	OIICKOUPTAFGTH-QTWUSCIASA-N	CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](CO[C@@H]2[C@H]([C@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC157403	JKBKXKTXDKYEOR-UHZRXMQZSA-N	n.a.	n.a.	12304198	286.23	-5.258	4.231	4.402	1.0	0.0	17.07	2.0	3.0	InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13-14,16-17H,1,6-12H2,2-4H3/t16-,17-,18+,19-,20+/m0/s1	JKBKXKTXDKYEOR-UHZRXMQZSA-N	C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@H]1[C@@](C)(CCC[C@]21C)C=O
NPC157407	QKXJVGUKXZMXGY-IMNCHYAOSA-N	n.a.	n.a.	n.a.	1358.64	-2.45	0.571	-0.649	32.0	17.0	490.2	20.0	11.0	InChI=1S/C62H102O32/c1-22(19-82-54-48(79)45(76)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-58-52(93-57-49(80)44(75)38(69)24(3)85-57)51(43(74)35(17-64)88-58)91-59-53(92-56-47(78)40(71)31(68)21-84-56)50(42(73)36(18-65)89-59)90-55-46(77)39(70)30(67)20-83-55/h22-28,30-59,63-65,67-80H,7-21H2,1-6H3/t22-,23-,24-,25-,26+,27-,28+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46+,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58+,59-,60-,61-,62+/m0/s1	QKXJVGUKXZMXGY-IMNCHYAOSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](C(=O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC157410	PFTAWBLQPZVEMU-AFYYWNPRSA-N	n.a.	n.a.	255538	290.08	-3.011	1.188	1.129	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15?/m1/s1	PFTAWBLQPZVEMU-AFYYWNPRSA-N	c1cc(c(cc1C1[C@@H](Cc2c(cc(cc2O1)O)O)O)O)O
NPC157414	QMAYBMKBYCGXDH-KKUMJFAQSA-N	n.a.	n.a.	12306048	204.19	-5.173	4.785	6.135	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1	QMAYBMKBYCGXDH-KKUMJFAQSA-N	CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(=C[C@@H]12)C
NPC157417	KATSZCAOGZFWJD-QUAHOIDUSA-N	n.a.	n.a.	46182787	592.16	-3.545	1.802	3.376	12.0	10.0	220.76	4.0	6.0	InChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1	KATSZCAOGZFWJD-QUAHOIDUSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c(Cc3c(cc(c4C[C@@H]([C@@H](c5ccc(c(c5)O)O)Oc34)O)O)O)c2O1)O)O)O)O)O
NPC157418	GAYKAIAESJROGN-SAOYRWCPSA-N	n.a.	n.a.	11972394	522.21	-3.126	0.761	0.535	11.0	6.0	167.53	9.0	4.0	InChI=1S/C26H34O11/c1-33-19-9-14(4-5-17(19)29)25-16(10-27)15(12-35-25)7-13-3-6-18(20(8-13)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21+,22+,23-,24+,25+,26+/m0/s1	GAYKAIAESJROGN-SAOYRWCPSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO)[C@@H](Cc2ccc(c(c2)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)CO1
NPC157419	RQYUIUSZANHVJK-UHFFFAOYSA-N	n.a.	n.a.	443787	394.07	-6.099	2.506	4.977	8.0	4.0	141.36	2.0	4.0	InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3	RQYUIUSZANHVJK-UHFFFAOYSA-N	Cc1c2c(cc3c(c2O)C(=O)c2c(cc(cc2O)O)C3=O)cc(c1C(=O)OC)O
NPC157421	HHKHXCOFQIAPMB-UHFFFAOYSA-N	n.a.	n.a.	597332	270.09	-3.563	3.116	3.152	4.0	2.0	66.76	4.0	2.0	InChI=1S/C16H14O4/c1-20-16-9-12(14(18)10-15(16)19)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3	HHKHXCOFQIAPMB-UHFFFAOYSA-N	COc1cc(C(=O)C=Cc2ccccc2)c(cc1O)O
NPC157422	Panaxatriol	(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol	CHEMBL487293	12313935	476.39	-4.725	4.823	4.866	4.0	3.0	69.92	1.0	5.0	InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1	QFJUYMMIBFBOJY-XBDFBJNCSA-N	O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O
NPC15743	(2S,3R,3As,7Ar)-2-(1,3-Benzodioxol-5-Yl)-3A,7A-Dimethoxy-3-Methyl-5-Prop-2-Enyl-3,7-Dihydro-2H-1-Benzofuran-6-One	(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one	CHEMBL37432	442885	372.16	-4.63	3.005	3.406	6.0	0.0	63.22	5.0	4.0	InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1	YVRYZXAHRGGELT-MZNUGIIHSA-N	C=CCC1=C[C@@]2([C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@@]2(CC1=O)OC)OC
NPC157431	FWCXELAAYFYCSR-XTOHQWFCSA-N	n.a.	n.a.	101667990	432.32	-5.111	4.779	5.333	4.0	2.0	58.92	0.0	6.0	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1	FWCXELAAYFYCSR-XTOHQWFCSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H]([C@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O)O2)OC1
NPC157432	MBOVAZNWFZXHMQ-UHFFFAOYSA-N	n.a.	n.a.	15765754	309.14	-5.261	3.389	4.58	4.0	1.0	41.93	2.0	4.0	InChI=1S/C19H19NO3/c1-20-9-8-13-15-14(20)10-11-6-4-5-7-12(11)16(15)18(22-2)19(23-3)17(13)21/h4-7,10,21H,8-9H2,1-3H3	MBOVAZNWFZXHMQ-UHFFFAOYSA-N	CN1CCc2c3c1cc1ccccc1c3c(c(c2O)OC)OC
NPC157436	RSDQBPGKMDFRHH-RWGQQCCOSA-N	n.a.	n.a.	9816345	248.14	-3.662	2.277	2.536	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10?,13-,15-/m0/s1	RSDQBPGKMDFRHH-RWGQQCCOSA-N	CC1=C2[C@@H]3C(CC[C@@]2(C)C(=O)CC1)[C@H](C)C(=O)O3
NPC157439	KRSLVFPYJNSDEQ-ARJAWSKDSA-N	n.a.	n.a.	10482057	528.27	-3.216	3.071	5.986	8.0	7.0	150.84	15.0	2.0	InChI=1S/C30H40O8/c1-20-25(32)29(36)22(30(37)26(20)33)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-27(34)23(31)19-24(38-2)28(21)35/h3-4,19,32,34,37H,5-18H2,1-2H3/p-2/b4-3-	KRSLVFPYJNSDEQ-ARJAWSKDSA-N	CC1=C(C(=O)C(=C(C1=O)O)CCCCCCC/C=C\CCCCCCCC1=C(C(=O)C=C(C1=O)OC)[O-])[O-]
NPC157445	SKYJJPBOOAAPMV-KKPOPCGDSA-N	n.a.	n.a.	10650014	535.22	-4.762	3.038	2.881	9.0	2.0	106.92	8.0	5.0	InChI=1S/C30H33NO8/c1-31(2)28(33)24-25(17-10-8-7-9-11-17)30(18-12-13-20(36-4)21(14-18)37-5)29(34,27(24)32)26-22(38-6)15-19(35-3)16-23(26)39-30/h7-16,24-25,27,32,34H,1-6H3/t24-,25-,27-,29+,30+/m1/s1	SKYJJPBOOAAPMV-KKPOPCGDSA-N	CN(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(c(c3)OC)OC)[C@](c3c(cc(cc3O2)OC)OC)([C@@H]1O)O
NPC157458	GWSYJSBQYQWLDU-KHVCZTDOSA-N	n.a.	n.a.	11723175	314.19	-5.011	4.101	4.016	3.0	0.0	39.44	3.0	4.0	InChI=1S/C20H26O3/c1-14-4-7-17-19(2)9-3-10-20(17,18(21)23-13-19)16(14)6-5-15-8-11-22-12-15/h8,11-12,16-17H,1,3-7,9-10,13H2,2H3/t16-,17-,19?,20-/m1/s1	GWSYJSBQYQWLDU-KHVCZTDOSA-N	C=C1CC[C@@H]2C3(C)CCC[C@]2([C@@H]1CCc1ccoc1)C(=O)OC3
NPC15746	GSEZLPZNHGYZRC-UHFFFAOYSA-N	n.a.	n.a.	5316904	203.15	0.737	-0.353	-0.408	2.0	1.0	15.79	3.0	2.0	InChI=1S/C13H19N2/c1-15(2,3)9-8-11-10-14-13-7-5-4-6-12(11)13/h4-7,10,14H,8-9H2,1-3H3/q+1	GSEZLPZNHGYZRC-UHFFFAOYSA-N	C[N+](C)(C)CCc1c[nH]c2ccccc12
NPC157460	KSZOOYZKDSXGIR-CHNIUSETSA-N	n.a.	n.a.	6325024	552.26	-2.72	1.91	1.307	11.0	3.0	165.89	9.0	2.0	InChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t20-,21-,22-,23+,24-,27+/m0/s1	KSZOOYZKDSXGIR-CHNIUSETSA-N	CC1=C2[C@H](/C(=C(/C)\[C@@H](C[C@@H](/C(=C/[C@@H]([C@H](C[C@@H]1O)C2(C)C)OC(=O)C)/CO)O)OC(=O)C)/OC(=O)C)OC(=O)C
NPC157473	O-Geranyl Methyl 4-Coumarate	methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate	CHEMBL2334419	51349869	314.19	-5.826	4.551	5.345	3.0	0.0	35.53	9.0	1.0	InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+	KSSYIBXTLHIBBX-OZZAOFPBSA-N	COC(=O)/C=C/c1ccc(cc1)OC/C=C(/CCC=C(C)C)\C
NPC157474	VJEMOEYSQDKAQF-JDRYWMLESA-N	n.a.	CHEMBL3613725	167927	926.52	-4.21	2.658	2.981	17.0	10.0	266.91	8.0	9.0	InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1	VJEMOEYSQDKAQF-JDRYWMLESA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C=C[C@]45[C@@]3(C)C[C@@H]([C@@]3([C@H]5CC(C)(C)CC3)CO4)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC157476	NFUTVRWRWMCUTE-ANSMBRFYSA-N	n.a.	CHEMBL338463	44351551	566.24	-3.97	1.089	1.389	12.0	2.0	171.96	8.0	4.0	InChI=1S/C28H38O12/c1-12-18(33)10-20(37-13(2)29)26(7)21(12)22(38-14(3)30)17-9-19(34)27(8)28(35,25(17,6)11-36-27)24(40-16(5)32)23(26)39-15(4)31/h17-18,20-24,33,35H,1,9-11H2,2-8H3/t17-,18-,20-,21-,22+,23-,24-,25-,26+,27+,28-/m0/s1	NFUTVRWRWMCUTE-ANSMBRFYSA-N	CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)C[C@@H]([C@@]2(C)[C@@H](OC(=O)C)[C@@H]([C@@]2([C@@]3([C@H]1CC(=O)[C@]2(OC3)C)C)O)OC(=O)C)OC(=O)C
NPC157478	Gentiside E	octadecyl 2,3-dihydroxybenzoate	CHEMBL1254270	14177663	406.31	-4.291	4.077	9.138	4.0	2.0	66.76	19.0	1.0	InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-25(28)22-19-18-20-23(26)24(22)27/h18-20,26-27H,2-17,21H2,1H3	NIFBEJPURVQRHS-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCOC(=O)c1cccc(c1O)O
NPC157479	1N-[14-(1-Dimethylaminoethyl)-2,15-Dimethyl-(1S,7S,10R,11S)-Tetracyclo[8.7.0.02,7.011,15]Heptadec-13-En-5-Yl]-1N,3,4-Trimethyl-(E)-2-Pentenamide	(E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide	CHEMBL424100	10961666	468.41	-5.023	4.887	6.807	3.0	0.0	23.55	6.0	4.0	InChI=1S/C31H52N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h12,18,20,22-25,27-28H,10-11,13-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,27-,28-,30-,31+/m0/s1	BWTGOLYEGGOWMU-KFDGPNQLSA-N	CC(/C(=C/C(=O)N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)C)/C)C
NPC157487	NZHWCOHRMPQNCC-LJQANCHMSA-N	n.a.	n.a.	10247140	348.16	-3.394	1.374	4.006	6.0	4.0	115.06	3.0	2.0	InChI=1S/C19H24O6/c1-9(2)10-13(20)11(16(23)24)12(15(22)14(10)21)19(5)8-6-7-18(3,4)17(19)25/h9,20H,6-8H2,1-5H3,(H,23,24)/t19-/m1/s1	NZHWCOHRMPQNCC-LJQANCHMSA-N	CC(C)C1=C(C(=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)C1=O)C(=O)O)O
NPC157497	Sideroxylonal C	(2R,3R,4R)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde	CHEMBL453538	10413640	500.17	-2.745	1.815	6.183	10.0	5.0	178.66	8.0	3.0	InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17-,26-/m1/s1	PHQDMQGEKNBIPF-RAFFTOIBSA-N	CC(C)C[C@@H]1[C@@H](C(C)C)[C@H](c2c(c(C=O)c(c(C=O)c2O)O)O)Oc2c(C=O)c(c(C=O)c(c12)O)O
NPC157504	UESUIYAYTRPCDQ-WLRWDXFRSA-N	n.a.	n.a.	n.a.	339.15	-3.168	3.256	3.747	5.0	1.0	51.16	1.0	5.0	InChI=1S/C20H21NO4/c1-11-13-3-4-16(22)20(23-2)15(13)9-21-6-5-12-7-17-18(25-10-24-17)8-14(12)19(11)21/h3-4,7-8,11,19,22H,5-6,9-10H2,1-2H3/t11-,19-/m0/s1	UESUIYAYTRPCDQ-WLRWDXFRSA-N	C[C@H]1c2ccc(c(c2CN2CCc3cc4c(cc3[C@H]12)OCO4)OC)O
NPC157514	(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxane-2,3,4,5-Tetrol	(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol	CHEMBL1360334	441422	342.12	-0.163	-3.151	-2.684	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	DLRVVLDZNNYCBX-LIZSDCNHSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC157517	RUOKEYJFAJITAG-FSONJKCJSA-N	n.a.	n.a.	71528811	390.13	-2.913	1.216	1.161	8.0	6.0	139.84	5.0	3.0	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m0/s1	RUOKEYJFAJITAG-FSONJKCJSA-N	C(=C\c1cc(cc(c1)O)O)/c1ccc(cc1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC157519	VMNGEGPLZYRNAA-UHFFFAOYSA-N	n.a.	n.a.	5317532	808.4	-4.532	2.649	3.31	13.0	2.0	150.67	10.0	11.0	InChI=1S/C14H15NO3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-18H,9-10H2	VMNGEGPLZYRNAA-UHFFFAOYSA-N	c1cc(ccc1CN(Cc1ccc(cc1)O)O)O
NPC157522	Ovalitenone	(Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one	CHEMBL573847	10947732	338.08	-4.767	3.176	3.309	6.0	0.0	74.97	5.0	4.0	InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-9,20H,10H2,1H3/b14-9-	UGTDFAIKXQRVER-ZROIWOOFSA-N	COc1c(ccc2c1cco2)C(=O)/C=C(/c1ccc2c(c1)OCO2)\O
NPC157523	NLVGXXWYWDSDAW-UIFQYPGESA-N	n.a.	n.a.	n.a.	426.39	-6.661	6.364	7.851	1.0	1.0	20.23	7.0	4.0	InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,21-22,24-28,31H,3,7-10,12-19H2,1-2,4-6H3/t21-,22+,24+,25+,26-,27+,28+,29+,30-/m1/s1	NLVGXXWYWDSDAW-UIFQYPGESA-N	CCC(=C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC157525	SBOVSSLXUHHHLZ-NZQKXSOJSA-N	n.a.	n.a.	n.a.	458.17	-3.957	3.075	5.332	6.0	3.0	104.06	8.0	4.0	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/t20-,23+/m0/s1	SBOVSSLXUHHHLZ-NZQKXSOJSA-N	c1ccc(cc1)C=C[C@H](CCCC(=O)O)c1c(cc2c(C(=O)C[C@H](c3ccccc3)O2)c1O)O
NPC157526	BJDCWCLMFKKGEE-KDTBHNEXSA-N	n.a.	n.a.	11358077	292.09	-2.723	1.249	1.32	6.0	1.0	82.06	4.0	3.0	InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1	BJDCWCLMFKKGEE-KDTBHNEXSA-N	C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O)O[C@H]3[C@]42[C@H]1CC[C@](C)(O3)OO4
NPC157530	Sapinmusaponin G	(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol	CHEMBL500552	11542343	778.49	-5.022	4.479	5.779	12.0	6.0	176.76	8.0	7.0	InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,41+,42-,43+/m0/s1	JCXTUBDLXJSOQG-BEDXFVBKSA-N	CC(=C[C@@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)[C@H](OC)O1)C
NPC157534	ADCCDGCXRFALSQ-OEMYLOCWSA-N	n.a.	n.a.	44257872	446.12	-3.969	0.958	1.601	10.0	6.0	170.05	4.0	4.0	InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)14-7-13(26)16-11(24)6-12(25)17(21(16)31-14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-25,27-29H,8H2,1H3/t15?,18-,19+,20?,22+/m1/s1	ADCCDGCXRFALSQ-OEMYLOCWSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)O
NPC157538	UNKIUCFEUVMHCS-BQBZGAKWSA-N	n.a.	n.a.	16128830	326.04	-1.513	-0.738	-2.922	7.0	5.0	129.72	10.0	0.0	InChI=1S/C10H18N2O5Se/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1	UNKIUCFEUVMHCS-BQBZGAKWSA-N	C[Se]CC[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O
NPC157554	1-Feruloyl-Beta-D-Glucose	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	CHEMBL1778418	13962928	356.11	-1.009	-0.114	-0.062	9.0	5.0	145.91	6.0	2.0	InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1	JWRQVQWBNRGGPK-PMQCXRHVSA-N	COc1cc(ccc1O)/C=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC157555	QRPLZGZHJABGRS-UHFFFAOYSA-N	n.a.	n.a.	12844	198.16	-3.998	3.261	3.969	2.0	0.0	26.3	6.0	1.0	InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3	QRPLZGZHJABGRS-UHFFFAOYSA-N	CCCCCCCC1CCCC(=O)O1
NPC157558	TUSHGITUXWESKG-OONNXCBNSA-N	n.a.	n.a.	46845275	1384.69	-2.414	1.368	1.94	31.0	18.0	491.97	20.0	10.0	InChI=1S/C65H108O31/c1-25(2)11-10-17-65(84,60(83)96-58-52(94-57-50(82)45(77)40(72)31(21-66)89-57)46(78)41(73)33(91-58)24-86-54-48(80)43(75)37(69)26(3)87-54)29-14-19-63(8)28(29)12-13-35-62(7)18-16-36(61(5,6)34(62)15-20-64(35,63)9)92-59-53(95-56-49(81)44(76)38(70)27(4)88-56)51(42(74)32(22-67)90-59)93-55-47(79)39(71)30(68)23-85-55/h11,26-59,66-82,84H,10,12-24H2,1-9H3/t26-,27-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51-,52+,53+,54+,55-,56-,57-,58-,59-,62-,63+,64+,65-/m0/s1	TUSHGITUXWESKG-OONNXCBNSA-N	CC(=CCC[C@]([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C
NPC157560	MNYTWASXBLKADD-UHFFFAOYSA-N	n.a.	n.a.	71342683	186.16	-3.856	4.049	4.1	2.0	0.0	26.3	8.0	0.0	InChI=1S/C11H22O2/c1-4-6-8-10(3)9-13-11(12)7-5-2/h10H,4-9H2,1-3H3	MNYTWASXBLKADD-UHFFFAOYSA-N	CCCCC(C)COC(=O)CCC
NPC157563	RBBBFXCGIKRNMO-CLPLLTFMSA-N	n.a.	n.a.	57333158	364.12	-3.065	1.358	1.705	8.0	2.0	111.52	7.0	3.0	InChI=1S/C18H20O8/c1-23-17(21)18(22)9-12-15(20)16(26-18)13(25-12)10-24-14(19)8-7-11-5-3-2-4-6-11/h2-8,12-13,15-16,20,22H,9-10H2,1H3/b8-7-/t12-,13-,15+,16-,18-/m1/s1	RBBBFXCGIKRNMO-CLPLLTFMSA-N	COC(=O)[C@]1(C[C@@H]2[C@@H]([C@@H]([C@@H](COC(=O)/C=C\c3ccccc3)O2)O1)O)O
NPC157567	ZEGLQSKFSKZGRO-PECHITBASA-N	n.a.	n.a.	n.a.	403.06	-0.232	-1.423	-0.946	11.0	6.0	186.34	9.0	1.0	InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/b13-8+/t6-,7-,9-,10+,11-,12+/m1/s1	ZEGLQSKFSKZGRO-PECHITBASA-N	C=CC[C@H](C/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC157571	Ardisianoside J	n.a.	CHEMBL374984	16109783	1088.54	-3.316	1.124	0.493	23.0	12.0	359.97	11.0	10.0	InChI=1S/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-45,54-55,57-66H,8-20H2,1-7H3/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51-,52+,53-/m0/s1	SYINIHYNGYHPRE-KORAFSQNSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24[C@@H]5C[C@](C)(CC[C@@]5([C@@H](C[C@@]32C)O)C(=O)O4)C=O)C1(C)C)O)O)O)O)O
NPC157574	CIUCPPWAOLIJFN-GXCURBIKSA-N	n.a.	n.a.	21580606	1550.74	-2.173	0.502	-0.671	37.0	23.0	594.51	27.0	11.0	InChI=1S/C70H118O37/c1-25(6-7-26(2)31-10-11-32-30-9-8-28-16-29(12-14-69(28,4)33(30)13-15-70(31,32)5)96-63-52(88)45(81)41(77)34(17-71)97-63)27(3)23-94-68-61(48(84)44(80)40(103-68)24-95-62-55(91)49(85)58(37(20-74)100-62)104-64-53(89)46(82)42(78)35(18-72)98-64)107-67-57(93)51(87)60(39(22-76)102-67)106-66-56(92)50(86)59(38(21-75)101-66)105-65-54(90)47(83)43(79)36(19-73)99-65/h8,25-27,29-68,71-93H,6-7,9-24H2,1-5H3/t25-,26-,27-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69+,70-/m1/s1	CIUCPPWAOLIJFN-GXCURBIKSA-N	C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC157588	KYUCWHDCRBVCDT-UHFFFAOYSA-N	n.a.	n.a.	601382	328.18	-6.408	4.58	5.76	1.0	1.0	20.23	2.0	6.0	InChI=1S/C24H24O/c1-24(2)17-11-12-20(21(24)14-17)23(25)22-18-9-5-3-7-15(18)13-16-8-4-6-10-19(16)22/h3-10,12-13,17,21,23,25H,11,14H2,1-2H3	KYUCWHDCRBVCDT-UHFFFAOYSA-N	CC1(C)C2CC=C(C1C2)C(c1c2ccccc2cc2ccccc12)O
NPC157589	GZSKXXXVAHIJGD-UHFFFAOYSA-N	n.a.	n.a.	n.a.	440.2	-3.729	4.143	5.807	4.0	3.0	69.92	8.0	4.0	InChI=1S/C29H28O4/c1-33-29-19-28(32)26(17-21-7-12-23(30)13-8-21)25(16-11-20-5-3-2-4-6-20)27(29)18-22-9-14-24(31)15-10-22/h2-10,12-15,19,30-32H,11,16-18H2,1H3	GZSKXXXVAHIJGD-UHFFFAOYSA-N	COc1cc(c(Cc2ccc(cc2)O)c(CCc2ccccc2)c1Cc1ccc(cc1)O)O
NPC157594	XMDFFEJAGQDGJG-UPRNYHPHSA-N	n.a.	n.a.	n.a.	536.23	-3.682	0.661	1.409	11.0	4.0	165.12	8.0	5.0	InChI=1S/C27H36O11/c1-26(15(23(32)34-3)9-19-27(2)14(24(33)38-19)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17+,18-,19+,20+,21+,22+,25+,26+,27-/m0/s1	XMDFFEJAGQDGJG-UPRNYHPHSA-N	C[C@@]1(C[C@@H](c2ccoc2)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@@H](C[C@@H]2[C@@]3(C)C(=CCC[C@@H]13)C(=O)O2)C(=O)OC
NPC157603	IXUSDMGLUJZNFO-BXUZGUMPSA-N	n.a.	n.a.	446570	386.08	-1.483	-0.307	-0.867	10.0	3.0	150.31	9.0	2.0	InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1	IXUSDMGLUJZNFO-BXUZGUMPSA-N	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H]([C@H]2SC1)N=C(CCCC(=O)O)O
NPC15761	WIIMMGRJVZSVRB-BHSICBGVSA-N	n.a.	n.a.	n.a.	386.25	-4.407	4.075	4.258	4.0	2.0	66.76	5.0	3.0	InChI=1S/C24H34O4/c1-16(2)18-15-19(25)23(3)13-8-14-24(4,27)22(23)21(18)28-20(26)12-11-17-9-6-5-7-10-17/h5-7,9-12,16,18-19,21-22,25,27H,8,13-15H2,1-4H3/b12-11+/t18-,19-,21+,22+,23+,24-/m0/s1	WIIMMGRJVZSVRB-BHSICBGVSA-N	CC(C)[C@@H]1C[C@@H]([C@@]2(C)CCC[C@@](C)([C@@H]2[C@@H]1OC(=O)/C=C/c1ccccc1)O)O
NPC157611	QFGBSMZKZAHNKE-SOFGYWHQSA-N	n.a.	n.a.	5319674	152.12	-2.514	2.63	2.887	1.0	0.0	17.07	4.0	0.0	InChI=1S/C10H16O/c1-4-10(11)8-6-5-7-9(2)3/h6-8H,4-5H2,1-3H3/b8-6+	QFGBSMZKZAHNKE-SOFGYWHQSA-N	CCC(=O)/C=C/CC=C(C)C
NPC15763	JGCFTRKGKNECSV-ALJJZYADSA-N	n.a.	n.a.	n.a.	606.16	-2.699	0.179	1.516	15.0	7.0	238.97	7.0	5.0	InChI=1S/C28H30O15/c1-9-16(6-14-18(19(9)32)21(34)12-4-3-11(30)5-13(12)20(14)33)41-28-26(43-27-25(38)22(35)15(31)7-40-27)24(37)23(36)17(42-28)8-39-10(2)29/h3-6,15,17,22-28,30-32,35-38H,7-8H2,1-2H3/t15-,17+,22+,23-,24+,25+,26+,27+,28-/m0/s1	JGCFTRKGKNECSV-ALJJZYADSA-N	Cc1c(cc2c(c1O)C(=O)c1ccc(cc1C2=O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](COC(=O)C)O1)O)O)O[C@@H]1[C@@H]([C@@H]([C@H](CO1)O)O)O
NPC157638	VMDGUXGKMUQMRK-OAHLLOKOSA-N	n.a.	n.a.	n.a.	348.08	-3.24	0.664	0.658	8.0	5.0	144.52	6.0	2.0	InChI=1S/C17H16O8/c1-25-17(24)15(22)6-9-5-13(20)14(21)7-10(9)16(23)8-2-3-11(18)12(19)4-8/h2-5,7,15,18-22H,6H2,1H3/t15-/m1/s1	VMDGUXGKMUQMRK-OAHLLOKOSA-N	COC(=O)[C@@H](Cc1cc(c(cc1C(=O)c1ccc(c(c1)O)O)O)O)O
NPC15764	Egonol Acetate	3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl acetate	CHEMBL1667984	14018770	368.13	-6.583	3.715	4.751	6.0	0.0	67.13	7.0	4.0	InChI=1S/C21H20O6/c1-13(22)24-7-3-4-14-8-16-11-18(27-21(16)20(9-14)23-2)15-5-6-17-19(10-15)26-12-25-17/h5-6,8-11H,3-4,7,12H2,1-2H3	KOUYRIXNPBTZIN-UHFFFAOYSA-N	COc1cc(CCCOC(=O)C)cc2c1oc(c2)c1ccc2c(c1)OCO2
NPC157655	CUGVUJOOXAEVRT-BASOQKIWSA-N	n.a.	CHEMBL255516	24800713	336.23	-3.021	1.904	1.368	4.0	4.0	80.92	1.0	4.0	InChI=1S/C20H32O4/c1-11-13-4-5-15-19(3)9-12(22)8-18(2,10-21)14(19)6-7-20(15,16(11)23)17(13)24/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16+,17-,18-,19-,20-/m1/s1	CUGVUJOOXAEVRT-BASOQKIWSA-N	C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@@H](C[C@](C)(CO)[C@H]4CC[C@@]3([C@H]1O)[C@@H]2O)O
NPC157658	QOFGIKMNTWQMMG-HSZRJFAPSA-N	n.a.	n.a.	n.a.	396.27	-4.552	4.337	6.445	3.0	0.0	35.53	11.0	3.0	InChI=1S/C30H36O6/c1-16(2)7-10-19-13-22(25(32)14-24(19)31)23-15-36-30-21(12-9-18(5)6)27(33)20(11-8-17(3)4)28(34)26(30)29(23)35/h7-9,13-14,23,31-34H,10-12,15H2,1-6H3/t23-/m1/s1	QOFGIKMNTWQMMG-HSZRJFAPSA-N	CC(=CCc1cc([C@H]2COc3c(CC=C(C)C)c(c(CC=C(C)C)c(c3C2=O)O)O)c(cc1O)O)C
NPC157659	AVTXSAWPGCSYFO-ZCHNTGFUSA-N	n.a.	CHEMBL3357160	n.a.	800.49	-3.178	3.501	3.161	14.0	10.0	239.22	10.0	6.0	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,39+,40+,41+,42-/m0/s1	AVTXSAWPGCSYFO-ZCHNTGFUSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC157671	IFGMHVGAHYXLIZ-AOAJRAFESA-N	n.a.	n.a.	5315217	826.42	-4.138	2.823	3.56	14.0	4.0	174.33	10.0	9.0	InChI=1S/C46H58N4O10/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(57-5)22-33(30)48(4)38(44)46(56,41(54)59-7)39(42)60-26(3)51)45(40(53)58-6)23-27-24-49(25-43(55,9-2)36(27)52)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,52,55-56H,8-9,15,17-20,23-25H2,1-7H3/t27?,36?,37?,38-,39-,42?,43-,44-,45+,46+/m1/s1	IFGMHVGAHYXLIZ-AOAJRAFESA-N	CCC12C=CCN3CC[C@@]4(c5cc(c(cc5N(C)[C@H]4[C@]([C@@H]2OC(=O)C)(C(=O)OC)O)OC)[C@]2(CC4CN(CCc5c6ccccc6[nH]c25)C[C@](CC)(C4O)O)C(=O)OC)C13
NPC157676	JSHREDUFRCIMIY-YBEGLDIGSA-N	n.a.	n.a.	n.a.	326.15	-4.671	3.765	4.794	4.0	0.0	56.51	7.0	2.0	InChI=1S/C20H22O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12-13H,4,8,11H2,1-3H3/b16-10-	JSHREDUFRCIMIY-YBEGLDIGSA-N	CC(=CCC/C(=C/COc1cc(=O)oc2cccc(C)c12)/C=O)C
NPC157686	3Beta-Acetoxy-8Beta-Isobutyryloxyreynosin	[(3aR,4R,5aR,6R,8S,9aS,9bR)-8-acetyloxy-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate	CHEMBL518402	9977821	392.18	-3.142	1.166	1.41	7.0	1.0	99.13	5.0	3.0	InChI=1S/C21H28O7/c1-9(2)19(24)27-14-8-21(6)15(23)7-13(26-12(5)22)10(3)17(21)18-16(14)11(4)20(25)28-18/h9,13-18,23H,3-4,7-8H2,1-2,5-6H3/t13-,14+,15+,16+,17+,18-,21-/m0/s1	ZUUNDLVXTQYYJK-FBGIEJIUSA-N	CC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)OC(=O)C)O
NPC157690	IWGZAWSWEWHCAQ-UHFFFAOYSA-N	n.a.	n.a.	5319445	258.13	-4.82	3.714	4.412	3.0	1.0	46.53	3.0	2.0	InChI=1S/C16H18O3/c1-9(2)16-13-6-11(8-17)14(18)7-12(13)10(3)5-15(16)19-4/h5-9,18H,1-4H3	IWGZAWSWEWHCAQ-UHFFFAOYSA-N	CC(C)c1c2cc(C=O)c(cc2c(C)cc1OC)O
NPC157694	LQGNCUXDDPRDJH-HMPFEOMISA-N	n.a.	n.a.	11856265	480.31	-3.298	0.514	1.768	7.0	6.0	138.45	5.0	4.0	InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15?,18-,19+,20-,21?,22-,23?,24+,25-,26-,27-/m1/s1	LQGNCUXDDPRDJH-HMPFEOMISA-N	CC(C)CC[C@H]([C@@](C)(C1CC[C@]2(C3=CC(=O)C4C[C@H]([C@H](C[C@]4(C)C3[C@@H](C[C@]12C)O)O)O)O)O)O
NPC157697	KKCZRODZKAGQFG-WVMMAZAPSA-N	n.a.	n.a.	23426484	456.29	-4.5	3.521	4.232	5.0	2.0	83.83	10.0	2.0	InChI=1S/C28H40O5/c1-19(9-10-21-17-22(29)16-20(2)25(21)33-7)15-23(30)18-27(5)12-8-13-28(27,6)24(31)11-14-26(3,4)32/h9,11,14,16-17,29,32H,8,10,12-13,15,18H2,1-7H3/b14-11+,19-9+/t27-,28+/m1/s1	KKCZRODZKAGQFG-WVMMAZAPSA-N	C/C(=C\Cc1cc(cc(C)c1OC)O)/CC(=O)C[C@@]1(C)CCC[C@@]1(C)C(=O)/C=C/C(C)(C)O
NPC157699	XQNUUVURUCLCRZ-CJCKZRPTSA-N	n.a.	n.a.	16109838	322.14	-3.165	2.023	3.107	6.0	3.0	104.06	7.0	1.0	InChI=1S/C29H34O18/c1-41-13-3-9(4-14(42-2)18(13)33)26-27(21(36)17-11(32)5-10(31)6-12(17)44-26)47-29-25(40)23(38)20(35)16(46-29)8-43-28-24(39)22(37)19(34)15(7-30)45-28/h3-6,15-16,19-20,22-25,28-35,37-40H,7-8H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,28-,29+/m1/s1	XQNUUVURUCLCRZ-CJCKZRPTSA-N	COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC157709	YCYJLHFHRKUCQX-BMZRZCTKSA-N	n.a.	n.a.	n.a.	448.36	-4.65	4.852	4.847	4.0	4.0	80.92	5.0	4.0	InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27+,28-/m0/s1	YCYJLHFHRKUCQX-BMZRZCTKSA-N	CC(C)C(=C)[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([C@@H](C[C@]4(C)[C@@H]3CC[C@]12C)O)O)O)O
NPC157721	PMKQSEYPLQIEAY-XCRNYIDWSA-N	n.a.	n.a.	92299542	296.05	-1.214	3.579	0.878	8.0	4.0	141.36	7.0	1.0	InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1	PMKQSEYPLQIEAY-XCRNYIDWSA-N	c1cc(c(cc1/C=C/C(=O)O[C@H](CC(=O)O)C(=O)O)O)O
NPC157740	4,5-Dihydropiperlonguminine	(E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide	CHEMBL270619	12682184	275.15	-3.797	3.533	3.352	4.0	1.0	47.56	7.0	2.0	InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+	CSGDXLXTJVRNEA-GQCTYLIASA-N	CC(C)CN=C(/C=C/CCc1ccc2c(c1)OCO2)O
NPC157741	ZFSRTFFNWLQWAO-UEFFDLHQSA-N	n.a.	n.a.	86278344	824.42	-3.394	1.226	1.818	16.0	9.0	270.2	7.0	7.0	InChI=1S/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36+,38+,39+,40-,41+,42+/m0/s1	ZFSRTFFNWLQWAO-UEFFDLHQSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(C[C@H]([C@]5(C)CC[C@@]34C)O)CO)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
NPC157750	QXTSDIBZYYVXIT-FIRZDNIBSA-N	n.a.	n.a.	n.a.	482.38	-6.478	5.442	6.829	3.0	0.0	38.83	3.0	6.0	InChI=1S/C32H50O3/c1-19(2)32-25(35-32)18-28(6)16-17-30(8)21(26(28)32)10-11-23-29(7)14-13-24(34-20(3)33)27(4,5)22(29)12-15-31(23,30)9/h21-26H,1,10-18H2,2-9H3/t21-,22+,23-,24+,25+,26-,28+,29+,30-,31-,32+/m1/s1	QXTSDIBZYYVXIT-FIRZDNIBSA-N	C=C(C)[C@]12[C@H](C[C@]3(C)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](C(C)(C)[C@@H]6CC[C@@]45C)OC(=O)C)[C@@H]13)O2
NPC157764	YPSCFXUHUJPNHJ-OBVPFLEBSA-N	n.a.	n.a.	n.a.	596.47	-5.315	4.675	8.096	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32-,33+,34-/m1/s1	YPSCFXUHUJPNHJ-OBVPFLEBSA-N	CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@H]1CC[C@@H](CCCCCCC[C@@H](CC2=C[C@@H](C)OC2=O)O)O1)O)O)O
NPC157776	BGEGLDGDXKNZMR-SFFCGQTESA-N	n.a.	n.a.	53388939	598.24	-3.85	2.035	2.909	11.0	2.0	158.8	10.0	5.0	InChI=1S/C32H38O11/c1-17(33)41-16-31(4)23(43-28(36)19-9-7-6-8-10-19)11-13-30(3)21-15-22-20(12-14-40-22)24(29(37)39-5)25(21)26(42-18(2)34)27(35)32(30,31)38/h6-10,12,14,21,23-27,35,38H,11,13,15-16H2,1-5H3/t21-,23-,24+,25+,26+,27+,30+,31-,32-/m0/s1	BGEGLDGDXKNZMR-SFFCGQTESA-N	CC(=O)OC[C@@]1(C)[C@H](CC[C@]2(C)[C@H]3Cc4c(cco4)[C@H]([C@@H]3[C@H]([C@H]([C@@]12O)O)OC(=O)C)C(=O)OC)OC(=O)c1ccccc1
NPC157778	Deoxylapachol	2-(3-methylbut-2-enyl)naphthalene-1,4-dione	CHEMBL32570	97448	226.1	-3.689	3.444	4.378	2.0	2.0	40.46	2.0	2.0	InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3	OSDFYZPKJKRCRR-UHFFFAOYSA-N	CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C
NPC157780	JOOMGSFOCRDAHL-XKCHLWDXSA-N	n.a.	n.a.	n.a.	527.26	-2.974	1.599	1.954	10.0	2.0	139.04	1.0	3.0	InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/t19-,20+,23-,26+/m1/s1	JOOMGSFOCRDAHL-XKCHLWDXSA-N	CC(C)[C@H]1[C@H](C)C=CC(=NCC=CC(=C[C@@H](CC(=O)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O1)O)C)O
NPC157781	Alpha-Bisabolol	(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol	CHEMBL1096927	442343	222.2	-3.975	4.037	5.781	1.0	1.0	20.23	4.0	1.0	InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1	RGZSQWQPBWRIAQ-CABCVRRESA-N	CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C
NPC157784	Gancaonin P	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one	CHEMBL463452	5481966	370.11	-3.285	2.037	4.24	7.0	5.0	131.36	3.0	3.0	InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)24)18(25)19(26)20(27-15)10-4-6-12(21)14(23)7-10/h3-4,6-8,21-24,26H,5H2,1-2H3	OCIIFJFJVOTFTN-UHFFFAOYSA-N	CC(=CCc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)C
NPC157792	KUFPLWNOBLGQAX-SHZGQSBMSA-N	n.a.	n.a.	n.a.	568.27	-4.614	3.324	4.166	9.0	0.0	117.73	8.0	5.0	InChI=1S/C32H40O9/c1-17-14-25-24(30(25,6)7)12-13-31(16-37-31)29(39-20(4)34)26-27(18(2)15-32(26,28(17)36)41-21(5)35)40-23-10-8-22(9-11-23)38-19(3)33/h8-11,14,18,24-27,29H,12-13,15-16H2,1-7H3/b17-14+/t18-,24-,25+,26+,27-,29-,31+,32+/m0/s1	KUFPLWNOBLGQAX-SHZGQSBMSA-N	C/C/1=C\[C@@H]2[C@H](CC[C@@]3(CO3)[C@H]([C@H]3[C@H]([C@@H](C)C[C@@]3(C1=O)OC(=O)C)Oc1ccc(cc1)OC(=O)C)OC(=O)C)C2(C)C
NPC157805	UIMAEYMKYMNCGW-UHFFFAOYSA-N	n.a.	n.a.	527143	152.12	-2.355	2.356	2.586	1.0	1.0	20.23	2.0	1.0	InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,10-11H,2,4-7H2,1H3	UIMAEYMKYMNCGW-UHFFFAOYSA-N	CC1=CCC(CC1)C(=C)CO
NPC157817	BMPDNBQADRWROC-MVELXVHSSA-N	n.a.	CHEMBL448662	44573473	590.27	-3.272	1.61	2.788	11.0	4.0	165.12	4.0	7.0	InChI=1S/C31H42O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1	BMPDNBQADRWROC-MVELXVHSSA-N	C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](C[C@]45O)OC(=O)C)[C@]3(C[C@H]1O2)C=O)O)O
NPC157847	HAGBWVNSVWLTKY-XXBFSGCESA-N	n.a.	n.a.	n.a.	366.19	-4.115	3.288	3.424	5.0	0.0	42.01	2.0	6.0	InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/t16-,18-,20-,21-,22+/m0/s1	HAGBWVNSVWLTKY-XXBFSGCESA-N	CC=C1CN2CC[C@]34c5ccccc5N(C)[C@]54[C@@H]2C[C@@H]1[C@@]3(CO5)C(=O)OC
NPC157856	CSIZHOMQBOGEAV-UHFFFAOYSA-N	n.a.	n.a.	578236	136.13	-4.48	3.636	3.865	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H16/c1-7(2)9-8-5-4-6-10(8,9)3/h8H,4-6H2,1-3H3	CSIZHOMQBOGEAV-UHFFFAOYSA-N	CC(=C1C2CCCC12C)C
NPC157857	DSCFFEYYQKSRSV-CEDNOLFGSA-N	n.a.	n.a.	5320294	194.08	-0.069	-2.021	-1.916	6.0	5.0	110.38	1.0	1.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m1/s1	DSCFFEYYQKSRSV-CEDNOLFGSA-N	COC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O
NPC157868	Chikusetsusaponin Iva	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	CHEMBL1095348	13909684	794.45	-3.776	3.112	3.763	14.0	8.0	232.9	7.0	7.0	InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1	YOSRLTNUOCHBEA-SGVKAIFKSA-N	OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC157870	ZKWCXYQXTFXICY-SDZBBUGWSA-N	n.a.	n.a.	101426131	542.4	-6.278	4.839	6.601	5.0	0.0	61.83	4.0	6.0	InChI=1S/C34H54O5/c1-21(35)38-26-12-13-30(7)23(29(26,5)6)10-14-31(8)24(30)11-15-34-25-18-28(3,4)16-17-33(25,20-37-34)27(39-22(2)36)19-32(31,34)9/h23-27H,10-20H2,1-9H3/t23-,24+,25+,26-,27+,30-,31+,32-,33+,34-/m0/s1	ZKWCXYQXTFXICY-SDZBBUGWSA-N	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24[C@@H]5CC(C)(C)CC[C@]5(CO4)[C@@H](C[C@@]32C)OC(=O)C)C1(C)C
NPC157873	BNLDVXYQCZFDOQ-FLJPQZDCSA-N	n.a.	n.a.	11968569	1240.65	-2.966	0.502	-0.12	27.0	17.0	436.21	18.0	9.0	InChI=1S/C59H100O27/c1-24(19-60)10-9-14-59(8,86-53-48(76)43(71)39(67)30(82-53)22-78-50-45(73)37(65)28(63)21-77-50)26-11-16-58(7)35(26)27(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(85-52-47(75)42(70)38(66)29(20-61)81-52)44(72)40(68)31(83-54)23-79-51-46(74)41(69)36(64)25(2)80-51/h10,25-54,60-76H,9,11-23H2,1-8H3/b24-10+/t25-,26?,27?,28+,29+,30+,31+,32?,33?,34?,35?,36+,37-,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-,56?,57?,58?,59?/m0/s1	BNLDVXYQCZFDOQ-FLJPQZDCSA-N	C/C(=C\CCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](C)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)/CO
NPC157878	JACRWUWPXAESPB-UHFFFAOYSA-N	n.a.	n.a.	10726	166.06	-0.732	0.551	0.809	3.0	2.0	57.53	3.0	1.0	InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)	JACRWUWPXAESPB-UHFFFAOYSA-N	c1ccc(cc1)C(CO)C(=O)O
NPC157884	QKEDJCCCNZWOBS-LBWWVAKVSA-N	n.a.	n.a.	n.a.	454.2	-3.226	3.285	4.595	7.0	4.0	116.45	6.0	3.0	InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24+,26+/m1/s1	QKEDJCCCNZWOBS-LBWWVAKVSA-N	CC(=CC[C@H](Cc1c(cc(c2C(=O)[C@@H]([C@H](c3ccc(cc3O)O)Oc12)O)OC)O)C(=C)C)C
NPC15789	[(Z)-Hex-3-Enyl] (E)-2-Methylbut-2-Enoate	[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate	CHEMBL3183070	15461361	182.13	-2.967	2.599	2.428	2.0	0.0	26.3	6.0	0.0	InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+	JNWQKXUWZWKUAY-JQEGGOPCSA-N	CC/C=C\CCOC(=O)/C(=C/C)/C
NPC157893	CVIONCVYSLKMFU-KRWDZBQOSA-N	n.a.	n.a.	102154219	338.15	-3.839	3.327	5.51	4.0	2.0	66.76	3.0	3.0	InChI=1S/C21H22O4/c1-12(2)9-10-15-19(23)13(3)20(24)18-16(22)11-17(25-21(15)18)14-7-5-4-6-8-14/h4-9,17,23-24H,10-11H2,1-3H3/t17-/m0/s1	CVIONCVYSLKMFU-KRWDZBQOSA-N	CC(=CCc1c(c(C)c(c2C(=O)C[C@@H](c3ccccc3)Oc12)O)O)C
NPC157894	JUQBPFGIFICIIN-UHFFFAOYSA-N	n.a.	n.a.	5321910	355.14	-3.976	2.777	2.852	6.0	1.0	68.23	1.0	4.0	InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)17(23)7-12-3-4-16(22)20(24-2)15(12)10-21/h3-4,8-9,22H,5-7,10-11H2,1-2H3	JUQBPFGIFICIIN-UHFFFAOYSA-N	CN1CCc2cc3c(cc2C(=O)Cc2ccc(c(c2C1)OC)O)OCO3
NPC157898	VOQFGNABAAEXTC-PZPWNCOQSA-N	n.a.	CHEMBL3402768	n.a.	460.14	-3.146	1.321	1.575	10.0	5.0	162.98	8.0	3.0	InChI=1S/C23H24O10/c1-12(24)14-4-6-15(7-5-14)32-23-22(30)21(29)20(28)18(33-23)11-31-19(27)9-3-13-2-8-16(25)17(26)10-13/h2-10,18,20-23,25-26,28-30H,11H2,1H3/b9-3+/t18-,20-,21+,22-,23-/m1/s1	VOQFGNABAAEXTC-PZPWNCOQSA-N	CC(=O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)O
NPC157899	RNVUYGCIXHSVLD-IQBOEBEZSA-N	n.a.	n.a.	n.a.	624.17	-3.421	-0.076	0.262	16.0	9.0	258.43	7.0	5.0	InChI=1S/C28H32O16/c1-9-16(33)19(36)21(38)27(40-9)44-26-20(37)17(34)14(8-29)41-28(26)43-25-18(35)15-12(31)7-13(32)23(39-2)24(15)42-22(25)10-3-5-11(30)6-4-10/h3-7,9,14,16-17,19-21,26-34,36-38H,8H2,1-2H3/t9-,14+,16-,17+,19+,20-,21+,26+,27+,28-/m0/s1	RNVUYGCIXHSVLD-IQBOEBEZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1c(=O)c2c(cc(c(c2oc1c1ccc(cc1)O)OC)O)O)O)O)O)O)O
NPC157912	GFGOAZVLUCHIET-GRIKHQGCSA-N	n.a.	n.a.	n.a.	822.4	-5.055	2.646	3.345	16.0	2.0	185.36	9.0	8.0	InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1-8H3/b25-11+/t19-,20-,21+,23+,24-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36+,37+,40-,41+,42-/m1/s1	GFGOAZVLUCHIET-GRIKHQGCSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1OC)O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C/C=C/2\[C@@H]4[C@H](CO[C@]4(C)OC2=O)OC3=O)C1)OC)O
NPC157915	WQZGKKKJIJFFOK-YDMGZANHSA-N	n.a.	n.a.	7157007	522.17	-3.496	0.86	0.984	12.0	5.0	176.9	9.0	5.0	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1	WQZGKKKJIJFFOK-YDMGZANHSA-N	C([C@H]1[C@H]([C@H]([C@H]([C@H](O)O1)O)O)O)O
NPC157919	CMKHWUBEVSIFHL-HVZOYMJXSA-N	n.a.	n.a.	21636463	462.28	-5.182	3.865	5.667	4.0	2.0	66.76	2.0	5.0	InChI=1S/C30H38O4/c1-17-15-27(3)10-11-28(4,26(33)34-7)16-23(27)30(6)13-12-29(5)20(24(17)30)9-8-19-18(2)25(32)22(31)14-21(19)29/h8-9,14,23,32H,10-13,15-16H2,1-7H3/t23-,27-,28-,29-,30+/m1/s1	CMKHWUBEVSIFHL-HVZOYMJXSA-N	CC1=C2C3=CC=C4C(=C(C(=O)C=C4[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@@](C)(CC[C@]2(C)C1)C(=O)OC)O)C
NPC157923	YKYJNGIGJFWUTD-HICJHRPVSA-N	n.a.	n.a.	n.a.	474.41	-5.101	5.323	7.244	3.0	2.0	49.69	6.0	4.0	InChI=1S/C31H54O3/c1-20(10-13-25(32)28(4,5)33)21-14-18-31(8)23-11-12-24-27(2,3)26(34-9)16-17-29(24,6)22(23)15-19-30(21,31)7/h15,20-21,23-26,32-33H,10-14,16-19H2,1-9H3/t20-,21-,23-,24+,25+,26+,29-,30-,31+/m1/s1	YKYJNGIGJFWUTD-HICJHRPVSA-N	C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC
NPC157925	CZHPYSUGJMFCTC-UHFFFAOYSA-N	n.a.	n.a.	367486	289.94	-5.36	2.867	4.087	4.0	1.0	58.93	2.0	2.0	InChI=1S/C10H5Cl3N2O2/c11-7-3-1-2-5(9(7)15(16)17)6-4-14-10(13)8(6)12/h1-4,14H	CZHPYSUGJMFCTC-UHFFFAOYSA-N	c1cc(c2c[nH]c(c2Cl)Cl)c(c(c1)Cl)N(=O)=O
NPC157927	NEMWYOKGHGSVSC-HUWNABEFSA-N	n.a.	n.a.	101400593	415.35	-5.009	5.164	5.752	3.0	2.0	43.7	0.0	6.0	InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26-,27-/m1/s1	NEMWYOKGHGSVSC-HUWNABEFSA-N	C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H]([C@H]4C[C@H](CC[C@]54C)O)O)[C@@H]3CN2C1
NPC157929	Xerophilusin B	n.a.	CHEMBL400341	44445767	346.18	-4.556	2.415	2.535	5.0	2.0	75.99	0.0	8.0	InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1	ZKUQCTVJZQFAKY-KZAJDCQMSA-N	C=C1[C@@H]2CC[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@@H]([C@]4([C@@]3(C1=O)[C@@H]2O[C@H]5O4)O)O
NPC157930	BUOLSBLQAQNNJC-QTXSNOKUSA-N	n.a.	n.a.	5317047	336.08	-2.865	1.039	0.818	8.0	2.0	111.52	3.0	3.0	InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18?,19?,20?,21-,22?,23?,27-,28+,29?,30+/m0/s1	BUOLSBLQAQNNJC-QTXSNOKUSA-N	CC1(C)CC[C@]2(C(C1)C1=CCC3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[C@@]3(C)C1(C)C(C2O)O)O)C(=O)O
NPC157931	JNHSRGXMKPJTEV-UHFFFAOYSA-N	n.a.	CHEMBL85826	378227	317.12	-5.871	3.446	3.689	5.0	1.0	59.91	1.0	5.0	InChI=1S/C19H15N3O2/c1-24-11-6-7-16-14(10-11)12-8-9-22-18(17(12)20-16)21-15-5-3-2-4-13(15)19(22)23/h2-7,10,20H,8-9H2,1H3	JNHSRGXMKPJTEV-UHFFFAOYSA-N	COc1ccc2c(c1)c1CCn3c(-c1[nH]2)nc1ccccc1c3=O
NPC157935	QPVQGYVJKIXZFG-GMCZJSKOSA-N	n.a.	n.a.	11129147	1296.05	2.434	0.236	-1.329	29.0	12.0	487.24	21.0	8.0	InChI=1S/C16H25NO2/c1-10-7-11-8-14(19)12-3-2-5-17-6-4-13(18)15(11)16(12,17)9-10/h10-13,15,18H,2-9H2,1H3/p+1/t10-,11+,12-,13+,15+,16+/m1/s1	QPVQGYVJKIXZFG-GMCZJSKOSA-N	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[NH+]4CC[C@@H]([C@H]2[C@]34C1)O
NPC157940	CBDDDWACOGBURC-ZDUSSCGKSA-N	n.a.	n.a.	n.a.	385.15	-1.9	2.623	1.96	7.0	1.0	67.41	4.0	5.0	InChI=1S/C21H23NO6/c1-23-14-8-11-12(18(25-3)19(14)26-4)7-13-15-10(5-6-22-13)17(24-2)21-20(16(11)15)27-9-28-21/h8,13,22H,5-7,9H2,1-4H3/t13-/m0/s1	CBDDDWACOGBURC-ZDUSSCGKSA-N	COc1cc2-c3c4c(CCN[C@H]4Cc2c(c1OC)OC)c(c1c3OCO1)OC
NPC157944	Asaraldehyde	2,4,5-trimethoxybenzaldehyde	CHEMBL1164301	20525	196.07	-2.243	1.578	1.468	4.0	0.0	44.76	4.0	1.0	InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3	IAJBQAYHSQIQRE-UHFFFAOYSA-N	COc1cc(C=O)c(cc1OC)OC
NPC157950	AVYNCGLWRPVODO-PYPRRCOBSA-N	n.a.	n.a.	n.a.	786.26	-1.941	-0.276	-0.394	20.0	12.0	324.44	14.0	5.0	InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)34(51-14)55-31-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)53-35(49-9-8-16-3-6-18(38)20(40)11-16)32(30(31)48)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30-,31+,32+,33+,34+,35+/m0/s1	AVYNCGLWRPVODO-PYPRRCOBSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)OCCc1ccc(c(c1)O)O)O)O)O
NPC157954	KDHLKFOOPWLPCD-BYZBFRMOSA-N	n.a.	n.a.	102588560	346.14	-2.803	1.169	2.165	6.0	2.0	96.97	1.0	4.0	InChI=1S/C19H22O6/c1-9-5-11(20)6-14-12(9)4-3-10(2)19(14)8-15(24-18(19)23)13-7-16(21)25-17(13)22/h5,7,10,12,14-16,21H,3-4,6,8H2,1-2H3/t10-,12+,14+,15-,16-,19-/m1/s1	KDHLKFOOPWLPCD-BYZBFRMOSA-N	CC1=CC(=O)C[C@H]2[C@H]1CC[C@@H](C)[C@@]12C[C@H](C2=C[C@H](O)OC2=O)OC1=O
NPC157956	HZCDDFSOFFFHAP-OGIGLYJPSA-N	n.a.	n.a.	n.a.	482.17	-4.076	3.741	4.732	5.0	1.0	72.83	6.0	4.0	InChI=1S/C24H35BrO5/c1-13(26)29-12-21(25)22(3)7-6-16-15(9-22)18(28)8-20-23(4)10-17(23)19(30-14(2)27)11-24(16,20)5/h6,15,17-21,28H,7-12H2,1-5H3/t15-,17+,18-,19-,20-,21-,22+,23+,24+/m0/s1	HZCDDFSOFFFHAP-OGIGLYJPSA-N	CC(=O)OC[C@@H]([C@]1(C)CC=C2[C@H](C1)[C@H](C[C@H]1[C@]3(C)C[C@@H]3[C@H](C[C@]21C)OC(=O)C)O)Br
NPC157958	Norcodeine	(4R,4aR,7S,7aR,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol	CHEMBL1908321	9925873	285.14	-2.051	0.921	1.229	4.0	2.0	50.72	1.0	5.0	InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1	HKOIXWVRNLGFOR-KOFBORESSA-N	COc1ccc2c3c1O[C@@H]1[C@@]43CCN[C@H](C2)[C@@H]4C=C[C@@H]1O
NPC157972	ZTICNAGRBXGGEE-MZPVMMEZSA-N	n.a.	n.a.	57342090	289.17	-2.558	0.936	1.115	4.0	0.0	54.45	0.0	4.0	InChI=1S/C17H23NO3/c1-11-8-12-14(20)15(21)16-4-2-6-18(10-16)7-3-5-17(12,16)13(19)9-11/h11,20H,2-10H2,1H3/t11-,16-,17+/m0/s1	ZTICNAGRBXGGEE-MZPVMMEZSA-N	C[C@H]1CC2=C(C(=O)[C@]34CCCN(CCC[C@]24C(=O)C1)C3)O
NPC157982	QVXASAQEUDEXHC-LTXOXUNUSA-N	n.a.	n.a.	101007148	486.33	-5.675	4.495	6.056	5.0	1.0	64.99	2.0	6.0	InChI=1S/C30H46O5/c1-17-16-30(35-26(17,3)4)29(7,32)25-24(34-30)15-23-21-9-8-19-14-20(33-18(2)31)10-12-27(19,5)22(21)11-13-28(23,25)6/h8,17,20-25,32H,9-16H2,1-7H3/t17-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30-/m0/s1	QVXASAQEUDEXHC-LTXOXUNUSA-N	C[C@H]1C[C@@]2([C@@](C)([C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)OC(=O)C)O2)O)OC1(C)C
NPC157983	4,11-Dimethoxy-5-Methyl-[1,3]Dioxolo[4,5-B]Acridin-10-One	4,11-dimethoxy-5-methyl-[1,3]dioxolo[4,5-b]acridin-10-one	CHEMBL1864207	68060	313.1	-3.799	2.396	2.294	6.0	0.0	58.92	2.0	4.0	InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15(21-3)17-16(14(11)20-2)22-8-23-17/h4-7H,8H2,1-3H3	TZZNUDMEMFBPQI-UHFFFAOYSA-N	COc1c2OCOc2c(c2c1n(C)c1c(c2=O)cccc1)OC
NPC157986	MKKVQZKPCITHAF-UPQHHFBOSA-N	n.a.	n.a.	n.a.	344.34	-7.143	7.024	8.792	0.0	0.0	0.0	13.0	0.0	InChI=1S/C25H44/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h9,12,15,17,21-22,25H,1,10-11,13-14,16,18-19H2,2-8H3/b23-17+,24-15+/t22-,25+/m0/s1	MKKVQZKPCITHAF-UPQHHFBOSA-N	C=C[C@H](C)CC[C@H](C/C=C(\C)/CCC=C(C)C)/C(=C/CCC(C)C)/C
NPC1580	Methyldavallialactone	3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one	CHEMBL204677	54726724	478.13	-3.776	2.001	2.916	9.0	4.0	146.66	5.0	4.0	InChI=1S/C26H22O9/c1-13-9-20(30)23(25(34-13)15-5-8-17(27)19(29)11-15)24-21(31)12-16(35-26(24)32)6-3-14-4-7-18(28)22(10-14)33-2/h3-12,23,25,27-29,31H,1-2H3/b6-3+/t23-,25-/m1/s1	LDTVSIZNVSZWDV-DSJLGJJVSA-N	CC1=CC(=O)[C@H](c2c(cc(/C=C/c3ccc(c(c3)OC)O)oc2=O)O)[C@@H](c2ccc(c(c2)O)O)O1
NPC158004	PXDWHOGTDYNMHZ-OTUOGLGPSA-N	n.a.	n.a.	n.a.	400.2	-3.098	2.037	2.083	7.0	3.0	99.1	5.0	4.0	InChI=1S/C22H28O6/c1-12(25-4)22(24)18-15(27-18)9-17-20(2)10-16(13-6-8-26-11-13)28-19(23)14(20)5-7-21(17,22)3/h6,8,11,14-18,24H,1,5,7,9-10H2,2-4H3/t14-,15-,16+,17+,18-,20-,21-,22-/m0/s1	PXDWHOGTDYNMHZ-OTUOGLGPSA-N	C=C([C@@]1([C@@H]2[C@H](C[C@@H]3[C@@]4(C)C[C@H](c5ccoc5)OC(=O)[C@@H]4CC[C@]13C)O2)O)OC
NPC158020	BQVGZDYZYXCBOZ-IPGGTLSNSA-N	n.a.	CHEMBL411882	10887010	699.27	-3.56	3.169	4.949	12.0	0.0	153.62	13.0	6.0	InChI=1S/C39H41NO11/c1-22-20-28(48-36(45)27-18-13-19-40-21-27)31(49-34(43)25-14-9-7-10-15-25)38(6)33(50-35(44)26-16-11-8-12-17-26)30(46-23(2)41)29-32(47-24(3)42)39(22,38)51-37(29,4)5/h7-19,21-22,28-33H,20H2,1-6H3/t22-,28+,29-,30+,31+,32-,33+,38+,39-/m1/s1	BQVGZDYZYXCBOZ-IPGGTLSNSA-N	CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)[C@H](C[C@H]3C)OC(=O)c1cccnc1)OC2(C)C
NPC158027	Heveaflavone	5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one	CHEMBL1208904	15559724	580.14	-5.101	2.579	6.565	10.0	3.0	148.8	6.0	6.0	InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-15,34-35,38H,1-3H3	NXPAGAZHSWSUFJ-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC
NPC158028	1,2-Dimethylnaphthalene	1,2-dimethylnaphthalene	CHEMBL382541	11317	156.09	-4.874	3.845	4.294	0.0	0.0	0.0	0.0	2.0	InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3	QNLZIZAQLLYXTC-UHFFFAOYSA-N	Cc1ccc2ccccc2c1C
NPC158030	18Alpha-Glycyrrhetinic Acid	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid	CHEMBL454067	73398	470.34	-4.596	4.43	5.627	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1	MPDGHEJMBKOTSU-PMTKVOBESA-N	O=C1C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O
NPC158032	GDWBXDLUQZIGKG-DXUNKFAKSA-N	n.a.	n.a.	n.a.	341.2	-4.067	1.991	1.972	4.0	1.0	57.61	0.0	5.0	InChI=1S/C21H27NO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16-19(25)22(2)11-21(15,16)10-17(24)18(14)20/h7-9,14-18,24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18+,20-,21+/m0/s1	GDWBXDLUQZIGKG-DXUNKFAKSA-N	C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H]4C(=O)N(C)C[C@]34C[C@H]([C@H]21)O
NPC158034	XXUHDKDDHQURGH-PUIBNRJISA-N	n.a.	n.a.	14825846	492.13	-4.116	0.582	1.168	12.0	6.0	188.51	6.0	4.0	InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(21(32-2)22(17)33-13)34-23-20(30)19(29)18(28)16(8-24)35-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1	XXUHDKDDHQURGH-PUIBNRJISA-N	COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2o1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC158040	QGXIIQMVACEMFG-UHFFFAOYSA-N	n.a.	n.a.	5317360	434.17	-2.401	3.912	6.28	6.0	2.0	89.13	4.0	4.0	InChI=1S/C26H26O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)22(28)21-23(29)18(13-31-25(17)21)15-7-9-19(27)20(12-15)30-5/h6-7,9-13,27-28H,8H2,1-5H3	QGXIIQMVACEMFG-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2c(=O)c(coc12)c1ccc(c(c1)OC)O)O)C
NPC15805	Methoxy Aucuparin	1,2,3-trimethoxy-5-phenylbenzene	CHEMBL1080123	46186838	244.11	-4.18	3.413	3.281	3.0	0.0	27.69	4.0	2.0	InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3	FZELAUWRSAKWRF-UHFFFAOYSA-N	COc1cc(cc(c1OC)OC)c1ccccc1
NPC158051	Cyclaminorin	n.a.	CHEMBL507039	44566606	928.5	-4.002	2.0	1.041	18.0	10.0	283.98	9.0	9.0	InChI=1S/C47H76O18/c1-41(2)25-7-11-44(5)26(8-12-47-27-15-42(3,20-50)13-14-46(27,21-60-47)28(51)16-45(44,47)6)43(25,4)10-9-29(41)64-40-37(65-39-36(58)34(56)31(53)23(18-49)62-39)32(54)24(19-59-40)63-38-35(57)33(55)30(52)22(17-48)61-38/h20,22-40,48-49,51-58H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1	COSOLZZFQIVEIH-CDLHYRBUSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]45[C@@H]6C[C@](C)(CC[C@]6(CO5)[C@@H](C[C@@]34C)O)C=O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC158059	Pomolic Acid	(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL486986	382831	472.36	-4.271	4.712	5.258	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1	ZZTYPLSBNNGEIS-OPAXANQDSA-N	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C
NPC158061	Glaucolide L	n.a.	CHEMBL465154	11711225	408.18	-3.219	2.436	2.678	8.0	2.0	118.73	6.0	3.0	InChI=1S/C21H28O8/c1-10(2)19(24)27-15-8-11(3)14(26-12(4)23)6-7-21(5)18(29-21)17-16(15)13(9-22)20(25)28-17/h11,14-15,17-18,22H,1,6-9H2,2-5H3/t11-,14-,15-,17-,18+,21+/m0/s1	PHZVXWDOWQSRIQ-IFTCQUJZSA-N	C=C(C)C(=O)O[C@H]1C[C@H](C)[C@H](CC[C@]2(C)[C@@H]([C@@H]3C1=C(CO)C(=O)O3)O2)OC(=O)C
NPC158063	OJEFBZMKKJTKKK-RAXLEYEMSA-N	n.a.	n.a.	12299866	218.17	-4.563	3.548	4.294	1.0	0.0	17.07	3.0	1.0	InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-	OJEFBZMKKJTKKK-RAXLEYEMSA-N	CC(=CC(=O)/C=C(/C)\C1CC=C(C)CC1)C
NPC158067	YZJARFWVCIXVDT-DVORTUFPSA-N	n.a.	n.a.	441590	386.35	-6.889	7.109	8.125	1.0	1.0	20.23	5.0	4.0	InChI=1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/t10-,14?,17+,18-,19+/m0/s1	YZJARFWVCIXVDT-DVORTUFPSA-N	C1C[C@H]2C=C3C(CN4Cc5cc6c(cc5[C@H]([C@H]2NC1)[C@@H]34)OCO6)O
NPC158069	WIIMVXRNTVGXEQ-LCENJUANSA-O	n.a.	n.a.	5316496	627.16	-1.686	-0.398	-0.708	17.0	12.0	290.98	7.0	5.0	InChI=1S/C27H31O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-39H,6-7H2/q+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	WIIMVXRNTVGXEQ-LCENJUANSA-O	c1c(cc(c(c1O)O)O)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC15807	4,6-Diene-1Beta,15-Dihydroxyeudesma-3-One	(4R,4aR)-4-hydroxy-1-(hydroxymethyl)-4a-methyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one	CHEMBL1651035	50901153	250.16	-2.517	0.736	1.434	3.0	2.0	57.53	1.0	2.0	InChI=1S/C15H22O3/c1-9(2)10-4-5-15(3)12(6-10)11(8-16)13(17)7-14(15)18/h6,9,14,16,18H,4-5,7-8H2,1-3H3/t14-,15-/m1/s1	ARYHWGXGRJYLNK-HUUCEWRRSA-N	OCC1=C2C=C(CC[C@]2([C@@H](CC1=O)O)C)C(C)C
NPC158070	UJBOOUHRTQVGRU-ZCFIWIBFSA-N	n.a.	n.a.	83384	112.09	-0.71	1.446	1.264	1.0	0.0	17.07	0.0	1.0	InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1	UJBOOUHRTQVGRU-ZCFIWIBFSA-N	C[C@@H]1CCCC(=O)C1
NPC158079	(+/-)-Pinoresinol	4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol	CHEMBL2252392	234817	358.14	-4.05	2.837	2.192	6.0	2.0	77.38	4.0	4.0	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3	HGXBRUKMWQGOIE-UHFFFAOYSA-N	COc1cc(ccc1O)C1OCC2C1COC2c1ccc(c(c1)OC)O
NPC158088	Stigmasterol Glucoside	(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL447335	6602508	574.42	-5.296	5.323	6.175	6.0	4.0	99.38	8.0	5.0	InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1	VWDLOXMZIGUBKM-AUGXRQBFSA-N	CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
NPC158092	HJVHZZPUOWTUMD-ARZJAYRVSA-N	n.a.	n.a.	n.a.	740.4	-4.229	1.792	2.898	14.0	6.0	226.14	18.0	6.0	InChI=1S/C39H56N4O10/c1-22(44)51-33-32(23-11-14-30(46)50-21-23)38(3)18-16-26-27(39(38)34(33)53-39)13-12-24-20-25(15-17-37(24,26)2)52-31(47)10-6-4-5-9-29(45)43-28(35(48)49)8-7-19-42-36(40)41/h11,14,21,24-28,32-34H,4-10,12-13,15-20H2,1-3H3,(H,43,45)(H,48,49)(H4,40,41,42)/t24-,25+,26+,27-,28+,32+,33-,34-,37+,38-,39-/m1/s1	HJVHZZPUOWTUMD-ARZJAYRVSA-N	CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)OC(=O)CCCCCC(=N[C@@H](CCCNC(=N)N)C(=O)O)O)[C@]32[C@@H]1O3
NPC158107	Cyclooctanone	cyclooctanone	CHEMBL18737	10403	126.1	-1.206	1.515	1.93	1.0	0.0	17.07	0.0	1.0	InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2	IIRFCWANHMSDCG-UHFFFAOYSA-N	O=C1CCCCCCC1
NPC15811	NQDCTUUMEFECTD-JKSUJKDBSA-N	n.a.	n.a.	641789	402.17	-4.387	3.08	2.797	7.0	1.0	83.45	8.0	3.0	InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1	NQDCTUUMEFECTD-JKSUJKDBSA-N	COc1cc(ccc1O)C[C@H]1COC(=O)[C@@H]1Cc1cc(c(c(c1)OC)OC)OC
NPC158112	FPQKZLMPABOCHA-FMIVXFBMSA-N	n.a.	n.a.	101059289	367.15	-3.453	2.347	2.081	6.0	1.0	81.7	10.0	1.0	InChI=1S/C18H25NO5S/c1-14(2)8-11-24-16-6-5-15(13-17(16)23-3)7-10-19-18(20)9-12-25(4,21)22/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,19,20)/b12-9+	FPQKZLMPABOCHA-FMIVXFBMSA-N	CC(=CCOc1ccc(CCN=C(/C=C/S(=O)(=O)C)O)cc1OC)C
NPC15812	DBODJJZRZFZBBD-UHFFFAOYSA-N	n.a.	n.a.	165283	451.29	-1.828	0.971	0.937	7.0	2.0	80.62	6.0	6.0	InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3	DBODJJZRZFZBBD-UHFFFAOYSA-N	CCN1CC2(CCC(C34C5CC6C(CC(C5C6O)(C(C(C23)OC)C14)O)OC)OC)COC
NPC158121	AWGSAGNWUZDEOT-XJKCOSOUSA-N	n.a.	n.a.	n.a.	276.18	-1.565	1.134	1.508	4.0	2.0	56.33	2.0	3.0	InChI=1S/C16H24N2O2/c1-16-7-2-3-8-18(16)10-12(9-13(16)11-19)14-5-4-6-15(20)17-14/h4-6,12-13,19H,2-3,7-11H2,1H3,(H,17,20)/t12-,13-,16-/m1/s1	AWGSAGNWUZDEOT-XJKCOSOUSA-N	C[C@@]12CCCCN2C[C@@H](C[C@@H]1CO)c1cccc(n1)O
NPC158136	LRMHPGVONLYGQD-LQAZUCIASA-N	n.a.	n.a.	23428103	412.3	-4.2	4.957	5.501	3.0	2.0	49.69	0.0	5.0	InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21+,22-,25-,26+,27+/m0/s1	LRMHPGVONLYGQD-LQAZUCIASA-N	Cc1cc(cc2C[C@@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@@]3(C)Oc12)O)O
NPC158137	VORDBQPOISFQQO-HINZLTGWSA-N	n.a.	n.a.	n.a.	538.24	-4.053	1.73	2.863	11.0	1.0	151.73	16.0	2.0	InChI=1S/C27H38O11/c1-15(2)10-23(31)37-22-11-20-19(13-34-16(3)28)8-9-21(25(20)27(22,33)14-35-17(4)29)36-24(32)12-26(6,7)38-18(5)30/h8,11,15,21-22,25,33H,9-10,12-14H2,1-7H3/t21-,22+,25-,27-/m1/s1	VORDBQPOISFQQO-HINZLTGWSA-N	CC(C)CC(=O)O[C@H]1C=C2C(=CC[C@H]([C@@H]2[C@]1(COC(=O)C)O)OC(=O)CC(C)(C)OC(=O)C)COC(=O)C
NPC158141	(4As,6Ar,6As,6Br,8Ar,9R,12Ar,14Bs)-9-(Hydroxymethyl)-2,2,6A,6B,9,12A-Hexamethyl-10-Oxo-3,4,5,6,6A,7,8,8A,11,12,13,14B-Dodecahydro-1H-Picene-4A-Carboxylic Acid	(4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid	CHEMBL1797141	12310388	470.34	-4.58	4.088	5.012	4.0	2.0	74.6	2.0	5.0	InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26-,27-,28+,29+,30-/m0/s1	WCXZTKJFWJFMJG-AOIBKUJJSA-N	OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C
NPC158142	2,4,7-Trimethoxy-9,10-Dihydrophenanthren-3-Ol	2,4,7-trimethoxy-9,10-dihydrophenanthren-3-ol	CHEMBL400004	24762424	286.12	-4.663	3.215	3.48	4.0	1.0	47.92	3.0	3.0	InChI=1S/C17H18O4/c1-19-12-6-7-13-10(8-12)4-5-11-9-14(20-2)16(18)17(21-3)15(11)13/h6-9,18H,4-5H2,1-3H3	JVPHMEDOWQXNDP-UHFFFAOYSA-N	COc1ccc2-c3c(CCc2c1)cc(c(c3OC)O)OC
NPC158147	IYMHVUYNBVWXKH-JYXFOCEWSA-N	n.a.	n.a.	n.a.	784.08	-2.812	0.556	1.541	22.0	13.0	377.42	0.0	7.0	InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28-,29-,34-/m1/s1	IYMHVUYNBVWXKH-JYXFOCEWSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC2=O)O[C@H]([C@H]2[C@@H]3OC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O)c(c(c1O)O)O
NPC158148	YGPRSGKVLATIHT-SPOWBLRKSA-N	n.a.	CHEMBL516991	73620	301.13	-2.201	0.971	1.197	5.0	1.0	51.16	1.0	5.0	InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1	YGPRSGKVLATIHT-SPOWBLRKSA-N	CO[C@H]1C=C[C@]23c4cc5c(cc4CN(C[C@@H]3O)[C@H]2C1)OCO5
NPC158149	WNKCXGPZQKICLI-WDQMDIHESA-N	n.a.	n.a.	76967301	694.32	-3.319	1.097	1.929	14.0	7.0	217.97	5.0	8.0	InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-14-17(13-24)32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3/b9-5+,10-6+/t17-/m0/s1	WNKCXGPZQKICLI-WDQMDIHESA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@H](CO)OC(=O)/C=C/c1ccc(c(c1)OC)O
NPC15815	Calyxin L	(E)-1-[(2R,4R)-5-hydroxy-4-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL448657	10722001	582.23	-4.325	3.872	5.114	8.0	5.0	136.68	10.0	5.0	InChI=1S/C35H34O8/c1-42-32-20-30(41)33-24(18-28(39)14-6-21-2-10-25(36)11-3-21)19-31(23-8-15-27(38)16-9-23)43-35(33)34(32)29(40)17-7-22-4-12-26(37)13-5-22/h2-5,7-13,15-17,20,24,28,31,36-39,41H,6,14,18-19H2,1H3/b17-7+/t24-,28+,31-/m1/s1	WVMXLWIYDSSCRW-KBYRMXMQSA-N	COc1cc(c2[C@H](C[C@H](CCc3ccc(cc3)O)O)C[C@H](c3ccc(cc3)O)Oc2c1C(=O)/C=C/c1ccc(cc1)O)O
NPC158151	DSNICWRJCXGVEE-UHFFFAOYSA-N	n.a.	n.a.	5316833	374.1	-4.021	2.263	2.68	8.0	2.0	107.59	5.0	3.0	InChI=1S/C19H18O8/c1-23-11-7-5-6-9(16(11)24-2)12-8-10(20)13-14(21)18(25-3)15(22)19(26-4)17(13)27-12/h5-8,21-22H,1-4H3	DSNICWRJCXGVEE-UHFFFAOYSA-N	COc1cccc(c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O)c1OC
NPC158157	Anthraquinone-2-Carboxylic Acid	9,10-dioxoanthracene-2-carboxylic acid	CHEMBL455581	67030	252.04	-3.607	2.318	3.233	4.0	1.0	71.44	1.0	3.0	InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)	ASDLSKCKYGVMAI-UHFFFAOYSA-N	O=C1c2cc(ccc2C(=O)c2c1cccc2)C(=O)O
NPC158162	UCNIUVSOJLHWRM-IDHAOPCBSA-N	n.a.	n.a.	n.a.	388.35	-3.746	3.547	4.085	3.0	1.0	26.71	4.0	4.0	InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19+,20-,21-,22+,23+,24+,25+/m1/s1	UCNIUVSOJLHWRM-IDHAOPCBSA-N	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12CO)N(C)C)N(C)C
NPC158168	KBNLDLGROQKYEQ-XFPNZXGSSA-N	n.a.	n.a.	n.a.	426.35	-5.485	5.363	5.464	2.0	0.0	34.14	1.0	5.0	InChI=1S/C29H46O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-22,24H,8-17H2,1-7H3/t19-,20+,21-,22+,24+,26+,27-,28+,29+/m0/s1	KBNLDLGROQKYEQ-XFPNZXGSSA-N	CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
NPC158170	MVSOEABWRCVGSX-ZUOKHONESA-N	n.a.	n.a.	n.a.	341.16	-2.035	1.21	1.07	5.0	1.0	59.0	2.0	4.0	InChI=1S/C20H23NO4/c1-21-9-6-12-10-15(24-2)19(23)18-17(12)13(21)4-7-20(18)8-5-14(22)16(11-20)25-3/h5,8,10-11,13,23H,4,6-7,9H2,1-3H3/t13-,20-/m1/s1	MVSOEABWRCVGSX-ZUOKHONESA-N	CN1CCc2cc(c(c3c2[C@H]1CC[C@@]13C=CC(=O)C(=C1)OC)O)OC
NPC158179	Icosa-5,8,11,14-Tetraynoic Acid	icosa-5,8,11,14-tetraynoic acid	CHEMBL458328	1780	296.18	-4.267	4.337	3.872	2.0	1.0	37.3	6.0	0.0	InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)	MGLDCXPLYOWQRP-UHFFFAOYSA-N	CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
NPC158183	FCZORVXRVVKVLF-SZNDQCEHSA-N	n.a.	n.a.	n.a.	374.14	-3.501	1.714	1.816	7.0	2.0	106.2	1.0	6.0	InChI=1S/C20H21NO5/c1-21(22)7-6-11-8-16-20(26-10-25-16)18-12-4-5-15(23-2)19(24-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-,21+/m1/s1	FCZORVXRVVKVLF-SZNDQCEHSA-N	C[N@]1(=O)CCc2cc3c(c4-c5ccc(c(c5C[C@@H]1c24)OC)OC)OCO3
NPC158189	NMAKPYRBEIRSSB-QXUJUKQOSA-N	n.a.	n.a.	n.a.	336.23	-3.725	1.86	3.026	4.0	2.0	74.6	6.0	2.0	InChI=1S/C20H32O4/c1-13(10-18(23)24)7-9-20(4)14(2)17(22)11-16-15(20)6-5-8-19(16,3)12-21/h11,13-15,21H,5-10,12H2,1-4H3,(H,23,24)/t13-,14+,15-,19+,20-/m1/s1	NMAKPYRBEIRSSB-QXUJUKQOSA-N	C[C@H](CC[C@]1(C)[C@@H](C)C(=O)C=C2[C@H]1CCC[C@@]2(C)CO)CC(=O)O
NPC15819	Xanthotoxol	9-hydroxyfuro[3,2-g]chromen-7-one	CHEMBL1192	65090	202.03	-3.147	1.709	1.819	4.0	1.0	63.58	0.0	3.0	InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H	JWVYQQGERKEAHW-UHFFFAOYSA-N	O=c1ccc2c(o1)c(O)c1c(c2)cco1
NPC158197	MANYEARKZBQLSB-JAUKUMGQSA-N	n.a.	n.a.	n.a.	534.1	-4.246	0.33	1.235	14.0	7.0	233.65	7.0	4.0	InChI=1S/C24H22O14/c1-8(35-24-20(31)18(29)19(30)21(38-24)22(32)33)23(34)36-10-5-13(27)17-14(28)7-15(37-16(17)6-10)9-2-3-11(25)12(26)4-9/h2-8,18-21,24-27,29-31H,1H3,(H,32,33)/t8-,18-,19-,20+,21-,24+/m1/s1	MANYEARKZBQLSB-JAUKUMGQSA-N	C[C@H](C(=O)Oc1cc(c2c(=O)cc(c3ccc(c(c3)O)O)oc2c1)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O
NPC158208	Cholestane-3Beta,5Alpha,6Beta,7Beta-Tetrol	(3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol	CHEMBL1825079	56678658	436.36	-4.265	5.287	5.429	4.0	4.0	80.92	5.0	4.0	InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27+/m1/s1	XOUZTYUNBKJPDT-HTYANLOZSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@]1([C@@H]([C@@H]3O)O)O)O
NPC158214	Rugosin D	n.a.	CHEMBL454004	16129626	1874.19	-2.736	1.536	3.184	52.0	29.0	877.36	20.0	14.0	InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1	LELFYNPFJFAEND-YLVKXZTISA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)Oc2c(cc(c(c2O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O2)OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2)O)O)O)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC158222	(E)-3-(2,4-Dihydroxyphenyl)-1-(4-Hydroxyphenyl)Prop-2-En-1-One	(E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL3335591	5322052	256.07	-2.834	2.514	2.626	4.0	3.0	77.76	3.0	2.0	InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H/b8-4+	VDYSHUXENHRSOO-XBXARRHUSA-N	Oc1ccc(cc1)C(=O)/C=C/c1ccc(cc1O)O
NPC158228	AJPFDLSTNHSVQG-UHFFFAOYSA-N	n.a.	n.a.	551906	267.16	-0.808	0.201	-0.778	6.0	1.0	65.37	4.0	4.0	InChI=1S/C13H21N3O3/c1-10(17)19-5-2-13-8-15-3-4-16(9-13)7-11(6-15)12(13)14-18/h11,18H,2-9H2,1H3	AJPFDLSTNHSVQG-UHFFFAOYSA-N	CC(=O)OCCC12CN3CCN(CC(C3)C2=NO)C1
NPC158233	CJHBVBNPNXOWBA-HLIKQWNHSA-N	n.a.	n.a.	5281310	596.3	-5.28	3.254	3.837	9.0	0.0	110.5	9.0	6.0	InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1	CJHBVBNPNXOWBA-HLIKQWNHSA-N	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@H](CC(=O)OC)[C@]1(C)C2=C(C)[C@@H](C[C@H]2O[C@H]31)c1ccoc1)OC(=O)C
NPC158243	GGAHWMQNGYKGTF-OIFRWYPSSA-N	n.a.	n.a.	5315676	504.31	-3.939	1.915	2.514	7.0	4.0	124.29	3.0	5.0	InChI=1S/C29H44O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,15-17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t15?,16?,17?,19-,21+,22-,23-,24?,26+,27+,28?,29?/m0/s1	GGAHWMQNGYKGTF-OIFRWYPSSA-N	CCC1CC(C(C)([C@H]2CCC3(C4=CC(=O)[C@@H]5C[C@H]([C@H](C[C@]5(C)C4CC[C@]23C)O)O)O)O)OC(=O)C1C
NPC158247	IMRHHTXGMJUEIE-UHFFFAOYSA-N	n.a.	n.a.	5316005	390.2	-4.223	2.385	3.775	6.0	3.0	104.06	4.0	3.0	InChI=1S/C22H30O6/c1-6-28-11(3)9-13-17(23)14-16(21(27)18(13)24)22(5)8-7-10(2)12(4)15(22)20(26)19(14)25/h11,15,19-20,23,25-26H,6-9H2,1-5H3	IMRHHTXGMJUEIE-UHFFFAOYSA-N	CCOC(C)CC1=C(C2=C(C(=O)C1=O)C1(C)CCC(=C(C)C1C(C2O)O)C)O
NPC15825	DLRVVLDZNNYCBX-NLKBMFIHSA-N	n.a.	n.a.	n.a.	342.12	-0.769	-3.123	-2.444	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1	DLRVVLDZNNYCBX-NLKBMFIHSA-N	C([C@@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@H]2[C@H]([C@H]([C@@H]([C@H](O)O2)O)O)O)O1)O)O)O)O
NPC158253	2-Methyl-5-{8(Z),11(Z)-Pentadecadienyl}Resorcinol	2-methyl-5-[(8Z,11Z)-pentadeca-8,11-dienyl]benzene-1,3-diol	CHEMBL470555	5319544	330.26	-2.937	4.574	5.538	2.0	2.0	40.46	12.0	1.0	InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8-	IZGYQWUVUWZOPQ-AFJQJTPPSA-N	CCC/C=C\C/C=C\CCCCCCCc1cc(O)c(c(c1)O)C
NPC158257	PUWRLDPHAKKTKR-UHFFFAOYSA-N	n.a.	n.a.	169364	184.15	-2.776	2.926	3.554	2.0	0.0	26.3	8.0	0.0	InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3	PUWRLDPHAKKTKR-UHFFFAOYSA-N	CCCCCCC(C=C)OC(=O)C
NPC158259	PLKQPRRVFTZBAE-UHFFFAOYSA-N	n.a.	n.a.	341188	392.16	-3.197	3.915	6.379	5.0	1.0	68.9	3.0	4.0	InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3	PLKQPRRVFTZBAE-UHFFFAOYSA-N	CC(=CCc1c(ccc2c1c(=O)c1c(cc3c(C=CC(C)(C)O3)c1O)o2)OC)C
NPC15826	Fomepizole	4-methyl-1H-pyrazole	CHEMBL1308	3406	82.05	0.057	0.683	0.565	2.0	1.0	28.68	0.0	1.0	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)	RIKMMFOAQPJVMX-UHFFFAOYSA-N	Cc1c[nH]nc1
NPC158267	JHGBGRLHQJNGPN-GOSISDBHSA-N	n.a.	n.a.	n.a.	384.12	-4.062	2.551	3.444	7.0	3.0	109.36	2.0	4.0	InChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3/t18-/m1/s1	JHGBGRLHQJNGPN-GOSISDBHSA-N	CC1(C)[C@@H](Cc2c(cc3c(cc(c4ccc(cc4O)O)c(=O)o3)c2OC)O1)O
NPC158270	CFZAANHRVVSLNX-LSDHHAIUSA-N	n.a.	n.a.	n.a.	428.07	-5.851	2.033	3.315	9.0	3.0	118.34	5.0	5.0	InChI=1S/C32H28O8/c1-13-8-21-26(22(33)9-13)32(37)28-18(29(21)34)7-6-17(30(28)35)25-19-10-14(2)40-15(3)24(19)31(36)27-20(25)11-16(38-4)12-23(27)39-5/h6-9,11-12,14-15,33,35-36H,10H2,1-5H3/t14-,15+/m0/s1	CFZAANHRVVSLNX-LSDHHAIUSA-N	Cc1cc2c(c(c1)O)C(=O)c1c(ccc(c3c4C[C@H](C)O[C@H](C)c4c(c4c3cc(cc4OC)OC)O)c1O)C2=O
NPC158278	HOQXGLDIGCGUGA-RWVWRCSYSA-M	n.a.	n.a.	n.a.	556.29	-2.87	1.9	3.146	11.0	5.0	172.21	23.0	1.0	InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)33-16-19(26)17-34-25-24(30)23(29)22(28)20(36-25)18-35-37(31)32/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32)/p-1/t19-,20+,22+,23-,24+,25-/m0/s1	HOQXGLDIGCGUGA-RWVWRCSYSA-M	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)[O-])O1)O)O)O)O
NPC158285	RUVPNJSJTWTANE-LFCBYZEKSA-N	n.a.	n.a.	301751	422.21	-4.194	4.229	6.1	5.0	2.0	75.99	7.0	3.0	InChI=1S/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1	RUVPNJSJTWTANE-LFCBYZEKSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3C[C@@H]4[C@@]5(CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)O4)O)O)O
NPC158290	AKNILCMFRRDTEY-MRFBWRKESA-N	n.a.	n.a.	9849283	406.2	-3.405	0.93	1.453	7.0	2.0	102.29	2.0	4.0	InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13-,14?,15-,16+,17-,18?,19?,21?,22+,23?/m1/s1	AKNILCMFRRDTEY-MRFBWRKESA-N	COc1cc(ccc1O)C(=O)OC1C2C=COC(C2C2(CO)C1O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC158293	GQRAZEJOXPGRMJ-IBGZPJMESA-N	n.a.	n.a.	n.a.	316.2	-3.417	3.481	3.861	3.0	3.0	60.69	5.0	2.0	InChI=1S/C20H28O3/c1-12(2)16-10-14-7-6-13(3)15(17(14)11-18(16)21)8-9-19(22)20(4,5)23/h6-7,10-12,19,21-23H,8-9H2,1-5H3/t19-/m0/s1	GQRAZEJOXPGRMJ-IBGZPJMESA-N	CC(C)c1cc2ccc(C)c(CC[C@@H](C(C)(C)O)O)c2cc1O
NPC158295	YUFZXVOYNSJPSJ-UHFFFAOYSA-N	n.a.	n.a.	10062187	280.07	-5.84	2.579	3.233	4.0	0.0	64.35	0.0	4.0	InChI=1S/C17H12O4/c1-8-7-21-17-11-6-5-9-10(3-2-4-12(9)18)14(11)16(20)15(19)13(8)17/h5-7H,2-4H2,1H3	YUFZXVOYNSJPSJ-UHFFFAOYSA-N	Cc1coc2-c3ccc4c(CCCC4=O)c3C(=O)C(=O)c12
NPC158296	YOKKWAMWHXWVML-FJJOPCRESA-N	n.a.	n.a.	10920380	1346.42	-0.218	-0.294	-2.028	33.0	12.0	491.47	20.0	9.0	InChI=1S/C53H86O33S3/c1-21(54)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)81-48-43(35(59)29(18-75-48)86-89(70,71)72)85-49-44(84-45-36(60)32(56)26(55)17-74-45)37(61)40(22(2)78-49)82-47-39(63)42(34(58)28(80-47)20-77-88(67,68)69)83-46-38(62)41(73-8)33(57)27(79-46)19-76-87(64,65)66/h12,22-23,25-49,55-63H,9-11,13-20H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)/t22-,23-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,51-,52-,53+/m1/s1	YOKKWAMWHXWVML-FJJOPCRESA-N	CC(=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OS(=O)(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O1)O)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC158300	SDKGJLREAMABGO-BSXPSEOHSA-N	n.a.	n.a.	11968803	388.17	-1.469	0.509	0.595	9.0	4.0	134.91	7.0	2.0	InChI=1S/C18H28O9/c1-4-6-10-9(5-2)17(25-8-11(10)16(23)24-3)27-18-15(22)14(21)13(20)12(7-19)26-18/h5,8,10,12-15,17-22H,4,6-7H2,1-3H3/b9-5+/t10?,12-,13+,14+,15+,17?,18+/m1/s1	SDKGJLREAMABGO-BSXPSEOHSA-N	CCCC1/C(=C\C)/C(OC=C1C(=O)OC)O[C@H]1[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
NPC158302	Tricolorin D	n.a.	CHEMBL450741	44575282	1022.57	-4.405	3.713	5.275	21.0	7.0	294.35	16.0	5.0	InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(51)61-24-31-35(54)38(57)42(49(66-31)69-41-37(56)34(53)28(7)63-48(41)65-30)70-50-44(68-46(60)26(5)11-3)43(40(29(8)64-50)67-45(59)25(4)10-2)71-47-39(58)36(55)33(52)27(6)62-47/h25-31,33-44,47-50,52-58H,9-24H2,1-8H3/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1	UBRLBRKLLFOEPE-RGKUUGFNSA-N	CCCCC[C@H]1CCCCCCCCCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2[C@H]([C@H]([C@@H](C)O[C@H]2O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)[C@@H](C)CC)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)OC(=O)[C@@H](C)CC)O)O
NPC158306	RUXOGPGQKCWGOH-BGEHYGTQSA-N	n.a.	n.a.	6325934	550.31	-3.893	2.727	2.477	9.0	5.0	141.98	5.0	6.0	InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16-,18+,19?,20?,21?,22?,24-,25-,26+,27-,28?,29+,30-/m0/s1	RUXOGPGQKCWGOH-BGEHYGTQSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC1CC[C@@]2(CO)[C@H](CCC3C2CCC2(C)C(CC[C@]32O)C2=CC(=O)OC2)C1)O)OC)O
NPC158307	SASUFNRGCZMRFD-LYOLWDNZSA-N	n.a.	n.a.	53477765	470.27	-4.616	3.716	3.938	6.0	1.0	93.2	2.0	6.0	InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28?/m0/s1	SASUFNRGCZMRFD-LYOLWDNZSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@H]1CC[C@H]2[C@@H]3C[C@@H]4C5([C@H](C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)O)O4)O
NPC158319	REOWXEUUAXLCRM-DTRRUJLXSA-N	n.a.	n.a.	14216306	528.27	-4.523	1.126	2.732	8.0	3.0	130.36	4.0	5.0	InChI=1S/C30H40O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,33,35-36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1	REOWXEUUAXLCRM-DTRRUJLXSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@H](C)C1=C[C@@H]([C@]2([C@@H]3C[C@H]([C@]4(CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)O)O)O)OC(=O)C
NPC158325	Alnuside B	(5S)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one	CHEMBL598970	11684063	462.19	-2.319	0.581	0.86	9.0	6.0	156.91	10.0	3.0	InChI=1S/C24H30O9/c25-16-6-1-14(2-7-16)3-8-17(26)12-18(9-4-15-5-10-19(27)20(28)11-15)33-24-23(31)22(30)21(29)13-32-24/h1-2,5-7,10-11,18,21-25,27-31H,3-4,8-9,12-13H2/t18-,21+,22-,23+,24-/m0/s1	KQQLSXWIDDTWRR-RABNCREUSA-N	c1cc(ccc1CCC(=O)C[C@H](CCc1ccc(c(c1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC158329	Gambogic Acid	n.a.	CHEMBL555017	9852185	628.3	-3.259	4.202	7.96	8.0	2.0	119.36	8.0	7.0	InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1	GEZHEQNLKAOMCA-RRZNCOCZSA-N	CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C
NPC158331	(-)-(7S,8S,7'r,8'r)-4'-Dihydroxy-3,4,3',5'-Tetramethoxy-7,7'-Epoxylignan	4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CHEMBL3105538	76317427	388.19	-5.03	3.642	4.071	6.0	1.0	66.38	6.0	3.0	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13+,21-,22+/m0/s1	AGYZMBXYRZJNNA-AHIIRKPMSA-N	COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O
NPC158333	Orthosiphol X	[(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3-acetyloxy-4-benzoyloxy-7-ethenyl-5,8a,9-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] benzoate	CHEMBL445290	10054823	634.28	-4.554	2.78	4.28	10.0	3.0	156.66	9.0	5.0	InChI=1S/C36H42O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1	ADVJBOBFOAHJLA-KXWDHPLKSA-N	C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1
NPC158334	UTOHVMLCPJSXEB-XZQAYTDWSA-N	n.a.	n.a.	101033348	280.17	-4.314	2.554	2.556	4.0	0.0	52.6	1.0	3.0	InChI=1S/C16H24O4/c1-9-6-5-7-11-8-16(19-4)12(10(2)14(18)20-16)13(17)15(9,11)3/h9,11,13,17H,5-8H2,1-4H3/t9-,11+,13+,15+,16-/m0/s1	UTOHVMLCPJSXEB-XZQAYTDWSA-N	C[C@H]1CCC[C@@H]2C[C@]3(C(=C(C)C(=O)O3)[C@H]([C@]12C)O)OC
NPC158339	IGGWKHQYMAJOHK-UHFFFAOYSA-N	n.a.	n.a.	518574	290.26	-5.776	4.829	5.775	1.0	0.0	9.23	1.0	3.0	InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3	IGGWKHQYMAJOHK-UHFFFAOYSA-N	C=CC1(C)CCC2C3(C)CCCC(C)(C)C3CCC2(C)O1
NPC158344	3-O-Beta-D-Xylopyranosylperiplogenin	3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CHEMBL249248	44445802	522.28	-3.327	1.073	1.721	9.0	6.0	152.98	3.0	6.0	InChI=1S/C28H42O9/c1-25-7-3-16(37-24-23(32)22(31)20(29)14-36-24)12-27(25,33)9-5-19-18(25)4-8-26(2)17(6-10-28(19,26)34)15-11-21(30)35-13-15/h11,16-20,22-24,29,31-34H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26+,27-,28-/m0/s1	PJCAANBWOIEGPP-RWQXGAIOSA-N	C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC158352	PJJGBCYNFZEDCI-JOKGWGHTSA-N	n.a.	n.a.	11289450	296.13	-1.955	0.326	0.32	6.0	3.0	104.06	1.0	3.0	InChI=1S/C15H20O6/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-8,10-13,16,18,20H,1,3-5H2,2H3/t7-,8+,10+,11+,12-,13-,15+/m1/s1	PJJGBCYNFZEDCI-JOKGWGHTSA-N	C=C1C[C@@H]([C@@H]2[C@@H]([C@H]3[C@H](C)C(=O)C[C@@H]13)OC(=O)[C@@]2(CO)O)O
NPC158354	ZJRPDIPXWGIHRB-MLDBLENXSA-N	n.a.	n.a.	101000465	440.18	-3.066	1.277	4.251	7.0	5.0	127.45	6.0	3.0	InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14?,23-,25-/m0/s1	ZJRPDIPXWGIHRB-MLDBLENXSA-N	CC(=CCC(Cc1c(cc(c2C(=O)[C@@H]([C@H](c3ccc(cc3O)O)Oc12)O)O)O)C(=C)C)C
NPC158365	WXJOFFCABOWXRD-KFUVVSGXSA-N	n.a.	n.a.	n.a.	812.38	-4.53	1.923	3.107	12.0	0.0	118.16	3.0	16.0	InChI=1S/C48H52N4O8/c53-38-15-23-13-28(32-20-45(23,57-38)34-5-2-11-51(32)34)40-30-18-26(31-22-47(30,59-43(40)55)36-7-4-10-50(31)36)27-17-25-19-48(37-8-1-9-49(25)37)42(27)41(44(56)60-48)29-14-24-16-39(54)58-46(24)21-33(29)52-12-3-6-35(46)52/h15-17,25-26,28-29,31-37H,1-14,18-22H2/t25-,26-,28+,29+,31+,32+,33+,34-,35-,36-,37-,45+,46+,47+,48-/m0/s1	WXJOFFCABOWXRD-KFUVVSGXSA-N	C1C[C@H]2[C@@]34C[C@H](C=C([C@@H]5CC6=C([C@@H]7CC8=CC(=O)O[C@@]98C[C@H]7N7CCC[C@@H]97)C(=O)O[C@@]76C[C@H]5N5CCC[C@@H]75)C3=C([C@@H]3CC5=CC(=O)O[C@@]65C[C@H]3N3CCC[C@@H]63)C(=O)O4)N2C1
NPC158367	Cyclamiretin A	n.a.	CHEMBL374093	44419686	912.51	-4.426	2.346	1.748	17.0	9.0	263.75	8.0	9.0	InChI=1S/C47H76O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-40,48,50-57H,8-19,21H2,1-7H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+,47-/m0/s1	MKOLINYFCYHLHC-AIZXFEFNSA-N	OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC15837	IOIMKKFMGZPICM-UHFFFAOYSA-N	n.a.	CHEMBL463077	n.a.	498.37	-2.845	4.988	10.41	4.0	4.0	80.92	19.0	2.0	InChI=1S/C32H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-23-26(33)24-28-29(25)32(36)31(35)27(30(28)34)22-20-18-16-14-12-10-8-6-4-2/h23-24,33,35H,3-22H2,1-2H3/p-1	IOIMKKFMGZPICM-UHFFFAOYSA-N	CCCCCCCCCCCc1cc(cc2c1C(=O)C(=C(CCCCCCCCCCC)C2=O)O)[O-]
NPC158371	Euscaphic Acid	(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL239075	471426	488.35	-4.071	4.326	4.52	5.0	4.0	97.99	1.0	5.0	InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1	OXVUXGFZHDKYLS-QUFHAEKXSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC158376	Corytuberine	(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol	CHEMBL227965	160500	327.15	-2.32	2.496	2.388	5.0	2.0	62.16	2.0	4.0	InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1	WHFUDAOCYRYAKQ-LBPRGKRZSA-N	COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
NPC158380	PDRYQKYYJPFATG-CZKCSJLSSA-N	n.a.	n.a.	n.a.	320.24	-3.231	2.261	2.013	3.0	3.0	60.69	1.0	3.0	InChI=1S/C20H32O3/c1-12(2)14-8-9-18(4)11-20(23)13(3)6-7-16(22)19(20,5)10-15(21)17(14)18/h12,15-16,21-23H,3,6-11H2,1-2,4-5H3/t15-,16-,18-,19-,20+/m0/s1	PDRYQKYYJPFATG-CZKCSJLSSA-N	CC(C)C1=C2[C@H](C[C@@]3(C)[C@H](CCC(=C)[C@@]3(C[C@]2(C)CC1)O)O)O
NPC158381	QEFNQQRVZDFDIJ-QEYWKRMJSA-N	n.a.	n.a.	92467559	204.14	-0.885	-0.074	0.008	4.0	4.0	80.92	2.0	1.0	InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1	QEFNQQRVZDFDIJ-QEYWKRMJSA-N	C[C@]1(CC[C@@H](C[C@@H]1O)[C@](C)(CO)O)O
NPC158383	YXVDCUSVRUNXEM-RMKNXTFCSA-N	n.a.	n.a.	5352222	340.09	-3.273	1.177	2.165	6.0	2.0	93.06	3.0	4.0	InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h6-8H,4-5H2,1-3H3/b9-6+	YXVDCUSVRUNXEM-RMKNXTFCSA-N	CC(C)CC/C=C(\C)/C=O
NPC15839	N-Phenylpropanamide	N-phenylpropanamide	CHEMBL1870645	12107	149.08	-2.029	1.612	1.71	2.0	1.0	29.1	3.0	1.0	InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)	ZTHRQJQJODGZHV-UHFFFAOYSA-N	CCC(=Nc1ccccc1)O
NPC158393	Lamesticumin C	(4aS,8aR)-4-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione	CHEMBL1782131	53262849	454.34	-4.737	4.484	5.249	3.0	1.0	54.37	2.0	4.0	InChI=1S/C30H46O3/c1-18-9-12-23-27(3,4)25(32)13-15-29(23,7)20(18)10-11-21-19(2)22(31)17-24-28(5,6)26(33)14-16-30(21,24)8/h20,23-25,32H,1,9-17H2,2-8H3/t20-,23-,24-,25-,29+,30+/m0/s1	DJHULNDUQFBXME-DVMOUVJLSA-N	C=C1CC[C@H]2C(C)(C)[C@H](CC[C@]2(C)[C@H]1CCC1=C(C)C(=O)C[C@H]2C(C)(C)C(=O)CC[C@]12C)O
NPC15840	TZOJRHPFRKYYBI-OLQIXAPSSA-N	n.a.	CHEMBL3338243	21577243	326.2	-1.708	2.219	1.827	4.0	1.0	45.47	3.0	4.0	InChI=1S/C20H26N2O2/c1-12(24)8-13-9-19-20-15(10-18(21(19)2)16(13)11-23)14-6-4-5-7-17(14)22(20)3/h4-7,13,16,18-19,23H,8-11H2,1-3H3/t13-,16-,18+,19+/m1/s1	TZOJRHPFRKYYBI-OLQIXAPSSA-N	OC[C@@H]1[C@H](CC(=O)C)C[C@@H]2N([C@H]1Cc1c2n(c2c1cccc2)C)C
NPC158404	QKFAFSGJTMHRRY-ICSBZGNSSA-M	n.a.	n.a.	23671158	359.03	-0.277	-1.149	-1.332	10.0	5.0	166.11	7.0	1.0	InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;	QKFAFSGJTMHRRY-ICSBZGNSSA-M	C=CC/C(=N\OS(=O)(=O)[O-])/SC1C(C(C(C(CO)O1)O)O)O.[K+]
NPC158411	Narchinol B	(4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one	CHEMBL1933707	56835095	208.11	-0.83	-1.417	0.359	3.0	0.0	51.21	0.0	2.0	InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8+,11-,12+/m1/s1	MPVZRKBKGSHLGP-FCMYFTRRSA-N	C[C@@H]1C[C@@H](C=C2C(=O)C=C[C@H]([C@@]12C)O)O
NPC158471	(-)-Machilusin	5-[(2S,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole	CHEMBL559937	45268387	356.16	-5.885	4.111	4.795	5.0	0.0	46.15	4.0	4.0	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20+,21+/m1/s1	HSMDOSKNXLVXIP-KNRKYQCFSA-N	C[C@@H]1[C@H](C)[C@@H](c2ccc3c(c2)OCO3)O[C@@H]1c1ccc(c(c1)OC)OC
NPC15848	QWLVWKQNMLEYTB-HNNXBMFYSA-N	n.a.	n.a.	n.a.	327.15	-2.748	3.046	2.694	5.0	1.0	51.16	3.0	4.0	InChI=1S/C19H21NO4/c1-20-6-5-13-9-18-19(24-11-23-18)10-14(13)15(20)7-12-3-4-16(21)17(8-12)22-2/h3-4,8-10,15,21H,5-7,11H2,1-2H3/p+1/t15-/m0/s1	QWLVWKQNMLEYTB-HNNXBMFYSA-N	C[NH+]1CCc2cc3c(cc2[C@@H]1Cc1ccc(c(c1)OC)O)OCO3
NPC158481	Atraric Acid	methyl 2,4-dihydroxy-3,6-dimethylbenzoate	CHEMBL508287	78435	196.07	-2.129	1.85	2.515	4.0	2.0	66.76	2.0	1.0	InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3	UUQHKWMIDYRWHH-UHFFFAOYSA-N	COC(=O)c1c(C)cc(c(c1O)C)O
NPC158494	YESPQCLKTIRGLU-UHFFFAOYSA-N	n.a.	n.a.	147329	300.21	-2.752	5.168	7.085	2.0	1.0	29.46	3.0	3.0	InChI=1S/C20H16NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-8H,4-5,9-10H2,1H3/q+1	YESPQCLKTIRGLU-UHFFFAOYSA-N	Cc1c2ccc3c(c2c[n+]2CCc4cc5c(cc4-c12)OCO5)OCO3
NPC1585	AXMGBHSOSKCMBD-QNEGUESWSA-N	n.a.	n.a.	46845012	1268.64	-2.588	1.203	1.361	28.0	17.0	453.28	19.0	9.0	InChI=1S/C60H100O28/c1-24(2)10-9-16-60(78,55(77)88-53-48(43(73)38(68)30(21-62)82-53)86-52-46(76)42(72)37(67)29(20-61)81-52)28-13-18-58(7)27(28)11-12-33-56(5)17-15-34(57(6,23-64)32(56)14-19-59(33,58)8)84-54-49(87-51-45(75)41(71)36(66)26(4)80-51)47(39(69)31(22-63)83-54)85-50-44(74)40(70)35(65)25(3)79-50/h10,25-54,61-76,78H,9,11-23H2,1-8H3/t25-,26-,27+,28-,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51-,52-,53-,54-,56-,57+,58+,59+,60-/m0/s1	AXMGBHSOSKCMBD-QNEGUESWSA-N	CC(=CCC[C@]([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H]([C@](C)(CO)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C
NPC15850	Taxuspine B	n.a.	CHEMBL339942	5321744	622.28	-5.498	3.16	4.194	10.0	0.0	139.34	10.0	4.0	InChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,40H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,32+,35-/m0/s1	RWMXWLFXARITCC-CRMVJMMESA-N	CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)/C/2=C/[C@H](OC(=O)C)[C@H]3C(C(=C(C)[C@H](C3)OC(=O)C)[C@H](C(=O)[C@@]1(C)C2)O)(C)C
NPC15851	(2S,3R,4E,8E,2'r)-1-O-(Beta-Glucopyranosyl)-N-(2'-Hydroxytetracosanoyl)-4,8-Sphingadienine	(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]tetracosanamide	CHEMBL230869	16757500	797.64	-1.807	5.239	9.899	10.0	7.0	168.94	39.0	1.0	InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b26-24+,34-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1	YZFYXQFXFONLCR-DSFCUWQCSA-N	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
NPC158525	Leoleorin A	(3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-3,5,6,7-tetrahydronaphthalen-2-one	CHEMBL3234609	86302558	316.2	-4.706	3.758	3.805	3.0	1.0	50.44	3.0	3.0	InChI=1S/C20H28O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-14,22H,5-6,8-10H2,1-4H3/t14-,19+,20-/m1/s1	LNSHYHLTQFBCDL-VOBQZIQPSA-N	C[C@@H]1C(=O)C=C2C(C)(C)CCC[C@]2(C)[C@]1(CCc1ccoc1)O
NPC158526	5-[(3R,3As,6S,6As)-3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-1,3-Benzodioxole	5-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole	CHEMBL1572261	11869417	354.11	-5.802	3.277	3.848	6.0	0.0	55.38	2.0	6.0	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1	PEYUIKBAABKQKQ-FQZPYLGXSA-N	c1cc2c(cc1[C@@H]1[C@@H]3CO[C@@H](c4ccc5c(c4)OCO5)[C@@H]3CO1)OCO2
NPC158527	RPRPDTXKGSIXMD-UHFFFAOYSA-N	n.a.	n.a.	12294	172.15	-3.646	3.355	3.718	2.0	0.0	26.3	8.0	0.0	InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3	RPRPDTXKGSIXMD-UHFFFAOYSA-N	CCCCCC(=O)OCCCC
NPC158534	FRMCCTDTYSRUBE-AIUMHDJVSA-N	n.a.	n.a.	n.a.	220.18	-4.323	4.234	4.454	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1	FRMCCTDTYSRUBE-AIUMHDJVSA-N	C=C1CC[C@H]2[C@@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C
NPC158535	ANSNHOYHRRPFIU-XJFOESAGSA-N	n.a.	n.a.	101318102	246.13	-2.837	1.572	2.274	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H18O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h4,11-14,16H,3,5-6H2,1-2H3/t11-,12+,13-,14-/m1/s1	ANSNHOYHRRPFIU-XJFOESAGSA-N	CC1=CCC2=C(C)C[C@H]([C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12)O
NPC158537	KMOUJOKENFFTPU-NFRVFMFJSA-N	n.a.	n.a.	44257792	432.11	-3.954	1.188	1.164	10.0	6.0	170.05	4.0	4.0	InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16?,18-,19+,20?,21-/m1/s1	KMOUJOKENFFTPU-NFRVFMFJSA-N	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)O
NPC158540	VOANMQWFRWOKSM-GTYIJXNISA-N	n.a.	n.a.	101110191	906.27	-2.935	3.49	8.534	12.0	10.0	220.76	6.0	12.0	InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45+,46-,49+,50-,53+,55+,56+/m0/s1	VOANMQWFRWOKSM-GTYIJXNISA-N	c1cc(ccc1[C@H]1c2c(cc(cc2O)O)[C@H]2c3c(cc(c4[C@H](c5cc(cc6c5[C@H](c5cc(cc(c5)O)O)[C@@H](c5ccc(cc5)O)O6)O)[C@@H](c5ccc(cc5)O)[C@@H]1c34)O)O[C@@H]2c1ccc(cc1)O)O
NPC158546	(1S,4As,7S,7As)-1-[(2R,3S,4R,5R,6S)-4,5-Dihydroxy-3-(4-Hydroxybenzoyl)Oxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-7-Hydroxy-7-Methyl-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[C]Pyran-4-Carboxylic Acid	(1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid	CHEMBL239350	16655052	496.16	-2.26	0.01	0.877	12.0	6.0	192.44	7.0	4.0	InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14+,15-,16+,17-,18+,21+,22-,23+/m1/s1	RFCSGMIUBXUYSE-VQIZJOCYSA-N	C[C@@]1(CC[C@@H]2C(=CO[C@H]([C@H]12)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)OC(=O)c1ccc(cc1)O)C(=O)O)O
NPC158548	JYGAZEJXUVDYHI-DGTMBMJNSA-M	n.a.	n.a.	25245484	236.18	-3.365	4.17	4.88	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1	JYGAZEJXUVDYHI-DGTMBMJNSA-M	CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)[O-]
NPC158550	JYGAZEJXUVDYHI-DGTMBMJNSA-N	n.a.	n.a.	11020893	236.18	-3.365	4.17	4.88	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1	JYGAZEJXUVDYHI-DGTMBMJNSA-N	CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O
NPC158558	YKLQOTMQENGJJX-MDTXFADZSA-N	n.a.	n.a.	44257224	562.17	-4.35	0.971	-0.078	13.0	6.0	197.74	7.0	5.0	InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19?,21+,22-,23+,24?,25?,26+,27-/m1/s1	YKLQOTMQENGJJX-MDTXFADZSA-N	COc1ccc(cc1)c1coc2cc(ccc2c1=O)O[C@H]1C([C@H]([C@@H](C(CO[C@H]2C([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC158565	[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-Hexadecanoyloxy-2,6,6-Trimethylcyclohexen-1-Yl]-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethylcyclohex-3-En-1-Yl] Hexadecanoate	[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate	CHEMBL2359253	5281250	1044.89	-7.279	7.589	16.611	4.0	0.0	52.6	42.0	2.0	InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1	XACHQDDXHDTRLX-XLVVAOPESA-N	CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)\C)\C)/C)/C)C
NPC158574	JJRUZTXRDDMYGM-UHFFFAOYSA-N	n.a.	n.a.	92239	936.49	-2.56	1.047	-0.71	20.0	13.0	327.6	13.0	8.0	InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3	JJRUZTXRDDMYGM-UHFFFAOYSA-N	CCCCCCCC(C)CC
NPC15858	STBAMMXQHOOUEO-MCXADFBZSA-N	n.a.	n.a.	n.a.	152.12	-1.758	0.745	2.565	1.0	0.0	17.07	0.0	3.0	InChI=1S/C27H38O5/c1-14-5-8-27(31-13-14)15(2)23-21(32-27)11-18-22-19(29)10-16-9-17(28)6-7-25(16,3)24(22)20(30)12-26(18,23)4/h10,14-15,17-18,21-24,28H,5-9,11-13H2,1-4H3/t14-,15-,17-,18-,21-,22+,23-,24-,25-,26-,27+/m0/s1	STBAMMXQHOOUEO-MCXADFBZSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5C(=O)C=C6C[C@H](CC[C@]6(C)[C@H]5C(=O)C[C@]34C)O)O2)OC1
NPC158587	OFZBQQUVMQGHDJ-QLFBSQMISA-N	n.a.	n.a.	164762	290.08	-2.977	0.9	0.858	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1	OFZBQQUVMQGHDJ-QLFBSQMISA-N	c1cc(c(cc1[C@@H]1[C@H]([C@@H](c2ccc(cc2O1)O)O)O)O)O
NPC158595	MIZDPYBNDZVDLH-UHFFFAOYSA-N	n.a.	n.a.	579671	166.14	-2.316	2.415	2.533	1.0	0.0	17.07	1.0	1.0	InChI=1S/C11H18O/c1-8(2)11(4)6-5-9(3)7-10(11)12/h9H,1,5-7H2,2-4H3	MIZDPYBNDZVDLH-UHFFFAOYSA-N	C=C(C)C1(C)CCC(C)CC1=O
NPC158614	XZUWIBKUNURJFV-KTJRIKHPSA-N	n.a.	n.a.	n.a.	518.19	-3.56	1.466	1.295	8.0	3.0	134.27	0.0	7.0	InChI=1S/C30H30O8/c1-10-7-16(31)20-13(4)29(36)38-27(20)23-15(10)9-18(33)30(23)6-5-14-8-17(32)19-12(3)28(35)37-26(19)21-11(2)25(34)24(30)22(14)21/h14-17,19-21,23,26-27,31-32H,1-9H2/t14-,15+,16-,17-,19-,20-,21-,23+,26+,27+,30-/m1/s1	XZUWIBKUNURJFV-KTJRIKHPSA-N	C=C1C[C@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@@]12CC[C@@H]2C[C@H]([C@H]3C(=C)C(=O)O[C@@H]3[C@@H]3C(=C)C(=O)C1=C23)O)O
NPC158623	(1'r,2's)-Candenatenin D	(3S,4R)-4-hydroxy-3-methoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexan-1-one	CHEMBL1080237	44254878	260.14	-2.426	1.278	1.419	3.0	1.0	46.53	4.0	2.0	InChI=1S/C16H20O3/c1-19-15-12-14(17)9-11-16(15,18)10-5-8-13-6-3-2-4-7-13/h2-8,15,18H,9-12H2,1H3/b8-5+/t15-,16-/m0/s1	KFMVODFIRJNHQI-TWZSPHTKSA-N	CO[C@H]1CC(=O)CC[C@]1(C/C=C/c1ccccc1)O
NPC15863	ZYYNEJWFGGVJQZ-BTHPXIEHSA-N	n.a.	n.a.	n.a.	892.53	-3.805	1.46	1.631	12.0	8.0	198.76	20.0	2.0	InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+/m0/s1	ZYYNEJWFGGVJQZ-BTHPXIEHSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](C(C)(C)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](C(C)(C)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC158635	Styraxlignolide F	(3S,4S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one	CHEMBL488098	11330069	534.21	-4.092	1.504	1.379	11.0	4.0	153.37	10.0	4.0	InChI=1S/C27H34O11/c1-33-18-6-4-15(11-20(18)34-2)9-17-16(13-36-26(17)32)8-14-5-7-19(21(10-14)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22-,23-,24+,25-,27-/m1/s1	AEMJDNJKSCBKRL-ZYKRCLGOSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@H]2COC(=O)[C@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
NPC15864	(1R,2S,5S)-3-Azabicyclo[3.1.0]Hexane-2-Carboxylic Acid	(1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid	CHEMBL1311694	11073435;11869789	127.06	-1.397	-0.411	-2.115	3.0	2.0	49.33	1.0	2.0	InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m1/s1	JBDOTWVUXVXVDR-WDCZJNDASA-N	C1[C@@H]2CN[C@@H]([C@H]12)C(=O)O
NPC158650	KQZCLLYCIUQNDV-FSRFTBLVSA-N	n.a.	n.a.	11968921	1762.8	-2.461	-0.414	-0.477	42.0	23.0	648.5	22.0	14.0	InChI=1S/C80H130O42/c1-28-42(86)51(95)56(100)65(110-28)108-25-37-49(93)53(97)64(121-68-57(101)52(96)48(92)36(21-81)113-68)73(114-37)115-38-26-109-67(55(99)50(38)94)118-61-44(88)30(3)112-70(59(61)103)120-63-47(91)35(85)24-107-72(63)122-74(104)80-18-16-75(4,5)20-32(80)31-10-11-40-76(6)14-13-41(77(7,27-82)39(76)12-15-79(40,9)78(31,8)17-19-80)116-71-62(46(90)34(84)23-106-71)119-69-58(102)60(43(87)29(2)111-69)117-66-54(98)45(89)33(83)22-105-66/h10,28-30,32-73,81-103H,11-27H2,1-9H3/t28-,29-,30-,32?,33+,34-,35-,36+,37+,38+,39?,40?,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68+,69-,70+,71-,72?,73-,76-,77+,78?,79+,80-/m0/s1	KQZCLLYCIUQNDV-FSRFTBLVSA-N	C[C@H]1[C@@H]([C@@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H]([C@H](C)O[C@@H]([C@@H]2O)O[C@@H]2[C@H]([C@H](COC2OC(=O)[C@@]23CCC(C)(C)CC3C3=CCC4[C@@]5(C)CC[C@@H]([C@](C)(CO)C5CC[C@@]4(C)C3(C)CC2)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O)O)O1)O)O)O
NPC158654	Methyl Protocatechuate	methyl 3,4-dihydroxybenzoate	CHEMBL486027	287064	168.04	-1.492	1.927	1.443	4.0	2.0	66.76	2.0	1.0	InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3	CUFLZUDASVUNOE-UHFFFAOYSA-N	COC(=O)c1ccc(c(c1)O)O
NPC158662	Primulagenin	(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol	CHEMBL496854	10004345	458.38	-4.971	4.56	5.746	3.0	3.0	60.69	1.0	5.0	InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1	YHGVYECWZWIVJC-TVZJSHMMSA-N	CC1(C)CC[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O
NPC158663	2Beta,3Beta,4Beta,Trihydroxycelarbico	n.a.	CHEMBL1076610	46239957	610.24	-4.311	2.42	3.9	11.0	2.0	154.89	10.0	5.0	InChI=1S/C33H38O11/c1-18(34)40-24-25(36)32(6,39)33-26(41-19(2)35)22(30(3,4)44-33)17-23(42-28(37)20-13-9-7-10-14-20)31(33,5)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25+,26-,27+,31-,32+,33-/m1/s1	VUXZIMAQBPJZQB-YIBJYTJTSA-N	CC(=O)O[C@@H]1[C@@H]([C@@](C)([C@@]23[C@@H]([C@@H](C[C@@H]([C@]2(C)[C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)C(C)(C)O3)OC(=O)C)O)O
NPC158672	Homoaerothionin	(5S,6R)-7,9-dibromo-N-[5-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide	CHEMBL229679	100315	827.86	-4.475	1.425	2.809	12.0	4.0	160.3	12.0	4.0	InChI=1S/C25H28Br4N4O8/c1-38-18-12(26)8-24(20(34)16(18)28)10-14(32-40-24)22(36)30-6-4-3-5-7-31-23(37)15-11-25(41-33-15)9-13(27)19(39-2)17(29)21(25)35/h8-9,20-21,34-35H,3-7,10-11H2,1-2H3,(H,30,36)(H,31,37)/t20-,21-,24+,25+/m0/s1	UXPNMQCEVMBCIR-KXTAGPOFSA-N	COC1=C([C@@H]([C@@]2(C=C1Br)CC(=NO2)C(=O)NCCCCCNC(=O)C1=NO[C@]2(C=C(C(=C([C@@H]2O)Br)OC)Br)C1)O)Br
NPC158673	Platyphyllonol-5-O-Beta-D-Xylopyranoside	(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one	CHEMBL2346809	10599483	446.19	-2.622	1.224	1.255	8.0	5.0	136.68	10.0	3.0	InChI=1S/C24H30O8/c25-17-7-1-15(2-8-17)5-11-19(27)13-20(12-6-16-3-9-18(26)10-4-16)32-24-23(30)22(29)21(28)14-31-24/h1-4,7-10,20-26,28-30H,5-6,11-14H2/t20-,21+,22-,23+,24-/m0/s1	GTGWRSYHHGXYAS-QOXFPCGXSA-N	Oc1ccc(cc1)CCC(=O)C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCc1ccc(cc1)O
NPC158675	KDMSVYIHKLZKET-UHFFFAOYSA-N	n.a.	n.a.	69820	160.11	-0.607	0.011	0.798	3.0	2.0	57.53	7.0	0.0	InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11)	KDMSVYIHKLZKET-UHFFFAOYSA-N	C(CCCC(=O)O)CCCO
NPC1587	UGPOBASOHYMNAK-UHFFFAOYSA-N	n.a.	n.a.	11267045	316.06	-3.673	2.209	2.817	7.0	4.0	120.36	2.0	3.0	InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3	UGPOBASOHYMNAK-UHFFFAOYSA-N	COc1cc(cc(c1O)O)c1cc(=O)c2c(cc(cc2o1)O)O
NPC158702	KJLUDHCNWCIINR-UHFFFAOYSA-N	n.a.	n.a.	5316720	188.06	-2.615	1.445	1.641	4.0	3.0	80.04	1.0	2.0	InChI=1S/C10H8N2O2/c11-5-4-6-9-7(12-10(6)14)2-1-3-8(9)13/h1-3,6,13H,4H2,(H,12,14)	KJLUDHCNWCIINR-UHFFFAOYSA-N	c1cc2c(C(CC#N)C(=N2)O)c(c1)O
NPC158728	OXHMSAWRYKJSJR-HXUWFJFHSA-N	n.a.	n.a.	n.a.	422.21	-3.218	4.026	6.9	5.0	3.0	86.99	5.0	3.0	InChI=1S/C26H30O5/c1-14(2)6-9-17-16(5)8-11-18(24(17)29)20-13-31-26-19(10-7-15(3)4)21(27)12-22(28)23(26)25(20)30/h6-8,11-12,20,27-29H,9-10,13H2,1-5H3/t20-/m1/s1	OXHMSAWRYKJSJR-HXUWFJFHSA-N	CC(=CCc1c(C)ccc([C@H]2COc3c(CC=C(C)C)c(cc(c3C2=O)O)O)c1O)C
NPC158733	DAXYUDFNWXHGBE-MFQWOJHHSA-N	n.a.	n.a.	5318653	384.2	-3.977	3.479	3.25	6.0	1.0	67.87	5.0	4.0	InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15-,19?,22?/m0/s1	DAXYUDFNWXHGBE-MFQWOJHHSA-N	CC[C@H]1CN2CCC3(c4ccccc4N=C3O)C2C[C@@H]1/C(=C/OC)/C(=O)OC
NPC158735	WPUIZWXOSDVQJU-MUJYYYPQSA-N	n.a.	n.a.	n.a.	271.16	-3.385	2.131	3.01	3.0	0.0	29.54	4.0	3.0	InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16-	WPUIZWXOSDVQJU-MUJYYYPQSA-N	C=C(c1ccccc1)C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C
NPC158737	Alpha-Methylcubebin	5-[[(2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole	CHEMBL520915	44575384	370.14	-5.517	3.327	4.226	6.0	0.0	55.38	5.0	5.0	InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21+/m0/s1	UUUXPUGZNDRYSV-GCKMJXCFSA-N	CO[C@@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
NPC158755	FXXHLWMDAHXVCT-WXHPONQSSA-N	n.a.	n.a.	n.a.	356.32	-4.145	4.061	5.028	2.0	0.0	6.48	1.0	5.0	InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h7,16-18,20-22H,6,8-15H2,1-5H3/t16-,17-,18+,20-,21-,22-,23+,24+/m1/s1	FXXHLWMDAHXVCT-WXHPONQSSA-N	C[C@@H]1[C@H]2CC[C@@H]3C4=CC[C@@H]5C[C@H](CC[C@]5(C)[C@@H]4CC[C@]23CN1C)N(C)C
NPC158756	Onopordopicrin	[(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate	CHEMBL522604	6440861	348.16	-2.891	1.244	0.414	6.0	2.0	93.06	5.0	2.0	InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15-,16+,17+/m0/s1	NOZAJYKZMCFNFG-DGKKXOEVSA-N	OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C\CC1)/C)OC(=O)C(=C)CO
NPC158761	Dodoviscin D	2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3,6-dimethoxychromen-4-one	CHEMBL2037150	57409965	500.2	-3.538	2.472	4.134	9.0	5.0	149.82	8.0	3.0	InChI=1S/C27H32O9/c1-13(2)7-8-14-9-16(10-15(21(14)30)11-19(29)27(3,4)33)24-26(35-6)23(32)20-18(36-24)12-17(28)25(34-5)22(20)31/h7,9-10,12,19,28-31,33H,8,11H2,1-6H3/t19-/m0/s1	RYRNVVMPKVKDKR-IBGZPJMESA-N	CC(=CCc1cc(cc(C[C@@H](C(C)(C)O)O)c1O)c1c(c(=O)c2c(cc(c(c2O)OC)O)o1)OC)C
NPC158772	HQCSSBYQDUJZEE-TYEUQHTQSA-N	n.a.	n.a.	10053384	554.24	-3.536	1.755	1.577	12.0	4.0	174.35	9.0	5.0	InChI=1S/C27H38O12/c1-26-9-14(13-6-8-35-12-13)38-23(32)18(26)15-10-27(2,22(37-15)24(33)34-3)17(26)5-4-7-36-25-21(31)20(30)19(29)16(11-28)39-25/h6,8,12,14-22,25,28-31H,4-5,7,9-11H2,1-3H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+,25+,26-,27+/m0/s1	HQCSSBYQDUJZEE-TYEUQHTQSA-N	C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]2[C@@H]2C[C@](C)([C@H]1CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](C(=O)OC)O2
NPC158778	(1R,2S,5S,7S,9R,10S,13R)-1,2-Dihydroxypimara-8(14),15-Diene-7-One	(3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one	CHEMBL463714	11645408	318.22	-4.142	3.086	3.078	3.0	2.0	57.53	1.0	3.0	InChI=1S/C20H30O3/c1-6-19(4)8-7-13-12(10-19)14(21)9-16-18(2,3)11-15(22)17(23)20(13,16)5/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16-,17-,19-,20+/m0/s1	ZVJVFQCJNCHKKA-KEPBYGSZSA-N	C=C[C@@]1(C)CC[C@H]2C(=C1)C(=O)C[C@H]1C(C)(C)C[C@@H]([C@@H]([C@]21C)O)O
NPC158784	Schweinfurthin E	(2S,3R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol	CHEMBL220472	16116472	494.27	-3.136	4.105	5.772	6.0	4.0	99.38	5.0	4.0	InChI=1S/C30H38O6/c1-17(2)7-10-21-22(31)12-19(13-23(21)32)9-8-18-11-20-15-26-29(3,4)28(34)24(33)16-30(26,5)36-27(20)25(14-18)35-6/h7-9,11-14,24,26,28,31-34H,10,15-16H2,1-6H3/b9-8+/t24-,26-,28-,30-/m1/s1	IYHZCJNEODJYKB-DMCZWXATSA-N	CC(=CCc1c(cc(/C=C/c2cc3C[C@@H]4C(C)(C)[C@@H]([C@@H](C[C@@]4(C)Oc3c(c2)OC)O)O)cc1O)O)C
NPC158792	OQQLWHSEFACXNN-IYKBFMEFSA-N	n.a.	n.a.	n.a.	234.09	-3.102	2.681	2.84	4.0	1.0	59.67	5.0	2.0	InChI=1S/C39H52O12/c1-37-13-10-24(18-23(37)6-7-27-26(37)11-14-38(2)25(12-15-39(27,38)46)22-17-32(42)48-19-22)50-36-35(45)34(44)33(43)30(51-36)20-49-31(41)9-5-21-4-8-28(40)29(16-21)47-3/h4-5,8-9,16-17,23-27,30,33-36,40,43-46H,6-7,10-15,18-20H2,1-3H3/t23-,24-,25+,26-,27+,30+,33+,34-,35+,36+,37-,38+,39-/m0/s1	OQQLWHSEFACXNN-IYKBFMEFSA-N	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)C1=CC(=O)OC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C=Cc2ccc(c(c2)OC)O)O1)O)O)O
NPC158812	UNXPYROOCYNIMG-BEBVGNHOSA-N	n.a.	n.a.	6326195	350.17	-3.824	2.026	2.946	6.0	0.0	78.9	4.0	3.0	InChI=1S/C30H36O8/c1-17-14-18-15-21(32-3)25(34-5)27(36-7)23(18)24-20(16-22(33-4)26(35-6)28(24)37-8)29(30(17,2)31)38-19-12-10-9-11-13-19/h9-13,15-17,29,31H,14H2,1-8H3/t17?,29-,30-/m1/s1	UNXPYROOCYNIMG-BEBVGNHOSA-N	CC1Cc2cc(c(c(c2-c2c(cc(c(c2OC)OC)OC)[C@H]([C@]1(C)O)Oc1ccccc1)OC)OC)OC
NPC158821	OWKFGCITOQSEDP-FQXXIRCGSA-N	n.a.	n.a.	10003020	434.14	-1.682	-0.839	-1.217	12.0	7.0	187.76	7.0	3.0	InChI=1S/C18H26O12/c1-26-10-4-8(2-3-9(10)20)29-16-14(23)13(22)12(21)11(30-16)5-27-17-15(24)18(25,6-19)7-28-17/h2-4,11-17,19-25H,5-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1	OWKFGCITOQSEDP-FQXXIRCGSA-N	COc1cc(ccc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O
NPC158823	BCTFDXRPOLFBDM-GSUQJNDGSA-N	n.a.	n.a.	52931453	900.51	-3.828	3.082	2.623	17.0	9.0	255.91	11.0	8.0	InChI=1S/C46H76O17/c1-7-26-29(63-46(6)15-10-21(2)20-56-46)17-28-25-9-8-23-16-24(11-13-44(23,4)27(25)12-14-45(26,28)5)58-43-40(62-41-37(54)35(52)32(49)22(3)57-41)39(34(51)31(19-48)60-43)61-42-38(55)36(53)33(50)30(18-47)59-42/h8,21-22,24-43,47-55H,7,9-20H2,1-6H3/t21-,22?,24+,25-,26+,27+,28+,29+,30?,31?,32+,33-,34-,35?,36+,37+,38?,39+,40?,41+,42+,43-,44+,45-,46+/m1/s1	BCTFDXRPOLFBDM-GSUQJNDGSA-N	CC[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O[C@H]1[C@H](C([C@H](C(C)O1)O)O)O)O[C@@]1(C)CC[C@@H](C)CO1
NPC158824	BMCRLPQAFRMIIT-YJZIZMJISA-N	n.a.	n.a.	n.a.	488.2	-4.052	1.019	2.435	9.0	2.0	135.8	1.0	6.0	InChI=1S/C26H32O9/c1-22(2)17-16(29)18(30)25(5)13(24(17,4)14(27)10-15(28)34-22)6-8-23(3)19(12-7-9-32-11-12)33-21(31)20-26(23,25)35-20/h7,9,11,13-14,17-20,27,30H,6,8,10H2,1-5H3/t13-,14+,17+,18+,19+,20+,23+,24-,25+,26+/m1/s1	BMCRLPQAFRMIIT-YJZIZMJISA-N	CC1(C)[C@@H]2C(=O)[C@@H]([C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5[C@@]34O5)[C@]2(C)[C@H](CC(=O)O1)O)O
NPC158835	AFMHRCRCZJKBKZ-LPYXLCIUSA-N	n.a.	n.a.	10939859	486.33	-4.391	3.885	4.132	5.0	3.0	94.83	2.0	5.0	InChI=1S/C30H46O5/c1-16(2)18-14-20(32)24-29(7)11-8-17-23(28(29,6)12-13-30(18,24)25(34)35)19(31)15-21-26(3,4)22(33)9-10-27(17,21)5/h8,16,18-21,23-24,31-32H,9-15H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,23-,24+,27+,28-,29+,30+/m0/s1	AFMHRCRCZJKBKZ-LPYXLCIUSA-N	CC(C)[C@@H]1C[C@H]([C@@H]2[C@@]3(C)CC=C4[C@@H]([C@H](C[C@H]5C(C)(C)C(=O)CC[C@]45C)O)[C@]3(C)CC[C@@]12C(=O)O)O
NPC158853	Maltol	3-hydroxy-2-methylpyran-4-one	CHEMBL31422	8369	126.03	-0.979	0.431	0.114	3.0	1.0	50.44	0.0	1.0	InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3	XPCTZQVDEJYUGT-UHFFFAOYSA-N	Cc1c(c(=O)cco1)O
NPC158857	JYVLIDXNZAXMDK-YFKPBYRVSA-N	n.a.	n.a.	2724896	88.09	-0.443	1.152	1.27	1.0	1.0	20.23	2.0	0.0	InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1	JYVLIDXNZAXMDK-YFKPBYRVSA-N	CCC[C@H](C)O
NPC158865	LOLOOEMMLLRJKC-ZSAUSMIDSA-N	n.a.	n.a.	10376937	238.19	-2.583	2.699	3.068	2.0	2.0	40.46	2.0	2.0	InChI=1S/C15H26O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h11-14,16-17H,1,4-9H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1	LOLOOEMMLLRJKC-ZSAUSMIDSA-N	C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)C[C@@H](C[C@@H]2CO)O
NPC158866	Anthopogochromene A	(2S)-2-[(E)-4,8-dimethyl-6-oxonon-3-enyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid	CHEMBL1171259	46872461	386.21	-3.79	3.489	5.212	5.0	2.0	83.83	8.0	2.0	InChI=1S/C23H30O5/c1-14(2)11-17(24)12-15(3)7-6-9-23(5)10-8-18-19(28-23)13-16(4)20(21(18)25)22(26)27/h7-8,10,13-14,25H,6,9,11-12H2,1-5H3,(H,26,27)/b15-7+/t23-/m0/s1	JWCJVZVWTGSSPQ-KETROQBRSA-N	CC(C)CC(=O)C/C(=C/CC[C@@]1(C)C=Cc2c(cc(C)c(c2O)C(=O)O)O1)/C
NPC158871	1Alpha-Hydroxy-9-Deoxycacalol	(5S,8S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-8-ol	CHEMBL400521	23627125	230.13	-4.109	3.504	4.124	2.0	1.0	33.37	0.0	3.0	InChI=1S/C15H18O2/c1-8-4-5-12(16)11-6-13-15(9(2)7-17-13)10(3)14(8)11/h6-8,12,16H,4-5H2,1-3H3/t8-,12-/m0/s1	ZRWPAGVTPFFNTL-UFBFGSQYSA-N	C[C@H]1CC[C@@H](c2cc3c(c(C)co3)c(C)c12)O
NPC158874	5,7,4'-Trihydroxy-3',5'-Bis(3-Methyl-2-Buten-1-Yl)-3-Methoxyflavone	5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one	CHEMBL2037155	70683923	436.19	-3.207	3.711	6.263	6.0	3.0	100.13	6.0	3.0	InChI=1S/C26H28O6/c1-14(2)6-8-16-10-18(11-17(23(16)29)9-7-15(3)4)25-26(31-5)24(30)22-20(28)12-19(27)13-21(22)32-25/h6-7,10-13,27-29H,8-9H2,1-5H3	OABSCYOEXNPPTI-UHFFFAOYSA-N	CC(=CCc1cc(cc(CC=C(C)C)c1O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC)C
NPC158876	HTZWVZNRDDOFEI-UHFFFAOYSA-N	n.a.	n.a.	13845	170.2	-6.231	4.901	6.365	0.0	0.0	0.0	8.0	0.0	InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3	HTZWVZNRDDOFEI-UHFFFAOYSA-N	CCCCCCCCC(C)CC
NPC158877	HYBKZIMAEUOFDE-FLIBITNWSA-N	n.a.	n.a.	91752777	190.1	-3.815	3.174	3.504	2.0	0.0	26.3	2.0	2.0	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3/b11-8-	HYBKZIMAEUOFDE-FLIBITNWSA-N	CCC/C=C\1/C2CC=CC=C2C(=O)O1
NPC158878	RIARKSMMKCXBML-SLMNGXHASA-N	n.a.	n.a.	n.a.	468.32	-4.958	3.369	4.224	4.0	2.0	66.76	1.0	6.0	InChI=1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20-,21-,22+,23-,25-,26-,27+,28-,29-,30-/m1/s1	RIARKSMMKCXBML-SLMNGXHASA-N	C[C@@]12CC3=C4C=C[C@@H]5[C@@]6(C)CC[C@@H]([C@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]3(C)[C@@H](C1)OC2=O)O
NPC15889	NGUGLLPTHUYIGI-CKRUZVNXSA-N	n.a.	n.a.	n.a.	248.14	-4.658	3.339	2.978	3.0	0.0	46.67	0.0	4.0	InChI=1S/C15H20O3/c1-7-5-6-8-15(18-8)12(17)10(16)9-11(13(9,2)3)14(7,15)4/h7-9,11H,5-6H2,1-4H3/t7-,8+,9-,11+,14-,15-/m1/s1	NGUGLLPTHUYIGI-CKRUZVNXSA-N	C[C@@H]1CC[C@H]2[C@]3(C(=O)C(=O)[C@@H]4[C@@H](C4(C)C)[C@@]13C)O2
NPC158908	LWYAMIUSVGPFKS-CGLYQLBNSA-N	n.a.	n.a.	169511	350.21	-3.357	2.432	2.964	5.0	1.0	64.99	0.0	4.0	InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1	LWYAMIUSVGPFKS-CGLYQLBNSA-N	COc1ccc(C[C@H]2COC(=O)[C@@]2(Cc2ccc(c(c2)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)cc1OC
NPC158916	DHUCMVAZNHOIPY-UHFFFAOYSA-N	n.a.	n.a.	5320349	314.19	-4.556	3.714	3.942	3.0	2.0	49.69	9.0	2.0	InChI=1S/C20H26O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,18,21-22H,5-6,9-11,13H2,1H3	DHUCMVAZNHOIPY-UHFFFAOYSA-N	COc1cc(CCC(CCCCc2ccccc2)O)ccc1O
NPC158924	YPSCFXUHUJPNHJ-BKTYXTENSA-N	n.a.	n.a.	11387806	596.47	-5.281	4.541	8.143	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31+,32+,33-,34-/m0/s1	YPSCFXUHUJPNHJ-BKTYXTENSA-N	CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](CCCCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O1)O)O)O
NPC158934	ZXAWXFOFNZHBCH-NSCUHMNNSA-N	n.a.	n.a.	n.a.	296.1	-4.121	2.964	3.916	4.0	2.0	62.83	4.0	3.0	InChI=1S/C18H16O4/c1-21-14-5-6-15(16(20)11-14)18-10-13-9-12(3-2-8-19)4-7-17(13)22-18/h2-7,9-11,19-20H,8H2,1H3/b3-2+	ZXAWXFOFNZHBCH-NSCUHMNNSA-N	COc1ccc(c(c1)O)c1cc2cc(/C=C/CO)ccc2o1
NPC158948	Pyrazine	pyrazine	CHEMBL15797	9261	80.04	0.848	-0.076	-0.061	2.0	0.0	25.78	0.0	1.0	InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H	KYQCOXFCLRTKLS-UHFFFAOYSA-N	n1ccncc1
NPC158949	6-Dehydrogingerdione	(1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one	CHEMBL555195	22321203	290.15	-3.265	2.725	2.912	4.0	1.0	63.6	9.0	1.0	InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7+,15-12-	FZWNRFAUDBWSKY-QNQPVOBRSA-N	CCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O
NPC158955	WYZMMUAUJZZQCB-SKSCYRIKSA-N	n.a.	n.a.	n.a.	304.13	-2.601	1.409	1.652	5.0	1.0	72.83	2.0	3.0	InChI=1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15+,16-,17+,18+,20+,21+/m1/s1	WYZMMUAUJZZQCB-SKSCYRIKSA-N	CC(C)([C@@H]1CC[C@]2(CO)[C@H](CC[C@@](C)([C@@H]2[C@@H]1O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O)O)O)O
NPC158956	ZYTMANIQRDEHIO-GUBZILKMSA-N	n.a.	n.a.	11126484	154.14	-2.135	3.159	2.924	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1	ZYTMANIQRDEHIO-GUBZILKMSA-N	C=C(C)[C@@H]1CC[C@H](C)C[C@@H]1O
NPC158961	PYKGGRDIMOOZKF-PKCZXNRQSA-N	n.a.	n.a.	n.a.	430.38	-5.635	6.033	7.111	2.0	2.0	40.46	6.0	4.0	InChI=1S/C29H50O2/c1-7-20(27(3,4)31)9-8-19(2)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,5)26(23)15-17-29(24,25)6/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,28+,29-/m1/s1	PYKGGRDIMOOZKF-PKCZXNRQSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)(C)O
NPC158963	Berkeleyacetal B	n.a.	CHEMBL252921	24179626	486.19	-4.717	1.692	2.317	9.0	0.0	117.73	2.0	6.0	InChI=1S/C26H30O9/c1-12-18(28)26(21(30)31-6)17-19(33-12)34-20(29)23(17,4)10-15-24(26,5)8-7-13-14(25(15)11-32-25)9-16(27)35-22(13,2)3/h7,9,12,15,17,19H,8,10-11H2,1-6H3/t12-,15+,17+,19+,23+,24-,25-,26-/m0/s1	XZKVBCSVEVIEBX-YJCISAIBSA-N	C[C@H]1C(=O)[C@@]2([C@@H]3[C@H](O1)OC(=O)[C@]3(C)C[C@@H]1[C@]2(C)CC=C2C(=CC(=O)OC2(C)C)[C@]21CO2)C(=O)OC
NPC158974	PVEZVTZCATVLHD-AAZOEINOSA-N	n.a.	n.a.	n.a.	816.49	-2.981	2.234	1.654	15.0	11.0	259.45	12.0	7.0	InChI=1S/C42H72O15/c1-20(7-8-27(37(2,3)53)57-36-33(52)31(50)29(48)24(17-44)56-36)21-9-11-40(6)34-22(45)15-25-38(4,19-54-35-32(51)30(49)28(47)23(16-43)55-35)26(46)10-12-41(25)18-42(34,41)14-13-39(21,40)5/h20-36,43-53H,7-19H2,1-6H3/t20-,21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35-,36+,38-,39-,40+,41-,42+/m1/s1	PVEZVTZCATVLHD-AAZOEINOSA-N	C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@H]4[C@@](C)(CO[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O)O
NPC15898	SGYGAUUUPXBOSA-MAADWBOLSA-N	n.a.	n.a.	n.a.	693.41	-3.468	2.036	3.612	12.0	6.0	186.45	8.0	7.0	InChI=1S/C37H59NO11/c1-8-19(4)30(41)47-25-12-13-32(5)23-14-22(39)28-35(32,49-37(23,25)46)15-21-20-17-38-16-18(3)10-11-24(38)34(7,44)26(20)27(40)29(36(21,28)45)48-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24+,25-,26+,27+,28-,29-,32-,33-,34+,35+,36-,37-/m0/s1	SGYGAUUUPXBOSA-MAADWBOLSA-N	CC[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@H]([C@H]4[C@@]2(C[C@H]2[C@@H]5CN6C[C@@H](C)CC[C@@H]6[C@](C)([C@H]5[C@H]([C@@H]([C@@]42O)OC(=O)[C@](C)(CC)O)O)O)O[C@]13O)O
NPC158985	IUZCDJYHMMWBBE-SECBINFHSA-N	n.a.	n.a.	28125532	224.15	-2.0	2.494	2.116	4.0	1.0	55.12	4.0	1.0	InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3/t9-/m1/s1	IUZCDJYHMMWBBE-SECBINFHSA-N	CC[C@@H](C)c1cnc(CC(C)C)c(=O)n1O
NPC158993	VSLJPTWFNWRVBG-HYXAFXHYSA-N	n.a.	n.a.	5367386	122.11	-3.465	3.081	3.56	0.0	0.0	0.0	2.0	0.0	InChI=1S/C9H14/c1-3-5-7-9-8-6-4-2/h3,5H,4,6,8H2,1-2H3/b5-3-	VSLJPTWFNWRVBG-HYXAFXHYSA-N	C/C=C\C#CCCCC
NPC158994	Chloroacetic Acid	2-chloroacetic acid	CHEMBL14090	300	93.98	0.599	0.959	0.221	2.0	1.0	37.3	1.0	0.0	InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)	FOCAUTSVDIKZOP-UHFFFAOYSA-N	C(C(=O)O)Cl
NPC158997	ATSKDYKYMQVTGH-FIQIUYQZSA-L	n.a.	n.a.	n.a.	726.18	0.074	-1.547	-2.994	21.0	10.0	345.93	10.0	5.0	InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p-2/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29?,30?/m0/s1	ATSKDYKYMQVTGH-FIQIUYQZSA-L	C(=C1C=C(C(=O)[O-])N[C@@H](C1)C(=O)[O-])C=[N+]1c2cc(c(cc2C[C@H]1C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[O-]
NPC158998	ZHMNKOPAHVBXQW-HCXPVWKYSA-N	n.a.	n.a.	5462444	323.21	-2.179	1.078	1.395	5.0	2.0	70.0	2.0	4.0	InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16+,17-,18-/m0/s1	ZHMNKOPAHVBXQW-HCXPVWKYSA-N	C[C@H]1C[C@]23[C@@H]4CCCN3CCC[C@@]2([C@H](C[C@H]4OC(=O)C)[C@@H]1O)O
NPC159	AXYFUUAVMRWJKT-FIXISWKDSA-N	n.a.	n.a.	15699267	248.14	-2.207	0.777	1.737	3.0	1.0	54.37	2.0	2.0	InChI=1S/C15H20O3/c1-9(14(17)18)11-4-5-12-6-7-13(16)10(2)15(12,3)8-11/h5,10-11H,1,4,6-8H2,2-3H3,(H,17,18)/t10-,11+,15+/m0/s1	AXYFUUAVMRWJKT-FIXISWKDSA-N	C=C([C@@H]1CC=C2CCC(=O)[C@H](C)[C@@]2(C)C1)C(=O)O
NPC159003	QBDNAUYUWVKDHB-HNMQKENPSA-N	n.a.	n.a.	101673970	566.18	-0.897	-0.56	-1.006	16.0	8.0	251.36	9.0	4.0	InChI=1S/C23H34O16/c1-34-19(32)8-3-2-7-9(20(33)38-22-17(30)15(28)13(26)10(4-24)36-22)6-35-21(12(7)8)39-23-18(31)16(29)14(27)11(5-25)37-23/h6-8,10-18,21-31H,2-5H2,1H3/t7-,8+,10-,11-,12+,13-,14-,15+,16+,17-,18-,21+,22+,23+/m1/s1	QBDNAUYUWVKDHB-HNMQKENPSA-N	COC(=O)[C@H]1CC[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC159005	Notoginsenoside Fa	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL447915	44592853	1240.65	-2.46	1.769	1.387	27.0	17.0	436.21	18.0	9.0	InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21-62)81-54)84-51-45(74)36(65)27(64)22-77-51/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,56-,57+,58+,59-/m0/s1	HERICYNRBVMDFO-WVYXDZFESA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C
NPC159009	MHXMEJIEIHJTGN-WINUZCLVSA-N	n.a.	n.a.	6324907	569.23	-3.602	2.096	3.261	11.0	0.0	140.46	10.0	5.0	InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24?,25-,29-,30+/m0/s1	MHXMEJIEIHJTGN-WINUZCLVSA-N	CC1CC[C@@H]([C@@]2(C)[C@H]([C@@H]([C@@H]3C([C@]12OC3(C)C)OC(=O)c1ccoc1)OC(=O)C)OC(=O)c1cccnc1)OC(=O)C
NPC15901	OAVBVTWZPVHNDR-YCOXYIHQSA-N	n.a.	n.a.	n.a.	1092.61	-3.718	2.402	2.42	22.0	14.0	357.06	15.0	8.0	InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)36(60)28(21-56)72-48)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(75-47-43(67)39(63)35(59)27(20-55)71-47)41(65)37(61)29(73-49)22-69-46-42(66)38(62)34(58)24(3)70-46/h11,24-49,55-68H,10,12-22H2,1-9H3/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,51-,52-,53+,54-/m0/s1	OAVBVTWZPVHNDR-YCOXYIHQSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@]2(C)[C@H]1[C@H](C[C@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@]21C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C
NPC159010	MNVVQRHSKMPYJZ-UHFFFAOYSA-N	n.a.	n.a.	6325371	362.25	-4.435	4.043	6.634	4.0	3.0	69.92	13.0	1.0	InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3-4,17,24H,5-16H2,1-2H3	MNVVQRHSKMPYJZ-UHFFFAOYSA-N	CC=CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
NPC159015	NVIVIXPXAPLUEY-WWXCIKSISA-N	n.a.	n.a.	n.a.	362.17	-2.95	1.424	1.61	6.0	1.0	89.9	5.0	3.0	InChI=1S/C20H26O6/c1-10-5-6-14-12(3)9-20(24,26-18(22)11(2)7-8-21)16-13(4)19(23)25-17(16)15(10)14/h5,7,13-17,21,24H,3,6,8-9H2,1-2,4H3/b11-7+/t13-,14-,15-,16-,17+,20+/m0/s1	NVIVIXPXAPLUEY-WWXCIKSISA-N	CC1=CC[C@H]2C(=C)C[C@@]([C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12)(O)OC(=O)/C(=C/CO)/C
NPC159020	UZQWHZRLSLEWHW-LBPRGKRZSA-N	n.a.	n.a.	90477819	448.1	-4.264	0.788	1.165	11.0	7.0	190.28	3.0	4.0	InChI=1S/C16H14O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-4,6,12,17-18,20-21H,5H2,1H3/t12-/m0/s1	UZQWHZRLSLEWHW-LBPRGKRZSA-N	COc1c(cc2c(C(=O)C[C@@H](c3ccc(c(c3)O)O)O2)c1O)O
NPC159025	DDLGTXKGHBSIRU-GBESFXJTSA-N	n.a.	n.a.	11100309	354.15	-3.303	3.797	3.893	5.0	2.0	68.15	2.0	4.0	InChI=1S/C21H22O5/c1-21(2)10-9-13-14(26-21)11-15-16(20(13)24-3)17(22)18(23)19(25-15)12-7-5-4-6-8-12/h4-11,17-19,22-23H,1-3H3/t17-,18-,19+/m0/s1	DDLGTXKGHBSIRU-GBESFXJTSA-N	CC1(C)C=Cc2c(cc3c([C@@H]([C@@H]([C@@H](c4ccccc4)O3)O)O)c2OC)O1
NPC15903	FCVHQYZUEPQNJU-ZTLBQWMASA-N	n.a.	n.a.	n.a.	486.33	-4.131	3.493	4.378	5.0	3.0	94.83	1.0	5.0	InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21+,22-,25+,26-,27+,28-,29-,30+/m1/s1	FCVHQYZUEPQNJU-ZTLBQWMASA-N	CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@@]3(C)CC[C@@](C)(C[C@]43O)C(=O)[O-])[C@@]2(C)CC[C@@H]1O
NPC159034	AAOWDCXVOOKARC-BYUBTRPSSA-N	n.a.	n.a.	10793199	572.15	-4.652	2.032	2.244	13.0	2.0	177.26	11.0	4.0	InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3/t23-,25+,26-,27-,28-/m1/s1	AAOWDCXVOOKARC-BYUBTRPSSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc3c(cc2OC)c(=O)c(co3)c2ccc(cc2)O)O1)OC(=O)C)O)OC(=O)C
NPC159036	Ginsenoside Rg5	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL400244	11550001	766.49	-3.761	4.193	3.822	12.0	8.0	198.76	9.0	6.0	InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1	NJUXRKMKOFXMRX-RNCAKNGISA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC159046	3-Beta-Hydroxy-8,24-Diene-Tirucallic Acid	(2S)-2-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid	CHEMBL3289098	90644334	456.36	-3.834	4.732	6.97	3.0	2.0	57.53	5.0	4.0	InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25-,28+,29-,30+/m0/s1	NBSBUIQBEPROBM-VGYIVZNUSA-N	CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C
NPC159051	CRWQDRUCLPDWEK-CQSZACIVSA-N	n.a.	n.a.	68811894	240.08	-3.919	2.974	3.328	3.0	1.0	46.53	1.0	3.0	InChI=1S/C15H12O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-8,14,16H,9H2/t14-/m1/s1	CRWQDRUCLPDWEK-CQSZACIVSA-N	c1ccc(cc1)[C@H]1CC(=O)c2c(cccc2O1)O
NPC159060	SHKMVIVFLHPOSB-TVRWTGHXSA-N	n.a.	n.a.	442115	492.25	-5.697	3.926	5.463	6.0	2.0	64.36	2.0	8.0	InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1	SHKMVIVFLHPOSB-TVRWTGHXSA-N	C[C@@]12[C@@H]3CN4CCc5c6ccccc6[nH]c5[C@H]4C[C@@H]3C(=CN2CCc2c3ccccc3[nH]c12)C(=O)OC
NPC15908	PHDZNMWTZQPAEW-SIWQESNRSA-N	n.a.	n.a.	20573	629.32	-3.819	1.83	1.644	11.0	2.0	133.22	11.0	7.0	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21?,22?,23?,24-,25?,26?,27-,28-,29?,31?,32+,33-,34?/m1/s1	PHDZNMWTZQPAEW-SIWQESNRSA-N	CCN1CC2(COC)C(CC(C34[C@@H]5C[C@@]6(C(C[C@@]([C@H]5C6OC(=O)c5ccccc5)(C(C([C@H]23)OC)[C@@H]14)OC(=O)C)OC)O)OC)O
NPC159082	VUKPRDVYZZFSQO-MGPUTAFESA-N	n.a.	n.a.	10948236	355.14	-5.017	2.985	2.51	6.0	1.0	60.39	2.0	5.0	InChI=1S/C20H21NO5/c1-21-15-4-11-5-18-19(26-10-25-18)8-14(11)20(21,22)9-12-6-16(23-2)17(24-3)7-13(12)15/h5-8,15,22H,4,9-10H2,1-3H3/t15-,20+/m0/s1	VUKPRDVYZZFSQO-MGPUTAFESA-N	CN1[C@H]2Cc3cc4c(cc3[C@@]1(Cc1cc(c(cc21)OC)OC)O)OCO4
NPC159087	OZVBXGBZPZBKJO-UHFFFAOYSA-N	n.a.	n.a.	5320181	316.06	-3.609	1.701	2.711	7.0	4.0	120.36	2.0	3.0	InChI=1S/C16H12O7/c1-22-12-4-7(2-3-8(12)17)11-5-9(18)14-13(23-11)6-10(19)15(20)16(14)21/h2-6,17,19-21H,1H3	OZVBXGBZPZBKJO-UHFFFAOYSA-N	COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2O)O)O)o1
NPC159089	2-Hydroxymalonate	2-hydroxypropanedioic acid	CHEMBL1794676	45	120.01	-0.257	-1.061	-1.68	5.0	3.0	94.83	2.0	0.0	InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)	ROBFUDYVXSDBQM-UHFFFAOYSA-N	OC(C(=O)O)C(=O)O
NPC159095	ZJIBDVBTKQSZQZ-PYHGYAPTSA-N	n.a.	n.a.	n.a.	616.19	-4.316	2.721	2.699	11.0	8.0	189.53	7.0	6.0	InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29-,30+,31-,32-,33+,34+/m0/s1	ZJIBDVBTKQSZQZ-PYHGYAPTSA-N	C(=C\c1cc(cc(c1)O)O)/c1ccc2c(c1)[C@H](c1cc(cc(c1)O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)O)O)[C@@H](c1ccc(cc1)O)O2
NPC159096	NZANVYUIDHOMEY-BKGPBQDESA-N	n.a.	n.a.	n.a.	368.16	-4.814	2.952	3.214	5.0	1.0	72.83	1.0	6.0	InChI=1S/C22H24O5/c1-19(2)15-11-26-21(4)18(24)20(19,3)17-16(22(15,21)25)13(23)10-14(27-17)12-8-6-5-7-9-12/h5-9,14-15,25H,10-11H2,1-4H3/t14-,15+,20-,21-,22-/m1/s1	NZANVYUIDHOMEY-BKGPBQDESA-N	CC1(C)[C@@H]2CO[C@]3(C)C(=O)[C@@]1(C)C1=C(C(=O)C[C@H](c4ccccc4)O1)[C@]23O
NPC159097	SKDWMQKCQZLAJV-XPBCPRNJSA-N	n.a.	n.a.	101006166	884.37	-2.967	0.647	0.444	20.0	10.0	310.28	17.0	6.0	InChI=1S/C42H60O20/c1-18(9-11-55-36(52)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40)6-5-7-19(2)15-56-37(53)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41/h7,9,16-17,21-22,25-35,38-41,43-51,54H,3,5-6,8,10-15H2,1-2,4H3/b18-9+,19-7+/t21-,22-,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,38+,39+,40+,41+,42+/m1/s1	SKDWMQKCQZLAJV-XPBCPRNJSA-N	C/C(=C\COC(=O)C1=CO[C@H]([C@@H]2C(=C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/CC/C=C(\C)/COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@]2(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC1591	Acetylcholine	2-acetyloxyethyl(trimethyl)azanium	CHEMBL667	187	146.12	0.135	-1.283	-2.211	3.0	0.0	26.3	4.0	0.0	InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1	OIPILFWXSMYKGL-UHFFFAOYSA-N	CC(=O)OCC[N+](C)(C)C
NPC159101	BMZVZDXTSLWMHR-MAEOEUOPSA-N	n.a.	CHEMBL601640	46232738	441.11	-6.049	1.641	1.666	10.0	5.0	146.94	3.0	6.0	InChI=1S/C22H19NO9/c24-6-14-17(25)18(26)19(27)22(32-14)31-12-3-1-2-8-9(12)4-11-15-10(21(28)23-11)5-13-20(16(8)15)30-7-29-13/h1-5,14,17-19,22,24-27H,6-7H2,(H,23,28)/t14-,17-,18+,19-,22-/m1/s1	BMZVZDXTSLWMHR-MAEOEUOPSA-N	OC[C@H]1O[C@@H](Oc2cccc3c2cc2N=C(c4c2c3c2OCOc2c4)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC159103	Quercetin-3',4'-Di-O-Methyl Ether	2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one	CHEMBL2043330	5487855	330.07	-3.667	2.487	2.858	7.0	3.0	109.36	3.0	3.0	InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3	MHALJYZRPGYQSI-UHFFFAOYSA-N	COc1ccc(cc1OC)c1c(c(=O)c2c(cc(cc2o1)O)O)O
NPC159106	MANZFHVJGHCTOA-MYOZJNGHSA-N	n.a.	n.a.	n.a.	484.09	-1.886	0.176	0.341	14.0	9.0	243.9	7.0	3.0	InChI=1S/C20H20O14/c21-8-2-1-7(18(29)30)17(13(8)25)34-20-16(28)15(27)14(26)11(33-20)5-32-19(31)6-3-9(22)12(24)10(23)4-6/h1-4,11,14-16,20-28H,5H2,(H,29,30)/p-1/t11-,14-,15+,16-,20+/m1/s1	MANZFHVJGHCTOA-MYOZJNGHSA-N	c1cc(c(c(c1C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O)O)[O-]
NPC159115	QYBYAPRLUIGWLI-DSRCVFDASA-N	n.a.	n.a.	n.a.	264.17	-4.015	3.859	3.793	3.0	0.0	35.53	1.0	3.0	InChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13+,14+,16+/m1/s1	QYBYAPRLUIGWLI-DSRCVFDASA-N	CC(C)[C@@]12CC[C@@H](C)[C@@H]3CCC(=C[C@H]13)COC(=O)O2
NPC15912	Linalyl Acetate	3,7-dimethylocta-1,6-dien-3-yl acetate	CHEMBL502773	8294	196.15	-2.927	2.792	3.295	2.0	0.0	26.3	6.0	0.0	InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3	UWKAYLJWKGQEPM-UHFFFAOYSA-N	C=CC(C)(CCC=C(C)C)OC(=O)C
NPC159123	SSKCHMMXHKDIIN-UKKYYBBRSA-N	n.a.	n.a.	24861913	594.38	-4.135	3.475	3.075	9.0	6.0	156.91	8.0	5.0	InChI=1S/C33H54O9/c1-16(2)6-9-23(36)17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25-,27+,28-,29+,30-,31-,32+,33-/m1/s1	SSKCHMMXHKDIIN-UKKYYBBRSA-N	CC(C)CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC(=O)[C@]12C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC159125	Rhazinal	n.a.	CHEMBL66489	12041235	322.17	-5.132	2.7	3.352	4.0	1.0	51.1	2.0	4.0	InChI=1S/C20H22N2O2/c1-2-20-9-5-11-22-14(13-23)12-16(19(20)22)15-6-3-4-7-17(15)21-18(24)8-10-20/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,21,24)/t20-/m1/s1	SPTWAVJFKXKKPY-HXUWFJFHSA-N	CC[C@@]12CCCn3c(cc(-c4ccccc4N=C(CC1)O)c23)C=O
NPC159150	Sarmentosine	(2E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,6-dien-1-one	CHEMBL2205105	10935441	299.15	-3.657	2.985	3.009	4.0	0.0	38.77	6.0	3.0	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2/b7-3+,8-4+	RUXALYXWBMBHLF-FCXRPNKRSA-N	O=C(N1CCCC1)/C=C/CC/C=C/c1ccc2c(c1)OCO2
NPC159159	MQYYTNPXQXSQGM-CAOOACKPSA-N	n.a.	n.a.	5281332	376.22	-3.569	2.57	2.669	5.0	2.0	83.83	2.0	3.0	InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+	MQYYTNPXQXSQGM-CAOOACKPSA-N	CC(=CCC/C(=C/Cc1c(cc(cc1OC)O)c1cc2ccc(cc2o1)O)/C)C
NPC159168	Barringtogenol C	(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol	CHEMBL487606	185465	490.37	-4.039	3.928	4.104	5.0	5.0	101.15	1.0	5.0	InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1	AYDKOFQQBHRXEW-AAUPIIFFSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]2(CO)[C@H]([C@@H]1O)O)O)O
NPC15917	KQYKGHUFWNNIAY-FRZINCLTSA-N	n.a.	n.a.	11802781	692.28	-4.389	2.758	4.459	12.0	3.0	182.96	11.0	5.0	InChI=1S/C38H44O12/c1-8-24-27(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)28(47-20(2)39)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37-,38-/m0/s1	KQYKGHUFWNNIAY-FRZINCLTSA-N	C=C[C@H]1[C@H]([C@@H]2[C@]3(C)[C@@H](C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)O)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1
NPC159177	JGMYDQCXGIMHLL-WAYWQWQTSA-N	n.a.	n.a.	5312414	254.22	-3.39	3.17	5.182	2.0	1.0	37.3	13.0	0.0	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/p-1/b6-5-	JGMYDQCXGIMHLL-WAYWQWQTSA-N	CCCC/C=C\CCCCCCCCCC(=O)[O-]
NPC159179	FAADYXQMAXDLSQ-RWRJGHIISA-N	n.a.	n.a.	n.a.	308.16	-3.178	1.854	2.743	5.0	0.0	65.13	2.0	3.0	InChI=1S/C17H24O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,10,12-15H,5,7-8H2,1-4H3/t10-,12-,13+,14-,15-,17+/m0/s1	FAADYXQMAXDLSQ-RWRJGHIISA-N	CC1=CCC[C@]2(C)[C@H]([C@@H]3[C@H]([C@H](C)C(=O)O3)[C@H](C1)OC(=O)C)O2
NPC15918	CNMYNNHCJIXXHG-GKTFVHBMSA-N	n.a.	CHEMBL455239	10011560	1178.54	-2.48	0.073	-0.146	27.0	14.0	411.05	13.0	11.0	InChI=1S/C55H86O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h5,20-21,23-32,34-52,56-60,62-70H,6-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27+,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-/m1/s1	CNMYNNHCJIXXHG-GKTFVHBMSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O)O2)OC1
NPC159181	ZZSOKNNVDKKSDE-FASAQXTFSA-N	n.a.	n.a.	n.a.	374.14	-3.041	1.933	1.895	7.0	3.0	105.45	6.0	3.0	InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18-19,21-23H,7,10H2,1-2H3/t13-,18-,19+/m0/s1	ZZSOKNNVDKKSDE-FASAQXTFSA-N	COc1cc(ccc1O)C[C@H]1COC(=O)[C@@H]1[C@@H](c1ccc(c(c1)OC)O)O
NPC159188	YZNCRQUUJRSIQX-GFOHFYMKSA-N	n.a.	n.a.	10685375	296.2	-2.378	2.427	2.011	4.0	2.0	66.76	4.0	1.0	InChI=1S/C17H28O4/c1-11(2)15-9-8-14(10-21-13(4)18)7-5-6-12(3)16(19)17(15)20/h7,11,15-17,19-20H,3,5-6,8-10H2,1-2,4H3/b14-7-/t15-,16+,17+/m0/s1	YZNCRQUUJRSIQX-GFOHFYMKSA-N	CC(C)[C@@H]1CC/C(=C/CCC(=C)[C@H]([C@@H]1O)O)/COC(=O)C
NPC15919	WWSZBGJLESQTHB-DMHMKPBJSA-N	n.a.	CHEMBL1997786	398936	287.12	-3.98	0.93	1.183	5.0	1.0	54.46	0.0	6.0	InChI=1S/C16H17NO4/c18-10-5-13-16(15-14(10)21-15)1-2-17(13)6-8-3-11-12(4-9(8)16)20-7-19-11/h3-4,10,13-15,18H,1-2,5-7H2/t10-,13-,14+,15+,16+/m1/s1	WWSZBGJLESQTHB-DMHMKPBJSA-N	O[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)cc2c(c1)OCO2
NPC159191	UUMQFSDKOLOWTH-AZUAARDMSA-N	n.a.	n.a.	n.a.	298.19	-5.263	4.201	5.136	2.0	1.0	37.3	1.0	3.0	InChI=1S/C20H26O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h6,8-10,12,18,21H,7,11H2,1-5H3/t18-,20+/m0/s1	UUMQFSDKOLOWTH-AZUAARDMSA-N	CC(C)c1cc2c(cc1O)[C@@]1(C)C=CCC(C)(C)[C@@H]1CC2=O
NPC159195	NUOHHDAPZZRIHO-JYUUXGOASA-N	n.a.	n.a.	5316527	784.22	-3.632	1.076	2.126	18.0	9.0	284.73	12.0	6.0	InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3/t31?,32-/m0/s1	NUOHHDAPZZRIHO-JYUUXGOASA-N	CN1CCc2c(cc3c(c2OC)OCO3)C1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2cc(c(c(c2CCN1C)OC)OC)OC
NPC159197	IKFKEJSONUWRCD-QOTKLJOVSA-N	n.a.	n.a.	n.a.	590.29	-3.576	4.434	7.241	8.0	1.0	108.36	7.0	7.0	InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-/t22-,23-,25-,30+,34-,35-/m0/s1	IKFKEJSONUWRCD-QOTKLJOVSA-N	CCO[C@@H]1[C@@H]2C[C@H]3C(C)(C)O[C@@](C/C=C(/C)\C=O)(C2=O)[C@]23[C@H]1C(=O)c1c(c3C=CC(C)(C)Oc3c(CC=C(C)C)c1O2)O
NPC15920	LBHGUSIUQVPOKJ-OWYPFLQCSA-N	n.a.	n.a.	21606279	1068.32	-4.212	3.26	7.129	17.0	13.0	299.91	9.0	13.0	InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-18-30(17-35(68)19-38)48-50-40(21-37(70)23-43(50)77-60(48)28-5-13-33(66)14-6-28)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-36(69)22-41(49)71)52-54-44(24-42(72)53(51)56(54)55)78-61(52)29-7-15-34(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2/t45-,46+,47+,48+,51+,52+,55-,57-,58+,59-,60-,61-,62-/m1/s1	LBHGUSIUQVPOKJ-OWYPFLQCSA-N	c1cc(ccc1[C@H]1c2c(cc(cc2O)O)[C@H]2c3c(cc(c4[C@@H](c5cc(cc6c5[C@H](c5cc(cc(c5)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O)[C@@H](c5ccc(cc5)O)O6)O)[C@H](c5ccc(cc5)O)[C@@H]1c34)O)O[C@@H]2c1ccc(cc1)O)O
NPC159200	BANPEMKDTXIFRE-ZFYGYWFXSA-N	n.a.	n.a.	51136471	318.11	-3.379	1.059	1.548	6.0	1.0	82.06	4.0	4.0	InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11?,12-,15?,16-,17+/m0/s1	BANPEMKDTXIFRE-ZFYGYWFXSA-N	C[C@]12CC(=O)C3C[C@@]1(O)OC([C@H]3COC(=O)c1ccccc1)O2
NPC159201	NEMWYOKGHGSVSC-DZYYLIMLSA-N	n.a.	n.a.	5316983	415.35	-4.937	5.213	5.679	3.0	2.0	43.7	0.0	6.0	InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1	NEMWYOKGHGSVSC-DZYYLIMLSA-N	C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H]([C@H]4C[C@H](CC[C@]54C)O)O)[C@@H]3CN2C1
NPC159203	JBZZFCHHSXCXTI-LJMKRWTLSA-N	n.a.	n.a.	102600401	1146.55	-2.715	0.941	1.037	25.0	13.0	397.27	14.0	9.0	InChI=1S/C55H86O25/c1-22-40(77-44-36(65)32(61)28(60)20-72-44)35(64)38(67)45(73-22)78-42-39(68)41(75-24(3)58)23(2)74-47(42)80-49(71)54-14-13-50(4,5)17-26(54)25-9-10-30-51(6)18-27(59)43(79-46-37(66)34(63)33(62)29(19-56)76-46)53(8,48(69)70)31(51)11-12-52(30,7)55(25,21-57)16-15-54/h9,22-23,26-47,56-57,59-68H,10-21H2,1-8H3,(H,69,70)/t22-,23+,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,51+,52+,53-,54-,55-/m0/s1	JBZZFCHHSXCXTI-LJMKRWTLSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](C)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC159226	QOPUSVUZHPIYER-GERHYJQASA-N	n.a.	n.a.	21636083	556.14	-5.806	3.109	4.14	10.0	5.0	162.98	4.0	6.0	InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1	QOPUSVUZHPIYER-GERHYJQASA-N	COc1ccc(cc1)[C@@H]1[C@H]([C@@H]2C(=O)c3c(cc(cc3O[C@@H]2c2ccc(cc2)O)O)O)C(=O)c2c(cc(cc2O1)O)O
NPC159232	Harrisonin	n.a.	CHEMBL2398516	5281308	516.2	-4.685	2.217	2.901	10.0	2.0	145.03	4.0	6.0	InChI=1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1	DYNIRWNERRSOEV-HPGFDZHLSA-N	CC1(C)C(=O)[C@@]2([C@](C)(/C=C\C(=O)OC)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@@]4([C@]3(C)[C@]2(O)O1)O5)O
NPC15924	HEYZWPRKKUGDCR-MQADLURCSA-N	n.a.	n.a.	114700	442.38	-5.654	4.863	6.277	2.0	2.0	40.46	1.0	5.0	InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16?/m0/s1	HEYZWPRKKUGDCR-MQADLURCSA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCCC12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC159242	OPQUPAIXWBVUBV-SXLDJNFLSA-N	n.a.	n.a.	n.a.	1222.6	-2.953	0.89	-0.128	27.0	15.0	422.05	14.0	11.0	InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-61)13-14-57(31,23-78-58)32(63)16-56(55,58)6)54(29,4)10-9-33(52)83-50-45(85-49-44(74)40(70)36(66)26(18-60)80-49)38(68)28(21-77-50)82-51-46(84-48-42(72)34(64)24(62)19-75-48)41(71)37(67)27(81-51)20-76-47-43(73)39(69)35(65)25(17-59)79-47/h22,24-51,59-60,62-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,53+,54+,55-,56+,57-,58+/m1/s1	OPQUPAIXWBVUBV-SXLDJNFLSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]45[C@@H]6C[C@](C)(CC[C@]6(CO5)[C@@H](C[C@@]34C)O)C=O)[C@@]2(C)CC[C@@H]1O[C@@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC159245	YPPQLGPCXICENU-NAPRVIBBSA-N	n.a.	n.a.	n.a.	388.19	-3.099	1.861	3.074	6.0	0.0	71.06	6.0	2.0	InChI=1S/C22H28O6/c1-9-15(25-7)18(23)20-13(5)11(3)17-12(4)14(6)21(28-22(17)27-20)19(24)16(10-2)26-8/h9-10,20-21H,1-8H3/b15-9-,16-10-/t20-,21+	YPPQLGPCXICENU-NAPRVIBBSA-N	C/C=C(/C(=O)[C@@H]1C(=C(C)C2=C(O1)O[C@H](C(=C2C)C)C(=O)/C(=C/C)/OC)C)\OC
NPC159247	DUJBHGCIWKVNSS-LNENJAERSA-N	n.a.	n.a.	n.a.	324.14	-3.468	3.349	3.9	4.0	2.0	66.76	3.0	3.0	InChI=1S/C20H20O4/c1-20(2)18(23)12-15-17(22)11-9-14(19(15)24-20)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+/t18-/m0/s1	DUJBHGCIWKVNSS-LNENJAERSA-N	CC1(C)[C@H](Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O1)O)O
NPC15925	NBVYFPSAUFQMAK-HNNGZUARSA-N	n.a.	n.a.	11218563	234.16	-3.391	2.806	3.114	2.0	0.0	34.14	0.0	1.0	InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+	NBVYFPSAUFQMAK-HNNGZUARSA-N	C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/C(C1)O)/C
NPC159259	VJOBFJFQZHOJSZ-XMMPIXPASA-N	n.a.	n.a.	n.a.	456.36	-7.487	5.29	9.244	3.0	0.0	43.37	18.0	2.0	InChI=1S/C30H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)33-20-19-27-23(2)21-26-22-24(3)30(32)29(26)25(27)4/h21,24H,5-20,22H2,1-4H3/t24-/m1/s1	VJOBFJFQZHOJSZ-XMMPIXPASA-N	CCCCCCCCCCCCCCCC(=O)OCCc1c(C)cc2C[C@@H](C)C(=O)c2c1C
NPC159269	TZQMRHIZWDWDLP-BLGOTVAGSA-N	n.a.	n.a.	n.a.	724.35	-5.081	3.35	3.881	12.0	4.0	178.28	0.0	11.0	InChI=1S/C40H52O12/c1-34(2)8-6-22-38(15-48-29(43)26(34)38)24-20(41)11-17-13-36(24,32(46)50-22)28-19(17)5-10-40(52-28)18-12-21(42)25-37(14-18,31(40)45)33(47)51-23-7-9-35(3,4)27-30(44)49-16-39(23,25)27/h17-18,20-27,29-30,41-44H,5-16H2,1-4H3/t17-,18-,20+,21+,22+,23-,24-,25-,26-,27-,29-,30-,36+,37+,38+,39+,40+/m1/s1	TZQMRHIZWDWDLP-BLGOTVAGSA-N	CC1(C)CC[C@H]2[C@@]3(CO[C@H]([C@H]13)O)[C@@H]1[C@H](C[C@@H]3C[C@]1(C1=C3CC[C@@]3([C@@H]4C[C@@H]([C@@H]5[C@@](C4)(C3=O)C(=O)O[C@@H]3CCC(C)(C)[C@H]4[C@H](O)OC[C@@]534)O)O1)C(=O)O2)O
NPC159275	Sideroxylin	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one	CHEMBL1819400	3083788	312.1	-3.685	2.921	4.243	5.0	2.0	79.9	2.0	3.0	InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3	QJSQOGJCHBXLAH-UHFFFAOYSA-N	COc1c(C)c2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O
NPC159309	Spinasaponin A 28-O-Glucoside	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid	CHEMBL1288832	52949435	956.5	-3.321	1.94	2.252	19.0	11.0	312.05	10.0	8.0	InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1	QZMAEZWZCGBZFK-GGFCLXHWSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC159310	IVDTUSLSTRRTLC-XVCCINHMSA-N	n.a.	n.a.	11972392	746.24	-4.079	1.627	3.562	17.0	6.0	250.34	12.0	5.0	InChI=1S/C36H42O17/c1-14(2)7-12-20-21(39)13-22(40)23-24(41)32(30(50-31(20)23)18-8-10-19(46-6)11-9-18)51-36-28(45)33(29(15(3)47-36)48-16(4)37)52-35-27(44)25(42)26(43)34(53-35)49-17(5)38/h7-11,13,15,25-29,33-36,39-40,42-45H,12H2,1-6H3/t15-,25-,26+,27+,28+,29-,33-,34-,35+,36-/m0/s1	IVDTUSLSTRRTLC-XVCCINHMSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](OC(=O)C)O1)O)O)O)O)O)O)C
NPC159312	MRDZSBVJWOXBRW-XCBNKYQSSA-N	n.a.	n.a.	11217615	182.09	-0.865	0.819	0.954	3.0	2.0	49.69	3.0	1.0	InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10+/m1/s1	MRDZSBVJWOXBRW-XCBNKYQSSA-N	C[C@H]([C@@H](c1ccc(cc1)OC)O)O
NPC159323	TUGWHBZURNWRDG-LNZAMEHWSA-N	n.a.	n.a.	169738	410.19	-2.046	0.859	0.743	8.0	5.0	136.68	5.0	3.0	InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18+,20-/m1/s1	TUGWHBZURNWRDG-LNZAMEHWSA-N	Cc1cc2c(c(C)c1CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)C(C)(C)[C@H]2O
NPC159334	DVBQHEGQMJLCBQ-OZMZSAIPSA-N	n.a.	n.a.	101601927	992.11	-1.772	0.485	1.569	27.0	13.0	447.09	5.0	9.0	InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43+,44-/m1/s1	DVBQHEGQMJLCBQ-OZMZSAIPSA-N	CC(=O)C[C@@]1(C(=O)C=C2[C@H]3c4c(cc(c(c4O[C@@]13O)O)O)C(=O)O[C@@H]1[C@H]3COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O[C@@H]1[C@H]([C@@H](O3)OC(=O)c1cc(c(c(c1)O)O)O)OC2=O)O)O)O)O
NPC159337	JCWFMPVGIIRRRG-AXPMACIOSA-N	n.a.	n.a.	6440747	556.18	-1.449	-0.217	-0.419	14.0	7.0	221.9	12.0	3.0	InChI=1S/C25H32O14/c1-35-23(34)15-11-37-24(39-25-22(33)21(32)20(31)18(10-27)38-25)13(4-6-26)14(15)9-19(30)36-7-5-12-2-3-16(28)17(29)8-12/h2-4,8,11,14,18,20-22,24-29,31-33H,5-7,9-10H2,1H3/b13-4+/t14-,18+,20+,21-,22+,24-,25-/m0/s1	JCWFMPVGIIRRRG-AXPMACIOSA-N	COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCc1ccc(c(c1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC159338	Calactin	n.a.	CHEMBL502127	441849	532.27	-3.715	1.934	3.218	9.0	4.0	138.82	2.0	7.0	InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1	OWPWFVVPBYFKBG-SXDHXEJRSA-N	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](CC[C@]45O)C4=CC(=O)OC4)[C@]3(C[C@H]1O2)C=O)O)O
NPC159340	ICWFJNMXUFYHBV-GNLYSGSASA-N	n.a.	n.a.	n.a.	446.12	-4.34	1.341	2.353	10.0	5.0	159.05	4.0	4.0	InChI=1S/C22H22O10/c1-9-16(24)18(26)20(28)22(30-9)32-15-8-14-12(7-13(15)23)17(25)19(27)21(31-14)10-3-5-11(29-2)6-4-10/h3-9,16,18,20,22-24,26-28H,1-2H3/t9-,16-,18+,20+,22-/m0/s1	ICWFJNMXUFYHBV-GNLYSGSASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc2c(cc1O)c(=O)c(c(c1ccc(cc1)OC)o2)O)O)O)O
NPC159350	GHZWHDLXUIQDKB-YASBDLPGSA-N	n.a.	n.a.	71473353	512.15	-1.845	-0.076	-0.322	13.0	6.0	197.13	8.0	5.0	InChI=1S/C20H28O11/c1-2-3-9-4-5-12(10(21)6-9)30-20-18(27)16(25)15(24)13(31-20)8-29-19-17(26)14(23)11(22)7-28-19/h2,4-6,11,13-27H,1,3,7-8H2/t11-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1	GHZWHDLXUIQDKB-YASBDLPGSA-N	C=CCc1ccc(c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC159352	IXJHNPVJQUADCS-HKZYLEAXSA-N	n.a.	n.a.	n.a.	472.21	-5.629	4.085	4.648	8.0	1.0	92.68	6.0	4.0	InChI=1S/C26H32O8/c1-12(2)26(28)34-21-14(4)13(3)8-15-9-17(27)22(29-5)24(30-6)19(15)20-16(21)10-18-23(25(20)31-7)33-11-32-18/h9-10,12-14,21,27H,8,11H2,1-7H3/t13-,14+,21-/m1/s1	IXJHNPVJQUADCS-HKZYLEAXSA-N	CC(C)C(=O)O[C@@H]1[C@@H](C)[C@H](C)Cc2cc(c(c(c2-c2c1cc1c(c2OC)OCO1)OC)OC)O
NPC159362	KZJWDPNRJALLNS-BSJPTTOTSA-N	n.a.	n.a.	11870456	474.15	-3.553	1.371	1.519	10.0	0.0	131.5	8.0	3.0	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24-,25-,26-,27-,28+,29-/m1/s1	KZJWDPNRJALLNS-BSJPTTOTSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O)C(C)C
NPC159365	1Beta,3Beta-Dihydroxyurs-12-En-27-Oic Acid	(1S,2R,4aR,6aS,6aR,6bR,8aS,10S,12R,12aR,14bR)-10,12-dihydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid	CHEMBL495274	21574214	472.36	-4.298	4.938	5.405	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-17-10-12-27(5)14-15-30(25(33)34)19(24(27)18(17)2)8-9-21-28(30,6)13-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21+,22+,23-,24+,27-,28-,29+,30-/m1/s1	HTDSWOLCASHLBI-GKJJMWANSA-N	C[C@@H]1CC[C@]2(C)CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](C[C@H]([C@]43C)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC159371	SKCUFZLDTAYNBZ-IBGZPJMESA-N	n.a.	n.a.	1711964	386.06	-4.645	2.002	4.198	9.0	3.0	135.66	2.0	4.0	InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m0/s1	SKCUFZLDTAYNBZ-IBGZPJMESA-N	Cc1cc(c(C=O)c2c1C(=O)Oc1c(C)c(c3c(c1O2)[C@@H](O)OC3=O)O)OC
NPC159374	DSFWZSDSZFDOMA-KMMUWFSYSA-N	n.a.	n.a.	n.a.	522.24	-4.258	1.436	2.869	7.0	4.0	124.29	2.0	5.0	InChI=1S/C28H39ClO7/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-19(29)27(34)9-6-7-20(30)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-19,21,32-35H,8-14H2,1-5H3/t17-,18+,19-,21+,23-,24-,25-,26+,27+,28-/m0/s1	DSFWZSDSZFDOMA-KMMUWFSYSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3C[C@@H]([C@@]4(CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)O)Cl)O)O)O
NPC159377	MADYLZJCRKUBIK-UHFFFAOYSA-N	n.a.	n.a.	3446460	316.13	-4.221	3.502	3.229	5.0	1.0	57.15	6.0	2.0	InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3	MADYLZJCRKUBIK-UHFFFAOYSA-N	CN1Cc2c(ccc(c2OC)OC)C2C(Cc3cc4c(cc3C12)OCO4)O
NPC159381	MQUFAARYGOUYEV-CABWQMCYSA-N	n.a.	n.a.	6325872	486.33	-3.795	3.939	4.004	5.0	3.0	94.83	2.0	5.0	InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23?,26-,27?,28+,29+,30+/m0/s1	MQUFAARYGOUYEV-CABWQMCYSA-N	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2O)O)C(=O)O
NPC159383	XYTZIYNRZGBMDA-STXHMFSFSA-N	n.a.	n.a.	n.a.	390.17	-3.584	2.511	1.892	7.0	3.0	97.61	7.0	3.0	InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)22)6-14-10-28-11-15(14)20(23)13-8-18(26-2)21(24)19(9-13)27-3/h4-5,7-9,14-15,20,22-24H,6,10-11H2,1-3H3/t14-,15-,20-/m1/s1	XYTZIYNRZGBMDA-STXHMFSFSA-N	COc1cc(ccc1O)C[C@@H]1COC[C@H]1[C@@H](c1cc(c(c(c1)OC)O)OC)O
NPC159387	Luzonoid D	[(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate	CHEMBL485662	11155452	462.19	-3.58	1.855	2.536	9.0	4.0	142.75	10.0	3.0	InChI=1S/C24H30O9/c1-14(2)9-21(29)33-23-22-18(16(11-25)12-31-23)10-19(27)24(22,30)13-32-20(28)8-5-15-3-6-17(26)7-4-15/h3-8,12,14,18-19,22-23,25-27,30H,9-11,13H2,1-2H3/b8-5-/t18-,19+,22-,23+,24-/m1/s1	QDYVLLOYMJYQAA-BPJBXTEKSA-N	OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)COC(=O)/C=C\c1ccc(cc1)O)O)OC(=O)CC(C)C
NPC159398	Hexyl Formate	hexyl formate	CHEMBL2270391	61177	130.1	-2.085	1.706	2.705	2.0	0.0	26.3	6.0	0.0	InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3	OUGPMNMLWKSBRI-UHFFFAOYSA-N	CCCCCCOC=O
NPC159403	AVFLDWQHIWZEHL-YQMQXBQESA-N	n.a.	n.a.	n.a.	400.33	-6.602	5.548	6.009	2.0	1.0	37.3	5.0	4.0	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h16-19,21-24,28H,6-15H2,1-5H3/t18-,19-,21-,22+,23-,24+,26-,27+/m1/s1	AVFLDWQHIWZEHL-YQMQXBQESA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@H]4C[C@@H](CC[C@@]4(C)[C@@H]3CC[C@]12C)O
NPC159409	DHJXZSFKLJCHLH-LPDAJWQZSA-N	n.a.	n.a.	121312	603.3	-3.876	1.206	1.362	11.0	4.0	147.38	9.0	7.0	InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17?,18-,19+,20-,21?,22+,23?,24-,25+,26-,27+,29+,30?,31+,32-/m1/s1	DHJXZSFKLJCHLH-LPDAJWQZSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34C5CC6([C@@H]([C@@H]5[C@@](C([C@@H](C23)OC)[C@@H]14)([C@H]([C@@H]6OC)O)O)OC(=O)c1ccccc1)O)OC)O
NPC159410	(2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-Acetyloxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,8,12,15-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Methyl-4-Oxoheptanoic Acid	(2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid	CHEMBL486206	44559605	512.35	-4.466	4.132	6.114	5.0	1.0	80.67	8.0	4.0	InChI=1S/C32H48O5/c1-19(17-22(34)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(37-21(3)33)13-14-30(26,6)24(25)12-16-31(23,32)7/h11-12,19-20,25-27H,9-10,13-18H2,1-8H3,(H,35,36)/t19-,20+,25-,26+,27+,30-,31-,32+/m1/s1	NDWKRFXQWMPMBW-UCGRRSPDSA-N	C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(=O)C
NPC159418	Methyl Vanillate	methyl 4-hydroxy-3-methoxybenzoate	CHEMBL486214	19844	182.06	-2.331	3.235	1.796	4.0	1.0	55.76	3.0	1.0	InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3	BVWTXUYLKBHMOX-UHFFFAOYSA-N	COc1cc(ccc1O)C(=O)OC
NPC15942	MMTXJEZUWWPMDK-JTJFMMGNSA-N	n.a.	n.a.	n.a.	464.13	-3.147	0.917	1.8	11.0	4.0	161.21	9.0	3.0	InChI=1S/C22H24O11/c1-29-13-8-12(20(26)27)9-14(30-2)19(13)33-22-18(25)17(24)16(23)15(32-22)10-31-21(28)11-6-4-3-5-7-11/h3-9,15-18,22-25H,10H2,1-2H3,(H,26,27)/t15-,16-,17+,18-,22+/m1/s1	MMTXJEZUWWPMDK-JTJFMMGNSA-N	COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccccc2)O1)O)O)O)OC)C(=O)O
NPC159426	DKUJPZVAHYXRHF-HWQNNDOISA-N	n.a.	n.a.	6325240	390.15	-0.483	-0.473	-0.478	10.0	5.0	155.14	6.0	3.0	InChI=1S/C17H26O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,8-14,16-22H,3-6H2,1H3/t8-,9?,10-,11-,12-,13+,14-,16?,17+/m1/s1	DKUJPZVAHYXRHF-HWQNNDOISA-N	COC(=O)C1COC([C@@H]2C(=CC[C@H]12)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC159431	WZLRGCNVNAHRNP-KYFCDRMLSA-N	n.a.	n.a.	n.a.	342.22	-4.98	4.318	5.046	3.0	2.0	49.69	7.0	2.0	InChI=1S/C22H30O3/c1-15(2)19(23)9-8-16(3)7-6-11-22(5)12-10-18-20(24)13-17(4)14-21(18)25-22/h7,10,12-14,19,23-24H,1,6,8-9,11H2,2-5H3/b16-7+/t19-,22+/m0/s1	WZLRGCNVNAHRNP-KYFCDRMLSA-N	C=C(C)[C@H](CC/C(=C/CC[C@]1(C)C=Cc2c(cc(C)cc2O1)O)/C)O
NPC159451	RKWHWFONKJEUEF-WVXKDWSHSA-O	n.a.	n.a.	441699	449.11	-3.067	0.414	0.915	11.0	8.0	191.6	4.0	4.0	InChI=1S/C21H21O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-29H,7H2/q+1/t16-,17+,18+,19-,21-/m1/s1	RKWHWFONKJEUEF-WVXKDWSHSA-O	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC159454	GOUKLPYPPSXGLF-UHFFFAOYSA-N	n.a.	n.a.	n.a.	332.09	-3.394	2.448	3.408	7.0	3.0	113.29	5.0	2.0	InChI=1S/C17H16O7/c1-8-4-5-11(19)14(15(8)20)16(21)13-10(17(22)24-3)6-9(18)7-12(13)23-2/h4-7,18-20H,1-3H3	GOUKLPYPPSXGLF-UHFFFAOYSA-N	Cc1ccc(c(c1O)C(=O)c1c(cc(cc1OC)O)C(=O)OC)O
NPC159456	Withalongolide D	n.a.	CHEMBL1934456	56926115	518.29	-3.803	2.787	2.379	8.0	3.0	125.82	5.0	6.0	InChI=1S/C29H42O8/c1-14-9-21(36-26(34)17(14)12-30)15(2)18-5-6-19-16-10-24-29(37-24)25(33)22(35-4)11-23(32)28(29,13-31)20(16)7-8-27(18,19)3/h15-16,18-22,24-25,30-31,33H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1	XGLFAAWROSMYJO-QAYSIJLNSA-N	CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)CO)C)C)C)CO
NPC159461	RKCOYWMHQMBBIY-LIPLWNDUSA-N	n.a.	n.a.	53355576	520.27	-4.615	3.008	3.507	9.0	0.0	109.89	9.0	5.0	InChI=1S/C28H40O9/c1-15(2)24(31)36-21-8-7-20-26(6,22-12-19-9-10-32-25(19)37-22)16(3)11-23(35-18(5)30)27(20,13-33-17(4)29)28(21)14-34-28/h9-10,15-16,19-23,25H,7-8,11-14H2,1-6H3/t16-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1	RKCOYWMHQMBBIY-LIPLWNDUSA-N	CC(C)C(=O)O[C@H]1CC[C@@H]2[C@](C)([C@H](C)C[C@@H]([C@@]2(COC(=O)C)[C@]21CO2)OC(=O)C)[C@@H]1C[C@H]2C=CO[C@H]2O1
NPC159464	SRNFRMCXSNGZTJ-LFYBBSHMSA-N	n.a.	n.a.	44477997	116.08	0.705	-0.635	-0.365	2.0	2.0	40.46	2.0	0.0	InChI=1S/C17H22O4/c1-11(2)4-7-15-14(10-19)8-13(16(20)17(15)21)6-5-12(3)9-18/h4-5,8,10,18,20-21H,6-7,9H2,1-3H3/b12-5+	SRNFRMCXSNGZTJ-LFYBBSHMSA-N	CC(=CCc1c(cc(C/C=C(\C)/CO)c(c1O)O)C=O)C
NPC159481	KWCCUYSXAYTNKA-UHFFFAOYSA-N	n.a.	n.a.	19829	184.04	-1.404	1.595	0.916	5.0	3.0	86.99	2.0	1.0	InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1	KWCCUYSXAYTNKA-UHFFFAOYSA-N	COc1cc(cc(c1O)[O-])C(=O)O
NPC159488	UYWQUFXKFGHYNT-UHFFFAOYSA-N	n.a.	n.a.	7708	136.05	-1.907	2.446	2.046	2.0	0.0	26.3	3.0	1.0	InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2	UYWQUFXKFGHYNT-UHFFFAOYSA-N	c1ccc(cc1)COC=O
NPC159505	DFJAXEWDHVOILU-KWUOUXIESA-N	n.a.	n.a.	5312476	280.24	-3.102	3.478	4.641	2.0	1.0	37.3	14.0	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,13-14H,2-8,11-12,15-17H2,1H3,(H,19,20)/b10-9-,14-13-	DFJAXEWDHVOILU-KWUOUXIESA-N	CCCCCCCC/C=C\CC/C=C\CCCC(=O)O
NPC159508	Mulberrofuran H	n.a.	CHEMBL563553	20056162	442.14	-3.546	3.743	6.263	6.0	4.0	103.29	2.0	6.0	InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1	ZVTKGVROAGDVCH-OQRWROFFSA-N	Oc1ccc2c(c1)O[C@]1(C[C@@H]2CC(=C1)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C
NPC159518	POUWJMQLFDEGQD-JMPMIDNKSA-N	n.a.	n.a.	102076687	696.13	-3.392	0.869	2.83	17.0	11.0	301.43	10.0	5.0	InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)32(46)48-11-22-27(43)29(45)31(50-33(47)14-8-20(39)26(42)21(40)9-14)30(49-22)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2/t22-,27-,29+,30+,31-/m1/s1	POUWJMQLFDEGQD-JMPMIDNKSA-N	c1cc(ccc1C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](c2c(cc(c(C(=O)c3ccc(c(c3)O)O)c2O)O)O)O1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O
NPC159520	Orbiculin I	n.a.	CHEMBL505566	11050329	610.21	-4.523	2.904	4.342	12.0	0.0	153.85	11.0	6.0	InChI=1S/C32H34O12/c1-17-15-23(41-27(34)20-9-6-12-37-20)26(40-18(2)33)31(5)24(42-28(35)21-10-7-13-38-21)16-19-25(32(17,31)44-30(19,3)4)43-29(36)22-11-8-14-39-22/h6-14,17,19,23-26H,15-16H2,1-5H3/t17-,19-,23+,24+,25-,26+,31-,32-/m1/s1	LKGNMDBWGMJTKM-BXAUWJRVSA-N	CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccco1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C
NPC159521	XZDCEQPWFZIZPQ-VQHVLOKHSA-N	n.a.	n.a.	5365640	220.22	-6.486	4.591	6.678	0.0	0.0	0.0	9.0	0.0	InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10,12,14-16H2,1-2H3/b9-7+	XZDCEQPWFZIZPQ-VQHVLOKHSA-N	CCC/C=C/C#CCCCCCCCCC
NPC159525	2,4,4'-Trihydroxydihydrochalcone	3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)propan-1-one	CHEMBL253564	10801179	258.09	-2.839	2.436	2.373	4.0	3.0	77.76	4.0	2.0	InChI=1S/C15H14O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-3,5-7,9,16-17,19H,4,8H2	IVBQZFJZIGYXMK-UHFFFAOYSA-N	c1cc(ccc1C(=O)CCc1ccc(cc1O)O)O
NPC159533	Cinnamadin	[(4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate	CHEMBL256914	24770036	308.16	-3.348	2.809	2.948	5.0	2.0	79.9	2.0	3.0	InChI=1S/C17H24O5/c1-9(18)22-13-12(19)11-10(8-21-15(11)20)17(4)7-5-6-16(2,3)14(13)17/h12-14,19H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1	IXRCUCMDEOVZLM-QDEZUTFSSA-N	CC(=O)O[C@@H]1[C@H](C2=C(COC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12)O
NPC159543	OXZVCLBRMKYHOG-HICIGQBLSA-N	n.a.	n.a.	n.a.	454.34	-5.003	4.57	4.61	3.0	1.0	54.37	2.0	5.0	InChI=1S/C30H46O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(25(19)30)8-9-21-27(5)12-11-23(32)26(3,4)22(27)16-24(33)29(21,28)7/h19-22,25,31H,1,8-17H2,2-7H3/t19-,20+,21+,22-,25+,27+,28+,29-,30+/m0/s1	OXZVCLBRMKYHOG-HICIGQBLSA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC(=O)[C@@]34C)[C@@H]12)CO
NPC159547	Aeroplysinin-1	2-[(1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile	CHEMBL462153	100308	336.89	-2.126	0.532	0.974	4.0	2.0	73.48	2.0	1.0	InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1	BGYNLOSBKBOJJD-IUCAKERBSA-N	N#CC[C@]1(O)C=C(Br)C(=C([C@@H]1O)Br)OC
NPC159550	JLQQJIWDVGIGMI-UHFFFAOYSA-N	n.a.	n.a.	495344	406.2	-4.185	1.316	1.692	7.0	2.0	110.13	4.0	4.0	InChI=1S/C33H30O6/c1-3-5-19-7-10-29(36)23(13-19)25-15-21(9-12-31(25)38)32-28(18-34)27-17-22(35)16-26(33(27)39-32)24-14-20(6-4-2)8-11-30(24)37/h3-4,7-17,28,32,34-38H,1-2,5-6,18H2	JLQQJIWDVGIGMI-UHFFFAOYSA-N	C=CCc1ccc(c(c1)c1cc(ccc1O)C1C(CO)c2cc(cc(c3cc(CC=C)ccc3O)c2O1)O)O
NPC15956	OZOQXURHSVUEDM-FNMKIYJNSA-N	n.a.	CHEMBL3581701	n.a.	506.22	-3.472	1.524	1.691	10.0	5.0	147.3	9.0	4.0	InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(35-13)34-12-17-16-9-14(5-4-8-27)10-20(33-3)25(16)36-24(17)15-6-7-18(28)19(11-15)32-2/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17-,21-,22+,23+,24+,26+/m0/s1	OZOQXURHSVUEDM-FNMKIYJNSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@H]2c3cc(CCCO)cc(c3O[C@@H]2c2ccc(c(c2)OC)O)OC)O1)O)O)O
NPC159560	MATKXDQPFICEON-JEQMPJCPSA-N	n.a.	n.a.	n.a.	566.16	-3.378	-0.006	0.631	14.0	7.0	221.9	10.0	4.0	InChI=1S/C26H30O14/c1-36-13-4-2-12(3-5-13)18(29)19(30)15-7-6-14(8-16(15)28)39-24-22(33)21(32)20(31)17(40-24)9-37-25-23(34)26(35,10-27)11-38-25/h2-8,17,20-25,27-28,31-35H,9-11H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1	MATKXDQPFICEON-JEQMPJCPSA-N	COc1ccc(cc1)C(=O)C(=O)c1ccc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O
NPC159561	GYIKGLVKALOGDP-QDUCECJPSA-N	n.a.	n.a.	92043459	726.2	-2.749	-0.572	-0.867	19.0	12.0	319.12	8.0	6.0	InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29+,30+,31-,32+/m0/s1	GYIKGLVKALOGDP-QDUCECJPSA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(c2O)[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC159563	JMIAZDVHNCCPDM-ZUNJVLJPSA-N	n.a.	n.a.	168985	368.17	-2.834	2.723	2.994	6.0	1.0	67.87	2.0	5.0	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14-,18+,21-/m0/s1	JMIAZDVHNCCPDM-ZUNJVLJPSA-N	C[C@H]1[C@@H]2CN3CC[C@]4(c5ccccc5[NH+]=C4O)[C@H]3C[C@@H]2C(=CO1)C(=O)OC
NPC159566	VSUODASNSRJNCP-BXUVZERWSA-N	n.a.	n.a.	25199667	542.3	-4.01	2.496	2.534	9.0	4.0	123.71	7.0	7.0	InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23?,24?,25+,27-,28+,29?,30+/m1/s1	VSUODASNSRJNCP-BXUVZERWSA-N	CCN1C[C@@]2(CCC(C34[C@@H]2CC(C14)[C@]1(C[C@@H]([C@H]2C[C@@H]3[C@@]1([C@H]2OC)O)OC)O)OC)OC(=O)c1ccccc1N
NPC159568	Huperzine R	n.a.	CHEMBL510841	636646	263.15	-2.159	2.152	2.385	4.0	1.0	53.68	0.0	3.0	InChI=1S/C15H21NO3/c1-10-8-12-11-4-2-6-16(14(17)9-10)7-3-5-13(11)19-15(12)18/h10,13H,2-9H2,1H3/t10-,13+/m1/s1	JNUJNSFROLCMND-MFKMUULPSA-N	C[C@@H]1CC2=C3CCCN(CCC[C@@H]3OC2=O)C(=O)C1
NPC15957	OQLCWZJEAYGVQE-HXZUJCDCSA-N	n.a.	n.a.	n.a.	332.2	-4.627	3.16	3.674	4.0	0.0	44.76	0.0	5.0	InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15-,17+,18+,19-,20-/m1/s1	OQLCWZJEAYGVQE-HXZUJCDCSA-N	C[C@@H]1C[C@@H]2[C@@H]3[C@](C)(CCC[C@]3(C)[C@]31CC[C@]1(C=COC1)O3)C(=O)O2
NPC159575	RQGJKXKUUWCQNK-ZBQXNOHASA-N	n.a.	n.a.	21581292	538.13	-2.98	-0.342	-0.208	14.0	9.0	239.97	5.0	5.0	InChI=1S/C24H26O14/c25-6-24(34)7-36-23(22(24)33)35-5-13-17(29)19(31)20(32)21(38-13)14-10(27)4-12-15(18(14)30)16(28)9-3-8(26)1-2-11(9)37-12/h1-4,13,17,19-23,25-27,29-34H,5-7H2/t13-,17-,19+,20-,21+,22+,23-,24-/m1/s1	RQGJKXKUUWCQNK-ZBQXNOHASA-N	c1cc2c(cc1O)c(=O)c1c(cc(c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@@](CO)(CO3)O)O)O1)O)O)O)O)o2
NPC159579	Kaempferol-3-O-(4-O-Acetyl-Alpha-L-Rhamnopyranoside)	[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate	CHEMBL470049	10624340	474.12	-4.494	1.737	2.302	11.0	5.0	176.12	5.0	4.0	InChI=1S/C23H22O11/c1-9-20(32-10(2)24)18(29)19(30)23(31-9)34-22-17(28)16-14(27)7-13(26)8-15(16)33-21(22)11-3-5-12(25)6-4-11/h3-9,18-20,23,25-27,29-30H,1-2H3/t9-,18-,19+,20-,23-/m0/s1	AGQLGMXLTFMOAP-OEHKQELHSA-N	CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
NPC159589	Chloramphenicol	2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide	CHEMBL130	5959	322.01	-1.909	0.497	0.796	7.0	3.0	112.7	7.0	1.0	InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1	WIIZWVCIJKGZOK-RKDXNWHRSA-N	c1cc(ccc1[C@H]([C@@H](CO)N=C(C(Cl)Cl)O)O)N(=O)=O
NPC159599	JPQFUHCOKXIWBB-OEMOEHNSSA-N	n.a.	n.a.	n.a.	411.98	-5.357	4.423	4.917	1.0	1.0	20.23	0.0	2.0	InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15-/m0/s1	JPQFUHCOKXIWBB-OEMOEHNSSA-N	C=C1C[C@@H]([C@@H](C(C)(C)[C@@]21CC[C@](C)([C@@H](C2)Cl)Br)Br)O
NPC159606	BYBPEZLZCGOWIS-UHFFFAOYSA-N	n.a.	n.a.	75524	218.2	-6.19	4.268	5.608	0.0	0.0	0.0	0.0	4.0	InChI=1S/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2	BYBPEZLZCGOWIS-UHFFFAOYSA-N	C1CC2CCC3CCCC4CCC(C1)C2C34
NPC15961	MVWPTZQHBOWRTF-YWWGPAKNSA-N	n.a.	n.a.	91747350	582.21	-3.403	2.95	4.274	11.0	6.0	179.28	6.0	5.0	InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17?,20-/m0/s1	MVWPTZQHBOWRTF-YWWGPAKNSA-N	C/C=C(/C)\C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](C(C)C)([C@H](C)O)O)C12
NPC159611	BNSCASRSSGJHQH-JGVBUXILSA-N	n.a.	n.a.	6453392	626.15	-3.282	-0.484	-0.683	17.0	11.0	289.66	7.0	5.0	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18+,20+,21+,22-,23-,26-,27+/m1/s1	BNSCASRSSGJHQH-JGVBUXILSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC15962	PGLCCSULRYWHFR-DHCKQRNDSA-O	n.a.	n.a.	n.a.	677.19	-4.014	2.505	3.695	14.0	6.0	207.38	10.0	6.0	InChI=1S/C35H32O14/c1-16-10-21-28-22(46-16)13-20(37)14-23(28)47-33(18-11-24(43-2)29(39)25(12-18)44-3)34(21)49-35-32(42)31(41)30(40)26(48-35)15-45-27(38)9-6-17-4-7-19(36)8-5-17/h4-14,26,30-32,35,40-42H,15H2,1-3H3,(H2-,36,37,38,39)/p+1/t26-,30-,31+,32-,35+/m1/s1	PGLCCSULRYWHFR-DHCKQRNDSA-O	Cc1cc2c3c(cc(cc3OC(=C2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C=Cc3ccc(cc3)O)O2)O)O)O)c2cc(c(c(c2)OC)O)OC)O)[o+]1
NPC159630	Trigonelline Hydrochloride	1-methylpyridin-1-ium-3-carboxylic acid;chloride	CHEMBL489961	134606;6419886	137.05	0.568	-2.155	-1.936	3.0	0.0	44.01	1.0	1.0	InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H	TZSYLWAXZMNUJB-UHFFFAOYSA-N	C[n+]1cccc(c1)C(=O)[O-].Cl
NPC159635	1,6-O,O-Diacetylbritannilactone	[(4S)-4-[(3aR,4R,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate	CHEMBL480459	10360513	350.17	-2.662	1.832	2.12	6.0	0.0	78.9	8.0	2.0	InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18-/m0/s1	MVCCWTMPDBIKCJ-IMKJFWDFSA-N	CC(=O)O[C@H]1C(=C(C)C[C@@H]2[C@H]1C(=C)C(=O)O2)[C@H](CCCOC(=O)C)C
NPC159664	RTWGDOBXVVOEQF-ZACQAIPSSA-N	n.a.	n.a.	11187672	365.09	-3.015	0.374	0.449	7.0	7.0	136.4	4.0	3.0	InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/t15-,16-,17+/m1/s1	RTWGDOBXVVOEQF-ZACQAIPSSA-N	c1cc(c(cc1[C@@H]1[C@H]([C@H](c2c(cc(cc2O1)O)O)SCCN)O)O)O
NPC159668	DSCFFEYYQKSRSV-GWJPIIGYSA-N	n.a.	n.a.	n.a.	194.08	-0.14	-1.978	-1.759	6.0	5.0	110.38	1.0	1.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+	DSCFFEYYQKSRSV-GWJPIIGYSA-N	CO[C@@H]1[C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O
NPC159669	RYXSCMSHMBXDLZ-URNZOZBJSA-N	n.a.	n.a.	n.a.	334.18	-2.803	1.89	2.211	5.0	0.0	69.67	6.0	2.0	InChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7+/t16-,17+,19-/m0/s1	RYXSCMSHMBXDLZ-URNZOZBJSA-N	C=C1CC/C=C(\COC(=O)C)/C(=O)C[C@@H]2[C@H]1C[C@@]2(C)COC(=O)C
NPC159670	BDHQMRXFDYJGII-KFPXMFSNSA-N	n.a.	n.a.	5273649	440.4	-6.827	5.832	7.639	1.0	1.0	20.23	5.0	5.0	InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22?,23-,24+,25+,26+,28-,29+,30?,31?/m1/s1	BDHQMRXFDYJGII-KFPXMFSNSA-N	CC(C)C(=C)CCC(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CCC54CC35CC[C@]12C)O
NPC159673	POZYOVPQCDLBIQ-VJDWVQAOSA-N	n.a.	n.a.	n.a.	310.18	-2.204	0.888	1.121	5.0	2.0	83.83	4.0	2.0	InChI=1S/C17H26O5/c1-10(15(19)20)12-5-7-16(3)8-6-14(22-11(2)18)17(4,21)13(16)9-12/h12-14,21H,1,5-9H2,2-4H3,(H,19,20)/t12-,13-,14-,16+,17+/m1/s1	POZYOVPQCDLBIQ-VJDWVQAOSA-N	C=C([C@@H]1CC[C@@]2(C)CC[C@H]([C@](C)([C@@H]2C1)O)OC(=O)C)C(=O)O
NPC159681	CYZWIEZNQBBNHE-UHFFFAOYSA-N	n.a.	n.a.	429811	362.17	-4.015	1.727	2.032	6.0	1.0	89.9	0.0	5.0	InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h9-14,21H,4-8H2,1-3H3	CYZWIEZNQBBNHE-UHFFFAOYSA-N	CC1C2CCC3C(C2)(C1=O)C(=O)OC1CC(C(C)(C)C2C(=O)OCC312)O
NPC159690	LRRBQWHWKJDDAW-XSTACDCCSA-N	n.a.	n.a.	n.a.	492.35	-4.442	4.247	3.767	6.0	4.0	107.22	5.0	4.0	InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21+,22+,23-,24+,25+,26+,28+,29+/m0/s1	LRRBQWHWKJDDAW-XSTACDCCSA-N	C/C=C(\C(C)C)/[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H]([C@@H](C[C@]4(C)[C@@H]3CC[C@]12C)O)O)O)O
NPC159692	VZTYCOZKQWHNRH-NVAWVSNDSA-N	n.a.	CHEMBL451125	24812994	524.24	-4.675	2.949	4.187	8.0	2.0	119.36	7.0	5.0	InChI=1S/C30H36O8/c1-16-11-23-28(34,25(16)32)14-19(15-37-26(33)20-7-9-21(36-6)10-8-20)12-22-24-27(4,5)29(24,38-18(3)31)13-17(2)30(22,23)35/h7-12,17,22-24,34-35H,13-15H2,1-6H3/t17-,22+,23-,24-,28-,29+,30-/m1/s1	VZTYCOZKQWHNRH-NVAWVSNDSA-N	CC1=C[C@@H]2[C@](CC(=C[C@H]3[C@@H]4C(C)(C)[C@@]4(C[C@@H](C)[C@]23O)OC(=O)C)COC(=O)c2ccc(cc2)OC)(C1=O)O
NPC159693	UIQWYAIOJNYLST-UHFFFAOYSA-N	n.a.	n.a.	21768990	309.1	-4.227	2.823	2.844	5.0	1.0	60.81	3.0	4.0	InChI=1S/C18H15NO4/c1-21-16-11-6-7-19-15-12-8-9(20)4-5-10(12)14(13(11)15)17(22-2)18(16)23-3/h4-8,19H,1-3H3	UIQWYAIOJNYLST-UHFFFAOYSA-N	COc1c2cc[nH]c3=c2c(c2C=CC(=O)C=c32)c(c1OC)OC
NPC15970	OXGUCUVFOIWWQJ-UHFFFAOYSA-N	n.a.	n.a.	5353915	448.1	-4.03	1.594	0.819	11.0	7.0	190.28	3.0	4.0	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3	OXGUCUVFOIWWQJ-UHFFFAOYSA-N	CC1C(C(C(C(O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O
NPC159707	7-O-Methyl-Isoginkgetin	5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one	CHEMBL208578	12018906	580.14	-4.983	2.554	6.254	10.0	3.0	148.8	6.0	6.0	InChI=1S/C33H24O10/c1-39-19-11-21(35)31-22(36)13-27(42-29(31)12-19)17-6-9-25(40-2)20(10-17)30-28(41-3)15-24(38)32-23(37)14-26(43-33(30)32)16-4-7-18(34)8-5-16/h4-15,34-35,38H,1-3H3	UXZIDQIKMJUHLZ-UHFFFAOYSA-N	COc1ccc(cc1c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC
NPC159714	Epoxydon	(1R,2R,6R)-2-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one	CHEMBL477749	72629	156.04	-0.95	-1.521	-0.742	4.0	1.0	66.9	1.0	2.0	InChI=1S/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,4,6-9H,2H2/t4-,6-,7+/m1/s1	VTLJDPHPVHSVGR-QXRNQMCJSA-N	OCC1=C[C@@H](O)[C@@H]2[C@H](C1=O)O2
NPC159717	UERRXLUEVHKNBY-BYUKLWJNSA-N	n.a.	n.a.	6325161	650.37	-3.419	2.23	2.297	11.0	7.0	194.21	5.0	6.0	InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/t19?,20?,21-,22?,23?,24+,25-,26?,27+,30?,31?,32?,33?,34?,35?/m1/s1	UERRXLUEVHKNBY-BYUKLWJNSA-N	CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(C(C(C)(CO)C5CCC34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)C2C1)C(=O)O)C(=O)O
NPC159720	IIWKLAHNKXXKAJ-WAABAYLZSA-N	n.a.	n.a.	46186857	482.12	-5.078	2.467	2.22	10.0	5.0	155.14	4.0	5.0	InChI=1S/C25H22O10/c1-32-16-4-2-11(6-14(16)28)24-20(10-26)33-18-7-12(3-5-17(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1	IIWKLAHNKXXKAJ-WAABAYLZSA-N	COc1ccc(cc1O)[C@H]1[C@H](CO)Oc2cc(ccc2O1)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O
NPC159728	DCTOHCCUXLBQMS-UHFFFAOYSA-N	n.a.	n.a.	13190	154.17	-5.736	4.198	5.764	0.0	0.0	0.0	8.0	0.0	InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3	DCTOHCCUXLBQMS-UHFFFAOYSA-N	C=CCCCCCCCCC
NPC159730	WPKQVDYSPWCVGM-MNQNIPRDSA-N	n.a.	n.a.	17750998	550.31	-3.533	1.914	1.935	9.0	5.0	141.98	5.0	6.0	InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20?,21?,22?,23+,25+,26+,27?,28+,29?,30?/m1/s1	WPKQVDYSPWCVGM-MNQNIPRDSA-N	C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@]2(CO)C3CCC4(C)C(CCC4(C3CCC2(C1)O)O)C1=CC(=O)OC1)OC)O
NPC159733	IZCVLYJVVCABBV-UHFFFAOYSA-N	n.a.	n.a.	585323	153.05	-1.537	-0.036	0.235	5.0	4.0	91.47	1.0	1.0	InChI=1S/C6H7N3O2/c7-9-5-4(6(10)11)2-1-3-8-5/h1-3H,7H2,(H,8,9)(H,10,11)	IZCVLYJVVCABBV-UHFFFAOYSA-N	c1cc(c(nc1)NN)C(=O)O
NPC159737	VEBVPUXQAPLADL-UHFFFAOYSA-N	n.a.	n.a.	3719	348.19	-3.388	1.354	1.364	5.0	4.0	97.99	1.0	4.0	InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3	VEBVPUXQAPLADL-UHFFFAOYSA-N	CC1=CC23C(C)CC4C(C(C=C(CO)C(C3(C1O)O)O)C2=O)C4(C)C
NPC159747	ACUZDYFTRHEKOS-SNVBAGLBSA-N	n.a.	n.a.	2737541	158.17	-3.644	2.751	3.839	1.0	1.0	20.23	7.0	0.0	InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3/t10-/m1/s1	ACUZDYFTRHEKOS-SNVBAGLBSA-N	CCCCCCCC[C@@H](C)O
NPC15975	Desacetoxymatricarin	(3S,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione	CHEMBL517040	167683	246.13	-3.186	2.63	3.255	3.0	1.0	50.44	0.0	3.0	InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1	BJPSSVHNEGMBDQ-NUZBWSBOSA-N	C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C
NPC159750	Uvarigrandin A	(2S)-4-[(3S,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one	CHEMBL1933125	9986397	622.48	-6.337	4.931	9.089	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-6-7-10-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-8-9-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1	SXPGOPRMCQROGB-WGCJABNLSA-N	CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCC[C@@H](CCC1=C[C@@H](OC1=O)C)O)O)O
NPC159753	AJPLABZESIJHMG-JNGOYEFZSA-N	n.a.	n.a.	5315574	400.35	-5.409	3.835	4.72	3.0	3.0	49.49	2.0	4.0	InChI=1S/C26H44N2O/c1-16(27)23-21(29)15-26(5)20-10-9-19-17(14-18(20)12-13-25(23,26)4)8-11-22(28(6)7)24(19,2)3/h12,14,16,19-23,29H,8-11,13,15,27H2,1-7H3/t16-,19?,20+,21?,22-,23-,25+,26?/m0/s1	AJPLABZESIJHMG-JNGOYEFZSA-N	C[C@@H]([C@H]1C(CC2(C)[C@@H]3CCC4C(=CC3=CC[C@]12C)CC[C@@H](C4(C)C)N(C)C)O)N
NPC159754	CXENHBSYCFFKJS-ZWWAVPAWSA-N	n.a.	n.a.	10330772	210.23	-5.182	2.996	4.365	0.0	0.0	0.0	8.0	0.0	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+/i2D3,3D3	CXENHBSYCFFKJS-ZWWAVPAWSA-N	C=C/C(=C/C/C=C(\C)/CCC=C(C([2H])([2H])[2H])C([2H])([2H])[2H])/C
NPC159760	6-{8(Z),11(Z)-Pentadecadienyl}Salicylic Acid	2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11-dienyl]benzoic acid	CHEMBL451725	11824131	344.24	-2.758	4.375	5.548	3.0	2.0	57.53	13.0	1.0	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/b5-4-,8-7-	KAOMOVYHGLSFHQ-UTOQUPLUSA-N	CCC/C=C\C/C=C\CCCCCCCc1cccc(c1C(=O)O)O
NPC159763	Isoandrographolide	(3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one	CHEMBL479285	11078630	350.21	-2.784	1.02	1.722	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5-/t14-,15?,16+,17-,19+,20+/m1/s1	BOJKULTULYSRAS-OTVACULJSA-N	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C\1/C(O)COC1=O)C
NPC159764	JXGCNKVXYMRHLB-SSBDKQDOSA-N	n.a.	n.a.	n.a.	284.07	-3.628	2.976	3.837	5.0	2.0	79.9	2.0	3.0	InChI=1S/C37H39NO10/c1-22(39)44-28-27-29(46-33(42)25-17-12-20-38-21-25)37(48-34(27,2)3)35(4,43)19-18-26(45-31(40)23-13-8-6-9-14-23)36(37,5)30(28)47-32(41)24-15-10-7-11-16-24/h6-17,20-21,26-30,43H,18-19H2,1-5H3/t26-,27+,28+,29+,30+,35-,36-,37-/m0/s1	JXGCNKVXYMRHLB-SSBDKQDOSA-N	CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]3([C@](C)(CC[C@@H]([C@@]3(C)[C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)O)OC2(C)C)OC(=O)c1cccnc1
NPC159771	IVOODSRSVJPWLY-UYXSQOIJSA-N	n.a.	n.a.	11095678	446.41	-7.315	5.263	11.657	2.0	1.0	29.46	22.0	1.0	InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,7+,8-,9+/m0/s1	IVOODSRSVJPWLY-UYXSQOIJSA-N	C[C@@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)[O-])O1)O
NPC159773	2-(2-Methylprop-2-Enoyloxy)Ethyl 2-Methylprop-2-Enoate	2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate	CHEMBL1709582	7355	198.09	-2.003	1.386	2.179	4.0	0.0	52.6	7.0	0.0	InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3	STVZJERGLQHEKB-UHFFFAOYSA-N	C=C(C)C(=O)OCCOC(=O)C(=C)C
NPC159786	MWPXGKCYXBBIKZ-XHBKTUGNSA-N	n.a.	CHEMBL1986261	387975	342.15	-4.411	3.47	4.83	5.0	2.0	83.81	3.0	3.0	InChI=1S/C20H22O5/c1-10(2)12-5-6-13-8-16(25-20(13)23)18(11(3)4)17-9-14(19(21)22)15(7-12)24-17/h8-9,12,16,18H,1,3,5-7H2,2,4H3,(H,21,22)/t12-,16-,18-/m1/s1	MWPXGKCYXBBIKZ-XHBKTUGNSA-N	CC(=C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@H](c2oc(C1)c(c2)C(=O)O)C(=C)C
NPC159789	(3S,5R,7R,8R,9S,10S,13S,14S)-3,7-Dihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-Tetradecahydrocyclopenta[A]Phenanthren-17-One	(3S,5R,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one	CHEMBL3391767	9815044	306.22	-2.806	2.867	2.323	3.0	2.0	57.53	0.0	4.0	InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1	VFPMCLQMAUVEHD-KMQZSKAMSA-N	O[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C
NPC15979	QISCJAQXNAPZFH-XAUQZBEQSA-N	n.a.	n.a.	n.a.	1078.56	-3.38	2.038	1.63	23.0	13.0	355.29	16.0	9.0	InChI=1S/C52H86O23/c1-21(20-67-46-40(62)38(60)34(56)23(3)68-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-48-42(64)44(36(58)31(18-54)71-48)74-49-43(65)45(37(59)32(19-55)72-49)73-47-41(63)39(61)35(57)30(17-53)70-47/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22-,23-,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46-,47+,48-,49+,50+,51+,52+/m0/s1	QISCJAQXNAPZFH-XAUQZBEQSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]23C)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O1)OC)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC159798	ASOOSZCOBHWYHJ-VRLQPTCESA-N	n.a.	n.a.	73122	682.25	-3.178	-0.518	-0.056	16.0	6.0	245.04	8.0	6.0	InChI=1S/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21(39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15-7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3/t14-,15-,18-,19-,20+,21-,22-,24-,25-,26+,27-,28+,30+,31+,32?/m1/s1	ASOOSZCOBHWYHJ-VRLQPTCESA-N	CC(=CC(=O)O[C@@H]1[C@H]2C(=C(C(=O)C[C@]2(C)[C@H]2[C@H]([C@@H](C3([C@@H]4CC(=O)O[C@H]1[C@]24CO3)C(=O)OC)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C)C
NPC15981	RBSZCNOWHDHRFZ-ANISAPMCSA-N	n.a.	n.a.	78358512	380.13	-3.493	2.773	4.74	6.0	2.0	93.06	3.0	4.0	InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23?/m1/s1	RBSZCNOWHDHRFZ-ANISAPMCSA-N	CCN1C[C@]2(CC[C@@H](C34C5C[C@@H]6[C@H](C[C@](C(CC23)C14)(C5C6O)O)OC)O)COC
NPC159815	Brucine	(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one	CHEMBL501756	442021	394.19	-3.126	2.083	1.585	6.0	0.0	51.24	2.0	7.0	InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1	RRKTZKIUPZVBMF-IBTVXLQLSA-N	COc1cc2c(cc1OC)N1C(=O)C[C@H]3[C@@H]4[C@H]5C[C@H]6[C@]2(CCN6CC5=CCO3)[C@@H]14
NPC15982	UPWMWFSEBOFTNA-UHFFFAOYSA-N	n.a.	n.a.	5319581	271.12	-2.856	1.604	1.988	4.0	1.0	50.86	4.0	4.0	InChI=1S/C16H17NO3/c1-9(10-5-3-2-4-6-10)16(18)19-11-7-12-14-15(20-14)13(8-11)17-12/h2-6,11-15,17H,1,7-8H2	UPWMWFSEBOFTNA-UHFFFAOYSA-N	C=C(c1ccccc1)C(=O)OC1CC2C3C(C(C1)N2)O3
NPC159823	WTVDRHSULHNSJV-KUHUBIRLSA-N	n.a.	n.a.	12306127	313.17	-1.932	1.249	1.543	4.0	0.0	38.77	2.0	4.0	InChI=1S/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,14H,5-6,8-9,11H2,1-3H3/p+1/t14-,19+/m1/s1	WTVDRHSULHNSJV-KUHUBIRLSA-N	C[NH+]1CCc2cc(c(c3c2[C@H]1C[C@]13C=CC(=O)CC1)OC)OC
NPC159825	JCDLXWAYWSJVTP-UHFFFAOYSA-N	n.a.	n.a.	102684	152.12	-2.286	2.064	2.335	1.0	0.0	17.07	2.0	1.0	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3	JCDLXWAYWSJVTP-UHFFFAOYSA-N	C=C(C)C1CCC(C)C1C=O
NPC159841	WANLLPADDCXPGO-VLOJFDMKSA-N	n.a.	n.a.	n.a.	598.34	-4.161	3.395	3.169	11.0	3.0	146.44	12.0	4.0	InChI=1S/C32H46N4O7/c1-4-20(2)28-32(41)36-17-9-8-11-25(36)31(40)33-23(10-6-5-7-12-26(37)27-19-43-27)29(38)34-24(30(39)35-28)18-21-13-15-22(42-3)16-14-21/h13-16,20,23-25,27-28H,4-12,17-19H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t20-,23-,24+,25-,27+,28+/m0/s1	WANLLPADDCXPGO-VLOJFDMKSA-N	CC[C@H](C)[C@@H]1C(=O)N2CCCC[C@H]2C(=N[C@@H](CCCCCC(=O)[C@H]2CO2)C(=N[C@H](Cc2ccc(cc2)OC)C(=N1)O)O)O
NPC159845	3-Heptanol	heptan-3-ol	CHEMBL452729	11520	116.12	-1.56	1.942	2.341	1.0	1.0	20.23	4.0	0.0	InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3	RZKSECIXORKHQS-UHFFFAOYSA-N	CCCCC(CC)O
NPC159849	WMPUYXKXOLCGPG-UHFFFAOYSA-N	n.a.	n.a.	10883926	402.11	-4.295	2.702	4.726	6.0	4.0	115.06	2.0	4.0	InChI=1S/C24H18O6/c1-10(17-11(2)21(27)13-6-4-8-15(25)19(13)23(17)29)18-12(3)22(28)14-7-5-9-16(26)20(14)24(18)30/h4-10,25-26H,1-3H3	WMPUYXKXOLCGPG-UHFFFAOYSA-N	CC(C1=C(C)C(=O)c2cccc(c2C1=O)O)C1=C(C)C(=O)c2cccc(c2C1=O)O
NPC159850	XFUPYBHPEVBTJS-RMQQREDJSA-N	n.a.	n.a.	44445427	364.15	-2.555	1.46	0.922	7.0	1.0	94.59	3.0	5.0	InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/t12-,13+,14?,15+,18?,19?/m1/s1	XFUPYBHPEVBTJS-RMQQREDJSA-N	CC(C)C(=O)O[C@H]1CC23C(CCC(=C[C@@H]4[C@@H]1C(=C)C(=O)O4)COC2O)O3
NPC159851	WCKRDHRSYRZRAX-OAHLLOKOSA-N	n.a.	n.a.	n.a.	390.17	-2.925	1.411	1.601	7.0	4.0	116.45	10.0	2.0	InChI=1S/C21H26O7/c1-27-19-10-13(5-8-17(19)24)3-6-15(22)12-16(23)7-4-14-9-18(25)21(26)20(11-14)28-2/h5,8-11,15,22,24-26H,3-4,6-7,12H2,1-2H3/t15-/m1/s1	WCKRDHRSYRZRAX-OAHLLOKOSA-N	COc1cc(CC[C@H](CC(=O)CCc2cc(c(c(c2)OC)O)O)O)ccc1O
NPC159854	YYZUSRORWSJGET-UHFFFAOYSA-N	n.a.	n.a.	7799	594.16	-4.149	-0.344	-0.346	15.0	10.0	260.2	6.0	5.0	InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3	YYZUSRORWSJGET-UHFFFAOYSA-N	CCCCCCCC(=O)OCC
NPC159855	2,6-Dihydroxyxanthone	2,6-dihydroxyxanthen-9-one	CHEMBL3357570	14408256	228.04	-3.462	2.508	2.599	4.0	2.0	70.67	0.0	3.0	InChI=1S/C13H8O4/c14-7-2-4-11-10(5-7)13(16)9-3-1-8(15)6-12(9)17-11/h1-6,14-15H	UHFHFHSHVGUMIQ-UHFFFAOYSA-N	Oc1ccc2c(c1)c(=O)c1c(o2)cc(cc1)O
NPC159858	OMLUZGAUTCIZLU-UHFFFAOYSA-N	n.a.	n.a.	137722	136.13	-4.257	3.572	4.336	0.0	0.0	0.0	5.0	0.0	InChI=1S/C10H16/c1-3-5-7-9-10-8-6-4-2/h1,5,7H,4,6,8-10H2,2H3	OMLUZGAUTCIZLU-UHFFFAOYSA-N	C#CC=CCCCCCC
NPC159863	QWJKEQVWXSYDJA-VOQCIKJUSA-N	n.a.	n.a.	51548332	194.08	-0.125	-2.129	-1.707	6.0	4.0	99.38	2.0	1.0	InChI=1S/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1	QWJKEQVWXSYDJA-VOQCIKJUSA-N	COC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O)O1)O)O)O
NPC159864	UYMHDKPGFDYSRZ-UHFFFAOYSA-N	n.a.	n.a.	15478917	230.13	-3.325	2.236	2.834	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H18O2/c1-8(2)11-5-12-9(3)15(17)7-13(12)10(4)14(16)6-11/h11H,1,5-7H2,2-4H3	UYMHDKPGFDYSRZ-UHFFFAOYSA-N	C=C(C)C1CC2=C(C)C(=O)CC2=C(C)C(=O)C1
NPC159866	2,3,4,5-Tetrabromo-6-(2,4-Dibromophenoxy)Phenol	2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)phenol	CHEMBL362761	9986835	653.53	-8.387	2.814	6.743	2.0	1.0	29.46	2.0	2.0	InChI=1S/C12H4Br6O2/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3,19H	LDMKXEGTHGJWLG-UHFFFAOYSA-N	Brc1ccc(c(c1)Br)Oc1c(O)c(Br)c(c(c1Br)Br)Br
NPC159869	FSNITHOUQGJHTR-ZDUSSCGKSA-N	n.a.	n.a.	174861	284.1	-4.514	1.847	2.507	4.0	0.0	52.6	4.0	2.0	InChI=1S/C17H16O4/c1-4-13(11-5-7-12(20-2)8-6-11)14-9-16(19)17(21-3)10-15(14)18/h4-10,13H,1H2,2-3H3/t13-/m0/s1	FSNITHOUQGJHTR-ZDUSSCGKSA-N	C=C[C@@H](c1ccc(cc1)OC)C1=CC(=O)C(=CC1=O)OC
NPC15987	Noracronycine	6-hydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one	CHEMBL509922	5320199	307.12	-4.142	3.44	4.065	4.0	1.0	51.46	0.0	4.0	InChI=1S/C19H17NO3/c1-19(2)9-8-12-15(23-19)10-14(21)16-17(12)20(3)13-7-5-4-6-11(13)18(16)22/h4-10,21H,1-3H3/p-1	CBXBWBNEFPNSDO-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc(c3c2n(C)c2ccccc2c3=O)[O-])O1
NPC159876	Sagittine B	(2R,3R,4R,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol	CHEMBL482046	11647447	420.29	-4.389	3.578	4.748	5.0	3.0	79.15	5.0	4.0	InChI=1S/C25H40O5/c1-5-23(2)11-12-25(4)16(13-23)8-9-17-18(25)7-6-10-24(17,3)15-29-22-21(28)20(27)19(14-26)30-22/h5,9,16,18-22,26-28H,1,6-8,10-15H2,2-4H3/t16-,18-,19-,20-,21+,22+,23-,24+,25-/m0/s1	VNFVCQOGUQDMEA-RGIBMUORSA-N	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@]1(C)CCC[C@H]2C1=CC[C@@H]1[C@]2(C)CC[C@](C1)(C)C=C
NPC159880	YFTZOOKESGCQMT-UHFFFAOYSA-N	n.a.	n.a.	5321463	390.13	-3.208	1.803	1.984	8.0	4.0	125.68	8.0	3.0	InChI=1S/C20H22O8/c1-26-16-6-3-11(7-17(16)27-2)9-20(25)13(18(20)23)10-28-19(24)12-4-5-14(21)15(22)8-12/h3-8,13,18,21-23,25H,9-10H2,1-2H3	YFTZOOKESGCQMT-UHFFFAOYSA-N	COc1ccc(cc1OC)CC1(C(COC(=O)c2ccc(c(c2)O)O)C1O)O
NPC159899	KAKHKTCZSFQJKF-KOQIAMCDSA-N	n.a.	n.a.	636632	354.22	-4.297	3.892	4.491	3.0	2.0	49.69	7.0	2.0	InChI=1S/C27H28O15/c1-36-13-5-9(3-4-12(13)29)17(30)10-6-27(42-24(10)35)16-15(21-22(27)40-21)11(23(34)37-2)8-38-25(16)41-26-20(33)19(32)18(31)14(7-28)39-26/h3-6,8,14-16,18-22,25-26,28-29,31-33H,7H2,1-2H3/t14-,15-,16+,18+,19+,20+,21-,22-,25-,26-,27-/m0/s1	KAKHKTCZSFQJKF-KOQIAMCDSA-N	COc1cc(ccc1O)C(=O)C1=C[C@@]2([C@@H]3[C@H](C(=CO[C@H]3O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](CO)O3)O)O)O)C(=O)OC)[C@H]3[C@@H]2O3)OC1=O
NPC159900	Formic Acid	hydron;formate	CHEMBL116736	18971002;284	46.01	0.891	-0.876	-0.581	2.0	1.0	37.3	0.0	0.0	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)	BDAGIHXWWSANSR-UHFFFAOYSA-N	OC=O
NPC159907	BBWMTEYXFFWPIF-CJBMEHDJSA-N	n.a.	n.a.	6506063	306.26	-3.034	3.512	6.435	2.0	1.0	37.3	15.0	0.0	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H,21,22)/b15-14+,17-16+,19-18+	BBWMTEYXFFWPIF-CJBMEHDJSA-N	CCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)O
NPC159913	YKDNTEQLKGYZHT-HTCCRONFSA-N	n.a.	n.a.	442690	786.09	-2.699	0.817	1.548	22.0	13.0	377.42	6.0	6.0	InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1	YKDNTEQLKGYZHT-HTCCRONFSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3-c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)OC([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)O
NPC159916	OGNZVIKZDOKDLK-SYTKJHMZSA-N	n.a.	CHEMBL3588937	n.a.	306.15	-3.872	2.905	2.945	5.0	0.0	61.83	9.0	1.0	InChI=1S/C17H22O5/c1-5-12(2)17(19)22-15-9-8-14(11-16(15)20-4)7-6-10-21-13(3)18/h6-9,11-12H,5,10H2,1-4H3/b7-6+/t12-/m0/s1	OGNZVIKZDOKDLK-SYTKJHMZSA-N	CC[C@@H](C(=O)Oc1ccc(cc1OC)/C=C/COC(=O)C)C
NPC159927	CEDMQMOWXVWXRM-BBOBSANJSA-N	n.a.	CHEMBL2332199	71664727	512.24	-4.918	3.345	3.972	8.0	0.0	109.11	6.0	5.0	InChI=1S/C29H36O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10-11,14,18-21,25-26H,7,9,12-13H2,1-6H3/t18-,19+,20+,21+,25+,26-,28-,29-/m1/s1	CEDMQMOWXVWXRM-BBOBSANJSA-N	CC(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O
NPC159938	RILAGXHYBRNHMH-SRWWVFQWSA-N	n.a.	n.a.	11024959	366.24	-2.461	2.315	2.195	5.0	2.0	75.99	4.0	4.0	InChI=1S/C21H34O5/c1-14(22)25-13-21(23)12-20-10-7-16-18(2,8-4-9-19(16,3)26-24)17(20)6-5-15(21)11-20/h15-17,23-24H,4-13H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1	RILAGXHYBRNHMH-SRWWVFQWSA-N	CC(=O)OC[C@@]1(C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)OO)[C@@H]3CC[C@@H]1C2)O
NPC159952	PQPRTPXWQQQKJC-UHFFFAOYSA-N	n.a.	n.a.	73450242	396.19	-6.149	3.917	5.935	5.0	0.0	65.74	6.0	3.0	InChI=1S/C18H26O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14H,2-5,9,11,13,15H2,1H3,(H,21,22)	PQPRTPXWQQQKJC-UHFFFAOYSA-N	CCC(=O)C=CC=CC=CC(=O)CCCCCCCC(=O)O
NPC159958	NEFYSBQJYCICOG-ZKNOHISQSA-N	n.a.	n.a.	n.a.	520.3	-3.423	0.69	1.901	8.0	5.0	144.52	4.0	5.0	InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17+,19+,21-,22+,23+,24-,26-,27-,28-,29+/m1/s1	NEFYSBQJYCICOG-ZKNOHISQSA-N	C[C@@H]1[C@@H](C[C@H]([C@@](C)([C@H]2CC[C@@]3(C4=CC(=O)[C@@H]5C[C@H]([C@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O)O)O)O)[C@H](C)OC1=O
NPC15996	LEXVBVVQWQXNHX-RXBKLAQBSA-N	n.a.	n.a.	n.a.	484.28	-4.918	3.113	3.756	6.0	1.0	89.9	3.0	5.0	InChI=1S/C29H40O6/c1-8-25(3)11-9-12-26(4)18(25)10-13-27(5)19(26)15-21(34-16(2)30)28(6)20(27)14-17(31)22-23(28)24(32)35-29(22,7)33/h14,18-19,21,33H,8-13,15H2,1-7H3/t18-,19+,21-,25-,26-,27+,28+,29+/m0/s1	LEXVBVVQWQXNHX-RXBKLAQBSA-N	CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H]([C@@]2(C)C1=CC(=O)C1=C2C(=O)O[C@@]1(C)O)OC(=O)C
NPC159963	Lochnericine	n.a.	CHEMBL2011514	11382599	352.18	-4.086	2.057	2.089	5.0	0.0	54.43	3.0	6.0	InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1	AUVZFRDLRJQTQF-KXEYLTKFSA-N	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1CN2CC4)cccc3
NPC159966	QYMFCLDONOXYGG-UHFFFAOYSA-N	n.a.	n.a.	n.a.	482.17	-6.871	3.99	6.116	6.0	3.0	88.38	4.0	6.0	InChI=1S/C30H26O6/c1-34-26-14-20(32)12-18-4-3-17-13-21(7-10-22(17)28(18)26)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)27(35-2)15-25(30)33/h6-7,9-15,31-33H,3-5,8H2,1-2H3	QYMFCLDONOXYGG-UHFFFAOYSA-N	COc1cc(cc2CCc3cc(ccc3-c12)Oc1c2CCc3cc(ccc3-c2c(cc1O)OC)O)O
NPC159967	YXFDTUKUWNQPFV-QMMMGPOBSA-N	n.a.	n.a.	45085637	142.14	-2.585	3.513	2.714	1.0	0.0	17.07	4.0	0.0	InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3/t8-/m0/s1	YXFDTUKUWNQPFV-QMMMGPOBSA-N	CC(C)C[C@H](C)CC(=O)C
NPC15998	OIHAASBKFLBOND-OUMVFDBLSA-N	n.a.	n.a.	86278342	896.4	-2.577	0.304	0.674	19.0	9.0	313.57	10.0	7.0	InChI=1S/C44H64O19/c1-18(46)59-24-16-39(2,38(57)58)15-20-19-14-21(47)33-41(4)10-9-23(42(5,17-45)22(41)8-11-44(33,7)43(19,6)13-12-40(20,24)3)60-37-32(28(51)27(50)31(62-37)35(55)56)63-36-29(52)25(48)26(49)30(61-36)34(53)54/h14,20,22-33,36-37,45,48-52H,8-13,15-17H2,1-7H3,(H,53,54)(H,55,56)(H,57,58)/t20-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,36-,37+,39+,40+,41-,42+,43+,44+/m0/s1	OIHAASBKFLBOND-OUMVFDBLSA-N	CC(=O)O[C@@H]1C[C@@](C)(C[C@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)C(=O)O
NPC159981	CBZYUWGJNYOKHT-HPIISDRLSA-N	n.a.	n.a.	n.a.	640.2	-1.729	-0.236	-0.26	16.0	10.0	265.52	12.0	4.0	InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29-/m1/s1	CBZYUWGJNYOKHT-HPIISDRLSA-N	c1cc(c(cc1/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](OCCc2ccc(c(c2)O)O)O1)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC15999	ICFXJOAKQGDRCT-QCCULKMESA-N	n.a.	n.a.	n.a.	428.37	-6.204	6.304	6.646	2.0	1.0	37.3	6.0	4.0	InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24-,25+,27-,28+,29-/m1/s1	ICFXJOAKQGDRCT-QCCULKMESA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=CC3=O)O)C(C)C
NPC159990	UYSGEBBKGQJGGS-VFBRRWPOSA-N	n.a.	n.a.	n.a.	252.28	-7.119	5.076	8.443	0.0	0.0	0.0	10.0	1.0	InChI=1S/C31H48O5/c1-18-10-13-31(25(32)33)15-14-28(5)19(23(31)30(18,7)34)8-9-22-27(4)16-20-24(36-17-35-20)26(2,3)21(27)11-12-29(22,28)6/h8,18,20-24,34H,9-17H2,1-7H3,(H,32,33)/t18-,20-,21+,22-,23-,24-,27+,28-,29-,30-,31+/m1/s1	UYSGEBBKGQJGGS-VFBRRWPOSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]6[C@H](C(C)(C)[C@@H]5CC[C@@]34C)OCO6)[C@@H]2[C@]1(C)O)C(=O)O
NPC159993	CRQDVOOXGMAUAP-WSRXYXLGSA-N	n.a.	n.a.	53297351	426.17	-4.091	2.798	4.165	7.0	0.0	92.04	7.0	3.0	InChI=1S/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3/b14-7+/t21-,22?/m1/s1	CRQDVOOXGMAUAP-WSRXYXLGSA-N	C/C=C(\C)/C(=O)OC(C)(C)C1[C@@H](c2c(ccc3ccc(=O)oc23)O1)OC(=O)C=C(C)C
NPC160	GHGKPLPBPGYSOO-ZQGXPTOOSA-N	n.a.	n.a.	6324940	412.37	-6.841	5.448	6.992	1.0	1.0	20.23	6.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20?,21-,23-,24-,25?,26?,27?,28-,29+/m0/s1	GHGKPLPBPGYSOO-ZQGXPTOOSA-N	CC[C@@H](CCC(C)C1CCC2[C@@H]3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)O)C(=C)C
NPC160015	Ebenfuran Iv	4-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde	CHEMBL578015	25157566	382.14	-4.381	3.558	5.264	6.0	2.0	89.13	6.0	3.0	InChI=1S/C22H22O6/c1-12(2)5-7-14-18(27-4)10-19-20(21(14)25)16(11-23)22(28-19)15-8-6-13(24)9-17(15)26-3/h5-6,8-11,24-25H,7H2,1-4H3	SQWIGJZIQFBGQM-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c(C=O)c(c3ccc(cc3OC)O)o2)c1O)OC)C
NPC160023	VQIXTEBDQIBFTP-TXJORZTCSA-N	n.a.	n.a.	101093084	440.2	-3.401	0.112	1.163	9.0	5.0	153.75	3.0	6.0	InChI=1S/C22H32O9/c1-10(2)20(27)14(30-12(4)23)21(28)15(5)9-19(26)16(20,6)22(21,29)18(31-19)7-11(3)13(24)8-17(15,18)25/h10-11,14,25-29H,7-9H2,1-6H3/t11-,14-,15+,16+,17+,18-,19+,20-,21-,22+/m1/s1	VQIXTEBDQIBFTP-TXJORZTCSA-N	CC(C)[C@]1([C@H]([C@]2([C@@]3(C)C[C@]4([C@]1(C)[C@@]2([C@]1(C[C@@H](C)C(=O)C[C@]31O)O4)O)O)O)OC(=O)C)O
NPC160026	QWIMQWJUSBZQGZ-QDLKWKHRSA-N	n.a.	n.a.	102594773	996.23	-4.331	1.239	2.486	22.0	16.0	379.06	6.0	11.0	InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2/t31-,32+,39?,40+,41+,42-,43-,44-,45-,48-,49+,50+/m1/s1	QWIMQWJUSBZQGZ-QDLKWKHRSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(c(C3c4c(cc5c([C@@H]6c7c(cc(cc7O[C@](c7ccc(c(c7)O)O)([C@@H]6O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O5)O)O)c4O[C@H](c4ccc(c(c4)O)O)[C@@H]3O)O)c2O1)O)O)O)O)O
NPC160033	AOOCSKCGZYCEJX-NRWUCQMLSA-N	n.a.	n.a.	160543	260.15	-0.481	0.838	0.481	4.0	1.0	45.47	0.0	4.0	InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12+,14-/m1/s1	AOOCSKCGZYCEJX-NRWUCQMLSA-N	c1cc2[C@@H]3C[C@H](Cn2c(=O)c1)[C@H]1C[C@H](CCN1C3)O
NPC160044	RFVYBMNZVXGEKS-OCCSQVGLSA-N	n.a.	n.a.	21670044	266.12	-2.804	-0.031	0.608	5.0	4.0	97.99	3.0	2.0	InChI=1S/C14H18O5/c1-7-9(3-4-15)8(6-16)5-10-11(7)13(18)14(2,19)12(10)17/h5,12,15-17,19H,3-4,6H2,1-2H3/t12-,14+/m1/s1	RFVYBMNZVXGEKS-OCCSQVGLSA-N	Cc1c(CCO)c(cc2c1C(=O)[C@](C)([C@@H]2O)O)CO
NPC160054	VJTWSKCJCLFTAS-KSRKXBKDSA-N	n.a.	n.a.	n.a.	830.28	-2.268	-0.39	-0.475	21.0	11.0	322.67	17.0	5.0	InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)42)9-10-52-37-34(58-36-31(49)29(47)27(45)23(14-39)54-36)33(57-35-30(48)28(46)26(44)22(13-38)53-35)32(24(15-40)55-37)56-25(43)8-5-16-3-6-18(41)21(12-16)51-2/h3-8,11-12,22-24,26-42,44-49H,9-10,13-15H2,1-2H3/t22-,23-,24-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-/m1/s1	VJTWSKCJCLFTAS-KSRKXBKDSA-N	COc1ccc(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)OC(=O)C=Cc2ccc(c(c2)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)cc1O
NPC160056	Combretanone G	n.a.	CHEMBL1689266	51041526	470.38	-5.597	5.069	6.079	3.0	1.0	46.53	5.0	5.0	InChI=1S/C31H50O3/c1-20(10-9-13-26(2,3)34-8)21-11-14-29(7)25-22(32)18-23-27(4,5)24(33)12-15-30(23)19-31(25,30)17-16-28(21,29)6/h9,13,20-23,25,32H,10-12,14-19H2,1-8H3/b13-9+/t20-,21-,22+,23+,25+,28-,29+,30-,31+/m1/s1	PSQJXRKLAZZNHC-OLKLHFONSA-N	COC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2[C@@H](O)C[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)(C)C
NPC160065	XYWMVQVOXQGCCB-BKPULDITSA-N	n.a.	n.a.	n.a.	667.34	-4.518	1.605	2.842	11.0	1.0	145.74	12.0	5.0	InChI=1S/C37H49NO10/c1-19-26(42)18-25-30(45-21(3)39)37-20(2)27(48-33(44)29(43)28(38(9)10)24-14-12-11-13-15-24)16-17-35(37,8)31(46-22(4)40)32(47-23(5)41)36(19,37)34(25,6)7/h11-15,19,25,27-32,43H,2,16-18H2,1,3-10H3/t19-,25+,27+,28-,29-,30-,31+,32+,35+,36-,37-/m1/s1	XYWMVQVOXQGCCB-BKPULDITSA-N	C[C@@H]1C(=O)C[C@H]2[C@H]([C@]34C(=C)[C@H](CC[C@@]3(C)[C@H]([C@@H]([C@@]14C2(C)C)OC(=O)C)OC(=O)C)OC(=O)[C@@H]([C@@H](c1ccccc1)N(C)C)O)OC(=O)C
NPC160066	Neodysiherbaine A	(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid	CHEMBL221868	11460505	291.1	-0.989	-1.02	-3.057	9.0	6.0	159.54	4.0	2.0	InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1	NRTJEXLNSCGBJU-FQYLSUDWSA-N	OC(=O)[C@H](C[C@@]1(C[C@@H]2[C@H](O1)[C@H](O)[C@@H](CO2)O)C(=O)O)N
NPC160075	WZFZRXGNVSHCOI-LEAGNCFPSA-N	n.a.	n.a.	5315613	357.16	-3.501	2.612	2.587	6.0	0.0	57.23	3.0	5.0	InChI=1S/C20H23NO5/c1-12(22)26-19-17(23-2)10-20-5-3-6-21(20)7-4-13-8-15-16(25-11-24-15)9-14(13)18(19)20/h8-10,18-19H,3-7,11H2,1-2H3/t18-,19-,20?/m1/s1	WZFZRXGNVSHCOI-LEAGNCFPSA-N	CC(=O)O[C@@H]1C(=CC23CCCN3CCc3cc4c(cc3[C@H]12)OCO4)OC
NPC16008	UIDGLYUNOUKLBM-ZLADREHTSA-N	n.a.	n.a.	5487249	624.17	-3.534	-0.128	0.449	16.0	9.0	258.43	7.0	5.0	InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1	UIDGLYUNOUKLBM-ZLADREHTSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)OC)O)O)O)O)O)O)O1)O)O)O
NPC16009	BCJMNZRQJAVDLD-APNODFILSA-N	n.a.	n.a.	118701601	351.17	-1.668	0.924	1.249	7.0	2.0	96.3	1.0	3.0	InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14?,15?,18-/m1/s1	BCJMNZRQJAVDLD-APNODFILSA-N	C/C=C\1/C[C@@H](C)[C@](CO)(C(=O)OCC2=CCN3CCC(C23)OC1=O)O
NPC160100	Heliparvifoline	n.a.	CHEMBL455007	n.a.	245.07	-3.298	2.837	2.556	5.0	1.0	64.72	2.0	3.0	InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3	LJKPBWHZRNQEMO-UHFFFAOYSA-N	COc1c2ccc(c(c2nc2c1cco2)OC)O
NPC160105	Segetalin B	(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone	CHEMBL386632	10345235	484.24	-3.246	1.17	0.538	11.0	6.0	161.29	3.0	3.0	InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1	VBQDUSUKSGAFMN-OACKDKIBSA-N	CC(C)[C@H]1C(=N[C@@H](C)C(=N[C@@H](Cc2c[nH]c3ccccc23)C(=N[C@@H](C)C(=NCC(=N1)O)O)O)O)O
NPC160110	FVOYNDPUIIJRIA-SPLOXXLWSA-N	n.a.	n.a.	n.a.	358.18	-4.325	2.877	3.24	5.0	1.0	64.99	8.0	2.0	InChI=1S/C21H26O5/c1-6-7-16-13-21(26-5,20(25-4)12-18(16)23)14(2)10-15-8-9-17(22)19(11-15)24-3/h6,8-9,11-14,22H,1,7,10H2,2-5H3/t14-,21-/m1/s1	FVOYNDPUIIJRIA-SPLOXXLWSA-N	C=CCC1=C[C@@]([C@H](C)Cc2ccc(c(c2)OC)O)(C(=CC1=O)OC)OC
NPC160113	DTINADCHYFZWSG-BUVDGYSPSA-N	n.a.	CHEMBL592603	46229075	576.25	-5.197	3.791	4.001	10.0	0.0	96.0	9.0	7.0	InChI=1S/C32H36N2O8/c1-7-18-16-34-26-14-21(18)30(29(36)40-6,17-41-28(35)19-8-11-24(38-4)25(12-19)39-5)31-15-27(34)42-32(26,31)33(2)23-10-9-20(37-3)13-22(23)31/h7-13,21,26-27H,14-17H2,1-6H3/b18-7-/t21-,26-,27-,30-,31-,32-/m0/s1	DTINADCHYFZWSG-BUVDGYSPSA-N	COc1ccc2c(c1)[C@@]13C[C@@H]4O[C@@]3(N2C)[C@H]2N4C/C(=C/C)/[C@@H]([C@@]1(COC(=O)c1ccc(c(c1)OC)OC)C(=O)OC)C2
NPC160116	KCVFVYXSNLKEHU-UIJGDLPGSA-N	n.a.	n.a.	5315509	564.22	-3.821	0.117	0.871	12.0	3.0	182.96	6.0	5.0	InChI=1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7+/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1	KCVFVYXSNLKEHU-UIJGDLPGSA-N	C/C(=C\C(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)CC(=O)C(=C(C)[C@@H]2C[C@H]3OC1=O)O)O)O)C(=O)OC)/C(C)(C)O
NPC160117	JSILRCIAUYHSMM-UHNHAYRVSA-N	n.a.	n.a.	n.a.	516.38	-4.898	4.039	4.626	5.0	2.0	83.83	7.0	4.0	InChI=1S/C22H32O7/c1-13-15-6-9-20(3,28-19(13)26)16(24)7-10-22(5)18(27-14(2)23)8-11-21(4,29-22)17(25)12-15/h15,17-18,25H,1,6-12H2,2-5H3/t15-,17+,18+,20-,21-,22+/m1/s1	JSILRCIAUYHSMM-UHNHAYRVSA-N	C=C1[C@@H]2CC[C@](C)(C(=O)CC[C@@]3(C)[C@H](CC[C@](C)([C@H](C2)O)O3)OC(=O)C)OC1=O
NPC160122	ZMIQNSSHYBJKIL-UHFFFAOYSA-N	n.a.	n.a.	558173	218.17	-3.598	2.6	3.437	1.0	0.0	17.07	4.0	1.0	InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3	ZMIQNSSHYBJKIL-UHFFFAOYSA-N	CC(=CC(=O)CC(C)C1=CC=C(C)CC1)C
NPC160125	BXNJHAXVSOCGBA-JVVVGQRLSA-N	n.a.	n.a.	5462124	211.11	-2.777	2.765	2.888	3.0	1.0	37.91	1.0	3.0	InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3/i2-1	BXNJHAXVSOCGBA-JVVVGQRLSA-N	Cc1c2c(ccn1)c1ccc(cc1[nH]2)O[11CH3]
NPC160127	Lonijaposide S	(2S,3R,4S)-4-[(Z)-2-[1-[(1R)-1-carboxy-2-phenylethyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate	CHEMBL3092666	76328126	583.21	-1.407	-0.683	0.252	12.0	5.0	189.92	11.0	4.0	InChI=1S/C30H33NO11/c1-2-19-20(11-10-18-9-6-12-31(14-18)22(28(38)39)13-17-7-4-3-5-8-17)21(27(36)37)16-40-29(19)42-30-26(35)25(34)24(33)23(15-32)41-30/h2-12,14,16,19-20,22-26,29-30,32-35H,1,13,15H2,(H-,36,37,38,39)/b11-10-/t19-,20+,22-,23-,24-,25+,26-,29+,30+/m1/s1	NESGKYFUGBYZKP-QZWCVIIJSA-N	C=C[C@@H]1[C@H](/C=C\c2ccc[n+](c2)[C@H](Cc2ccccc2)C(=O)[O-])C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC160138	UAUBCCRPWFJTQA-OPOAMCISSA-N	n.a.	CHEMBL469683	24970925	344.16	-4.001	2.174	2.645	5.0	2.0	79.9	0.0	3.0	InChI=1S/C20H24O5/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1	UAUBCCRPWFJTQA-OPOAMCISSA-N	C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CC[C@](/C=C/CC2=C[C@@H](C1)OC2=O)(C)O
NPC160148	JTBGJQZJEYVBJZ-GRFRUCBCSA-N	n.a.	n.a.	195563	472.36	-4.289	4.05	4.93	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21-,22+,23-,26-,27-,28+,29-,30-/m1/s1	JTBGJQZJEYVBJZ-GRFRUCBCSA-N	CC1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@](C)(C[C@H]([C@]5(C)CC[C@@]34C)O)C(=O)O)[C@@]2(C)CC[C@@H]1O
NPC160156	(2R,3R)-(+)-Glucodistylin	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one	CHEMBL2332678	14187089	466.11	-3.142	0.001	-0.326	12.0	8.0	206.6	4.0	4.0	InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19-,20+,21+/m1/s1	FVQOMEDMFUMIMO-UTZHSPHRSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC160159	URVDQZDQPQVIGE-FKKLRAJBSA-N	n.a.	n.a.	46878346	493.23	-3.091	0.648	1.725	10.0	7.0	172.7	4.0	7.0	InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-9-26-10-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)6-8-20(18,24)29/h7,9-10,12-13,15,17,26-27,29-33H,6,8,11H2,1-5H3/t13-,15+,17+,18?,19-,20-,21+,22+,23+,24+,25+/m0/s1	URVDQZDQPQVIGE-FKKLRAJBSA-N	CC(C)[C@]1([C@H]([C@]2(C3(C)C[C@@]4([C@]1(C)[C@@]2([C@]1([C@@H]([C@@H](C)CC[C@]31O)O)O4)O)O)O)OC(=O)c1cc[nH]c1)O
NPC160165	ZMELGIPFIBWPHX-ZCIPGPJXSA-N	n.a.	n.a.	101514480	259.11	-0.302	-1.769	-1.078	7.0	4.0	123.17	4.0	1.0	InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2+/t7-,8-,9+,10-,11-/m1/s1	ZMELGIPFIBWPHX-ZCIPGPJXSA-N	C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/C#N
NPC16017	PYRGOWFQJKEJMV-JYRKZWEQSA-N	n.a.	n.a.	n.a.	326.19	-4.919	3.374	3.724	3.0	0.0	43.37	2.0	4.0	InChI=1S/C21H26O3/c1-13(22)24-15-4-5-16-14(12-15)8-10-20(2)17(16)9-11-21(3)18(20)6-7-19(21)23/h4-5,12,17-18H,6-11H2,1-3H3/t17-,18+,20-,21+/m1/s1	PYRGOWFQJKEJMV-JYRKZWEQSA-N	CC(=O)Oc1ccc2c(CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H]3CCC2=O)c1
NPC160170	IUCHKMAZAWJNBJ-SKAGHIOJSA-N	n.a.	n.a.	56940675	632.39	-3.466	4.232	5.124	9.0	5.0	153.75	4.0	6.0	InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24?,25-,26-,27?,29+,33-,34+,35+,36-/m0/s1	IUCHKMAZAWJNBJ-SKAGHIOJSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@H](C([C@@H](C(C(=O)O)O3)O)O)O)[C@@H]2C1)C(=O)O
NPC160176	CTEWBRLWRVXKPE-QQXOVPSNSA-N	n.a.	n.a.	n.a.	464.13	-2.339	-0.215	0.303	11.0	6.0	175.37	5.0	4.0	InChI=1S/C22H24O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18-25,27-29H,8H2,1H3/t14-,16-,18+,19+,20-,21-,22-/m1/s1	CTEWBRLWRVXKPE-QQXOVPSNSA-N	COc1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)[C@@H]([C@@H](c1ccc(cc1)O)O2)O
NPC160179	4-Hydroxybenzamide	4-hydroxybenzamide	CHEMBL123617	65052	137.05	-1.31	0.282	0.132	3.0	3.0	63.32	1.0	1.0	InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)	QXSAKPUBHTZHKW-UHFFFAOYSA-N	NC(=O)c1ccc(cc1)O
NPC160185	APQILVUKFNLFHA-XYHYBEPMSA-N	n.a.	n.a.	n.a.	396.32	-6.263	4.109	6.983	4.0	2.0	66.76	18.0	1.0	InChI=1S/C25H32O8/c1-6-24(4,31)12-11-18(26)25(5,32)22(30)33-14-23(2,3)13-17-19(27)15-9-7-8-10-16(15)20(28)21(17)29/h6-10,18,26,29,31-32H,1,11-14H2,2-5H3/t18-,24-,25+/m1/s1	APQILVUKFNLFHA-XYHYBEPMSA-N	C=C[C@](C)(CC[C@H]([C@@](C)(C(=O)OCC(C)(C)CC1=C(C(=O)c2ccccc2C1=O)O)O)O)O
NPC160193	6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinoline	6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline	CHEMBL1196025	27694	207.13	-1.807	1.579	1.655	3.0	0.0	21.7	2.0	2.0	InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3	TXPPKWZEHFNZOE-UHFFFAOYSA-N	CN1CCc2cc(c(cc2C1)OC)OC
NPC160196	Lespecyrtin E3	n.a.	CHEMBL563180	25208431	474.24	-2.284	5.286	8.338	5.0	2.0	68.15	4.0	5.0	InChI=1S/C30H34O5/c1-16(2)7-9-18-13-21-24(14-23(18)31)33-15-22-25-19-11-12-30(5,6)35-29(19)26(32)20(10-8-17(3)4)28(25)34-27(21)22/h7-8,11-14,22,27,31-32H,9-10,15H2,1-6H3/t22-,27-/m0/s1	AJYSQFRTOQQIHC-CUNXSJBXSA-N	CC(=CCc1cc2c(cc1O)OC[C@H]1c3c4C=CC(C)(C)Oc4c(c(CC=C(C)C)c3O[C@@H]21)O)C
NPC160203	HOIUWXWVVKJHSD-WQPGSDOWSA-N	n.a.	n.a.	52951191	392.22	-2.958	1.257	2.696	6.0	1.0	82.06	2.0	4.0	InChI=1S/C22H32O6/c1-13-16(24)17(25)18-19(3,4)15(27-14(2)23)6-7-20(18,5)22(13)9-8-21(28-22)10-11-26-12-21/h10-11,13,15-16,18,24H,6-9,12H2,1-5H3/t13-,15-,16-,18+,20+,21+,22-/m1/s1	HOIUWXWVVKJHSD-WQPGSDOWSA-N	C[C@@H]1[C@H](C(=O)[C@H]2C(C)(C)[C@@H](CC[C@]2(C)[C@]21CC[C@@]1(C=COC1)O2)OC(=O)C)O
NPC160204	SMKUDZVEVLDBSV-UHFFFAOYSA-N	n.a.	n.a.	11278036	388.12	-4.273	1.32	1.544	8.0	1.0	100.52	3.0	5.0	InChI=1S/C16H14O6/c1-7-4-11(21-3)14(18)15-12(7)9-5-8(20-2)6-10(17)13(9)16(19)22-15/h4-6,17-18H,1-3H3	SMKUDZVEVLDBSV-UHFFFAOYSA-N	Cc1cc(c(c2c1c1cc(cc(c1c(=O)o2)O)OC)O)OC
NPC160206	KRZBCHWVBQOTNZ-KZIMDKONSA-N	n.a.	n.a.	n.a.	516.13	-2.12	0.451	1.899	12.0	7.0	211.28	9.0	3.0	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20+,23+,25-	KRZBCHWVBQOTNZ-KZIMDKONSA-N	c1cc(c(cc1/C=C/C(=O)O[C@H]1C[C@](C[C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)(C(=O)O)O)O)O
NPC160207	IAJILQKETJEXLJ-RSJOWCBRSA-N	n.a.	n.a.	84740	194.04	-0.15	-1.799	-2.174	7.0	5.0	135.29	5.0	0.0	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1	IAJILQKETJEXLJ-RSJOWCBRSA-N	C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O
NPC160209	Isohelianol	3-[(3S,3aS,5aS,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol	CHEMBL463551	10455281	428.4	-6.864	5.743	8.158	1.0	1.0	20.23	7.0	3.0	InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3/t23-,25+,26-,27+,28+,29+,30-/m1/s1	PDGUDHUKTNJAMM-GSHMMLCQSA-N	CC(=CCC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CCC(=C(C)C)[C@@H](CCCO)[C@]3(C)CC[C@@]12C)C
NPC160232	MIWIEPRKDYJOAK-VIPLHTEESA-N	n.a.	n.a.	24764028	304.24	-5.178	3.945	4.981	2.0	1.0	32.76	0.0	3.0	InChI=1S/C20H32O2/c1-13-6-9-15-10-8-14(2)18(19(15,3)4)16(21)12-20(5)17(22-20)11-7-13/h15-17,21H,1,6-12H2,2-5H3/t15-,16-,17-,20+/m1/s1	MIWIEPRKDYJOAK-VIPLHTEESA-N	C=C1CC[C@@H]2CCC(=C([C@@H](C[C@@]3(C)[C@@H](CC1)O3)O)C2(C)C)C
NPC16024	1,3,4-Tri-O-Galloyl-Beta-D-Glucose	[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL225624	16066749	636.1	-2.051	0.405	0.945	18.0	11.0	310.66	10.0	4.0	InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)21(38)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1	YYJNEVBVNQOVIM-BTPAJHBMSA-N	OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O
NPC160240	UFUVJROSOIXJGR-IULGZIFLSA-N	n.a.	n.a.	5320692	496.36	-5.188	4.51	5.955	4.0	1.0	55.76	1.0	6.0	InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1	UFUVJROSOIXJGR-IULGZIFLSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@@H](c2c(ccc3ccc(=O)oc23)OC1(C)C)OC(=O)CC(C)C
NPC160248	DZLPJAVTYMEVKW-CGNMSBDBSA-N	n.a.	n.a.	16085808	1046.53	-3.107	1.015	1.093	22.0	13.0	346.06	14.0	9.0	InChI=1S/C50H84O25/c1-8-50(7,75-49-44(37(60)33(56)28(19-52)71-49)74-48-41(64)36(59)32(55)27(18-51)70-48)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)38(61)43(73-47-40(63)35(58)31(54)26(6)69-47)29(72-46)21-67-45-39(62)34(57)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12+,23-16+,24-15-/t25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+/m0/s1	DZLPJAVTYMEVKW-CGNMSBDBSA-N	C=C[C@](C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC160257	KFFCKOBAHMGTMW-UZAJXFTPSA-N	n.a.	n.a.	21722933	534.21	-4.132	1.752	1.192	11.0	4.0	145.53	8.0	5.0	InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25+,26+,27+/m0/s1	KFFCKOBAHMGTMW-UZAJXFTPSA-N	COc1ccc(cc1OC)[C@@H]1[C@H]2CO[C@H](c3ccc(c(c3)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@H]2CO1
NPC160261	22-Cyclohexyldocosan-1-Ol	22-cyclohexyldocosan-1-ol	CHEMBL1170320	49797775	408.43	-7.413	4.595	11.488	1.0	1.0	20.23	22.0	1.0	InChI=1S/C28H56O/c29-27-23-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20-24-28-25-21-19-22-26-28/h28-29H,1-27H2	ZVFNKSWJOWNILX-UHFFFAOYSA-N	C(CCCCCCCCCCCO)CCCCCCCCCCC1CCCCC1
NPC160283	Pterolinus C	5-[(2S,3S)-5,6-dimethoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol	CHEMBL1801600	53354910	316.13	-4.128	3.337	3.088	5.0	1.0	57.15	4.0	3.0	InChI=1S/C18H20O5/c1-10-12-8-16(21-3)17(22-4)9-15(12)23-18(10)11-5-6-14(20-2)13(19)7-11/h5-10,18-19H,1-4H3/t10-,18-/m0/s1	XZHWXGQZQLTSGY-YPMLDQLKSA-N	C[C@H]1c2cc(c(cc2O[C@@H]1c1ccc(c(c1)O)OC)OC)OC
NPC160294	Furan-3-Carbaldehyde	furan-3-carbaldehyde	CHEMBL2228160	10351	96.02	-1.33	1.068	0.762	2.0	0.0	30.21	1.0	1.0	InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H	AZVSIHIBYRHSLB-UHFFFAOYSA-N	O=Cc1cocc1
NPC160295	SASVNKPCTLROPQ-NRVXSKMLSA-N	n.a.	n.a.	14160031	456.14	-4.138	2.549	2.418	9.0	0.0	98.75	6.0	5.0	InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21+,22+/m0/s1	SASVNKPCTLROPQ-NRVXSKMLSA-N	CC(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@@H]1COC2=O)OCO3
NPC160298	Isolaureline	n.a.	CHEMBL389270	12311076	309.14	-3.862	2.875	3.728	4.0	0.0	30.93	1.0	5.0	InChI=1S/C19H19NO3/c1-20-6-5-11-9-16-19(23-10-22-16)18-14-4-3-13(21-2)7-12(14)8-15(20)17(11)18/h3-4,7,9,15H,5-6,8,10H2,1-2H3/t15-/m0/s1	GXFOBPWUVXXUIF-HNNXBMFYSA-N	COc1ccc2c(c1)C[C@H]1c3c2c2OCOc2cc3CCN1C
NPC16030	Ebractenoid F	(4bR,7R,8aR)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol	CHEMBL3234204	72793015	286.19	-4.331	3.326	4.597	2.0	2.0	40.46	1.0	3.0	InChI=1S/C19H26O2/c1-5-18(3)8-9-19(4)13(11-18)6-7-14-12(2)17(21)16(20)10-15(14)19/h5,10,13,20-21H,1,6-9,11H2,2-4H3/t13-,18-,19-/m1/s1	MKKOUGDVRDZEMO-UPRAQXHNSA-N	C=C[C@]1(C)CC[C@]2(C)[C@H](CCc3c(C)c(c(cc23)O)O)C1
NPC160308	YAEKQWMHIISSGS-KNOXWWKRSA-N	n.a.	n.a.	n.a.	330.26	-5.562	4.391	4.96	2.0	0.0	26.3	4.0	3.0	InChI=1S/C22H34O2/c1-6-20(3)13-10-18-17(14-20)8-9-19-21(4,15-24-16(2)23)11-7-12-22(18,19)5/h6,14,18-19H,1,7-13,15H2,2-5H3/t18-,19-,20-,21-,22+/m0/s1	YAEKQWMHIISSGS-KNOXWWKRSA-N	C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@H]1[C@@](C)(CCC[C@]21C)COC(=O)C
NPC160309	IAPHXJRHXBQDQJ-LOHAKXRJSA-N	n.a.	n.a.	23303	351.17	-2.628	1.339	1.758	7.0	1.0	88.6	0.0	4.0	InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10?,11?,13?,14?,17?,18-/m0/s1	IAPHXJRHXBQDQJ-LOHAKXRJSA-N	CC1C[C@]2(C(C)O2)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
NPC16031	Dopa	2-amino-3-(3,4-dihydroxyphenyl)propanoic acid	CHEMBL351042	836;58663891	197.07	-2.194	-0.173	-2.551	5.0	5.0	103.78	3.0	1.0	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)	WTDRDQBEARUVNC-UHFFFAOYSA-N	c1cc(c(cc1CC(C(=O)O)N)O)O
NPC160330	MPLRAUGZQHWRFR-KNOQFWTLSA-N	n.a.	n.a.	n.a.	172.15	-3.218	3.031	3.556	2.0	0.0	26.3	7.0	0.0	InChI=1S/C26H26O9/c1-12(27)33-11-20-18-6-15-7-21(31-4)23(34-13(2)28)8-16(15)25(20)17-9-22(32-5)24(35-14(3)29)10-19(17)26(18)30/h7-10,18,20,25H,6,11H2,1-5H3/t18-,20+,25-/m1/s1	MPLRAUGZQHWRFR-KNOQFWTLSA-N	CC(=O)OC[C@H]1[C@H]2Cc3cc(c(cc3[C@@H]1c1cc(c(cc1C2=O)OC(=O)C)OC)OC(=O)C)OC
NPC160332	OLSDAJRAVOVKLG-SSDOTTSWSA-N	n.a.	n.a.	13358352	168.04	-1.173	0.586	0.088	4.0	3.0	77.76	2.0	1.0	InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1	OLSDAJRAVOVKLG-SSDOTTSWSA-N	c1cc(cc(c1)O)[C@H](C(=O)O)O
NPC160339	1-(2,4-Dimethylphenyl)Ethanone	1-(2,4-dimethylphenyl)ethanone	CHEMBL541939	6985	148.09	-2.389	2.544	2.582	1.0	0.0	17.07	1.0	1.0	InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3	HSDSKVWQTONQBJ-UHFFFAOYSA-N	Cc1ccc(c(c1)C)C(=O)C
NPC160345	AQBDNVSAYLLLQP-YCAYXCTESA-N	n.a.	n.a.	n.a.	468.24	-3.258	1.133	2.147	9.0	4.0	142.75	5.0	6.0	InChI=1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3/b6-4+/t9-,10-,12+/m1/s1	AQBDNVSAYLLLQP-YCAYXCTESA-N	CCC[C@H](C(=O)/C=C/C[C@H]1[C@H](C)CC(=O)O1)O
NPC160353	MWMMPGDUPHYPAA-FPYGCLRLSA-N	n.a.	n.a.	n.a.	281.07	-3.166	3.049	2.627	5.0	2.0	83.56	2.0	3.0	InChI=1S/C16H11NO4/c18-11-4-1-10(2-5-11)3-8-15-17-14-7-6-12(19)9-13(14)16(20)21-15/h1-9,18-19H/b8-3+	MWMMPGDUPHYPAA-FPYGCLRLSA-N	c1cc(ccc1/C=C/c1nc2ccc(cc2c(=O)o1)O)O
NPC160359	SFVVQRJOGUKCEG-DNVSUFBTSA-N	n.a.	n.a.	12310804	299.17	-1.518	0.969	0.708	6.0	3.0	90.23	6.0	2.0	InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1	SFVVQRJOGUKCEG-DNVSUFBTSA-N	CC(C)[C@]([C@H](C)O)(C(=O)OCC1=CCN2CC[C@@H]([C@@H]12)O)O
NPC160374	AYOVZEOJTGGNGA-GMUUJQFQSA-N	n.a.	n.a.	5318868	454.34	-6.917	4.996	7.143	3.0	1.0	46.53	3.0	5.0	InChI=1S/C30H46O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31H,8,10,12-17H2,1-7H3/t19?,20?,22-,23?,24+,25?,28+,29?,30+/m0/s1	AYOVZEOJTGGNGA-GMUUJQFQSA-N	CC(=CCCC1C2[C@H](C[C@]3(C)C4=CCC5C(C)(C)[C@@H](CC[C@]5(C)C4CCC23C)O)OC1=O)C
NPC160378	3'-O-(8''-Z-Caffeoyl)Rosmarinic Acid	(2R)-2-[(E)-3-[3-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid	CHEMBL463829	10052949	538.11	-3.223	1.975	2.505	12.0	7.0	211.28	11.0	3.0	InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-/t24-/m1/s1	HFTLCJIFEZUOCR-RAXODLQLSA-N	O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O/C(=C\c1ccc(c(c1)O)O)/C(=O)O)O
NPC160380	Endiandrin A	4-[(1R,2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol	CHEMBL228274	16756780	328.17	-3.966	4.143	4.377	4.0	2.0	58.92	4.0	3.0	InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1	QDBUCXMBHJMGCN-HIGYNYDNSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)O)C
NPC160381	Methyl Carbazole-3-Carboxylate	methyl 9H-carbazole-3-carboxylate	CHEMBL446253	504069	225.08	-4.732	3.721	3.581	3.0	1.0	42.09	2.0	3.0	InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3	LZXXHWWSVRIDGR-UHFFFAOYSA-N	COC(=O)c1ccc2c(c1)c1ccccc1[nH]2
NPC160382	Ethyl 2-Hydroxy-2-Phenylacetate	ethyl 2-hydroxy-2-phenylacetate	CHEMBL165662	13050	180.08	-1.565	1.158	1.4	3.0	1.0	46.53	4.0	1.0	InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3	SAXHIDRUJXPDOD-UHFFFAOYSA-N	CCOC(=O)C(c1ccccc1)O
NPC160388	GPTAWZLFSGYZGC-JDMPSTDXSA-N	n.a.	n.a.	21627927	647.29	-3.547	0.744	0.942	13.0	4.0	173.68	10.0	7.0	InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1	GPTAWZLFSGYZGC-JDMPSTDXSA-N	CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C)C3[C@]4([C@H](C[C@H]5O)OC)[C@@]3(C[C@@]([C@@H]([C@H]13)OC(=O)c1ccccc1)([C@H]([C@@H]2O)OC)O)O)COC)OC
NPC160401	MGGPOESVKAWHRB-KZOVRTNRSA-N	n.a.	n.a.	10475714	576.22	-2.64	0.281	0.654	12.0	8.0	198.76	10.0	4.0	InChI=1S/C20H26O8/c1-8-4-10(21)15(24)17(2)9(8)5-11-19-7-27-18(3,16(25)13(23)14(17)19)20(19,26)6-12(22)28-11/h4,9,11,13-16,23-26H,5-7H2,1-3H3/t9-,11+,13+,14+,15+,16-,17-,18+,19+,20+/m0/s1	MGGPOESVKAWHRB-KZOVRTNRSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@](C)([C@H]([C@@H]([C@H]23)O)O)[C@@]4(CC(=O)O1)O)O
NPC160403	JQOTXJRWMCMWBT-XUVXKRRUSA-N	n.a.	n.a.	n.a.	534.1	-4.266	0.097	0.604	14.0	7.0	233.65	8.0	4.0	InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(26-8-25-14)7-12(10)20(21)18(22)11-2-3-13-17(27-9-24-13)16(11)19(20)23/h2-3,6-7,18-19,22-23H,4-5,8-9H2,1H3/t18-,19+,20+/m0/s1	JQOTXJRWMCMWBT-XUVXKRRUSA-N	CN1CCc2cc3c(cc2[C@@]21[C@H](c1ccc4c(c1[C@H]2O)OCO4)O)OCO3
NPC160409	XRKZFZWIYZDOQO-FOGDFJRCSA-N	n.a.	n.a.	15385366	212.14	-1.565	2.28	2.488	3.0	0.0	35.53	2.0	3.0	InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m1/s1	XRKZFZWIYZDOQO-FOGDFJRCSA-N	CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)OC2(C)C
NPC160413	Maytenone	n.a.	CHEMBL503196	44558957	604.45	-6.331	5.618	8.077	4.0	2.0	74.6	2.0	8.0	InChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32+,36-,37-,38-,39-,40+/m0/s1	XIBQGXZPEAWMMS-JKOYJTFMSA-N	CC(C)[C@@]1(C(=O)C=C2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]32[C@H]2C4=C(CC[C@H]5C(C)(C)CCC[C@]45C)[C@@H]([C@@H]13)[C@](C(C)C)(C2=O)O)O
NPC160415	Latifoloside A	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL505407	44566331	912.51	-3.799	3.131	3.147	17.0	10.0	274.75	8.0	8.0	InChI=1S/C47H76O17/c1-21-11-16-47(41(57)64-39-35(56)33(54)31(52)25(19-48)61-39)18-17-44(6)23(37(47)46(21,8)58)9-10-27-43(5)14-13-28(42(3,4)26(43)12-15-45(27,44)7)62-40-36(30(51)24(49)20-59-40)63-38-34(55)32(53)29(50)22(2)60-38/h9,21-22,24-40,48-56,58H,10-20H2,1-8H3/t21-,22+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-,36-,37-,38+,39+,40+,43+,44-,45-,46-,47+/m1/s1	WZIPJKRPXMPATM-YNLCWPSQSA-N	OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC160416	SGAYOTORECIFCJ-UHFFFAOYSA-N	n.a.	n.a.	5315645	222.2	-4.096	3.98	4.47	1.0	1.0	20.23	3.0	2.0	InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3	SGAYOTORECIFCJ-UHFFFAOYSA-N	CC(=CCCC1(C)C2CCC1(C)C(C2)O)C
NPC160425	(Z)-3-Ethylidene-6,7-Dimethoxyphthalide	(3Z)-3-ethylidene-6,7-dimethoxy-2-benzofuran-1-one	CHEMBL508455	25135577	220.07	-2.712	2.893	2.679	4.0	1.0	51.83	3.0	2.0	InChI=1S/C12H12O4/c1-4-8-7-5-6-9(14-2)11(15-3)10(7)12(13)16-8/h4-6H,1-3H3/b8-4-	TWRVIBBQOKJIPK-YWEYNIOJSA-N	C/C=C\1/c2ccc(c(c2C(=O)O1)OC)OC
NPC160445	DNCGLORTTICGDM-UHFFFAOYSA-N	n.a.	n.a.	11482357	260.1	-4.367	2.975	3.038	4.0	0.0	48.67	1.0	3.0	InChI=1S/C15H16O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-5,8H,6-7H2,1-3H3	DNCGLORTTICGDM-UHFFFAOYSA-N	CC1(C)CCc2cc3ccc(=O)oc3c(c2O1)OC
NPC160449	XJCNROQMIZQKRX-UHFFFAOYSA-N	n.a.	n.a.	n.a.	566.12	-4.156	2.356	6.133	10.0	4.0	159.8	5.0	6.0	InChI=1S/C32H22O10/c1-39-18-9-5-16(6-10-18)32-29(31(38)26-20(34)11-19(40-2)12-24(26)42-32)28-22(36)14-25-27(30(28)37)21(35)13-23(41-25)15-3-7-17(33)8-4-15/h3-14,33-34,36-37H,1-2H3	XJCNROQMIZQKRX-UHFFFAOYSA-N	COc1ccc(cc1)c1c(c2c(cc3c(c(=O)cc(c4ccc(cc4)O)o3)c2O)O)c(=O)c2c(cc(cc2o1)OC)O
NPC160452	Rel-Camellioside F	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-formyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid	CHEMBL2087224	66553432	1118.55	-2.427	0.914	0.425	24.0	14.0	391.2	13.0	9.0	InChI=1S/C54H86O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33(62)26(20-57)73-47)77-45-37(66)34(63)31(60)24(18-55)71-45/h8,21,23-43,45-48,55-57,59-68H,9-20H2,1-7H3,(H,69,70)/t23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,45-,46-,47-,48+,51-,52+,53+,54+/m0/s1	XTUWFCIXXDFPMI-VTKJNYOFSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O
NPC160465	NAEWXXDGBKTIMN-JIIHXHDGSA-N	n.a.	n.a.	17751001	493.28	-4.161	2.571	2.61	6.0	3.0	95.86	4.0	4.0	InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9-,15-14+	NAEWXXDGBKTIMN-JIIHXHDGSA-N	CC1C/C=C\C2C(C(=C)C(C)C3C(Cc4ccccc4)N=C(C23C(/C=C/C(C)(C1)O)OC(=O)C)O)O
NPC160468	CEYXTYKXXLDNGD-OCASGUFXSA-N	n.a.	n.a.	101584205	1438.65	-2.134	-1.183	-2.457	36.0	23.0	585.28	22.0	11.0	InChI=1S/C63H106O36/c1-21(20-87-54-45(80)41(76)36(71)29(14-64)89-54)5-10-63(86)22(2)35-27(99-63)11-25-23-6-9-62(85)13-28(26(70)12-61(62,4)24(23)7-8-60(25,35)3)88-55-48(83)44(79)50(34(19-69)94-55)95-59-53(52(40(75)33(18-68)93-59)97-57-47(82)43(78)38(73)31(16-66)91-57)98-58-49(84)51(39(74)32(17-67)92-58)96-56-46(81)42(77)37(72)30(15-65)90-56/h21-59,64-86H,5-20H2,1-4H3/t21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63+/m1/s1	CEYXTYKXXLDNGD-OCASGUFXSA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(C[C@H]([C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC160499	Nepodin	1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone	CHEMBL508681	100780	216.08	-3.244	2.385	3.247	3.0	2.0	57.53	1.0	2.0	InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3	DMLHPCALHMPJHS-UHFFFAOYSA-N	Cc1cc2cccc(c2c(c1C(=O)C)O)O
NPC16050	MYNFZWCOUVQEMY-WGZQPDPOSA-N	n.a.	n.a.	101713180	332.2	-4.65	3.748	4.451	4.0	0.0	52.6	3.0	4.0	InChI=1S/C23H24O13/c1-33-10-3-7(4-11(34-2)15(10)26)22-20(31)18(29)14-9(35-22)5-8(25)13(17(14)28)23-21(32)19(30)16(27)12(6-24)36-23/h3-5,12,16,19,21,23-28,30-32H,6H2,1-2H3/t12-,16-,19+,21-,23+/m1/s1	MYNFZWCOUVQEMY-WGZQPDPOSA-N	COc1cc(cc(c1O)OC)c1c(c(=O)c2c(cc(c(c2O)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)o1)O
NPC160508	VCYHETOWRGYJEE-FLDQDSGZSA-N	n.a.	n.a.	5319785	637.33	-3.338	3.387	5.392	8.0	0.0	58.62	4.0	8.0	InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-34-20-25(10-13-32(34)42-4)19-31-37-27(15-17-41(31,2)3)22-36(44-6)38(45-7)39(37)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30?,31-/m0/s1	VCYHETOWRGYJEE-FLDQDSGZSA-N	CN1CCc2cc(c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CC[N+]1(C)C)cc(c(c2O3)OC)OC)OC
NPC160512	Epicatechin Gallate	[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate	CHEMBL36327	107905	442.09	-4.013	1.214	2.374	10.0	7.0	177.14	4.0	4.0	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1	LSHVYAFMTMFKBA-TZIWHRDSSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O
NPC160517	Vibsanin Q	[(1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-[(E)-4-methoxy-4-methylpent-2-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate	CHEMBL470762	11154724	432.29	-4.481	3.623	4.049	5.0	1.0	68.29	8.0	2.0	InChI=1S/C26H40O5/c1-19(2)17-23(28)30-21-12-16-25(5,14-8-13-24(3,4)29-7)15-11-20(18-27)9-10-22-26(21,6)31-22/h8,11-13,16-17,21-22,27H,9-10,14-15,18H2,1-7H3/b13-8+,16-12+,20-11+/t21-,22+,25+,26+/m1/s1	TVVRWBNLBVCRPH-XYBUGXQZSA-N	COC(/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(=C\C1)/CO)(C)C
NPC160529	VISKLVOLGCYFCW-UHFFFAOYSA-N	n.a.	n.a.	5318827	279.13	-3.271	4.39	4.999	3.0	2.0	45.25	0.0	4.0	InChI=1S/C18H17NO2/c1-10-8-14-13-9-11(20)4-5-15(13)19-16(14)12-6-7-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3	VISKLVOLGCYFCW-UHFFFAOYSA-N	Cc1cc2c3cc(ccc3[nH]c2c2C=CC(C)(C)Oc12)O
NPC160532	UBUHIKQRNDOKCZ-SJNJVGBPSA-N	n.a.	n.a.	n.a.	442.38	-6.29	5.316	7.446	2.0	2.0	40.46	0.0	5.0	InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22+,23-,24+,27+,28-,29+,30+/m0/s1	UBUHIKQRNDOKCZ-SJNJVGBPSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@H]([C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@H]5CC[C@@]34C)O)O)[C@@H]2C1
NPC160543	WYLNVJZLDIPDSS-WXZXAZFGSA-N	n.a.	CHEMBL2375776	73347288	1570.17	-3.152	1.49	2.382	44.0	24.0	732.84	7.0	13.0	InChI=1S/C68H50O44/c69-13-35-46(88)55(107-59(93)15-1-23(70)39(81)24(71)2-15)57-67(103-35)111-61(95)17-6-32(79)53(33(80)7-17)105-52-22(12-31(78)45(87)50(52)92)66(100)110-58-56(108-60(94)16-3-25(72)40(82)26(73)4-16)54-36(14-101-63(97)19-9-28(75)42(84)47(89)37(19)38-20(64(98)106-54)10-29(76)43(85)48(38)90)104-68(58)112-62(96)18-5-27(74)41(83)34(8-18)102-51-21(65(99)109-57)11-30(77)44(86)49(51)91/h1-12,35-36,46,54-58,67-92H,13-14H2/t35-,36-,46-,54-,55+,56+,57-,58-,67+,68+/m1/s1	WYLNVJZLDIPDSS-WXZXAZFGSA-N	OC[C@H]1O[C@H]2OC(=O)c3cc(O)c(c(c3)O)Oc3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H](OC(=O)c4cc(Oc5c(C(=O)O[C@@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)c(O)c(c4)O)O[C@H]1[C@H]([C@@H]3OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1)cc(c(c2O)O)O)O)O
NPC160548	Mandelic Acid	2-hydroxy-2-phenylacetic acid	CHEMBL1609	1292	152.05	-1.279	0.711	0.65	3.0	2.0	57.53	2.0	1.0	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)	IWYDHOAUDWTVEP-UHFFFAOYSA-N	OC(c1ccccc1)C(=O)O
NPC160550	ZONFVJPXGVRFIV-CADPAKQESA-N	n.a.	n.a.	101151014	298.14	-3.684	0.219	0.487	6.0	3.0	96.22	0.0	4.0	InChI=1S/C15H22O6/c1-8-4-5-14-11(2)7-20-10(17)9(16)13(8,14)6-15(19,21-14)12(11,3)18/h8-9,16,18-19H,4-7H2,1-3H3/t8-,9-,11+,12+,13-,14-,15-/m0/s1	ZONFVJPXGVRFIV-CADPAKQESA-N	C[C@H]1CC[C@]23[C@]4(C)COC(=O)[C@@H]([C@]12C[C@]([C@]4(C)O)(O)O3)O
NPC16056	LMGJXMFXAVSBGN-RPPVQHJVSA-N	n.a.	n.a.	102588699	484.09	-1.759	-0.051	0.033	14.0	9.0	243.9	7.0	3.0	InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3/t32-,33-,34+,35+,38-,39-,40+,41+,42-,43-/m0/s1	LMGJXMFXAVSBGN-RPPVQHJVSA-N	C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(CCC[C@@]23C)COC(=O)CC(=O)OC[C@@]2(C)CCC[C@@]3(C)[C@H]4CC[C@](C)(C=C)CC4=CC[C@H]23)C1
NPC160573	UTQDRWSHVALSEO-NCJTUNOMSA-N	n.a.	n.a.	n.a.	778.41	-5.268	2.965	4.24	14.0	2.0	159.06	8.0	8.0	InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21-,22-,25+,26-,27+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38-,40+,41-/m1/s1	UTQDRWSHVALSEO-NCJTUNOMSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CCC2=CO[C@@]4(C)[C@@H]2[C@H](CO4)OC3=O)C1)OC)O
NPC160577	GXVUHSUKBMPNDW-UHFFFAOYSA-N	n.a.	n.a.	n.a.	268.08	-5.35	1.759	1.38	5.0	0.0	58.17	1.0	4.0	InChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-3,6-8H,4-5H2,1H3	GXVUHSUKBMPNDW-UHFFFAOYSA-N	COc1ccc2c3ccn(=O)c4CCC(=O)n(c2c1)c34
NPC16059	NVOPBYDWYYHKEI-MRVPVSSYSA-N	n.a.	n.a.	n.a.	228.08	-3.536	2.971	4.279	3.0	2.0	53.6	0.0	3.0	InChI=1S/C14H12O3/c1-6-4-5-9-12-10(6)14(16)13(15)7(2)11(12)8(3)17-9/h4-5,8H,1-3H3/t8-/m1/s1	NVOPBYDWYYHKEI-MRVPVSSYSA-N	Cc1ccc2c3c1C(=O)C(=O)C(=C3[C@@H](C)O2)C
NPC160590	XAKXZZPEUKNHMA-UHFFFAOYSA-N	n.a.	n.a.	74247	312.3	-7.026	4.558	8.316	2.0	0.0	26.3	18.0	0.0	InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3	XAKXZZPEUKNHMA-UHFFFAOYSA-N	CCCCCCCCCCOC(=O)CCCCCCCCC
NPC160593	CPYIEKQJQMBWIB-SQILNHJXSA-N	n.a.	n.a.	101016063	568.26	-5.19	0.977	2.405	8.0	4.0	105.86	1.0	10.0	InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1	CPYIEKQJQMBWIB-SQILNHJXSA-N	CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(cc(c5cc(c6c7c5C[C@@H]5[C@@H]8C=C[C@@H]([C@@H]([C@]78CCN5C)O6)O)O)c(C[C@@H]14)c23)O)O
NPC160596	XGIXSMYBMGPSNO-IPYPFGDCSA-N	n.a.	n.a.	15109130	234.16	-2.963	2.841	3.482	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/p-1/t12-,13+,15+/m1/s1	XGIXSMYBMGPSNO-IPYPFGDCSA-N	C=C(C)[C@H]1CC[C@]2(C)CC=C(CC[C@@H]12)C(=O)[O-]
NPC160601	WCDVLDYKHQSQHS-FCFDOHBISA-N	n.a.	n.a.	n.a.	522.5	-6.449	5.371	12.14	3.0	1.0	46.53	31.0	0.0	InChI=1S/C29H46O2/c1-7-19(2)8-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-20,23-27H,7,11-18H2,1-6H3/b9-8-/t19-,20-,23+,24-,25-,26-,27-,28+,29-/m1/s1	WCDVLDYKHQSQHS-FCFDOHBISA-N	CC[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)OC(=O)C
NPC160607	N-Trans-Feruloyloctopamine	(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	CHEMBL3793646	24096391	329.13	-2.91	1.815	1.76	6.0	4.0	99.02	7.0	2.0	InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+	VJSCHQMOTSXAKB-YCRREMRBSA-N	COc1cc(ccc1O)/C=C/C(=NCC(c1ccc(cc1)O)O)O
NPC160611	UHEVLQYOSGCRMM-QIIAGPPESA-N	n.a.	n.a.	101422073	576.49	-8.099	7.292	10.319	2.0	0.0	18.46	1.0	9.0	InChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26-,27-,28-,29-,30-,31+,32+,33+,36-,37-,38+,39+,40+/m1/s1	UHEVLQYOSGCRMM-QIIAGPPESA-N	CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]23)[C@@H](C1)[C@H]1OC[C@]2(C[C@]34CC[C@@H]5C(C)(C)CCC[C@@]5(C)[C@@H]4CC[C@@H]2C3)O1
NPC160622	SORUXVRKWOHYEO-UHFFFAOYSA-N	n.a.	n.a.	4483043	920.5	-1.454	0.047	-0.943	19.0	12.0	307.37	13.0	8.0	InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3	SORUXVRKWOHYEO-UHFFFAOYSA-N	CC(CCC1(C(C)C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2C(C(C(C(CO)O2)O)O)OC2C(C(C(C(CO)O2)O)O)O)O1)O)COC1C(C(C(C(CO)O1)O)O)O
NPC160623	8-Hydroxycannabinol	6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,8-diol	CHEMBL550897	44241652	326.19	-4.056	4.346	6.251	3.0	2.0	49.69	4.0	3.0	InChI=1S/C21H26O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-12,22-23H,5-8H2,1-4H3	XUERFRQVGLONMR-UHFFFAOYSA-N	CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)c(c1)O)(C)C
NPC160633	JHLPYWLKSLVYOI-UHFFFAOYSA-N	n.a.	n.a.	159894	352.09	-3.516	3.075	4.365	6.0	3.0	100.13	1.0	4.0	InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3	JHLPYWLKSLVYOI-UHFFFAOYSA-N	COc1cc(C=CC(=O)OC)cc(c1O)OC
NPC160643	KRXDCLBAAKMWPD-LKGSEZROSA-N	n.a.	n.a.	n.a.	442.27	-3.853	3.483	4.924	5.0	3.0	79.15	2.0	5.0	InChI=1S/C27H38O5/c1-16-11-21(28)20-13-17(7-8-19(20)23(16)30)12-18-14-25(4)9-6-10-26(25,5)27(31-18)15-22(29)24(2,3)32-27/h11,14,17,22,28-30H,6-10,12-13,15H2,1-5H3/t17-,22+,25-,26-,27-/m1/s1	KRXDCLBAAKMWPD-LKGSEZROSA-N	Cc1cc(c2C[C@H](CCc2c1O)CC1=C[C@@]2(C)CCC[C@@]2(C)[C@]2(C[C@@H](C(C)(C)O2)O)O1)O
NPC160647	OUMVTVIIJUIDOO-RHRYVTTBSA-N	n.a.	n.a.	11968777	986.46	-2.792	-1.917	-1.36	24.0	14.0	375.52	19.0	5.0	InChI=1S/C44H74O24/c1-17(9-7-11-18(2)15-59-43-38(33(55)28(50)23(13-45)64-43)67-41-35(57)31(53)26(48)21(5)62-41)10-8-12-19(3)16-60-44-39(68-42-36(58)32(54)27(49)22(6)63-42)37(29(51)24(14-46)65-44)66-40-34(56)30(52)25(47)20(4)61-40/h10-11,16,20-58H,7-9,12-15H2,1-6H3/b17-10+,18-11-,19-16+/t20-,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,40-,41-,42-,43+,44+/m0/s1	OUMVTVIIJUIDOO-RHRYVTTBSA-N	C/C(=C\CC/C(=C/O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)/C)/CC/C=C(/C)\CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](C)O1)O)O)O
NPC160658	YUQSZTOOHLGKGG-GQOHGMTASA-N	n.a.	n.a.	13965854	238.08	-0.735	1.224	1.226	5.0	3.0	86.99	6.0	1.0	InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+/t11-/m0/s1	YUQSZTOOHLGKGG-GQOHGMTASA-N	c1cc(ccc1/C=C/C(=O)OC[C@H](CO)O)O
NPC16066	Pteleine	4,6-dimethoxyfuro[2,3-b]quinoline	CHEMBL486165	159650	229.07	-4.04	3.123	3.121	4.0	0.0	44.49	2.0	3.0	InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3	ALLQMEDAYDKMIO-UHFFFAOYSA-N	COc1ccc2c(c1)c(c1ccoc1n2)OC
NPC160661	Betonicine	(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate	CHEMBL1373466	6604261	159.09	-0.137	-2.291	-2.819	4.0	1.0	60.36	1.0	1.0	InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1	MUNWAHDYFVYIKH-NTSWFWBYSA-N	C[N+]1(C)C[C@H](C[C@@H]1C(=O)[O-])O
NPC160663	YJMGVBJYAHWWPU-CYBMUJFWSA-N	n.a.	n.a.	639642	330.11	-1.125	0.672	0.63	6.0	2.0	100.9	9.0	1.0	InChI=1S/C15H22O6S/c1-3-4-13(22(18,19)20)10-12(16)7-5-11-6-8-14(17)15(9-11)21-2/h6,8-9,13,17H,3-5,7,10H2,1-2H3,(H,18,19,20)/p-1/t13-/m1/s1	YJMGVBJYAHWWPU-CYBMUJFWSA-N	CCC[C@H](CC(=O)CCc1ccc(c(c1)OC)[O-])S(=O)(=O)O
NPC160683	KQUWJUNIYQVHCG-FWHGTRFCSA-N	n.a.	n.a.	11968792	742.23	-2.449	-0.364	-0.473	19.0	11.0	304.21	9.0	6.0	InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3/t11-,17?,19+,20+,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32-,33+/m0/s1	KQUWJUNIYQVHCG-FWHGTRFCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3cc(c4C(=O)CC(c5ccc(cc5)O[C@@H]5[C@@H]([C@H]([C@H]([C@@H](CO)O5)O)O)O)Oc4c3)O)O2)O)O)O)O1)O)O)O
NPC160697	Epheneranthol C	4-methoxy-9,10-dihydrophenanthrene-2,3,5-triol	CHEMBL1085501	46871898	258.09	-3.442	2.812	2.947	4.0	3.0	69.92	1.0	3.0	InChI=1S/C15H14O4/c1-19-15-13-9(7-11(17)14(15)18)6-5-8-3-2-4-10(16)12(8)13/h2-4,7,16-18H,5-6H2,1H3	LOICISWPCCICIA-UHFFFAOYSA-N	COc1c2c(CCc3c2c(O)ccc3)cc(c1O)O
NPC16070	KMRMUZKLFIEVAO-UHFFFAOYSA-N	n.a.	n.a.	61130	150.1	-3.521	2.727	2.544	1.0	0.0	17.07	1.0	3.0	InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3	KMRMUZKLFIEVAO-UHFFFAOYSA-N	CC1(C)C2CC=C(C=O)C1C2
NPC160711	USYHWJOVIHODCM-OQLLNIDSSA-N	n.a.	n.a.	70697909	380.16	-3.343	3.972	5.756	5.0	2.0	79.9	6.0	3.0	InChI=1S/C23H24O5/c1-14(2)5-4-6-15(3)9-10-27-17-12-19(25)22-21(13-17)28-20-8-7-16(24)11-18(20)23(22)26/h5,7-9,11-13,24-25H,4,6,10H2,1-3H3/b15-9+	USYHWJOVIHODCM-OQLLNIDSSA-N	CC(=CCC/C(=C/COc1cc(c2c(c1)oc1ccc(cc1c2=O)O)O)/C)C
NPC160714	MFYUSCFKSDCLMG-VNLLGIPMSA-N	n.a.	n.a.	n.a.	1834.7	0.002	1.494	-1.214	44.0	23.0	712.73	40.0	6.0	InChI=1S/C38H40N4O3/c43-42-14-12-38-26-6-2-4-8-28(26)41-34(38)32-24(18-30(38)42)22(20-42)10-16-45-36(32)40-27-7-3-1-5-25(27)37-11-13-39-19-21-9-15-44-35(41)31(33(37)40)23(21)17-29(37)39/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,42+/m0/s1	MFYUSCFKSDCLMG-VNLLGIPMSA-N	c1ccc2c(c1)[C@]13CCN4CC5=CCO[C@@H]6[C@H]([C@H]5C[C@@H]14)[C@@H]3N2[C@H]1[C@@H]2[C@H]3C[C@H]4[C@@]5(CC[N@@]4(=O)CC3=CCO1)c1ccccc1N6[C@@H]25
NPC160719	DXFCFHRPCRADJT-NBUROMFUSA-N	n.a.	n.a.	n.a.	426.17	-3.756	2.9	4.436	7.0	4.0	120.36	7.0	3.0	InChI=1S/C14H22O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h6-7,9-11,13H,5,8H2,1-4H3/b9-6+,14-10+/t13-/m0/s1	DXFCFHRPCRADJT-NBUROMFUSA-N	CC(=CCC[C@H](C)/C=C/C=C(\C)/C=O)C
NPC160727	Dihydrosamidin	[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate	CHEMBL3039391	442128	388.15	-4.348	3.225	3.686	7.0	0.0	92.04	6.0	3.0	InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1	ALKTVPFKDYZFGA-WOJBJXKFSA-N	CC(CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C
NPC160734	Ginsenoside F1	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol	CHEMBL584011	9809542	638.44	-3.793	4.161	3.844	9.0	7.0	160.07	7.0	5.0	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1	XNGXWSFSJIQMNC-FIYORUNESA-N	OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC160751	ZVFUTZQNUQUJLW-YMILTQATSA-N	n.a.	n.a.	11232900	334.12	-2.284	-0.171	-0.307	8.0	5.0	138.96	4.0	3.0	InChI=1S/C16H18N2O6/c17-5-4-8-6-18-9-2-1-3-10(12(8)9)23-16-15(22)14(21)13(20)11(7-19)24-16/h1-3,6,11,13-16,18-22H,4,7H2/t11-,13-,14+,15-,16-/m1/s1	ZVFUTZQNUQUJLW-YMILTQATSA-N	c1cc2c(c(CC#N)c[nH]2)c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC160762	NOFTVWXVABKKRH-WTHHQPTISA-N	n.a.	n.a.	n.a.	412.21	-2.157	5.405	1.166	8.0	4.0	141.36	9.0	2.0	InChI=1S/C21H32O8/c1-12-5-6-15-20(2,11-22)7-4-8-21(15,3)14(12)10-29-17(19(27)28)13(18(25)26)9-16(23)24/h13-15,17,22H,1,4-11H2,2-3H3,(H,23,24)(H,25,26)(H,27,28)/t13-,14-,15+,17+,20-,21+/m0/s1	NOFTVWXVABKKRH-WTHHQPTISA-N	C=C1CC[C@@H]2[C@@](C)(CCC[C@]2(C)[C@H]1CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)CO
NPC160763	MJJWBJFYYRAYKU-RKVAXOFUSA-N	n.a.	n.a.	118701648	562.16	-2.393	4.101	6.552	8.0	5.0	132.75	2.0	8.0	InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23?,24-,33-,34+/m0/s1	MJJWBJFYYRAYKU-RKVAXOFUSA-N	CC1=C[C@H]2c3c(cc(cc3O[C@]3(c4ccc(cc4O)O)[C@H]2C(C1)c1ccc(cc1O3)O)c1cc2ccc(cc2o1)O)O
NPC160777	Alizarin-1-Methyl Ether	2-hydroxy-1-methoxyanthracene-9,10-dione	CHEMBL446748	80309	254.06	-4.792	2.676	3.084	4.0	1.0	63.6	1.0	3.0	InChI=1S/C15H10O4/c1-19-15-11(16)7-6-10-12(15)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,16H,1H3	VRGZEPNGEFBVIZ-UHFFFAOYSA-N	COc1c(ccc2c1C(=O)c1ccccc1C2=O)O
NPC160778	QEXKEEHFBIWZLW-UHFFFAOYSA-N	n.a.	n.a.	11689358	376.3	-4.597	4.68	8.477	3.0	2.0	49.69	16.0	1.0	InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h19-20H,3-18H2,1-2H3	QEXKEEHFBIWZLW-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
NPC160780	(2-Methoxy-5-Hydroxymethyl-Phenyl)-1-O-Beta-D-(6-O-Galloyl)Glucopyranoside	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL1939389	11328835	468.13	-2.671	-0.07	0.053	12.0	7.0	195.6	8.0	3.0	InChI=1S/C21H24O12/c1-30-13-3-2-9(7-22)4-14(13)32-21-19(28)18(27)17(26)15(33-21)8-31-20(29)10-5-11(23)16(25)12(24)6-10/h2-6,15,17-19,21-28H,7-8H2,1H3/t15-,17-,18+,19-,21-/m1/s1	HFBOUEPGAQXQJC-PEVLUNPASA-N	OCc1ccc(c(c1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)OC
NPC160785	FCHVXNVDFYXLIL-UHFFFAOYSA-N	n.a.	n.a.	429559	496.16	-2.277	0.588	-0.405	12.0	6.0	184.6	7.0	8.0	InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3	FCHVXNVDFYXLIL-UHFFFAOYSA-N	CC12CC3(C4CC1(C4(COC(=O)c1ccc(cc1)O)C(O2)O3)OC1C(C(C(C(CO)O1)O)O)O)O
NPC16079	OWCTVBRRMYZRSU-UHFFFAOYSA-N	n.a.	n.a.	5319912	216.08	-4.911	2.186	3.038	3.0	0.0	43.37	0.0	3.0	InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3	OWCTVBRRMYZRSU-UHFFFAOYSA-N	Cc1c2CCOC(=O)c2cc2CCC(=O)c12
NPC160796	DABNHTIHCPBNAM-LSQGVVCQSA-N	n.a.	n.a.	n.a.	346.18	-3.831	1.709	1.856	5.0	2.0	79.9	3.0	4.0	InChI=1S/C20H26O5/c1-12-15(21)9-20-14(17(23)11-25-20)4-3-5-18(20)19(12,2)8-16(22)13-6-7-24-10-13/h4,6-7,10,12,15-16,18,21-22H,3,5,8-9,11H2,1-2H3/t12-,15-,16-,18-,19+,20-/m1/s1	DABNHTIHCPBNAM-LSQGVVCQSA-N	C[C@@H]1[C@@H](C[C@@]23C(=CCC[C@@H]2[C@@]1(C)C[C@H](c1ccoc1)O)C(=O)CO3)O
NPC1608	GJMFVFKPADGXCP-UHFFFAOYSA-N	n.a.	CHEMBL461610	637256	273.06	-3.438	3.032	2.673	6.0	0.0	62.95	2.0	4.0	InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-8-5-9-12(20-6-19-9)13(17-2)10(8)11/h3-5H,6H2,1-2H3	GJMFVFKPADGXCP-UHFFFAOYSA-N	COc1c2OCOc2cc2c1c(OC)c1c(n2)occ1
NPC16080	YGVHOSGNOYKRIH-ZYGXXAJQSA-N	n.a.	n.a.	367138	956.11	-2.84	0.892	1.033	27.0	14.0	454.16	12.0	7.0	InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22?,24?,30-,31?,33?,34?,41?/m0/s1	YGVHOSGNOYKRIH-ZYGXXAJQSA-N	c1c(cc(c(c1O)O)O)C(=O)OCC1C2C(C(C(O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c3c1C([C@H](CC(=O)O)C(=O)O2)[C@@H](C(=O)O3)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC160802	LERMFXSHTYHCCM-UHFFFAOYSA-N	n.a.	n.a.	42738	460.21	-1.29	-1.096	3.204	8.0	0.0	136.56	8.0	2.0	InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3	LERMFXSHTYHCCM-UHFFFAOYSA-N	CCCC(=O)C1=C(C(=C(C(C)(C)C1=O)O)CC1=C(C(C)(C)C(=O)C(=C1O)C(=O)CCC)O)O
NPC16081	Bruceine A	n.a.	CHEMBL250451	160006	522.21	-4.383	0.906	1.522	11.0	2.0	162.73	6.0	5.0	InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1	LPZSTPCYWWRQFU-VILODJCFSA-N	COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
NPC160816	Notoginsenoside R1	(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL507115	441934	932.53	-2.863	2.68	2.294	18.0	12.0	298.14	12.0	7.0	InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1	LLPWNQMSUYAGQI-OOSPGMBYSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC160819	HUOYUOXEIKDMFT-UHFFFAOYSA-N	n.a.	n.a.	229385	214.19	-5.138	3.809	5.082	2.0	0.0	26.3	11.0	0.0	InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3-12H2,1-2H3	HUOYUOXEIKDMFT-UHFFFAOYSA-N	CCCCCCCCCCOC(=O)CC
NPC160821	Lespeflorin A3	(2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL550552	25243166	458.25	-3.835	5.039	8.16	4.0	1.0	55.76	5.0	4.0	InChI=1S/C30H34O4/c1-18(2)7-9-22-16-24-25(31)17-27(33-29(24)23(28(22)32)11-8-19(3)4)20-10-12-26-21(15-20)13-14-30(5,6)34-26/h7-8,10,12-16,27,32H,9,11,17H2,1-6H3/t27-/m0/s1	SAZBMMMZQLNWMN-MHZLTWQESA-N	CC(=CCc1cc2C(=O)C[C@@H](c3ccc4c(C=CC(C)(C)O4)c3)Oc2c(CC=C(C)C)c1O)C
NPC160825	SCOBOZBTFMWPOO-NQNKBUKLSA-N	n.a.	n.a.	n.a.	356.15	-1.263	0.297	-0.01	8.0	4.0	117.84	7.0	2.0	InChI=1S/C17H24O8/c1-22-7-3-4-10-5-6-11(12(8-10)23-2)24-17-16(21)15(20)14(19)13(9-18)25-17/h3-6,8,13-21H,7,9H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1	SCOBOZBTFMWPOO-NQNKBUKLSA-N	COCC=Cc1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC160831	BWOIWJCVUMZWKV-CGRGTIFUSA-N	n.a.	n.a.	n.a.	574.17	-3.735	1.217	2.33	13.0	5.0	194.58	8.0	5.0	InChI=1S/C28H30O13/c1-28(2,18-10-14-8-12-5-7-19(30)40-24(12)23(34)25(14)39-18)41-27-22(33)21(32)20(31)17(38-27)11-37-26(35)13-4-6-15(29)16(9-13)36-3/h4-9,17-18,20-22,27,29,31-34H,10-11H2,1-3H3/t17-,18-,20+,21-,22+,27-/m0/s1	BWOIWJCVUMZWKV-CGRGTIFUSA-N	CC(C)([C@@H]1Cc2cc3ccc(=O)oc3c(c2O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](COC(=O)c2ccc(c(c2)OC)O)O1)O)O)O
NPC160835	GLPORXYCNWDFPS-NHOWAZTHSA-N	n.a.	n.a.	100998121	380.22	-3.297	-0.367	0.802	6.0	5.0	118.22	1.0	4.0	InChI=1S/C21H32O6/c1-11(22)14-9-17(25)21(27)19(14,3)16(24)10-15-18(2)6-5-13(23)8-12(18)4-7-20(15,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14+,15+,16+,17+,18-,19-,20-,21+/m0/s1	GLPORXYCNWDFPS-NHOWAZTHSA-N	CC(=O)[C@H]1C[C@H]([C@]2([C@]1(C)[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](CC3=CC[C@@]21O)O)O)O)O
NPC160842	DPLLCJFNXPKFPB-FQLXRVMXSA-N	n.a.	n.a.	10348927	620.29	-6.33	3.852	6.448	8.0	0.0	61.86	3.0	11.0	InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3/t28-,29-/m1/s1	DPLLCJFNXPKFPB-FQLXRVMXSA-N	CN1CCc2cc(c3c4c2[C@H]1Cc1ccc(cc1)Oc1c2c(CCN(C)[C@@H]2Cc2ccc(c(c2)CO3)O4)cc(c1OC)OC)OC
NPC160850	DRUQKRWRXOUEGS-UHFFFAOYSA-N	n.a.	n.a.	12315236	250.08	-2.672	1.366	0.661	5.0	1.0	57.15	1.0	4.0	InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2	DRUQKRWRXOUEGS-UHFFFAOYSA-N	c1cc2c(cc1C1C3COC(C3CO1)O)OCO2
NPC160851	HXHZGHRLVRFQDR-HZJYTTRNSA-N	n.a.	n.a.	5312409	224.18	-3.249	2.562	2.692	2.0	1.0	37.3	10.0	0.0	InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,15,16)/b7-6-,10-9-	HXHZGHRLVRFQDR-HZJYTTRNSA-N	CCCCC/C=C\C/C=C\CCCC(=O)O
NPC160854	(3R,5R)-3,5-Dihydroxy-1,7-Bis(4-Hydroxyphenyl)Heptane 3-O-Beta-D-Glucopyranoside	(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL516827	10896097	478.22	-2.572	1.286	1.158	9.0	7.0	160.07	11.0	3.0	InChI=1S/C25H34O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,19-32H,5-6,11-14H2/t19-,20-,21-,22-,23+,24-,25-/m1/s1	WRUJLWFLDOUUHV-UYJXDEQJSA-N	OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC160858	NRBUYLCVCQRAEM-WUDAXFLVSA-N	n.a.	n.a.	101606405	404.18	-4.26	2.778	3.164	7.0	1.0	103.04	5.0	3.0	InChI=1S/C22H28O7/c1-7-11(2)20(25)29-19-16-12(3)10-27-17(16)18(24)22(26)15(28-14(5)23)9-8-13(4)21(19,22)6/h7,10,13,15,19,26H,8-9H2,1-6H3/b11-7-/t13-,15-,19+,21-,22-/m0/s1	NRBUYLCVCQRAEM-WUDAXFLVSA-N	C/C=C(/C)\C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]2([C@H](CC[C@H](C)[C@@]12C)OC(=O)C)O
NPC16087	PLZDDPSCZHRBOY-UHFFFAOYSA-N	n.a.	n.a.	22202	142.17	-5.322	4.779	5.377	0.0	0.0	0.0	6.0	0.0	InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3	PLZDDPSCZHRBOY-UHFFFAOYSA-N	CCCCCCC(C)CC
NPC160888	TVRSJBQDPYIKKM-IVTAWANVSA-N	n.a.	CHEMBL509755	10509454	780.39	-4.352	2.414	2.032	15.0	7.0	223.29	6.0	8.0	InChI=1S/C40H60O15/c1-16-14-50-40(35(48)29(16)44)17(2)28-26(55-40)13-24-22-8-7-20-11-21(42)12-27(39(20,6)23(22)9-10-38(24,28)5)53-37-34(30(45)25(43)15-49-37)54-36-32(47)31(46)33(18(3)51-36)52-19(4)41/h7,17-18,21-37,42-48H,1,8-15H2,2-6H3/t17-,18-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-,39-,40-/m0/s1	TVRSJBQDPYIKKM-IVTAWANVSA-N	C=C1CO[C@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](C[C@H]([C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)OC(=O)C)O)O)O)O2)[C@H]([C@H]1O)O
NPC160889	HONLKDDLTAZVQV-UHOSZYNNSA-N	n.a.	n.a.	10017481	310.11	-1.506	0.049	0.224	7.0	4.0	116.45	5.0	2.0	InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18+,19-/m0/s1	HONLKDDLTAZVQV-UHOSZYNNSA-N	CC[C@]12CCCN3CCc4c5ccccc5n([C@H](C1)O)c4[C@H]23
NPC16090	(3R,9S)-Megastigman-5-Ene-3,9-Diol 3-O-Beta-D-Glucopyranoside	(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL2407700	10904843	374.23	-2.123	1.324	1.157	7.0	5.0	119.61	6.0	2.0	InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1	UJRMJTIXXKZFGB-AHDKKFSPSA-N	OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)CC[C@@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC160900	(1E,6E)-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hepta-1,6-Diene-3,5-Dione	(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione	CHEMBL140	969516	368.13	-3.921	2.82	2.742	6.0	2.0	93.06	8.0	2.0	InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+	VFLDPWHFBUODDF-FCXRPNKRSA-N	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
NPC160902	HJFOOTRGDAPZMV-HXKWQIPTSA-N	n.a.	n.a.	n.a.	984.46	-3.547	1.012	1.24	21.0	11.0	346.19	10.0	8.0	InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1	HJFOOTRGDAPZMV-HXKWQIPTSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
NPC160904	NOWBYGTULDLXJZ-PLUDAVOASA-N	n.a.	n.a.	24763977	320.2	-2.965	2.301	2.596	4.0	1.0	63.6	0.0	3.0	InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(18(22)19(14,3)4)23-17(21)11-13(2)10-15(20)9-12/h11,14-16,20H,1,5-10H2,2-4H3/b13-11-/t14-,15+,16+/m1/s1	NOWBYGTULDLXJZ-PLUDAVOASA-N	C=C1CC[C@@H]2CC[C@@H](C(=O)C2(C)C)OC(=O)/C=C(/C)\C[C@H](C1)O
NPC160910	YJDWFOYXEJUGOR-DHZHZOJOSA-N	n.a.	n.a.	101059288	353.13	-3.372	2.105	1.965	6.0	2.0	92.7	9.0	1.0	InChI=1S/C17H23NO5S/c1-13(2)7-10-23-16-5-4-14(12-15(16)19)6-9-18-17(20)8-11-24(3,21)22/h4-5,7-8,11-12,19H,6,9-10H2,1-3H3,(H,18,20)/b11-8+	YJDWFOYXEJUGOR-DHZHZOJOSA-N	CC(=CCOc1ccc(CCN=C(/C=C/S(=O)(=O)C)O)cc1O)C
NPC160912	MQWIFDHBNGIVPO-KYOSRNDESA-N	n.a.	n.a.	9859337	222.2	-3.266	3.85	4.438	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1	MQWIFDHBNGIVPO-KYOSRNDESA-N	C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)(C)O
NPC160913	IUKLSMSEHKDIIP-RZNVUHDWSA-N	n.a.	n.a.	21573744	431.34	-4.137	4.51	4.818	4.0	3.0	63.93	0.0	6.0	InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1	IUKLSMSEHKDIIP-RZNVUHDWSA-N	C[C@H]1CC[C@H]2[C@](C)([C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H]([C@H]4C[C@H](CC[C@]54C)O)O)[C@@H]3CN2C1)O
NPC160924	XUPYJHCZDLZNFP-UHFFFAOYSA-N	n.a.	n.a.	7983	144.12	-2.582	2.569	2.837	2.0	0.0	26.3	6.0	0.0	InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3	XUPYJHCZDLZNFP-UHFFFAOYSA-N	CCCCOC(=O)CCC
NPC160931	L-Radicamine A	(2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol	CHEMBL454551	10083681	255.11	-0.121	0.137	-0.715	6.0	5.0	102.18	3.0	2.0	InChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m0/s1	NEAQPVOYHYPSER-BVALORAHSA-N	OC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)c1ccc(c(c1)O)OC
NPC160951	Eupatorin	5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one	CHEMBL487402	97214	344.09	-3.835	2.595	3.075	7.0	2.0	98.36	4.0	3.0	InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3	KLAOKWJLUQKWIF-UHFFFAOYSA-N	COc1ccc(cc1O)c1cc(=O)c2c(cc(c(c2O)OC)OC)o1
NPC160952	MRNNMFMPNANLHB-SJHORNLWSA-N	n.a.	n.a.	n.a.	508.06	-3.848	1.587	4.165	12.0	5.0	188.65	1.0	7.0	InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3/t20-,22+,23-,25+/m1/s1	MRNNMFMPNANLHB-SJHORNLWSA-N	Cc1cc2cc3c(c(c2c(=O)o1)O)O[C@]1([C@H](c2c(c4C(=O)C=C(C(=O)c4c(c2O1)O)OC)O)O)[C@H]1[C@@H]3O1
NPC160953	AYKYOOPFBCOXSL-UHFFFAOYSA-N	n.a.	n.a.	26548	454.31	-5.953	4.704	5.984	4.0	1.0	59.67	2.0	6.0	InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2	AYKYOOPFBCOXSL-UHFFFAOYSA-N	c1cc(ccc1CC#N)O
NPC160961	TVQKRQLDABKLDX-RBVRWQSPSA-N	n.a.	n.a.	n.a.	504.24	-4.459	1.404	2.232	9.0	2.0	135.8	6.0	5.0	InChI=1S/C27H36O9/c1-23(2,32)16-11-18(29)26(5)15(25(16,4)17(28)12-19(30)33-6)7-9-24(3)20(14-8-10-34-13-14)35-22(31)21-27(24,26)36-21/h8,10,13,15-17,20-21,28,32H,7,9,11-12H2,1-6H3/t15-,16-,17+,20-,21-,24-,25+,26-,27-/m0/s1	TVQKRQLDABKLDX-RBVRWQSPSA-N	CC(C)([C@@H]1CC(=O)[C@]2(C)[C@@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4[C@@]23O4)[C@@]1(C)[C@@H](CC(=O)OC)O)O
NPC160962	LRSSYIWAUGXOKG-UHFFFAOYSA-N	n.a.	n.a.	n.a.	470.21	-4.655	3.962	5.939	5.0	3.0	79.15	9.0	4.0	InChI=1S/C30H30O5/c1-34-26-5-3-4-20(16-26)6-11-23-19-29(35-2)28(18-22-9-14-25(32)15-10-22)30(33)27(23)17-21-7-12-24(31)13-8-21/h3-5,7-10,12-16,19,31-33H,6,11,17-18H2,1-2H3	LRSSYIWAUGXOKG-UHFFFAOYSA-N	COc1cccc(CCc2cc(c(Cc3ccc(cc3)O)c(c2Cc2ccc(cc2)O)O)OC)c1
NPC160972	Protoapigenone	5,7-dihydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)chromen-4-one	CHEMBL414890	11644907	286.05	-2.758	0.912	1.267	6.0	3.0	107.97	1.0	3.0	InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-7,17-18,20H	DLMOVPAUHQQYHA-UHFFFAOYSA-N	C1=CC(C=CC1=O)(c1cc(=O)c2c(cc(cc2o1)O)O)O
NPC160975	OTRVEZNVCKAIQL-ACCUITESSA-N	n.a.	n.a.	5322107	236.18	-2.719	2.377	3.204	2.0	1.0	37.3	7.0	0.0	InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,10-11,17H,1,7-9H2,2-5H3/b13-11+	OTRVEZNVCKAIQL-ACCUITESSA-N	C=CC(C)(CCC/C(=C/C(=O)C=C(C)C)/C)O
NPC160997	LZNSJZIULKYEKR-UHFFFAOYSA-N	n.a.	n.a.	5318877	358.11	-3.812	2.045	2.588	7.0	3.0	109.36	3.0	4.0	InChI=1S/C32H37NO9/c1-19-13-14-25(40-28(36)22-10-7-6-8-11-22)31(18-38-20(2)34)27(39-21(3)35)26(24-16-32(19,31)42-30(24,4)5)41-29(37)23-12-9-15-33-17-23/h6-12,15,17,19,24-27H,13-14,16,18H2,1-5H3	LZNSJZIULKYEKR-UHFFFAOYSA-N	CC1CCC(C2(COC(=O)C)C(C(C3CC12OC3(C)C)OC(=O)c1cccnc1)OC(=O)C)OC(=O)c1ccccc1
NPC16100	IDFMBIWPULRZOJ-TYQDDMJRSA-N	n.a.	n.a.	5320601	463.33	-3.783	3.307	2.793	6.0	5.0	104.39	0.0	6.0	InChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26?,27-/m0/s1	IDFMBIWPULRZOJ-TYQDDMJRSA-N	C[C@H]1CC[C@H]2C(C)([C@@H]3[C@@H](CN2C1)[C@@H]1C[C@H]2[C@@H](C[C@@H]([C@H]4C[C@H](CC[C@]24C)O)O)[C@@]1(C[C@@H]3O)O)O
NPC161000	FFKCDLGZUKVOSI-DFWSKRRBSA-N	n.a.	n.a.	5322053	436.32	-4.134	2.638	3.145	5.0	4.0	97.99	6.0	4.0	InChI=1S/C26H44O5/c1-14(5-4-6-15(2)25(30)31)18-7-8-19-23(18)22(29)13-20-24(19)21(28)12-16-11-17(27)9-10-26(16,20)3/h14-24,27-29H,4-13H2,1-3H3,(H,30,31)/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,26-/m0/s1	FFKCDLGZUKVOSI-DFWSKRRBSA-N	CC(CCCC(C)C(=O)O)C1CCC2C1C(CC1C2C(C[C@@H]2CC(CC[C@]12C)O)O)O
NPC161003	ANWHCRZHFKQLIE-JYBIWHBTSA-N	n.a.	n.a.	n.a.	368.17	-5.826	4.621	5.318	1.0	1.0	20.23	4.0	2.0	InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,16-17,22H,1,8-13H2,2-6H3/t16-,17-,19+,20+/m1/s1	ANWHCRZHFKQLIE-JYBIWHBTSA-N	C=C[C@@](C)(CCC1=C(C)CC[C@@H]2C(C)(C)[C@@H](CC[C@@]12C)Br)O
NPC161023	ZQWCTWAOPTYJIS-AUQWCNHSSA-N	n.a.	n.a.	n.a.	237.21	-2.028	3.474	3.28	2.0	1.0	23.47	3.0	2.0	InChI=1S/C15H27NO/c1-4-6-12(2)9-13-10-15(3,17)14-7-5-8-16(14)11-13/h9,12,14,17H,4-8,10-11H2,1-3H3/b13-9-/t12-,14-,15-/m0/s1	ZQWCTWAOPTYJIS-AUQWCNHSSA-N	CCC[C@H](C)/C=C\1/C[C@@](C)([C@@H]2CCCN2C1)O
NPC161035	QOLRLLFJMZLYQJ-LOBDNJQFSA-N	n.a.	CHEMBL3185544	91453	430.31	-4.766	4.488	4.809	4.0	1.0	55.76	0.0	6.0	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1	QOLRLLFJMZLYQJ-LOBDNJQFSA-N	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C
NPC161037	NSBVLCNEJFYMMI-IWEQAKJLSA-N	n.a.	n.a.	n.a.	418.26	-2.666	1.125	0.527	8.0	6.0	139.84	6.0	3.0	InChI=1S/C21H38O8/c1-11(2)12-4-6-20(3)14(5-7-21(20,27)10-23)13(12)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h11-19,22-27H,4-10H2,1-3H3/t12-,13-,14-,15+,16+,17-,18+,19+,20+,21+/m1/s1	NSBVLCNEJFYMMI-IWEQAKJLSA-N	CC(C)[C@H]1CC[C@@]2(C)[C@H](CC[C@@]2(CO)O)[C@@H]1CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC16104	HBEWRUSPWIMDCH-UHFFFAOYSA-N	n.a.	n.a.	112466	184.22	-6.445	5.743	6.102	0.0	0.0	0.0	7.0	0.0	InChI=1S/C13H28/c1-6-7-8-12(4)13(5)10-9-11(2)3/h11-13H,6-10H2,1-5H3	HBEWRUSPWIMDCH-UHFFFAOYSA-N	CCCCC(C)C(C)CCC(C)C
NPC161045	Vibsanol B	[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-(3-hydroxy-4-methylpent-4-enyl)-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate	CHEMBL454851	11144536	432.25	-3.678	1.291	2.334	6.0	3.0	104.06	8.0	1.0	InChI=1S/C25H36O6/c1-17(2)15-23(29)31-22-10-13-24(5,12-8-20(27)18(3)4)11-7-19(16-26)21(28)9-14-25(22,6)30/h7,9-10,13-15,20,22,26-27,30H,3,8,11-12,16H2,1-2,4-6H3/b13-10+,14-9+,19-7-/t20?,22-,24-,25-/m1/s1	NROSZFYAWYCTMA-XZHYIBAESA-N	CC(=CC(=O)O[C@@H]1/C=C/[C@](C)(C/C=C(/CO)\C(=O)/C=C/[C@@]1(C)O)CCC(C(=C)C)O)C
NPC161056	OJKXLUIFUZRGOO-SFTDATJTSA-N	n.a.	n.a.	44474259	458.19	-5.062	3.357	3.586	8.0	0.0	89.52	13.0	3.0	InChI=1S/C25H30O8/c1-16(26)30-13-20(9-18-5-7-22(28-3)24(11-18)29-4)21(14-31-17(2)27)10-19-6-8-23-25(12-19)33-15-32-23/h5-8,11-12,20-21H,9-10,13-15H2,1-4H3/t20-,21-/m0/s1	OJKXLUIFUZRGOO-SFTDATJTSA-N	CC(=O)OC[C@H](Cc1ccc(c(c1)OC)OC)[C@@H](Cc1ccc2c(c1)OCO2)COC(=O)C
NPC161065	Neemfruitin B	[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate	CHEMBL1214758	46919586	526.33	-4.813	3.626	4.638	6.0	1.0	85.36	4.0	6.0	InChI=1S/C32H46O6/c1-17(33)36-27-18(15-20(37-27)26-29(4,5)38-26)19-9-10-21-30(19,6)13-11-22-31(7)14-12-24(34)28(2,3)23(31)16-25(35)32(21,22)8/h10,12,14,18-20,22-23,25-27,35H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,27-,30-,31+,32-/m0/s1	XMCMUDYVTGMGFJ-BUPBKBOZSA-N	CC(=O)O[C@@H]1[C@@H](C[C@H]([C@H]2C(C)(C)O2)O1)[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@H]([C@@]21C)O
NPC161066	SHIKPQXKXYEXCO-FUGQZAENSA-N	n.a.	n.a.	n.a.	918.08	-7.102	0.132	0.639	25.0	11.0	410.54	3.0	9.0	InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-54H,7H2/t19-,31+,34+,35+,41-/m0/s1	SHIKPQXKXYEXCO-FUGQZAENSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@H]3[C@@H]([C@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c3c1c1c(cc(c(c1o3)O)O)C(=O)O2)O)O
NPC16107	2,3,9,10-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline	2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline	CHEMBL187892	5417	355.18	-2.443	3.035	2.653	5.0	0.0	40.16	4.0	4.0	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3	AEQDJSLRWYMAQI-UHFFFAOYSA-N	COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC
NPC161076	RFSLPOAJKCLJFP-UMRBKABCSA-N	n.a.	n.a.	n.a.	498.21	-3.427	-0.129	0.716	11.0	4.0	169.05	4.0	5.0	InChI=1S/C24H34O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12-17,19,27-28,30-31H,6-9H2,1-5H3/t12-,13-,14-,15-,16+,17-,19-,20-,21+,22+,23-,24-/m0/s1	RFSLPOAJKCLJFP-UMRBKABCSA-N	CC(=O)O[C@H]1C[C@H]2[C@@](CO2)([C@H]2[C@@H]([C@@H]3C[C@@H]([C@]4(C)[C@]([C@H](C(=O)[C@]12C)O)([C@@]3(C)CO4)O)O)O)OC(=O)C
NPC161083	GPHSJPVUEZFIDE-AWHLUUNLSA-N	n.a.	n.a.	n.a.	398.19	-1.395	-0.405	0.321	8.0	5.0	136.68	3.0	4.0	InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11+,13+,14-,15+,16+,17-,18-,20+/m0/s1	GPHSJPVUEZFIDE-AWHLUUNLSA-N	C[C@H]1C[C@]2(C=C(C)C3(CC3)[C@](C)([C@H]2C1=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC161088	ILRCGYURZSFMEG-PEBLQZBPSA-N	n.a.	n.a.	42433492	300.12	-0.772	-0.294	-0.637	7.0	5.0	119.61	5.0	2.0	InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13+,14-/m1/s1	ILRCGYURZSFMEG-PEBLQZBPSA-N	c1cc(ccc1CCO[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC161097	Hexadecanoic Acid Methyl Ester	methyl hexadecanoate	CHEMBL335125	8181	270.26	-6.655	4.273	7.184	2.0	0.0	26.3	15.0	0.0	InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3	FLIACVVOZYBSBS-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OC
NPC161102	JQZBIMJLEOYQFP-UHFFFAOYSA-N	n.a.	n.a.	5318884	328.29	-4.781	3.583	3.886	2.0	2.0	29.26	0.0	5.0	InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23)8-10-21(15,2)19(17)9-11-22(18,20)13-24(14)3/h15-17,19-20H,4-13,23H2,1-3H3	JQZBIMJLEOYQFP-UHFFFAOYSA-N	CC1=C2CCC3C4CCC5CC(CCC5(C)C4CCC23CN1C)N
NPC161103	VQWZLGYZILZLOV-IPUKRSQLSA-N	n.a.	n.a.	15349718	452.22	-4.676	3.961	5.903	6.0	3.0	96.22	10.0	2.0	InChI=1S/C30H48O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)17-25)16-21(32)24-27(5)10-9-23(33)26(3,4)22(27)8-11-29(24,28)7/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,27-,28+,29+,30+/m0/s1	VQWZLGYZILZLOV-IPUKRSQLSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)CO
NPC161108	4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline	4-(1,3-benzothiazol-2-yl)-2-methylaniline	CHEMBL11825	384525	240.07	-4.524	3.457	3.731	2.0	2.0	38.91	1.0	3.0	InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3	IDBCUMFOZBUJCL-UHFFFAOYSA-N	Cc1cc(ccc1N)c1nc2ccccc2s1
NPC161120	JBGYSAVRIDZNKA-JTQUVZFUSA-N	n.a.	n.a.	n.a.	800.49	-3.887	2.996	3.202	14.0	9.0	228.22	7.0	7.0	InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,39-,40+,41-,42+/m0/s1	JBGYSAVRIDZNKA-JTQUVZFUSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O[C@@H]1O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H]([C@H]3[C@H](CC[C@@]23C)[C@@]2(C)CC[C@@H](C(C)(C)O)O2)O)[C@]2(C)CC[C@@H](C(C)(C)[C@H]12)O)O)O)O)O)O
NPC161123	DVBPETFXQYSHLJ-UHFFFAOYSA-N	n.a.	n.a.	5316862	222.05	-2.118	1.413	1.379	5.0	1.0	68.9	2.0	2.0	InChI=1S/C11H10O5/c1-14-10-6-3-4-9(13)16-8(6)5-7(12)11(10)15-2/h3-5,12H,1-2H3	DVBPETFXQYSHLJ-UHFFFAOYSA-N	COc1c2ccc(=O)oc2cc(c1OC)O
NPC16113	HNJXWEFPOBKGBH-MLRPEZOZSA-N	n.a.	n.a.	11995713	778.41	-3.771	1.935	2.589	14.0	8.0	232.9	7.0	7.0	InChI=1S/C41H62O14/c1-19-9-14-41(36(51)55-34-30(47)27(44)26(43)22(18-42)52-34)16-15-39(5)20(21(41)17-19)7-8-24-38(4)12-11-25(37(2,3)23(38)10-13-40(24,39)6)53-35-31(48)28(45)29(46)32(54-35)33(49)50/h7,21-32,34-35,42-48H,1,8-18H2,2-6H3,(H,49,50)/t21-,22-,23?,24-,25?,26-,27+,28+,29+,30-,31-,32+,34+,35-,38+,39-,40-,41+/m1/s1	HNJXWEFPOBKGBH-MLRPEZOZSA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(C(C)(C)C5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)[C@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC161135	KQDOTXAUJBODDM-STUNQXDBSA-N	n.a.	n.a.	5280665	592.18	-4.406	1.357	1.72	14.0	5.0	199.9	13.0	3.0	InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1	KQDOTXAUJBODDM-STUNQXDBSA-N	COc1cc(/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2OC(=O)/C=C/c2cc(c(c(c2)OC)O)OC)O)O)cc(c1O)OC
NPC161146	QTJGELCKRFLMOF-UHFFFAOYSA-N	n.a.	n.a.	5316091	397.15	-3.938	3.184	3.349	7.0	0.0	66.46	4.0	5.0	InChI=1S/C22H23NO6/c1-12-14-4-5-17-22(29-11-26-17)16(14)9-23(2)21(12)15-8-19-18(27-10-28-19)6-13(15)7-20(24)25-3/h4-6,8,12,21H,7,9-11H2,1-3H3	QTJGELCKRFLMOF-UHFFFAOYSA-N	CC1c2ccc3c(c2CN(C)C1c1cc2c(cc1CC(=O)OC)OCO2)OCO3
NPC16115	ROEJQGVUASDUCK-SREVYHEPSA-N	n.a.	n.a.	9985484	570.32	-3.59	4.182	7.124	8.0	4.0	117.84	18.0	2.0	InChI=1S/C33H46O8/c1-23-28(35)33(41-5)25(30(37)31(23)39-3)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24-29(36)27(38-2)22-26(34)32(24)40-4/h6-7,22H,8-21H2,1-5H3/b7-6-	ROEJQGVUASDUCK-SREVYHEPSA-N	CC1=C(C(=O)C(=C(C1=O)OC)CCCCCCC/C=C\CCCCCCCC1=C(C(=O)C=C(C1=O)OC)OC)OC
NPC161151	(17-Acetyl-3,8,14,17-Tetrahydroxy-10,13-Dimethyl-1,2,3,4,7,9,11,12,15,16-Decahydrocyclopenta[A]Phenanthren-12-Yl) 4-Hydroxybenzoate	(17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl) 4-hydroxybenzoate	CHEMBL1989993	435955	500.24	-3.626	1.411	2.294	8.0	5.0	144.52	4.0	5.0	InChI=1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3	IMRGSWAJVVVYOW-UHFFFAOYSA-N	CC(=O)C1(CCC2(C1(C)C(CC1C3(C)CCC(CC3=CCC21O)O)OC(=O)c1ccc(cc1)O)O)O
NPC161155	4-{(4'-O-Acetyl-Alpha-L-Rhamnosyloxy)Benzyl}Isothiocyanate	[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl] acetate	CHEMBL260025	10291650	353.09	-3.21	1.522	2.535	7.0	2.0	97.58	6.0	2.0	InChI=1S/C16H19NO6S/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1	WVUZLAMBBZISKM-QOYUQHOESA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1ccc(cc1)CN=C=S)O)O)OC(=O)C
NPC161159	Ethylbrevifolin Carboxylate	ethyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate	CHEMBL567077	5487248	320.05	-4.063	0.692	1.695	8.0	5.0	140.59	2.0	3.0	InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3	JSEPSLOCPQODTM-UHFFFAOYSA-N	CCOC(=O)C1CC(=O)c2c1c1c(cc(c(c1O)O)O)c(=O)o2
NPC161162	UJGXCOFZMJCRLN-YDDBCJSBSA-N	n.a.	n.a.	n.a.	345.3	-4.15	4.17	4.892	2.0	1.0	23.47	2.0	4.0	InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1	UJGXCOFZMJCRLN-YDDBCJSBSA-N	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)N(C)C
NPC161171	XQCGNURMLWFQJR-IUVJWIOASA-N	n.a.	n.a.	n.a.	548.3	-3.665	1.954	2.081	9.0	4.0	138.82	5.0	6.0	InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22+,23+,25?,26-,27-,28+,29+,30+/m1/s1	XQCGNURMLWFQJR-IUVJWIOASA-N	C[C@@H]1[C@H]([C@H](CC(O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@H]3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)OC)O
NPC161176	WBPZNCHVMHZWPE-MZNXIEEBSA-N	n.a.	n.a.	10940088	504.16	-2.988	0.608	1.137	11.0	6.0	183.21	10.0	3.0	InChI=1S/C25H28O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h4-11,20,22-25,27-29,31-33H,2-3,12H2,1H3/b9-6+/t20-,22-,23+,24-,25-/m1/s1	WBPZNCHVMHZWPE-MZNXIEEBSA-N	CC(=O)CCc1ccc(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)O1)O)O)O)O
NPC161184	XSPNWBBGKPFXRL-VXHJDCNLSA-N	n.a.	n.a.	15786200	468.32	-5.022	4.241	4.91	4.0	2.0	66.76	0.0	7.0	InChI=1S/C30H44O4/c1-24(2)19-10-13-27(5)20(25(19,3)12-11-21(24)31)9-8-18-22-29(7,33)28(6)15-17-30(22,23(32)34-28)16-14-26(18,27)4/h8-9,19-21,31,33H,10-17H2,1-7H3/t19-,20+,21-,25-,26+,27+,28-,29-,30+/m0/s1	XSPNWBBGKPFXRL-VXHJDCNLSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C=CC4=C5[C@@](C)([C@]6(C)CC[C@@]5(CC[C@@]34C)C(=O)O6)O)[C@@]2(C)CC[C@@H]1O
NPC161187	Kaurenoic Acid	n.a.	CHEMBL489140	73062	302.22	-4.363	3.582	4.542	2.0	1.0	37.3	1.0	4.0	InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1	NIKHGUQULKYIGE-OTCXFQBHSA-N	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
NPC16119	Irisquinone A	2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione	CHEMBL461167	5318483	374.28	-3.662	4.832	7.15	3.0	2.0	49.69	15.0	1.0	InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-	YYCCUFKHCNSRIA-HJWRWDBZSA-N	CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC
NPC161190	KVOVLZYNXYSDNA-MFYGHKCCSA-N	n.a.	n.a.	5320229	345.16	-1.979	1.962	1.359	6.0	1.0	58.18	3.0	5.0	InChI=1S/C25H30O6/c1-6-27-18(3)31-25(4,5)13-7-8-17(2)11-14-29-24-19-9-10-23(26)30-22(19)16-21-20(24)12-15-28-21/h7,9-13,15-16,18H,6,8,14H2,1-5H3/b13-7+,17-11+	KVOVLZYNXYSDNA-MFYGHKCCSA-N	CCOC(C)OC(C)(C)/C=C/C/C(=C/COc1c2ccc(=O)oc2cc2c1cco2)/C
NPC161196	7,2',6'-Trimethoxy-6'',6''-Dimethylpyrano-(3',4':2'',3'')-Chalcone	(Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxy-3-phenylprop-2-en-1-one	CHEMBL508495	10452362	380.16	-5.91	4.573	4.591	5.0	0.0	53.99	6.0	3.0	InChI=1S/C23H24O5/c1-23(2)12-11-16-19(28-23)14-20(26-4)21(22(16)27-5)17(24)13-18(25-3)15-9-7-6-8-10-15/h6-14H,1-5H3/b18-13-	KLIBVTLWIJEYNK-AQTBWJFISA-N	CO/C(=C\C(=O)c1c(OC)cc2c(c1OC)C=CC(O2)(C)C)/c1ccccc1
NPC1612	Butin	(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one	CHEMBL451168	92775	272.07	-3.914	2.289	2.201	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O
NPC161200	VWKZQYYMLCKKEW-CCYMNORKSA-N	n.a.	n.a.	n.a.	206.02	-3.118	1.032	1.061	5.0	2.0	91.67	0.0	2.0	InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,38-,39+,40+,41-/m0/s1	VWKZQYYMLCKKEW-CCYMNORKSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@H]([C@@H]4[C@H](CC[C@@]34C)[C@]3(C)C[C@@H]([C@H](C(C)(C)O)O3)O)O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC161202	ZDZPERPGSFSQEA-UHFFFAOYSA-N	n.a.	n.a.	n.a.	274.05	-3.108	0.785	1.454	6.0	2.0	96.97	1.0	3.0	InChI=1S/C14H10O6/c1-6-2-10(16)9-5-19-11-4-7(15)3-8(14(17)18)12(11)13(9)20-6/h2-4,15H,5H2,1H3,(H,17,18)	ZDZPERPGSFSQEA-UHFFFAOYSA-N	Cc1cc(=O)c2COc3cc(cc(c3-c2o1)C(=O)O)O
NPC161203	Pacharin	3-methoxy-2-methylbenzo[b][1]benzoxepine-1,7-diol	CHEMBL482048	11851219	270.09	-4.121	3.488	4.124	4.0	2.0	58.92	1.0	3.0	InChI=1S/C16H14O4/c1-9-14(19-2)8-10-6-7-11-12(17)4-3-5-13(11)20-16(10)15(9)18/h3-8,17-18H,1-2H3	OZKUMALKRPIULU-UHFFFAOYSA-N	Cc1c(cc2C=Cc3c(cccc3Oc2c1O)O)OC
NPC161206	QDFFAXSMLUUJSG-UHFFFAOYSA-N	n.a.	n.a.	105118	321.12	-3.397	0.521	0.691	7.0	2.0	97.85	6.0	2.0	InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h6-8H,1,3-5H2,2H3	QDFFAXSMLUUJSG-UHFFFAOYSA-N	C=C1CCCc2c1ccc1-c3c(c(C)co3)C(=O)C(=O)c21
NPC161229	WTQYWNWRJNXDEG-AQBKWJQSSA-N	n.a.	n.a.	6710677	305.16	-1.619	0.842	1.174	5.0	2.0	70.0	5.0	3.0	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1	WTQYWNWRJNXDEG-AQBKWJQSSA-N	CN1C2C[C@@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)c1ccccc1
NPC161238	FLRGNOFPZHOVBJ-HAJIUMPOSA-N	n.a.	n.a.	n.a.	390.13	-3.567	1.731	1.836	8.0	2.0	118.73	1.0	7.0	InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10-,11+,12-,13+,14+,15+,18-,19-,20+/m1/s1	FLRGNOFPZHOVBJ-HAJIUMPOSA-N	C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@H]1C[C@@H]([C@]1(C)[C@H]2[C@H]2[C@H]3[C@@H]([C@@]1(C(=O)O2)O)O3)O
NPC161239	Orthosiphol I	[(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate	CHEMBL465222	10674582	570.25	-4.387	1.64	3.131	10.0	2.0	153.5	8.0	4.0	InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(35)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(39-16(2)32)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1	RJWRSVTYTNSBOB-FYEHOKTBSA-N	C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C
NPC161249	ROSZLESPLNBVCZ-MTJIALIYSA-N	n.a.	n.a.	11791717	344.16	-4.29	3.657	3.566	5.0	2.0	68.15	6.0	3.0	InChI=1S/C20H24O5/c1-12(8-14-4-6-16(21)18(9-14)23-3)13(2)20(22)15-5-7-17-19(10-15)25-11-24-17/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13+,20-/m1/s1	ROSZLESPLNBVCZ-MTJIALIYSA-N	C[C@H](Cc1ccc(c(c1)OC)O)[C@H](C)[C@H](c1ccc2c(c1)OCO2)O
NPC161250	USHSLSBRZVGBSC-AITOLQSLSA-N	n.a.	n.a.	10713942	366.2	-2.254	0.763	1.336	6.0	2.0	93.06	1.0	4.0	InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,15-16,21,24H,4-11H2,1-3H3/t12-,15-,16+,17-,18+,19-,20-/m1/s1	USHSLSBRZVGBSC-AITOLQSLSA-N	C[C@@H]1C(=O)[C@H]([C@H]2[C@](C)(CCC[C@]2(C)[C@]21CC[C@]1(CC(=O)OC1)O2)CO)O
NPC161252	XJZGNVBLVFOSKJ-MWZFNLIGSA-N	n.a.	n.a.	n.a.	436.36	-4.165	4.471	4.425	4.0	4.0	80.92	6.0	4.0	InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1	XJZGNVBLVFOSKJ-MWZFNLIGSA-N	C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@@H]1C[C@H]3O)O)CO
NPC161259	CMGWGNNIXJOCTA-PCKAXAMFSA-N	n.a.	n.a.	102004643	468.24	-4.588	0.97	1.939	9.0	4.0	142.75	5.0	6.0	InChI=1S/C24H36O9/c1-12(25)31-11-23(29)14-5-6-15-21-10-32-24(30,22(15,9-14)19(23)28)18(33-13(2)26)17(21)20(3,4)8-7-16(21)27/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17-,18+,19+,21-,22+,23-,24?/m1/s1	CMGWGNNIXJOCTA-PCKAXAMFSA-N	CC(=O)OC[C@]1([C@@H]2CC[C@H]3[C@]45COC([C@H]([C@@H]5C(C)(C)CC[C@H]4O)OC(=O)C)([C@]3(C2)[C@@H]1O)O)O
NPC16126	ZTSAUZOTPDUDQM-RFIZXXDFSA-N	n.a.	n.a.	10371086	653.28	-3.637	1.719	3.305	12.0	9.0	217.24	0.0	6.0	InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-26-20-27-31(39-24(5)35)42-32(40-25(6)36)34(27)28(21-26)33(7,18-17-22(3)9-2)23(4)19-29(34)37/h9,13-16,20,23,26,28-29,31-32,37H,2-3,8,10-12,17-19,21H2,1,4-7H3/b14-13-,16-15-	ZTSAUZOTPDUDQM-RFIZXXDFSA-N	CCCCC/C=C\C=C/C(=O)OC1C=C2C(OC(=O)C)OC(C32C(C1)C(C)(CCC(=C)C=C)C(C)CC3O)OC(=O)C
NPC161279	NUMKZMRCFMHDGU-TVNMOFEKSA-N	n.a.	n.a.	n.a.	636.42	-3.753	4.249	4.021	9.0	6.0	149.07	4.0	6.0	InChI=1S/C36H60O9/c1-18(2)13-19-15-36(8,45-31-29(42)28(41)27(40)23(17-37)44-31)20-9-12-34(6)26(20)22(43-19)14-24-33(5)11-10-25(39)32(3,4)30(33)21(38)16-35(24,34)7/h13,19-31,37-42H,9-12,14-17H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1	NUMKZMRCFMHDGU-TVNMOFEKSA-N	CC(=C[C@H]1C[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@H]2[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4[C@H](C[C@@]32C)O)O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC161286	HYRIBJKURUMLHW-HFCJRHEYSA-N	n.a.	n.a.	n.a.	404.18	-4.111	3.32	3.354	7.0	0.0	88.13	5.0	4.0	InChI=1S/C22H28O7/c1-6-11(3)18(23)27-14-9-8-13-10-22(26-7-2)15(12(4)19(24)29-22)17-21(13,5)16(14)20(25)28-17/h6,13-14,16-17H,7-10H2,1-5H3/b11-6-/t13-,14+,16-,17+,21+,22+/m1/s1	HYRIBJKURUMLHW-HFCJRHEYSA-N	C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2C[C@]3(C(=C(C)C(=O)O3)[C@H]3[C@]2(C)[C@H]1C(=O)O3)OCC
NPC161291	LOFDEIYZIAVXHE-HTQZYQBOSA-N	n.a.	n.a.	94259	141.12	0.168	0.184	-0.553	2.0	1.0	23.47	1.0	2.0	InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8-/m1/s1	LOFDEIYZIAVXHE-HTQZYQBOSA-N	C1C[C@@H]2[C@H](CCN2C1)CO
NPC161293	Gardoside	(1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid	CHEMBL3622810	46173850	374.12	-1.005	-0.586	-0.759	10.0	6.0	166.14	4.0	3.0	InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1	JSKCJJNYSGWZDU-RQJSCMEKSA-N	C=C1[C@H](C[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O)O
NPC161295	BTASCTDNNBFHIV-BGEFCBMJSA-N	n.a.	n.a.	5315893	538.26	-4.599	1.281	2.39	8.0	3.0	130.36	6.0	5.0	InChI=1S/C31H38O8/c1-17-21(33)16-29(37)26(36)31-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-28(31,6)25(38-19(3)32)24(35)30(17,31)27(29,4)5/h7-13,17,22,24-26,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24+,25+,26-,28+,29-,30?,31?/m1/s1	BTASCTDNNBFHIV-BGEFCBMJSA-N	C[C@@H]1C(=O)C[C@]2([C@H](C34C(=C)[C@H](CC[C@@]3(C)[C@H]([C@@H](C14C2(C)C)O)OC(=O)C)OC(=O)/C=C/c1ccccc1)O)O
NPC161297	ANDTZZMWLINDGL-SELBCVKXSA-N	n.a.	n.a.	n.a.	362.17	-2.338	1.335	2.762	6.0	3.0	96.22	4.0	2.0	InChI=1S/C20H26O6/c1-7-10(2)19(23)25-15-9-16(20(5,6)24)26-18-13(11(15)3)8-14(21)12(4)17(18)22/h7-8,15-16,21-22,24H,3,9H2,1-2,4-6H3/b10-7-/t15-,16+/m1/s1	ANDTZZMWLINDGL-SELBCVKXSA-N	C/C=C(/C)\C(=O)O[C@@H]1C[C@@H](C(C)(C)O)Oc2c(cc(c(C)c2O)O)C1=C
NPC161304	1-(2-Hydroxy-4-Methylphenyl)Propan-1,2-Dione	1-(2-hydroxy-4-methylphenyl)propane-1,2-dione	CHEMBL1795989	53355239	178.06	-2.128	1.816	2.132	3.0	1.0	54.37	2.0	1.0	InChI=1S/C10H10O3/c1-6-3-4-8(9(12)5-6)10(13)7(2)11/h3-5,12H,1-2H3	OXDKWKNIBKTRLQ-UHFFFAOYSA-N	Cc1ccc(c(c1)O)C(=O)C(=O)C
NPC161316	CXENHBSYCFFKJS-DZKMRSEMSA-N	n.a.	n.a.	5353086	204.19	-4.472	3.977	4.548	0.0	0.0	0.0	6.0	0.0	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12-	CXENHBSYCFFKJS-DZKMRSEMSA-N	C=C/C(=C/C/C=C(/C)\CCC=C(C)C)/C
NPC16132	GQIQHIKIDCFTCU-HKQJUHHRSA-N	n.a.	n.a.	21635710	304.2	-3.343	1.798	1.96	3.0	2.0	49.69	0.0	6.0	InChI=1S/C19H28O3/c1-12-15-13(20)9-17-6-5-16(2,10-17)4-3-14(17)18(15)7-8-19(12,21)22-11-18/h5-6,12-15,20-21H,3-4,7-11H2,1-2H3/t12-,13+,14+,15-,16+,17+,18+,19+/m1/s1	GQIQHIKIDCFTCU-HKQJUHHRSA-N	C[C@@H]1[C@@H]2[C@H](C[C@@]34C=C[C@](C)(CC[C@@H]4[C@]42CC[C@]1(O)OC4)C3)O
NPC161334	AMOGMTLMADGEOQ-PGZHIOPHSA-N	n.a.	n.a.	45358011	440.13	-3.709	0.195	0.9	11.0	4.0	169.05	1.0	6.0	InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6+,7-,8+,9-,10+,11-,15?,17?,18?,19+,20+/m0/s1	AMOGMTLMADGEOQ-PGZHIOPHSA-N	C[C@H]1C(=O)O[C@H]2[C@H](C34[C@H]5[C@@H]([C@@H](C(C)(C)C)C63[C@H](C(=O)OC6O[C@@]4(C(=O)O5)[C@@]12O)O)O)O
NPC16134	JSHJOTDLYIHRKJ-VQTJNVASSA-N	n.a.	n.a.	n.a.	340.13	-3.496	2.848	3.946	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,19-22,24H,9H2,1-2H3/t19-,20+/m0/s1	JSHJOTDLYIHRKJ-VQTJNVASSA-N	CC(=CCc1c(cc2c(c1O)C(=O)[C@@H]([C@@H](c1ccccc1)O2)O)O)C
NPC161360	RDIMTXDFGHNINN-UHFFFAOYSA-N	n.a.	n.a.	93484	278.19	-3.365	3.051	3.647	3.0	3.0	60.69	9.0	0.0	InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3	RDIMTXDFGHNINN-UHFFFAOYSA-N	CCCCCCCC(C(CC#CC#CC(C=C)O)O)O
NPC161361	SULWOTZUSYCRIP-CFUOYWMPSA-N	n.a.	n.a.	14379832	152.12	-2.846	2.645	2.595	1.0	0.0	9.23	2.0	1.0	InChI=1S/C10H16O/c1-8(2)4-5-10-6-9(3)7-11-10/h4-5,9-10H,1,6-7H2,2-3H3/b5-4+/t9-,10+/m1/s1	SULWOTZUSYCRIP-CFUOYWMPSA-N	C=C(C)/C=C/[C@H]1C[C@@H](C)CO1
NPC161371	PFDASSVZAKOTME-GDFILEEQSA-N	n.a.	n.a.	n.a.	432.29	-1.715	1.413	2.361	5.0	3.0	86.99	1.0	5.0	InChI=1S/C26H40O5/c1-15-20(29)21(30)31-26(15)13-12-24(4)17-6-7-18-22(2,16(17)8-11-25(24,26)5)10-9-19(28)23(18,3)14-27/h15,18-20,27-29H,6-14H2,1-5H3/t15-,18-,19+,20-,22-,23-,24+,25+,26+/m1/s1	PFDASSVZAKOTME-GDFILEEQSA-N	C[C@@H]1[C@H](C(=O)O[C@]21CC[C@@]1(C)C3=C(CC[C@]21C)[C@@]1(C)CC[C@@H]([C@](C)(CO)[C@@H]1CC3)O)O
NPC161374	LLMKHWMZTMSENL-GRWKKFABSA-N	n.a.	n.a.	101010462	778.38	-5.009	2.897	3.45	15.0	3.0	187.13	7.0	8.0	InChI=1S/C40H58O15/c1-18-34(43)29(46-6)17-32(47-18)52-36-20(3)49-31(16-28(36)42)51-35-19(2)48-30(15-27(35)41)50-22-11-12-39(4)21(13-22)7-8-23-25(39)10-9-24-26-14-33(53-37(23)44)54-40(26,5)55-38(24)45/h7,9,18-20,22-23,25-36,41-43H,8,10-17H2,1-6H3/b24-9+/t18-,19+,20+,22-,23+,25-,26-,27+,28-,29+,30-,31-,32+,33?,34-,35+,36+,39-,40?/m0/s1	LLMKHWMZTMSENL-GRWKKFABSA-N	C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C/C=C/2\[C@@H]4CC(OC3=O)OC4(C)OC2=O)C1)OC)O
NPC16138	DPPRYNPDEDQLAA-UHFFFAOYSA-N	n.a.	n.a.	10016283	276.09	-3.671	2.864	3.52	4.0	1.0	55.12	1.0	4.0	InChI=1S/C17H12N2O2/c1-19-13-9-5-3-7-11(13)14(17(20)21)15-16(19)10-6-2-4-8-12(10)18-15/h2-9H,1H3,(H,20,21)	DPPRYNPDEDQLAA-UHFFFAOYSA-N	Cn1c2ccccc2c(c2-c1c1ccccc1n2)C(=O)O
NPC161392	QJDGTTCAEQPSJA-ACCUITESSA-N	n.a.	n.a.	14999388	600.31	-1.578	3.717	3.025	7.0	0.0	51.24	0.0	13.0	InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3/b13-11+	QJDGTTCAEQPSJA-ACCUITESSA-N	CCCCCCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O
NPC161393	OTZOQIRIWXIAMN-JRZXUPDESA-O	n.a.	n.a.	n.a.	727.19	-4.256	1.45	2.127	17.0	11.0	279.98	7.0	7.0	InChI=1S/C35H34O17/c1-12-25(40)28(43)30(45)34(48-12)47-11-23-27(42)29(44)31(46)35(51-23)52-33-17-10-20(13-2-4-15(36)5-3-13)49-21-8-16(37)9-22(24(17)21)50-32(33)14-6-18(38)26(41)19(39)7-14/h2-10,12,23,25,27-31,34-35,40,42-46H,11H2,1H3,(H4-,36,37,38,39,41)/p+1/t12-,23-,25-,27-,28+,29+,30+,31-,34+,35+/m1/s1	OTZOQIRIWXIAMN-JRZXUPDESA-O	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC2=C(c3cc(c(c(c3)O)O)O)Oc3cc(cc4c3c2cc(c2ccc(cc2)O)[o+]4)O)O)O)O)O1)O)O)O
NPC161405	HPOHAUWWDDPHRS-NXEZZACHSA-N	n.a.	n.a.	11367127	154.14	-2.209	2.959	3.034	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m1/s1	HPOHAUWWDDPHRS-NXEZZACHSA-N	CC(C)[C@H]1CCC(=C[C@H]1O)C
NPC161420	PDEQYQCQYAQJPN-UHFFFAOYSA-N	n.a.	n.a.	5317465	244.06	-1.097	-0.186	-0.284	7.0	5.0	127.45	5.0	1.0	InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2	PDEQYQCQYAQJPN-UHFFFAOYSA-N	c1c(cc(c(c1O)O)O)C(=O)OCC(CO)O
NPC161423	Testosterone	(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one	CHEMBL386630	6013	288.21	-2.908	3.26	3.262	2.0	1.0	37.3	0.0	4.0	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1	MUMGGOZAMZWBJJ-DYKIIFRCSA-N	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)O
NPC161431	BNUBFEHGKQEPIQ-UHFFFAOYSA-N	n.a.	n.a.	622343	281.11	-4.769	4.125	4.511	4.0	0.0	44.49	1.0	4.0	InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-11-14(10)18-16-12(7-9-20-16)15(11)19-3/h4-9H,1-3H3	BNUBFEHGKQEPIQ-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc3c2nc2c(cco2)c3OC)O1
NPC161434	3-O-Beta-D-Xylopyranosyl-3Beta-Hydroxyurs-12,18(19)-Dien-28-Oic Acid 28-Beta-D-Glucopyranosyl Ester	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate	CHEMBL2269905	76312408	748.44	-4.057	3.778	3.818	12.0	7.0	195.6	6.0	7.0	InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-27,29-35,42-48H,9-19H2,1-7H3/t20-,23-,24-,25+,26-,27+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1	LAJREHMDUQCCEI-NFIAZQJGSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C2=C1C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC161439	UTQWTHAXMBKRPI-FUQNDXKWSA-N	n.a.	n.a.	n.a.	354.11	-4.065	2.934	3.812	6.0	3.0	92.29	4.0	4.0	InChI=1S/C20H18O6/c1-11(9-21)2-3-13-15(22)5-4-14(20(13)23)17-6-12-7-18-19(25-10-24-18)8-16(12)26-17/h2,4-8,21-23H,3,9-10H2,1H3/b11-2-	UTQWTHAXMBKRPI-FUQNDXKWSA-N	C/C(=C/Cc1c(ccc(c2cc3cc4c(cc3o2)OCO4)c1O)O)/CO
NPC161473	Tricyclohumuladiol	n.a.	CHEMBL465350	15647027	238.19	-3.753	3.718	3.564	2.0	2.0	40.46	0.0	3.0	InChI=1S/C15H26O2/c1-13(2)7-10-12(13)9-8-14(9,3)11(16)5-6-15(10,4)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14-,15+/m1/s1	USFOCJBPTUMHRF-DNNYSMPMSA-N	CC1(C)C[C@H]2[C@H]1[C@H]1C[C@@]1(C)[C@@H](CC[C@]2(C)O)O
NPC161480	UZGKHWTVPCRGAY-UHFFFAOYSA-N	n.a.	n.a.	327720	282.13	-4.139	3.086	4.64	3.0	2.0	57.53	1.0	3.0	InChI=1S/C18H18O3/c1-9-8-14-13(17(11(3)19)18(9)21)6-4-12-5-7-15(20)10(2)16(12)14/h5,7-8,20-21H,4,6H2,1-3H3	UZGKHWTVPCRGAY-UHFFFAOYSA-N	Cc1cc2-c3c(C)c(ccc3CCc2c(C(=O)C)c1O)O
NPC161493	2Alpha-Acetoxy-4Alpha,6Alpha-Dihydroxy-1Beta,5Alphah-Guai-9(10),11(13)-Dien-12,8Alpha-Olide	[(3aS,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate	CHEMBL1911136	54671718	322.14	-2.546	1.487	1.114	6.0	2.0	93.06	2.0	3.0	InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11-,12-,13+,14-,15-,17+/m0/s1	WCZBMGWSWYHCAA-PDNFSXIVSA-N	CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H]([C@@H]2O)C(=C)C(=O)O1)C)(C)O
NPC161496	FMSFBVNDANCOGZ-UTNBSYOWSA-N	n.a.	n.a.	21672630	484.32	-4.23	4.486	4.525	5.0	2.0	91.67	2.0	5.0	InChI=1S/C30H44O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-21,23H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,23+,27+,28-,29+,30-/m1/s1	FMSFBVNDANCOGZ-UTNBSYOWSA-N	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O
NPC1615	FQEQMASDZFXSJI-HDYSRYHKSA-N	n.a.	n.a.	71056954	244.16	-1.398	1.775	1.972	3.0	0.0	25.24	0.0	4.0	InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12-,13+/m1/s1	FQEQMASDZFXSJI-HDYSRYHKSA-N	C1CCN2CC3C[C@H](Cn4c3cccc4=O)[C@@H]2C1
NPC161505	LEVGAHRJCGJQQE-UJWQCDCRSA-N	n.a.	n.a.	n.a.	376.1	-3.294	2.567	2.156	6.0	4.0	99.38	4.0	3.0	InChI=1S/C19H20O6S/c20-10-15-16(21)17(22)18(23)19(25-15)24-11-14-9-8-13(26-14)7-6-12-4-2-1-3-5-12/h1-5,8-9,15-23H,10-11H2/t15-,16-,17+,18-,19-/m1/s1	LEVGAHRJCGJQQE-UJWQCDCRSA-N	c1ccc(cc1)C#Cc1ccc(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)s1
NPC161520	VKTOXAGUZWAECL-RBUKOAKNSA-N	n.a.	n.a.	6857502	278.18	-4.636	3.983	4.273	2.0	0.0	8.17	1.0	5.0	InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1	VKTOXAGUZWAECL-RBUKOAKNSA-N	CC[C@@]12CCCN3CCc4c5ccccc5n(C=C1)c4[C@@H]23
NPC161532	OMRFZIDOMSMRSP-UHFFFAOYSA-N	n.a.	n.a.	228695	278.09	-5.652	3.522	5.07	2.0	0.0	26.3	11.0	0.0	InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-15-12(14)11-13/h2-11H2,1H3	OMRFZIDOMSMRSP-UHFFFAOYSA-N	CCCCCCCCCCOC(=O)CBr
NPC161534	NTDLXWMIWOECHG-UHFFFAOYSA-N	n.a.	n.a.	5840046	564.15	-3.667	0.591	-0.154	14.0	8.0	228.97	7.0	5.0	InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2	NTDLXWMIWOECHG-UHFFFAOYSA-N	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)OC1C(C(C(C(CO)O1)O)O)OC1C(C(CO)(CO1)O)O)O)O
NPC161537	LFUFKUFEHAHTRG-OALUTQOASA-N	n.a.	n.a.	n.a.	446.19	-4.54	3.126	3.032	8.0	1.0	92.68	12.0	3.0	InChI=1S/C24H30O8/c1-15(26)30-13-19(8-17-10-22(27-2)24(29-4)23(11-17)28-3)18(12-25)7-16-5-6-20-21(9-16)32-14-31-20/h5-6,9-11,18-19,25H,7-8,12-14H2,1-4H3/t18-,19-/m0/s1	LFUFKUFEHAHTRG-OALUTQOASA-N	CC(=O)OC[C@H](Cc1cc(c(c(c1)OC)OC)OC)[C@@H](Cc1ccc2c(c1)OCO2)CO
NPC161540	UQBSOXXWYBLSSJ-BTUXWOFISA-N	n.a.	n.a.	n.a.	534.21	-4.171	1.258	1.422	11.0	4.0	165.12	6.0	5.0	InChI=1S/C27H34O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-9,12,16-22,25,28-31H,4,6,10-11H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,25+,26+,27-/m0/s1	UQBSOXXWYBLSSJ-BTUXWOFISA-N	C[C@@]12C[C@@H](c3ccoc3)OC(=O)C1=C[C@@H]([C@@]1(C)C(=CCC[C@@H]21)C(=O)OC)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC161541	BQVWGGMOZAMLJJ-GLQOCQNZSA-N	n.a.	n.a.	101841595	1048.56	-4.401	3.431	4.42	19.0	5.0	246.05	15.0	9.0	InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,54)62/h11-15,28-31,34-49,57-58,60-62H,16-27H2,1-10H3/t28-,29-,30-,31-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,51+,52-,53-,54+,55-/m1/s1	BQVWGGMOZAMLJJ-GLQOCQNZSA-N	C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3([C@@H]2C[C@H]([C@]2(C)[C@@](CC[C@]32O)(C(=O)C)O)OC(=O)c2ccccc2)O)C1)OC)O
NPC161543	LYTHASQZLYCEJZ-ORNMZJKJSA-N	n.a.	n.a.	101490302	350.19	-2.191	1.121	0.901	8.0	2.0	95.84	6.0	2.0	InChI=1S/C16H30O8/c1-6-21-11-7-10(19-4)14(9(3)22-11)24-16-13(18)15(20-5)12(17)8(2)23-16/h8-18H,6-7H2,1-5H3/t8-,9-,10-,11+,12-,13-,14-,15+,16+/m1/s1	LYTHASQZLYCEJZ-ORNMZJKJSA-N	CCO[C@@H]1C[C@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)OC)O)OC
NPC161544	BQMAYEDHEJQSJP-WPPHXWGXSA-N	n.a.	CHEMBL448319	n.a.	293.11	-3.803	2.854	3.044	4.0	2.0	62.32	1.0	3.0	InChI=1S/C18H15NO3/c1-22-16-4-5-17-13(9-16)6-7-19-11-14-8-15(20)3-2-12(14)10-18(17)21/h2-9,11,20H,10H2,1H3/b7-6-,19-11+	BQMAYEDHEJQSJP-WPPHXWGXSA-N	COc1ccc2c(/C=C\N=C\c3cc(ccc3CC2=O)O)c1
NPC161555	VSMOENVRRABVKN-MRVPVSSYSA-N	n.a.	n.a.	2724898	128.12	-1.925	2.695	2.619	1.0	1.0	20.23	5.0	0.0	InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1	VSMOENVRRABVKN-MRVPVSSYSA-N	CCCCC[C@@H](C=C)O
NPC161557	Pinoresinol	4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol	CHEMBL487611	637584	358.14	-4.082	2.754	2.474	6.0	2.0	77.38	4.0	4.0	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1	HGXBRUKMWQGOIE-WZBLMQSHSA-N	COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O
NPC16156	GAIZNAUVSBJKBQ-UHFFFAOYSA-N	n.a.	n.a.	102068105	396.16	-3.646	3.032	4.618	6.0	2.0	104.81	4.0	3.0	InChI=1S/C23H24O6/c1-12(2)5-7-23(8-6-13(3)4)20-18(11-16(26)22(23)28)29-17-10-14(24)9-15(25)19(17)21(20)27/h5-6,9-11,24-25,27H,7-8H2,1-4H3	GAIZNAUVSBJKBQ-UHFFFAOYSA-N	CC(=CCC1(CC=C(C)C)C2=C(c3c(cc(cc3OC2=CC(=O)C1=O)O)O)O)C
NPC16157	NVEQFIOZRFFVFW-SIUPQYRZSA-N	n.a.	n.a.	13240188	220.18	-4.835	4.22	4.532	1.0	0.0	12.53	0.0	3.0	InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13?,15?/m1/s1	NVEQFIOZRFFVFW-SIUPQYRZSA-N	C=C1CCC2C(C)(CC[C@@H]3[C@@H]1CC3(C)C)O2
NPC161571	Resveratrol	5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol	CHEMBL165	445154	228.08	-2.273	3.363	2.994	3.0	3.0	60.69	2.0	2.0	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	C(=C\c1cc(cc(c1)O)O)/c1ccc(cc1)O
NPC161572	YHDIJLPLKAVAQV-OODLVNIASA-N	n.a.	n.a.	n.a.	456.22	-5.104	4.132	4.815	5.0	4.0	88.84	2.0	5.0	InChI=1S/C26H33ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,20-21,29-32H,1,7,12H2,2-6H3/t15-,16-,20+,21+,24+,25-,26+/m1/s1	YHDIJLPLKAVAQV-OODLVNIASA-N	C=C[C@@]1(C)[C@@H](C[C@@H]2C(C)(C)c3cccc4c3c3c(C(C)(C)[C@H]([C@@H]([C@]1([C@@]23O)N=C)O)O)[nH]4)Cl
NPC161593	Levodopa	(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate	CHEMBL1009	6971033;6047	197.07	-2.194	-0.173	-2.551	5.0	5.0	103.78	3.0	1.0	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1	WTDRDQBEARUVNC-LURJTMIESA-N	OC(=O)[C@H](Cc1ccc(c(c1)O)O)N
NPC161598	RFZMTBDPUDVSAO-UHFFFAOYSA-N	n.a.	n.a.	590161	176.16	-4.563	4.481	4.568	0.0	0.0	0.0	2.0	1.0	InChI=1S/C13H20/c1-5-11-7-8-13(3,4)10-12(6-2)9-11/h7-10H,5-6H2,1-4H3	RFZMTBDPUDVSAO-UHFFFAOYSA-N	CCC1=CC(=CC(C)(C)C=C1)CC
NPC161611	Grandiuvarone A	[(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate	CHEMBL522552	11507728	302.08	-2.796	1.626	1.528	6.0	0.0	78.9	6.0	2.0	InChI=1S/C16H14O6/c1-11(17)22-15-13(9-20-8-7-14(15)18)10-21-16(19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3/t15-/m1/s1	WSNISKVPPPGLFK-OAHLLOKOSA-N	CC(=O)O[C@@H]1C(=COC=CC1=O)COC(=O)c1ccccc1
NPC161617	2,4-Dihydroxyacetophenone	1-(2,4-dihydroxyphenyl)ethanone	CHEMBL243374	6990	152.05	-1.556	1.409	1.633	3.0	2.0	57.53	1.0	1.0	InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3	SULYEHHGGXARJS-UHFFFAOYSA-N	Oc1ccc(c(c1)O)C(=O)C
NPC161620	NWCFXEYHLYCCTG-AUFFUNJQSA-N	n.a.	n.a.	13970951	586.44	-6.982	6.468	9.222	3.0	1.0	46.53	9.0	6.0	InChI=1S/C40H58O3/c1-26(2)27(3)9-10-28(4)31-19-21-38(8)33-17-16-32-36(5,6)34(43-35(42)18-13-29-11-14-30(41)15-12-29)20-22-39(32)25-40(33,39)24-23-37(31,38)7/h11-15,18,26,28,31-34,41H,3,9-10,16-17,19-25H2,1-2,4-8H3/b18-13-/t28-,31-,32+,33+,34+,37-,38+,39-,40+/m1/s1	NWCFXEYHLYCCTG-AUFFUNJQSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)/C=C\c1ccc(cc1)O
NPC161626	FCHVXNVDFYXLIL-WRJNSLSBSA-N	n.a.	n.a.	21631105	288.06	-3.337	2.345	2.42	6.0	2.0	89.13	2.0	3.0	InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1	FCHVXNVDFYXLIL-WRJNSLSBSA-N	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@]4(COC(=O)c1ccc(cc1)O)[C@H](O2)O3)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC161632	Monodictyphenone	2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid	CHEMBL373394	16114922	288.06	-3.511	1.708	3.88	6.0	4.0	115.06	3.0	2.0	InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)	UMNWQJSVQOCNEM-UHFFFAOYSA-N	Cc1cc(O)c(c(c1)C(=O)O)C(=O)c1c(O)cccc1O
NPC161637	QXJYIGSXUBOSID-CLPVKGIJSA-N	n.a.	n.a.	85473464	246.13	-3.572	2.463	2.925	3.0	0.0	38.83	0.0	4.0	InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11-,12-,13-,15-/m0/s1	QXJYIGSXUBOSID-CLPVKGIJSA-N	CC1=C2C[C@H]3[C@@](C)([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)O3
NPC161640	XEAXSPJWIVZRTF-HRNJWANLSA-N	n.a.	n.a.	5318190	238.19	-3.437	3.158	3.162	2.0	1.0	29.46	0.0	3.0	InChI=1S/C15H26O2/c1-12(2)11-6-9-13(3)7-5-8-14(4,16)15(13,10-11)17-12/h11,16H,5-10H2,1-4H3/t11-,13?,14+,15?/m0/s1	XEAXSPJWIVZRTF-HRNJWANLSA-N	CC1(C)[C@H]2CCC3(C)CCC[C@](C)(C3(C2)O1)O
NPC161650	Sorocein F	(5aR,10aS)-1,3,8,10a-tetrahydroxy-2,5a,9-tris(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one	CHEMBL459820	44559966	506.23	-3.059	3.916	7.766	7.0	4.0	116.45	6.0	4.0	InChI=1S/C30H34O7/c1-16(2)7-9-19-23(32)15-24-25(26(19)33)28(34)30(35)29(36-24,14-13-18(5)6)21-11-12-22(31)20(27(21)37-30)10-8-17(3)4/h7-8,11-13,15,31-33,35H,9-10,14H2,1-6H3/t29-,30-/m1/s1	NVONLTGCBHODBW-LOYHVIPDSA-N	CC(=CCc1c(cc2c(c1O)C(=O)[C@@]1([C@@](CC=C(C)C)(c3ccc(c(CC=C(C)C)c3O1)O)O2)O)O)C
NPC161658	UMQSGTQSQZGJOG-MDXCLUIBSA-N	n.a.	n.a.	56589461	236.18	-2.827	3.411	3.309	2.0	1.0	37.3	0.0	3.0	InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-18(33-2)17(28)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1	UMQSGTQSQZGJOG-MDXCLUIBSA-N	C=C[C@@H]1[C@@H]2C[C@@H]3c4cc(c(cc4CCN3C(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC
NPC161659	5-(6-Aminopurin-9-Yl)-2-(Hydroxymethyl)Oxolan-3-Ol	5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol	CHEMBL416340	636	251.1	-1.771	-0.95	-1.933	8.0	4.0	120.04	2.0	3.0	InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)	OLXZPDWKRNYJJZ-UHFFFAOYSA-N	OCC1OC(CC1O)n1cnc2c1ncnc2N
NPC161671	GYSCAQFHASJXRS-ICNLFTJESA-N	n.a.	n.a.	97960009	426.19	-2.982	0.352	0.836	9.0	5.0	153.75	6.0	3.0	InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37-,38+,39+/m0/s1	GYSCAQFHASJXRS-ICNLFTJESA-N	CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O1
NPC161676	Ophiopogonin C	n.a.	CHEMBL395415	11061578	722.42	-4.281	3.276	3.533	12.0	6.0	176.76	5.0	8.0	InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1	HDXIQHTUNGFJIC-FOAHKCLGSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1
NPC161690	PZYOBNWLTWKPCI-IDSAQQACSA-N	n.a.	n.a.	n.a.	1090.59	-3.152	1.433	1.597	22.0	14.0	357.06	12.0	9.0	InChI=1S/C54H90O22/c1-24-32(59)34(61)37(64)44(69-24)75-42-27(21-56)72-46(39(66)36(42)63)74-41-25(2)70-47(43(40(41)67)76-45-38(65)35(62)33(60)26(20-55)71-45)73-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54(68)30-19-48(3,4)15-17-53(30,23-58)18-16-52(51,54)8/h10,14,24-47,55-68H,9,11-13,15-23H2,1-8H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46-,47-,49+,50-,51-,52-,53+,54+/m0/s1	PZYOBNWLTWKPCI-IDSAQQACSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C[C@]2([C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)CO)O)[C@]1(C)CO)O)O)O
NPC161700	Petunidin 3-Glucoside	(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1784264	443651	479.12	-2.819	0.495	0.587	12.0	8.0	200.83	5.0	4.0	InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1	CCQDWIRWKWIUKK-QKYBYQKWSA-O	COc1cc(cc(c1O)O)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC161706	XKAWDGBGOZLBRY-XFFZJAGNSA-N	n.a.	n.a.	11241196	206.09	-2.549	2.443	2.734	3.0	1.0	50.44	2.0	2.0	InChI=1S/C12H14O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h4,6-8,13H,2-3,5H2,1H3/b11-7-	XKAWDGBGOZLBRY-XFFZJAGNSA-N	CCC(/C=C\1/C2=C(C=CCC2)C(=O)O1)O
NPC161713	DCKYPAZZUYXYTC-DPXQDECBSA-N	n.a.	n.a.	n.a.	248.14	-2.288	2.381	2.164	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12-,15+/m1/s1	DCKYPAZZUYXYTC-DPXQDECBSA-N	C[C@@H]1C[C@@H]2[C@@H](C[C@@]3(C)[C@H]1CCC3=O)C(=C)C(=O)O2
NPC161714	UDGFJJSRKHOJOL-IVKVTPDQSA-N	n.a.	n.a.	10624422	476.24	-3.738	1.74	2.09	8.0	1.0	116.2	6.0	4.0	InChI=1S/C26H36O8/c1-12-16-10-17(32-13(2)27)20-25(7)18(8-9-26(20,11-16)21(12)30)24(5,6)23(34-15(4)29)19(22(25)31)33-14(3)28/h16-20,22-23,31H,1,8-11H2,2-7H3/t16-,17+,18-,19+,20+,22+,23+,25-,26-/m1/s1	UDGFJJSRKHOJOL-IVKVTPDQSA-N	C=C1[C@@H]2C[C@@H]([C@H]3[C@@]4(C)[C@H](CC[C@]3(C2)C1=O)C(C)(C)[C@H]([C@H]([C@@H]4O)OC(=O)C)OC(=O)C)OC(=O)C
NPC161715	QWBJNLICFDXNJB-JLOIDLHNSA-N	n.a.	n.a.	11024065	332.18	-1.115	0.332	-0.327	7.0	5.0	119.61	5.0	2.0	InChI=1S/C16H28O7/c1-8-3-4-10(9(2)6-17)5-11(8)22-16-15(21)14(20)13(19)12(7-18)23-16/h8,10-21H,2-7H2,1H3/t8-,10+,11+,12+,13+,14-,15+,16+/m0/s1	QWBJNLICFDXNJB-JLOIDLHNSA-N	C[C@H]1CC[C@H](C[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=C)CO
NPC161717	3Beta-[(O-Alpha-L-Rhamnopyranosyl-(1->6)-O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Ribopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranosyl)Oxy]Olean-12-En-28-Oic Acid	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL445466	11815756	1336.67	-2.674	1.507	1.519	29.0	16.0	451.51	15.0	11.0	InChI=1S/C64H104O29/c1-25-36(67)41(72)45(76)52(85-25)83-23-31-39(70)42(73)46(77)55(89-31)91-49-30(21-65)87-54(47(78)43(49)74)88-32-24-84-53(44(75)40(32)71)92-50-37(68)26(2)86-56(48(50)79)93-51-38(69)29(66)22-82-57(51)90-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,58(80)81)19-17-62(27,63)8/h10,25-26,28-57,65-79H,11-24H2,1-9H3,(H,80,81)/t25-,26-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1	JNWUUHBLKCUZME-DYXFEPKDSA-N	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2[C@@H](O)[C@H](C)O[C@H]([C@@H]2O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O
NPC161719	ZSSIVXBCHJDPDR-IHUUNXMQSA-N	n.a.	n.a.	6440456	464.26	-1.4	0.287	-0.391	10.0	7.0	169.3	5.0	3.0	InChI=1S/C18H24N2O3/c1-3-18(2,23)17(22)19-15-10-7-13-20(15)16(21)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15,23H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t15-,18+/m1/s1	ZSSIVXBCHJDPDR-IHUUNXMQSA-N	CC[C@@](C)(C(=N[C@H]1CCCN1C(=O)/C=C/c1ccccc1)O)O
NPC161720	YDBHGJYAIYHBDR-XYDYDGTISA-N	n.a.	n.a.	101306713	407.23	-3.43	1.225	0.936	7.0	3.0	94.92	3.0	7.0	InChI=1S/C22H33NO6/c1-4-23-9-19-13-6-11-17(23)21(13,15(24)7-16(19)29-19)14-5-10-12(27-2)8-20(11,25)22(14,26)18(10)28-3/h10-18,24-26H,4-9H2,1-3H3/p+1/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19-,20+,21+,22+/m1/s1	YDBHGJYAIYHBDR-XYDYDGTISA-N	CC[NH+]1C[C@@]23[C@H]4C[C@H]5[C@@H]1[C@@]4([C@@H]1C[C@@H]4[C@H](C[C@]5([C@]1([C@H]4OC)O)O)OC)[C@H](C[C@@H]2O3)O
NPC161721	MDJJOJZGNNCGHU-OAHLLOKOSA-N	n.a.	n.a.	5316206	472.36	-3.602	4.798	10.088	4.0	2.0	70.67	18.0	2.0	InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1	MDJJOJZGNNCGHU-OAHLLOKOSA-N	CC1=CCC(=CC1)[C@@]1(C)CCCC1(C)C
NPC161723	RBGLEUBCAJNCTR-GFCCVEGCSA-N	n.a.	n.a.	1715160	198.2	-4.523	4.705	4.369	1.0	0.0	17.07	8.0	0.0	InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3/t12-/m1/s1	RBGLEUBCAJNCTR-GFCCVEGCSA-N	CC(C)CCC[C@@H](C)CCCC(=O)C
NPC161724	SHODHJIHSJWYCM-XVBKDQRHSA-N	n.a.	n.a.	n.a.	375.31	-3.563	3.839	4.395	3.0	1.0	32.7	3.0	4.0	InChI=1S/C24H41NO2/c1-15(25(4)5)22-21(26)14-20-18-8-7-16-13-17(27-6)9-11-23(16,2)19(18)10-12-24(20,22)3/h7,15,17-22,26H,8-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23-,24-/m0/s1	SHODHJIHSJWYCM-XVBKDQRHSA-N	C[C@@H]([C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC)O)N(C)C
NPC161728	RECLDAGWBWVMCW-FGWNJJALSA-N	n.a.	n.a.	44257727	740.2	-3.538	1.17	1.499	17.0	10.0	286.5	10.0	6.0	InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+/t23?,24?,28-,29-,31+,32+,33?,34+,35?,36+/m1/s1	RECLDAGWBWVMCW-FGWNJJALSA-N	c1cc(ccc1/C=C/C(=O)OCC1[C@H]([C@@H](C([C@@H](O1)OC1[C@H]([C@@H](C(CO)O[C@H]1c1c(cc2c(c(=O)cc(c3ccc(cc3)O)o2)c1O)O)O)O)O)O)O)O
NPC161731	MRLGXPGIBFXJGT-HYDPMDJFSA-N	n.a.	n.a.	101596674	486.41	-6.7	5.357	7.466	3.0	1.0	46.53	2.0	5.0	InChI=1S/C32H54O3/c1-20(33)35-25-14-15-30(7)22(28(25,4)5)13-17-32(9)24(30)11-10-23-29(6)19-18-27(2,3)26(34)21(29)12-16-31(23,32)8/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24+,25+,26-,29-,30+,31+,32+/m1/s1	MRLGXPGIBFXJGT-HYDPMDJFSA-N	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@]4(C)CCC(C)(C)[C@@H]([C@H]4CC[C@]32C)O)C1(C)C
NPC161738	Polygonatoside C	n.a.	CHEMBL500538	11216481	768.39	-3.255	1.236	1.564	15.0	8.0	234.29	6.0	8.0	InChI=1S/C39H60O15/c1-16-28-24(54-39(16)27(43)9-18(13-40)15-49-39)11-23-21-6-5-19-10-20(7-8-37(19,3)22(21)12-26(42)38(23,28)4)51-35-33(48)31(46)34(17(2)50-35)53-36-32(47)30(45)29(44)25(14-41)52-36/h5,16-18,20-25,27-36,40-41,43-48H,6-15H2,1-4H3/t16-,17+,18-,20-,21+,22-,23-,24-,25+,27-,28-,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-/m0/s1	KMHFCAMFKGPAMV-MQSJDRGOSA-N	OC[C@H]1CO[C@]2([C@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
NPC161748	OJDKVUZIXKHTDF-RBJXCWCOSA-N	n.a.	n.a.	47925	589.27	-4.311	3.666	4.326	9.0	4.0	134.11	1.0	8.0	InChI=1S/C31H43NO8S/c1-16-25(34)30(32-10-11-41-30)31(36)26(38-16)39-22-13-18-4-5-21-20(27(18,2)14-23(22)40-31)6-8-28(3)19(7-9-29(21,28)35)17-12-24(33)37-15-17/h10,12,16,18-23,25-26,34-36H,4-9,11,13-15H2,1-3H3/t16-,18-,19-,20?,21?,22-,23-,25?,26+,27+,28-,29+,30?,31?/m1/s1	OJDKVUZIXKHTDF-RBJXCWCOSA-N	C[C@@H]1C(C2(C3([C@@H](O1)O[C@@H]1C[C@H]4CCC5C(CC[C@]6(C)[C@H](CC[C@]56O)C5=CC(=O)OC5)[C@@]4(C)C[C@H]1O3)O)N=CCS2)O
NPC161749	Daidzin	3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL486422	107971	416.11	-4.045	1.264	0.829	9.0	5.0	149.82	4.0	4.0	InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1	KYQZWONCHDNPDP-QNDFHXLGSA-N	c1cc(ccc1c1coc2cc(ccc2c1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC161759	NPHFULIVCUBDDN-DVLUHMITSA-N	n.a.	n.a.	636596	204.19	-5.329	5.25	5.123	0.0	0.0	0.0	0.0	4.0	InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h10,12-14H,2,4-9H2,1,3H3/t10-,12-,13-,14+,15-/m1/s1	NPHFULIVCUBDDN-DVLUHMITSA-N	C[C@@H]1CC[C@H]2[C@@H]1C[C@H]1CC[C@]2(C)CC1=C
NPC161765	JZQLBTXRWMDLPL-UHFFFAOYSA-N	n.a.	n.a.	71726158	330.07	-3.9	2.064	2.481	7.0	3.0	117.2	4.0	3.0	InChI=1S/C17H14O7/c1-23-17(22)9-2-3-10(19)16-13(9)15(21)14-11(20)6-8(4-5-18)7-12(14)24-16/h2-3,6-7,18-20H,4-5H2,1H3	JZQLBTXRWMDLPL-UHFFFAOYSA-N	COC(=O)c1ccc(c2c1c(=O)c1c(cc(CCO)cc1o2)O)O
NPC161768	Butyl 2-(2,4-Dichlorophenoxy)Acetate	butyl 2-(2,4-dichlorophenoxy)acetate	CHEMBL1446511	7206	276.03	-4.889	3.404	4.04	3.0	0.0	35.53	7.0	1.0	InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3	UQMRAFJOBWOFNS-UHFFFAOYSA-N	CCCCOC(=O)COc1ccc(cc1Cl)Cl
NPC161769	JLDLLLFQYFAMHX-UHFFFAOYSA-N	n.a.	n.a.	633176	391.18	-2.87	3.844	5.906	5.0	2.0	71.69	2.0	4.0	InChI=1S/C24H25NO4/c1-13(2)9-10-16-22(28)18-20(15-11-12-24(3,4)29-23(15)16)25(5)19-14(21(18)27)7-6-8-17(19)26/h6-9,11-12,26,28H,10H2,1-5H3	JLDLLLFQYFAMHX-UHFFFAOYSA-N	CC(=CCc1c(c2c(c3C=CC(C)(C)Oc13)n(C)c1c(cccc1O)c2=O)O)C
NPC16177	BWDGXQDVXMUNDT-UNQGMJICSA-N	n.a.	n.a.	101634226	292.09	-1.871	0.802	0.94	6.0	1.0	89.9	5.0	2.0	InChI=1S/C15H16O6/c1-9(16)20-14(10-5-3-2-4-6-10)13(19)15-11(17)7-8-12(18)21-15/h2-8,11,13-15,17,19H,1H3/t11-,13+,14+,15+/m1/s1	BWDGXQDVXMUNDT-UNQGMJICSA-N	CC(=O)O[C@@H](c1ccccc1)[C@@H]([C@@H]1[C@@H](C=CC(=O)O1)O)O
NPC161774	Cyclo(L-Leu-L-Pro)	(3S,8aS)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	CHEMBL508326	7074739	210.14	-1.717	1.228	1.107	4.0	1.0	49.41	2.0	2.0	InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1	SZJNCZMRZAUNQT-IUCAKERBSA-N	CC(C[C@@H]1N=C(O)[C@H]2N(C1=O)CCC2)C
NPC161778	Orthosiphonol	(4aS,10aS)-6,8-dihydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one	CHEMBL1813348	12972110	346.21	-4.611	3.757	5.273	4.0	2.0	66.76	2.0	3.0	InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)19(25-6)18(14)24/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1	DTHWSUAQUGVGLC-ZSEKCTLFSA-N	CC(C)c1c(c2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)c2c(c1O)OC)O
NPC161785	GNUNOKSCGSDTIV-UHFFFAOYSA-N	n.a.	n.a.	n.a.	388.26	-3.592	4.424	7.716	4.0	2.0	70.67	12.0	2.0	InChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(25)21-23(27)17(2)22(26)18(3)24(21)28-19/h16,26-27H,4-15H2,1-3H3	GNUNOKSCGSDTIV-UHFFFAOYSA-N	CCCCCCCCCCCCCc1cc(=O)c2c(c(C)c(c(C)c2o1)O)O
NPC161788	UFBUQKAQYQDEOE-YBCIQVRMSA-N	n.a.	n.a.	12014673	236.18	-3.554	3.761	4.67	2.0	0.0	25.06	0.0	3.0	InChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5+/t11-,12-,14-,15-/m0/s1	UFBUQKAQYQDEOE-YBCIQVRMSA-N	CC1(C)/C=C/C[C@@]2(C)[C@H](CC[C@@]3(C)[C@H](C1)O3)O2
NPC161794	GEZBDPPVXYFNMG-UHFFFAOYSA-N	n.a.	n.a.	157661	272.07	-3.526	2.349	3.37	5.0	2.0	79.9	1.0	3.0	InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-6,16-17H,1,3H2,2H3	GEZBDPPVXYFNMG-UHFFFAOYSA-N	C=C1Cc2cc3cc(cc(c3c(c2C(=O)O1)O)O)OC
NPC16182	UVPVOJNEDSOAHT-WNIKWDQDSA-N	n.a.	n.a.	91748678	218.17	-4.435	4.057	4.224	1.0	0.0	17.07	0.0	2.0	InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-13H,1,6-9H2,2-4H3/b11-5-/t12-,13-/m1/s1	UVPVOJNEDSOAHT-WNIKWDQDSA-N	C=C1CCC(=O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C
NPC161827	Macrophyllionium	(1R,4R,6R,7S,8aR)-7-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-4-methylspiro[3,5,6,7,8,8a-hexahydro-2H-indolizin-4-ium-1,3'-indole]-2'-olate	CHEMBL1668784	53322220	398.22	-0.898	1.413	0.359	6.0	0.0	70.95	5.0	4.0	InChI=1S/C23H30N2O4/c1-5-15-13-25(2)11-10-23(18-8-6-7-9-19(18)24-22(23)27)20(25)12-16(15)17(14-28-3)21(26)29-4/h6-9,14-16,20H,5,10-13H2,1-4H3/b17-14-/t15-,16-,20+,23+,25+/m0/s1	QVNYBASBMONTJV-VSDFPOAWSA-N	CC[C@H]1C[N@@+]2(C)CC[C@@]3(c4ccccc4N=C3[O-])[C@H]2C[C@@H]1/C(=C/OC)/C(=O)OC
NPC161833	KQGVMMURIUNLDR-UHFFFAOYSA-N	n.a.	n.a.	71623801	295.12	-3.79	3.4	4.854	4.0	3.0	73.32	3.0	3.0	InChI=1S/C18H17NO3/c1-10(2)3-4-12-16(21)6-5-14-18(12)13-7-11(9-20)17(22)8-15(13)19-14/h3,5-9,19,21-22H,4H2,1-2H3	KQGVMMURIUNLDR-UHFFFAOYSA-N	CC(=CCc1c(ccc2c1c1cc(C=O)c(cc1[nH]2)O)O)C
NPC161848	PHDZNMWTZQPAEW-GCAJCDAMSA-N	n.a.	n.a.	102004410	629.32	-3.805	1.719	1.792	11.0	2.0	133.22	11.0	7.0	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1	PHDZNMWTZQPAEW-GCAJCDAMSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6OC(=O)c5ccccc5)(C([C@@H]([C@H]23)OC)[C@@H]14)OC(=O)C)OC)O)OC)O
NPC161864	Mammeigin	5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one	CHEMBL195013	5319255	404.16	-4.152	4.574	5.988	5.0	1.0	76.74	4.0	4.0	InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3	VSDJRZADBKXDHP-UHFFFAOYSA-N	CC(C)CC(=O)c1c(c2c(cc(=O)oc2c2C=CC(C)(C)Oc12)c1ccccc1)O
NPC161875	UTNHBQHELZUVMJ-GFFQCQNISA-N	n.a.	n.a.	53494101	390.23	-2.15	0.625	0.524	8.0	6.0	139.84	6.0	2.0	InChI=1S/C19H34O8/c1-10-6-12(7-19(2,3)13(10)5-4-11(22)8-20)26-18-17(25)16(24)15(23)14(9-21)27-18/h4-5,10-18,20-25H,6-9H2,1-3H3/b5-4+/t10-,11-,12+,13+,14-,15-,16+,17-,18-/m1/s1	UTNHBQHELZUVMJ-GFFQCQNISA-N	C[C@@H]1C[C@@H](CC(C)(C)[C@H]1/C=C/[C@H](CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC161881	Swertisin	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one	CHEMBL486415	124034	446.12	-3.506	0.49	1.521	10.0	6.0	170.05	4.0	4.0	InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1	ABRULANJVVJLFI-DGHBBABESA-N	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
NPC161890	WIAADPBOLHIACB-CYRCDOESSA-N	n.a.	n.a.	n.a.	1078.59	-4.133	2.561	2.032	22.0	14.0	357.06	15.0	8.0	InChI=1S/C53H90O22/c1-22(2)10-9-15-53(8,75-48-44(67)40(63)37(60)31(72-48)21-68-46-42(65)38(61)34(57)23(3)69-46)26-14-17-52(7)33(26)28(56)18-27-24-11-12-32(50(4,5)25(24)13-16-51(27,52)6)73-49-45(41(64)36(59)30(20-55)71-49)74-47-43(66)39(62)35(58)29(19-54)70-47/h10,23-49,54-67H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,51-,52-,53-/m0/s1	WIAADPBOLHIACB-CYRCDOESSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@@]2(C)[C@H]1[C@H](C[C@H]1[C@@H]3CC[C@@H](C(C)(C)[C@@H]3CC[C@]21C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC161893	OPVSKLFHWQRZKR-BQYQJAHWSA-N	n.a.	n.a.	5370502	170.13	-3.143	3.235	3.423	2.0	0.0	26.3	7.0	0.0	InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+	OPVSKLFHWQRZKR-BQYQJAHWSA-N	CCC/C=C/C(=O)OCCCC
NPC161894	NMDWGEGFJUBKLB-UHFFFAOYSA-N	n.a.	n.a.	22	132.04	-0.072	-0.981	-0.441	4.0	2.0	74.6	2.0	0.0	InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)	NMDWGEGFJUBKLB-UHFFFAOYSA-N	CC(=O)C(C)(C(=O)O)O
NPC161899	NUUYSVVQANCQCR-OLUCIUBSSA-N	n.a.	n.a.	n.a.	301.17	-1.521	2.104	2.199	4.0	1.0	41.93	2.0	4.0	InChI=1S/C18H23NO3/c1-21-14-5-3-12-7-8-19-11-17(22-2)15-6-4-13(20)9-16(15)18(12,19)10-14/h3-6,9,12,14,17,20H,7-8,10-11H2,1-2H3/t12-,14+,17-,18+/m1/s1	NUUYSVVQANCQCR-OLUCIUBSSA-N	CO[C@H]1C=C[C@@H]2CCN3C[C@H](c4ccc(cc4[C@]23C1)O)OC
NPC161915	MQLAOCBEOPTFHR-OIMDTIMVSA-N	n.a.	n.a.	101720867	1042.57	-3.597	2.421	3.351	20.0	11.0	313.44	10.0	9.0	InChI=1S/C53H86O20/c1-23-32(56)34(58)36(60)44(67-23)72-41-28(21-54)69-46(42(38(41)62)73-45-37(61)35(59)33(57)24(2)68-45)71-40-27(55)22-66-43(39(40)63)70-31-13-14-50(7)29(49(31,5)6)12-15-52(9)30(50)11-10-25-26-20-48(3,4)16-18-53(26,47(64)65)19-17-51(25,52)8/h10,23-24,26-46,54-63H,11-22H2,1-9H3,(H,64,65)/t23-,24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40-,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1	MQLAOCBEOPTFHR-OIMDTIMVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)C1(C)C)O)O)O)O
NPC161920	BVXGVRDMHBYRCQ-FFVBGLEHSA-N	n.a.	n.a.	54610538	705.3	-4.296	2.515	3.229	13.0	2.0	156.47	8.0	4.0	InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11?,19-12+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1	BVXGVRDMHBYRCQ-FFVBGLEHSA-N	CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C[C@H]([C@]3(C[C@@H]([C@@H](C)[C@H]4[C@@]1(C)O4)OC(=N3)O)O)OC)/C)cc(c2Cl)OC
NPC161923	Sandaracopimaric Acid	(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid	CHEMBL513197	221580	302.22	-4.686	3.48	4.129	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1	MHVJRKBZMUDEEV-KRFUXDQASA-N	C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
NPC161924	GNVQLNWJZAHMQS-UHFFFAOYSA-N	n.a.	n.a.	44259699	468.32	-5.587	5.249	5.04	4.0	1.0	63.6	6.0	5.0	InChI=1S/C22H22O7/c1-12(2)7-8-28-14-10-16(24)19-18(11-14)29-21(22(27-4)20(19)25)13-5-6-17(26-3)15(23)9-13/h5-7,9-11,23-24H,8H2,1-4H3	GNVQLNWJZAHMQS-UHFFFAOYSA-N	CC(=CCOc1cc(c2c(c1)oc(c1ccc(c(c1)O)OC)c(c2=O)OC)O)C
NPC161928	Hippuristanol	n.a.	CHEMBL1098427	9981822	462.33	-4.989	4.108	5.058	5.0	3.0	79.15	0.0	6.0	InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1	HPHXKNOXVBFETI-SHCCRYCOSA-N	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]1[C@@H]2[C@@](C)(O)[C@@]2(O1)C[C@@H](C(O2)(C)C)C)C)C
NPC16194	5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one	CHEMBL1711509	44143977	624.17	-3.995	-0.138	0.031	16.0	9.0	258.43	7.0	5.0	InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27?,28-/m0/s1	UIDGLYUNOUKLBM-PRGLGRKWSA-N	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O
NPC161952	VGTMRFDPRSLOHW-VKAVYKQESA-N	n.a.	n.a.	5372072	252.13	-6.089	4.858	5.04	0.0	0.0	0.0	3.0	2.0	InChI=1S/C17H20Si/c1-18(2,3)17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-14H,1-3H3/b17-14-	VGTMRFDPRSLOHW-VKAVYKQESA-N	C[Si](C)(C)/C(=C\c1ccccc1)/c1ccccc1
NPC161955	Kuhistaferone	[(2R,3R,3aS,4R,6aR)-2-hydroxy-4-methyl-4-(3-oxobutyl)-6a-propan-2-yl-3,3a,5,6-tetrahydro-2H-cyclopenta[b]furan-3-yl] 4-hydroxybenzoate	CHEMBL522976	637004	390.2	-3.917	2.895	3.006	6.0	2.0	93.06	7.0	3.0	InChI=1S/C22H30O6/c1-13(2)22-12-11-21(4,10-9-14(3)23)18(22)17(20(26)28-22)27-19(25)15-5-7-16(24)8-6-15/h5-8,13,17-18,20,24,26H,9-12H2,1-4H3/t17-,18-,20-,21+,22-/m1/s1	NXAOPHXQGPBAHR-FTSHXLFYSA-N	CC(C)[C@]12CC[C@](C)(CCC(=O)C)[C@H]1[C@H]([C@H](O)O2)OC(=O)c1ccc(cc1)O
NPC161956	1-Methyl-2-Tridecylquinolin-4-One	1-methyl-2-tridecylquinolin-4-one	CHEMBL1643843	5322031	341.27	-6.654	4.467	7.612	2.0	0.0	22.0	12.0	2.0	InChI=1S/C23H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h14-15,17-19H,3-13,16H2,1-2H3	DWHCRAGHDDLXEM-UHFFFAOYSA-N	CCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2
NPC161957	Aromaticin	(3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione	CHEMBL494255	282529	246.13	-2.743	1.983	2.48	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1	OSSDUQKWVVZIGP-SCGWIAOYSA-N	C[C@@H]1C[C@H]2[C@H](C[C@@]3(C)[C@H]1C=CC3=O)C(=C)C(=O)O2
NPC161958	(+)-(7's,8S,8's)-3',4,4'-Trihydroxy-5,5'-Dimethoxy-2,7'-Cyclolignan	5-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol	CHEMBL1812651	53344596	344.16	-3.986	3.406	3.659	5.0	3.0	79.15	3.0	3.0	InChI=1S/C20H24O5/c1-10-5-12-7-17(24-3)15(21)9-14(12)19(11(10)2)13-6-16(22)20(23)18(8-13)25-4/h6-11,19,21-23H,5H2,1-4H3/t10-,11-,19-/m0/s1	JXDLWXZAEIQIQO-ADWYPQAOSA-N	COc1cc2C[C@H](C)[C@@H]([C@H](c2cc1O)c1cc(O)c(c(c1)OC)O)C
NPC161960	Isoalvaxanthone	1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)xanthen-9-one	CHEMBL517059	10596886	396.16	-3.317	2.418	5.428	6.0	4.0	111.13	4.0	3.0	InChI=1S/C23H24O6/c1-6-23(4,5)17-14(24)10-15-16(20(17)27)19(26)13-9-12(8-7-11(2)3)18(25)21(28)22(13)29-15/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3	HSGGSJBRVQFVGH-UHFFFAOYSA-N	C=CC(C)(C)c1c(cc2c(c(=O)c3cc(CC=C(C)C)c(c(c3o2)O)O)c1O)O
NPC161972	Cyclo(L-Phe-L-Leu)	(3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione	CHEMBL189999	7076347	260.15	-3.132	3.268	2.405	4.0	2.0	58.2	4.0	2.0	InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1	QPDMOMIYLJMOQJ-STQMWFEESA-N	CC(C)C[C@H]1C(=N[C@@H](Cc2ccccc2)C(=N1)O)O
NPC161986	JNNJDAJBKDFPKW-DKZLNJBMSA-N	n.a.	n.a.	23425487	276.17	-4.22	3.195	3.646	3.0	0.0	43.37	3.0	2.0	InChI=1S/C17H24O3/c1-12(19)20-11-14-13(10-18)6-7-15-16(2,3)8-5-9-17(14,15)4/h6,10-11,15H,5,7-9H2,1-4H3/b14-11-/t15-,17+/m0/s1	JNNJDAJBKDFPKW-DKZLNJBMSA-N	CC(=O)O/C=C\1/C(=CC[C@H]2C(C)(C)CCC[C@]12C)C=O
NPC162009	YSXDURFMHDUCMP-BQXPDDNPSA-N	n.a.	CHEMBL2375782	6451043	668.43	-3.684	4.114	6.027	8.0	3.0	130.36	19.0	4.0	InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3/b12-11-,15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1	YSXDURFMHDUCMP-BQXPDDNPSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@@]3([C@@H]([C@@H](C)[C@@]2([C@@H]2C=C(C)C(=O)[C@]2(C1)O)O)O)OC(=O)C
NPC162024	Rubriflorin A	n.a.	CHEMBL388392	16736657	558.25	-4.762	1.982	2.75	10.0	0.0	123.66	3.0	8.0	InChI=1S/C30H38O10/c1-12-18-21-20(13(2)25(34)36-21)39-30-22(18)27(5,23(12)32)7-8-28(40-30)11-29-15(9-14(37-29)19(28)24(30)33)26(3,4)38-16(29)10-17(31)35-6/h12-16,18-22H,7-11H2,1-6H3/t12-,13-,14+,15-,16+,18+,19-,20+,21+,22-,27-,28-,29+,30-/m0/s1	WBQRNKRTGAKXNI-DATCFSHWSA-N	C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@H](C)C(=O)O3)O[C@]34[C@@H]2[C@](C)(CC[C@@]2(C[C@@]56[C@@H](C[C@H]([C@H]2C3=O)O6)C(C)(C)O[C@@H]5CC(=O)OC)O4)C1=O
NPC162026	GMRPVRSCPJYUDP-UHFFFAOYSA-N	n.a.	n.a.	632119	357.19	-3.661	3.278	3.6	5.0	0.0	40.16	4.0	3.0	InChI=1S/C21H27NO4/c1-22-8-6-14-10-20(25-4)21(26-5)13-17(14)18-11-15(23-2)12-19(24-3)16(18)7-9-22/h10-13H,6-9H2,1-5H3/p+1	GMRPVRSCPJYUDP-UHFFFAOYSA-N	C[NH+]1CCc2cc(c(cc2-c2cc(cc(c2CC1)OC)OC)OC)OC
NPC162029	ZPEHYKMRUBEPSQ-LCMMRXEZSA-N	n.a.	n.a.	46173329	410.14	-5.22	3.424	4.418	7.0	1.0	83.45	3.0	5.0	InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14?,19-,20+/m1/s1	ZPEHYKMRUBEPSQ-LCMMRXEZSA-N	C=C(C)C1Cc2c(cc(c3C(=O)[C@H]4c5cc(c(cc5OC[C@H]4Oc23)OC)OC)O)O1
NPC162034	DYFXKQIZAHPOSD-NEDUEBAWSA-N	n.a.	n.a.	n.a.	307.07	-2.623	0.01	-0.522	8.0	4.0	125.32	0.0	4.0	InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h4-5,7-8,10-11,18,20H,3,6,9,12-17H2,1-2H3/b5-4-,8-7-,11-10-/t18-/m1/s1	DYFXKQIZAHPOSD-NEDUEBAWSA-N	CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](C(=O)OC)O
NPC162045	Thiourea	thiourea	CHEMBL260876	2723790	76.01	0.292	-0.552	-1.007	2.0	4.0	52.04	0.0	0.0	InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)	UMGDCJDMYOKAJW-UHFFFAOYSA-N	NC(=N)S
NPC162050	YTZIWAULTIDEEY-JLGWONFISA-N	n.a.	n.a.	16061252	540.47	-4.954	6.099	8.749	0.0	0.0	0.0	18.0	0.0	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,17,19-22,25,27-31H,13-14,16,18,23-24,26,32H2,1-10H3/b12-11+,25-15+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	YTZIWAULTIDEEY-JLGWONFISA-N	CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
NPC162051	MOTZIEZYHAAEBY-IWTMDLJTSA-N	n.a.	n.a.	11054283	345.12	-1.895	1.014	0.953	7.0	0.0	69.76	2.0	6.0	InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)13(16)12(10)11/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13-,14-,15-/m0/s1	MOTZIEZYHAAEBY-IWTMDLJTSA-N	CC(C)[C@@H]1CC[C@@](C)([C@@H]2CC[C@@](C)([C@H]([C@@H]12)O)O)O
NPC162066	WREVESBXGFRQJD-PHRJMFLCSA-N	n.a.	n.a.	11178395	448.25	-2.419	0.564	2.724	7.0	3.0	121.13	4.0	4.0	InChI=1S/C25H36O7/c1-12-10-23(29)24(30,22(28)15(4)8-18-19(26)9-14(3)21(18)27)20-13(2)6-7-17(20)16(5)25(23,31)32-11-12/h9-10,13,15-20,26,29-31H,6-8,11H2,1-5H3/t13-,15+,16-,17-,18+,19-,20+,23-,24-,25-/m1/s1	WREVESBXGFRQJD-PHRJMFLCSA-N	CC1=C[C@]2([C@@]([C@H]3[C@H](C)CC[C@@H]3[C@@H](C)[C@@]2(O)OC1)(C(=O)[C@@H](C)C[C@H]1[C@@H](C=C(C)C1=O)O)O)O
NPC162070	UNWKYICUDMQQGZ-ZWCAFZLZSA-N	n.a.	n.a.	n.a.	318.18	-3.971	4.048	3.5	4.0	1.0	59.67	3.0	3.0	InChI=1S/C19H26O4/c1-10(2)18(21)23-14-7-6-13-8-15-16(11(3)9-22-15)17(20)19(13,5)12(14)4/h9,12-14,17,20H,1,6-8H2,2-5H3/t12-,13+,14-,17+,19+/m0/s1	UNWKYICUDMQQGZ-ZWCAFZLZSA-N	C=C(C)C(=O)O[C@H]1CC[C@@H]2Cc3c(c(C)co3)[C@H]([C@]2(C)[C@H]1C)O
NPC162071	Tirotundin	n.a.	CHEMBL464453	9975297	352.19	-2.829	1.442	2.154	6.0	1.0	82.06	3.0	3.0	InChI=1S/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1	VKWNXJLVNFOOOS-QNIDSSLUSA-N	CC(C)C(=O)O[C@@H]1C[C@]2(C)CC[C@@]([C@@H](C)C[C@@H]3[C@@H]1C(=C)C(=O)O3)(O)O2
NPC16208	(1S,2R)-1-(4-Hydroxy-3-Methoxyphenyl)-2-[4-(3-Hydroxypropyl)-2,6-Dimethoxyphenoxy]Propane-1,3-Diol	(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol	CHEMBL2088628	21574506	408.18	-2.648	1.593	1.024	8.0	4.0	117.84	11.0	2.0	InChI=1S/C21H28O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h6-7,9-11,19-20,22-25H,4-5,8,12H2,1-3H3/t19-,20+/m1/s1	PDPGPZQOSGGKIP-UXHICEINSA-N	COc1cc(ccc1O)[C@@H]([C@@H](CO)Oc1c(cc(CCCO)cc1OC)OC)O
NPC162080	FWZUXWSQLNHYIC-INIZCTEOSA-N	n.a.	n.a.	98093872	286.25	-4.181	2.98	5.932	3.0	2.0	57.53	15.0	0.0	InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/t16-/m0/s1	FWZUXWSQLNHYIC-INIZCTEOSA-N	CCCCCCCCCCCCCC[C@@H](CC(=O)O)O
NPC16209	TZEWFOYXFPJVKT-NITOHGBPSA-N	n.a.	n.a.	n.a.	268.17	-2.088	0.041	1.412	4.0	1.0	63.6	5.0	1.0	InChI=1S/C15H24O4/c1-10(6-5-7-15(3,4)19-18)12-9-13(16)11(2)8-14(12)17/h5,7-8,10,12-13,16,18H,6,9H2,1-4H3/b7-5+/t10-,12+,13+/m1/s1	TZEWFOYXFPJVKT-NITOHGBPSA-N	C[C@H](C/C=C/C(C)(C)OO)[C@@H]1C[C@@H](C(=CC1=O)C)O
NPC162093	Methylsyringin	(2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL3236505	15108321	386.16	-1.363	0.195	-0.165	9.0	4.0	127.07	8.0	2.0	InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1	KDZYNPVXUQIVAO-LSUNSJSKSA-N	COC/C=C/c1cc(c(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC162099	SPDGJRPFXFRCMO-UHFFFAOYSA-N	n.a.	n.a.	443016	394.07	-5.672	2.926	4.187	8.0	1.0	92.68	2.0	6.0	InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3	SPDGJRPFXFRCMO-UHFFFAOYSA-N	COc1c2cc3c(COC3=O)c(c2cc2c1OCO2)c1cc2c(cc1O)OCO2
NPC162105	PMJWWDVGNKJKIT-RBZFPXEDSA-N	n.a.	n.a.	n.a.	314.19	-4.322	3.469	4.942	3.0	3.0	60.69	1.0	3.0	InChI=1S/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h6,9,11,13,22H,7-8,10H2,1-5H3/t13-,20-/m0/s1	PMJWWDVGNKJKIT-RBZFPXEDSA-N	CC(C)C1=C(C(=O)C2=C(CC[C@H]3C(C)(C)C=CC[C@]23C)C1=O)O
NPC162108	WMHJCSAICLADIN-VKSCUUAMSA-N	n.a.	n.a.	22833654	330.17	-1.529	0.751	0.333	7.0	4.0	116.45	4.0	2.0	InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12?,13+,14?,15-/m1/s1	WMHJCSAICLADIN-VKSCUUAMSA-N	CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@H]1C([C@H](C([C@@H](CO)O1)O)O)O
NPC162117	BDCXIQBZUKFYBG-JKSUJKDBSA-N	n.a.	n.a.	11778693	285.17	-4.397	3.751	4.678	3.0	1.0	40.85	4.0	4.0	InChI=1S/C18H23NO2/c1-17(2)15(20-17)8-11-5-6-14-13(7-11)12(10-19-14)9-16-18(3,4)21-16/h5-7,10,15-16,19H,8-9H2,1-4H3/t15-,16+/m0/s1	BDCXIQBZUKFYBG-JKSUJKDBSA-N	CC1(C)[C@H](Cc2ccc3c(c2)c(C[C@@H]2C(C)(C)O2)c[nH]3)O1
NPC162128	IOUFZQNFNWOOHO-PUXJUYAFSA-N	n.a.	n.a.	10003821	448.36	-4.384	4.428	4.441	4.0	4.0	80.92	6.0	4.0	InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-,28+/m1/s1	IOUFZQNFNWOOHO-PUXJUYAFSA-N	CC(C)[C@](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O)(CO)O
NPC162129	MTMCJGRBRGDLOQ-MBCHPVDHSA-N	n.a.	n.a.	14193887	390.15	-1.068	-0.018	-0.11	10.0	5.0	155.14	5.0	3.0	InChI=1S/C17H26O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,8-14,16-22H,3-4H2,1-2H3/t6-,8+,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1	MTMCJGRBRGDLOQ-MBCHPVDHSA-N	C[C@H]1C[C@H]([C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)O
NPC162145	RSPZVQZNRINVPE-ZGNDCXKCSA-N	n.a.	n.a.	5318021	204.19	-4.773	3.66	5.001	0.0	0.0	0.0	1.0	2.0	InChI=1S/C21H20O12/c22-6-11-13(25)16(28)18(30)21(32-11)31-10-5-9(24)12-15(27)17(29)19(33-20(12)14(10)26)7-1-3-8(23)4-2-7/h1-5,11,13,16,18,21-26,28-30H,6H2/t11-,13-,16+,18-,21-/m1/s1	RSPZVQZNRINVPE-ZGNDCXKCSA-N	c1cc(ccc1c1c(c(=O)c2c(cc(c(c2o1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC162148	CAZIOXDBDLCNHU-RCKQWSNCSA-N	n.a.	n.a.	n.a.	270.05	-3.635	2.302	2.91	5.0	3.0	90.9	1.0	3.0	InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-29(44-14(4)33)25(40)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23+,24-,25+,26-,29+,30+,31-/m0/s1	CAZIOXDBDLCNHU-RCKQWSNCSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1cc(c2c(c1)oc(c1ccc(cc1)O)c(c2=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O)OC(=O)C)O)O)O)O
NPC16215	JSZRJOLRIBESNT-UHFFFAOYSA-N	n.a.	n.a.	5317352	290.08	-3.12	0.821	0.341	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,11,13-14,16-20H	JSZRJOLRIBESNT-UHFFFAOYSA-N	c1cc(ccc1C1C(C(c2ccc(c(c2O1)O)O)O)O)O
NPC162168	IWSKYCJOAZZKEJ-OFFVNLDOSA-N	n.a.	n.a.	101357917	364.22	-3.852	2.477	3.695	5.0	1.0	72.83	4.0	3.0	InChI=1S/C21H32O5/c1-13-11-16(25-14(2)22)18-19(3,4)8-6-9-20(18,5)21(13)10-7-15(26-21)12-17(23)24/h12-13,16,18H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16-,18+,20+,21-/m1/s1	IWSKYCJOAZZKEJ-OFFVNLDOSA-N	C[C@@H]1C[C@H]([C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC/C(=C\C(=O)O)/O2)OC(=O)C
NPC162169	Casuariin	n.a.	CHEMBL509562	14035442	784.08	-3.585	0.262	0.856	22.0	14.0	388.42	1.0	8.0	InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1	CHBITXAMNKHJCR-JNUHSSLSSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]([C@@H](COC2=O)O)[C@H]2[C@@H]3[C@@H](c4c(c(-c5c(cc(c(c5O)O)O)C(=O)O2)c(c(c4O)O)O)C(=O)O3)O)c(c(c1O)O)O
NPC162180	HKQZUYOVMYOFIT-JEJCSOMWSA-N	n.a.	n.a.	25083395	377.26	-3.397	2.087	1.716	5.0	3.0	73.16	2.0	6.0	InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/p+1/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1	HKQZUYOVMYOFIT-JEJCSOMWSA-N	CC[NH+]1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@]([C@@H](C[C@H]23)[C@@H]14)([C@H]5[C@H]6O)O)OC)O
NPC162186	BVCNHEVITXGCEP-UHFFFAOYSA-N	n.a.	n.a.	577203	220.18	-3.033	3.488	3.467	1.0	1.0	20.23	1.0	4.0	InChI=1S/C15H24O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h5,8,10-14,16H,6-7H2,1-4H3	BVCNHEVITXGCEP-UHFFFAOYSA-N	CC(C)C1C(CC2(C)C3CC=C(C)C2C13)O
NPC162192	APGXRXFCBZKIAN-TUKIKUTGSA-N	n.a.	n.a.	42608195	204.19	-4.788	3.747	4.358	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-11-6-9-14-7-5-8-15(11,14)12(2)10-13(14,3)4/h10-11H,5-9H2,1-4H3/t11-,14-,15+/m0/s1	APGXRXFCBZKIAN-TUKIKUTGSA-N	C[C@H]1CC[C@@]23CCC[C@]13C(=CC2(C)C)C
NPC162194	AKJQUGNUJATZNP-UHFFFAOYSA-N	n.a.	n.a.	10430166	385.12	-3.946	1.709	1.64	8.0	3.0	118.22	4.0	4.0	InChI=1S/C20H19NO7/c1-21-12-6-4-3-5-10(12)18(24)16-13(23)8-14-11(17(16)21)7-15(28-14)20(26,9-22)19(25)27-2/h3-6,8,15,22-23,26H,7,9H2,1-2H3	AKJQUGNUJATZNP-UHFFFAOYSA-N	Cn1c2ccccc2c(=O)c2c(cc3c(CC(C(CO)(C(=O)OC)O)O3)c12)O
NPC162197	ANNOQCCFJMIPHQ-UHFFFAOYSA-N	n.a.	n.a.	5320467	204.19	-5.515	4.966	5.355	0.0	0.0	0.0	6.0	0.0	InChI=1S/C15H24/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-9,11,14H2,1-2H3	ANNOQCCFJMIPHQ-UHFFFAOYSA-N	CCCCCCC#CCC#CCCCC
NPC162202	WLGALFYTFVOQPY-BBWFWOEESA-N	n.a.	n.a.	10019295	520.08	-4.976	3.794	5.095	4.0	1.0	55.76	4.0	4.0	InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h15-17H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1	WLGALFYTFVOQPY-BBWFWOEESA-N	CCCCCCCCCCCCC[C@@H]1[C@H]([C@H](C)C(=O)O1)C(=O)O
NPC162205	Molephantinin	[(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate	CHEMBL189129	5281485	360.16	-3.275	1.112	1.774	6.0	0.0	86.74	3.0	2.0	InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1	VUURQISRHJCAJY-CXRMMEALSA-N	C/C=C(/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C)\C
NPC162211	ITQNNYKKNNEJKM-WPTALCCWSA-N	n.a.	n.a.	21582484	404.18	-4.357	1.758	2.131	7.0	0.0	83.59	2.0	6.0	InChI=1S/C22H28O7/c1-14(23)28-15-10-21(13-27-21)22(7-6-19(29-22)8-9-25-11-19)20-5-3-4-18(2,16(15)20)17(24)26-12-20/h8-9,15-16H,3-7,10-13H2,1-2H3/t15-,16+,18+,19-,20-,21-,22+/m1/s1	ITQNNYKKNNEJKM-WPTALCCWSA-N	CC(=O)O[C@@H]1C[C@@]2(CO2)[C@]2(CC[C@]3(C=COC3)O2)[C@]23CCC[C@@](C)([C@H]13)C(=O)OC2
NPC162213	LKMPZXMXCXGCGV-LWUBGYQZSA-N	n.a.	n.a.	n.a.	400.13	-4.218	0.408	0.288	9.0	4.0	134.27	3.0	5.0	InChI=1S/C20H20N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-2-10-11-5-6-21-12-3-4-15(24)22(16(11)12)13(10)7-9/h1-2,5-7,14,17-20,23,25-27H,3-4,8H2/t14-,17-,18+,19-,20-/m1/s1	LKMPZXMXCXGCGV-LWUBGYQZSA-N	c1cc2c3ccnc4CCC(=O)n(c2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c34
NPC162234	BFVBMADDDRQDCR-VENYWMPBSA-N	n.a.	n.a.	n.a.	302.22	-3.15	2.797	3.266	2.0	1.0	37.3	1.0	4.0	InChI=1S/C47H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(51)46(56)48-39(37-57-47-45(55)44(54)43(53)42(36-49)58-47)41(52)35-38(50)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-45,47,49-55H,3-37H2,1-2H3,(H,48,56)/t38-,39-,40-,41-,42-,43-,44+,45-,47-/m1/s1	BFVBMADDDRQDCR-VENYWMPBSA-N	CCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](C[C@@H](CCCCCCCCCCCCCC)O)O)O)O
NPC162236	LCCOXVDJFONGRT-GOSISDBHSA-N	n.a.	n.a.	n.a.	314.19	-5.007	3.727	4.223	3.0	2.0	49.69	9.0	2.0	InChI=1S/C20H26O3/c1-23-20-15-17(12-13-19(20)22)14-18(21)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,15,18,21-22H,3,6-7,10-11,14H2,1H3/t18-/m1/s1	LCCOXVDJFONGRT-GOSISDBHSA-N	COc1cc(ccc1O)C[C@@H](CCCCCc1ccccc1)O
NPC162237	FRERFZXINXYHDY-QFYYESIMSA-N	n.a.	n.a.	11807287	256.11	-3.664	3.482	3.538	3.0	1.0	38.69	2.0	3.0	InChI=1S/C16H16O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3/t10-,16-/m0/s1	FRERFZXINXYHDY-QFYYESIMSA-N	C[C@H]1c2cc(c(cc2O[C@@H]1c1ccccc1)OC)O
NPC162238	DRTGKYOICYIBPX-JIJPVTAWSA-N	n.a.	n.a.	n.a.	412.17	-1.779	-0.473	-0.346	9.0	6.0	156.91	5.0	3.0	InChI=1S/C20H28O9/c1-7-4-10-14(8(2)13(7)11(23)5-21)15(24)9(3)19(10)29-20-18(27)17(26)16(25)12(6-22)28-20/h4,9,11-12,16-23,25-27H,5-6H2,1-3H3/t9-,11+,12-,16-,17+,18-,19+,20+/m1/s1	DRTGKYOICYIBPX-JIJPVTAWSA-N	Cc1cc2c(c(C)c1[C@H](CO)O)C(=O)[C@@H](C)[C@@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC162248	Gambogenific Acid	n.a.	CHEMBL558353	25208911	646.31	-3.103	3.16	6.927	9.0	3.0	139.59	9.0	7.0	InChI=1S/C38H46O9/c1-19(2)10-9-11-20(3)12-13-23-29(39)28-30(40)25-16-22-17-26-36(7,8)47-37(33(22)41,15-14-21(4)34(42)43)38(25,26)46-32(28)24-18-27(35(5,6)44)45-31(23)24/h10,12,14,16,22,26-27,39,44H,9,11,13,15,17-18H2,1-8H3,(H,42,43)/b20-12+,21-14-/t22-,26+,27-,37+,38-/m1/s1	PYFLPJICKBMZSN-ABLNVRIDSA-N	C/C(=C\Cc1c2O[C@H](Cc2c2c(c1O)C(=O)C1=C[C@@H]3C[C@@H]4[C@@]1(O2)[C@@](C/C=C(\C(=O)O)/C)(OC4(C)C)C3=O)C(O)(C)C)/CCC=C(C)C
NPC162261	VYMMTCTURQFSOW-QQDXMYHHSA-N	n.a.	n.a.	24850451	840.25	-3.344	1.627	2.781	19.0	8.0	286.89	19.0	5.0	InChI=1S/C41H44O19/c1-53-28-17-23(5-12-26(28)44)8-14-32(46)55-20-31-36(50)39(58-34(48)16-7-22-3-10-25(43)11-4-22)41(59-31,60-40-38(52)37(51)35(49)30(19-42)57-40)21-56-33(47)15-9-24-6-13-27(45)29(18-24)54-2/h3-18,30-31,35-40,42-45,49-52H,19-21H2,1-2H3/b14-8+,15-9+,16-7+/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m1/s1	VYMMTCTURQFSOW-QQDXMYHHSA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@@](COC(=O)/C=C/c2ccc(c(c2)OC)O)(O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)/C=C/c1ccc(cc1)O)O
NPC162265	YJMOPWKWCQVHKU-DENSHEPHSA-N	n.a.	n.a.	53339023	482.36	-4.206	4.044	3.742	6.0	5.0	110.38	5.0	4.0	InChI=1S/C28H50O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,26-,27+,28+/m0/s1	YJMOPWKWCQVHKU-DENSHEPHSA-N	CC(C)[C@H](C)[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CO[C@@H]([C@H]4C[C@@H]([C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O
NPC162268	Debromohymenialdisine	(4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one	CHEMBL255465	5288032	245.09	-1.891	-0.568	-1.266	7.0	5.0	112.9	1.0	3.0	InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-	JYRJOQGKGMHTOO-VURMDHGXSA-N	c1c[nH]c2c1/C(=C\1/C(=NC(=N)N1)O)/CCN=C2O
NPC162276	ANTYQIKMKBUESI-NVULAGHYSA-N	n.a.	n.a.	n.a.	278.12	-1.806	0.439	1.358	5.0	1.0	84.58	4.0	2.0	InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h4-5,8,10-11,14,17H,6H2,1-3H3/b5-4+/t8-,10-,11+,14-/m0/s1	ANTYQIKMKBUESI-NVULAGHYSA-N	CC(=O)/C=C/[C@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)[C@@H](CC1=O)O
NPC162282	CKLJMWTZIZZHCS-UHFFFAOYSA-N	n.a.	n.a.	424	133.04	-1.137	-0.79	-3.721	5.0	4.0	100.62	3.0	0.0	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)	CKLJMWTZIZZHCS-UHFFFAOYSA-N	C(C(C(=O)O)N)C(=O)O
NPC162287	TWYDJBNJGIIVDL-IERDGZPVSA-N	n.a.	n.a.	n.a.	400.12	-4.153	2.291	3.209	8.0	2.0	115.43	5.0	4.0	InChI=1S/C21H20O8/c1-10(22)27-9-21(2,25)16-7-12-14(28-16)8-15(26-3)17-18(24)11-5-4-6-13(23)19(11)29-20(12)17/h4-6,8,16,23,25H,7,9H2,1-3H3/t16-,21+/m1/s1	TWYDJBNJGIIVDL-IERDGZPVSA-N	CC(=O)OC[C@@](C)([C@H]1Cc2c(cc(c3c(=O)c4cccc(c4oc23)O)OC)O1)O
NPC162294	1,5-Dibromo-3-(2,4-Dibromophenoxy)-2-Methoxybenzene	1,5-dibromo-3-(2,4-dibromophenoxy)-2-methoxybenzene	CHEMBL220432	15884894	511.73	-7.53	3.057	6.12	2.0	0.0	18.46	3.0	2.0	InChI=1S/C13H8Br4O2/c1-18-13-10(17)5-8(15)6-12(13)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3	NVNCBGPDUILJTG-UHFFFAOYSA-N	COc1c(cc(cc1Br)Br)Oc1ccc(cc1Br)Br
NPC162296	BFAJLSKYUOPYBU-ZXYOEULESA-N	n.a.	n.a.	11539633	448.16	-1.501	-0.837	-0.824	12.0	7.0	187.76	6.0	3.0	InChI=1S/C19H28O12/c1-7-12(21)14(23)16(25)18(29-7)28-6-11-13(22)15(24)17(26)19(31-11)30-8-3-4-9(20)10(5-8)27-2/h3-5,7,11-26H,6H2,1-2H3/t7-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1	BFAJLSKYUOPYBU-ZXYOEULESA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3ccc(c(c3)OC)O)O2)O)O)O)O1)O)O)O
NPC162297	ZMYPSKWZWWORAM-MOOQUACASA-N	n.a.	n.a.	5318666	476.1	-4.332	0.546	1.587	12.0	6.0	196.35	5.0	4.0	InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)18(19(14)32-13)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/t15-,16+,17+,20-,22+/m0/s1	ZMYPSKWZWWORAM-MOOQUACASA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O1)O)O)O)O)O
NPC162301	USMAGXMGZXKLHT-IUQGRGSQSA-N	n.a.	n.a.	14543490	234.2	-4.496	4.083	4.207	1.0	0.0	17.07	11.0	0.0	InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3/b4-3+,7-6+,10-9+	USMAGXMGZXKLHT-IUQGRGSQSA-N	CC/C=C/C/C=C/C/C=C/CCCCCC=O
NPC162310	VZPAURMDJZOGHU-BBMPLOMVSA-N	n.a.	n.a.	101757041	444.2	-4.418	3.843	3.62	6.0	2.0	84.5	13.0	3.0	InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24?,25-/m0/s1	VZPAURMDJZOGHU-BBMPLOMVSA-N	CC(=O)OCC(Cc1ccccc1)N=C([C@H](Cc1ccccc1)N=C(c1ccccc1)O)O
NPC162313	2-(3,4-Dihydroxyphenyl)-5,6-Dihydroxy-7-Methoxychromen-4-One	2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one	CHEMBL476314	31161	316.06	-3.602	1.638	2.576	7.0	4.0	120.36	2.0	3.0	InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3	QWUHUBDKQQPMQG-UHFFFAOYSA-N	COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)O
NPC162351	Myricetin 3,3',4'-Trimethylether	5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3-methoxychromen-4-one	CHEMBL1689269	44259719	360.08	-3.693	2.645	2.807	8.0	3.0	118.59	4.0	3.0	InChI=1S/C18H16O8/c1-23-13-5-8(4-11(21)17(13)24-2)16-18(25-3)15(22)14-10(20)6-9(19)7-12(14)26-16/h4-7,19-21H,1-3H3	YTYFGDJADQYGLC-UHFFFAOYSA-N	COc1c(O)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O
NPC162352	JJEFVTKGUUWQGW-XEZDJKTLSA-N	n.a.	n.a.	n.a.	322.17	-3.076	2.793	2.559	4.0	1.0	45.33	2.0	6.0	InChI=1S/C20H22N2O2/c1-3-11-9-22-18-8-15-14-6-12(24-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,10,13,16,18-19,21H,7-9H2,1-2H3/b11-3-/t13-,16-,18-,19-/m1/s1	JJEFVTKGUUWQGW-XEZDJKTLSA-N	C/C=C\1/CN2[C@@H]3Cc4c5cc(ccc5[nH]c4[C@H]2C[C@H]1[C@H]3C=O)OC
NPC162354	WBZUTWKOBMHGCT-QQXQGMKQSA-N	n.a.	CHEMBL3792906	n.a.	798.48	-3.937	2.294	2.098	14.0	10.0	239.22	7.0	7.0	InChI=1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h14,20,22-36,43-52H,8-13,15-19H2,1-7H3/t20-,22+,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40-,41-,42-/m1/s1	WBZUTWKOBMHGCT-QQXQGMKQSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](O)C=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC162365	MQGKFAGKLNYJRE-HYXAFXHYSA-N	n.a.	n.a.	n.a.	270.09	-4.701	2.972	4.095	4.0	2.0	74.6	2.0	2.0	InChI=1S/C16H14O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h3-8,17-18H,1-2H3/b5-3-	MQGKFAGKLNYJRE-HYXAFXHYSA-N	CC(=C/C=C\C1=CC(=O)c2c(ccc(c2C1=O)O)O)C
NPC162393	CZKPUZKGTUPACP-GFCCVEGCSA-N	n.a.	n.a.	n.a.	750.35	-3.351	1.194	2.002	15.0	6.0	224.04	10.0	7.0	InChI=1S/C18H20O7/c1-23-14-6-10(4-5-13(14)20)17(21)12(9-19)11-7-15(24-2)18(22)16(8-11)25-3/h4-8,12,19-20,22H,9H2,1-3H3/t12-/m1/s1	CZKPUZKGTUPACP-GFCCVEGCSA-N	COc1cc(ccc1O)C(=O)[C@H](CO)c1cc(c(c(c1)OC)O)OC
NPC162394	Camelliquercetiside D	[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL1957049	57384062	756.19	-4.535	0.863	2.177	18.0	10.0	295.73	10.0	6.0	InChI=1S/C36H36O18/c1-14-26(43)29(46)31(48)35(50-14)49-13-23-27(44)30(47)34(53-24(42)9-4-15-2-6-17(37)7-3-15)36(52-23)54-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29+,30-,31+,34+,35+,36-/m0/s1	IJYHCBQZOMHTFY-WAUDLAJOSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)OC(=O)/C=C/c2ccc(cc2)O)O)O)O1)O)O)O
NPC162419	MZQZXSHFWDHNOW-IONNQARKSA-N	n.a.	n.a.	10307877	152.08	-0.661	1.274	1.093	2.0	2.0	40.46	2.0	1.0	InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+/m0/s1	MZQZXSHFWDHNOW-IONNQARKSA-N	C[C@@H]([C@H](c1ccccc1)O)O
NPC162420	WQTDOKKJTKGBTA-LWUTZTECSA-N	n.a.	n.a.	n.a.	600.26	-4.406	2.248	3.236	11.0	2.0	158.8	6.0	6.0	InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15-,18-,19+,21+,24-,25-,26-,27+,29-,30-,31-,32-/m1/s1	WQTDOKKJTKGBTA-LWUTZTECSA-N	CC[C@@H](C)[C@H](C(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@]3(C(=O)C[C@H](c4ccoc4)[C@]13C)O)[C@]1(C)[C@H]3CC(=O)OC[C@@]3(C)OC(=O)C[C@@H]1O2)O
NPC162422	CJCYMDBASVMOKO-UHFFFAOYSA-N	n.a.	n.a.	3083496	561.24	-2.194	0.415	-0.291	14.0	8.0	219.18	19.0	2.0	InChI=1S/C26H35N5O9/c1-14(33)21(31-23(36)17-10-7-11-27-17)25(38)29-19(13-32)24(37)28-18(16-8-5-4-6-9-16)12-20(35)30-22(15(2)34)26(39)40-3/h4-11,14-15,18-19,21-22,27,32-34H,12-13H2,1-3H3,(H,28,37)(H,29,38)(H,30,35)(H,31,36)	CJCYMDBASVMOKO-UHFFFAOYSA-N	CC(C(C(=NC(CO)C(=NC(CC(=NC(C(C)O)C(=O)OC)O)c1ccccc1)O)O)NC(=O)c1ccc[nH]1)O
NPC162434	VNXFYHIODJMICD-ZAQFQLPFSA-N	n.a.	n.a.	n.a.	676.3	-4.833	3.226	3.347	12.0	4.0	156.25	12.0	6.0	InChI=1S/C37H44N2O10/c1-7-35(2,43)34(42)38-28-14-11-17-39(28)32(40)31-29(21-12-9-8-10-13-21)37(22-15-16-24(46-4)25(18-22)47-5)33(41)36(31,44)30-26(48-6)19-23(45-3)20-27(30)49-37/h8-10,12-13,15-16,18-20,28-29,31,33,41,43-44H,7,11,14,17H2,1-6H3,(H,38,42)/t28-,29+,31-,33-,35-,36-,37-/m0/s1	VNXFYHIODJMICD-ZAQFQLPFSA-N	CC[C@@](C)(C(=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(c(c3)OC)OC)[C@H]([C@@]1(c1c(cc(cc1O2)OC)OC)O)O)O)O
NPC162435	ADOJPZPXLMKAGB-QPSCCSFWSA-N	n.a.	n.a.	12096253	236.18	-2.125	2.409	1.613	2.0	2.0	40.46	2.0	2.0	InChI=1S/C15H24O2/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h12-14,16-17H,1-2,4-9H2,3H3/t12-,13+,14+,15+/m1/s1	ADOJPZPXLMKAGB-QPSCCSFWSA-N	C=C(CO)[C@@H]1CC[C@@]2(C)CC[C@@H](C(=C)[C@@H]2C1)O
NPC162437	FTJVSKZQYPUTJW-WLWSEXLFSA-N	n.a.	n.a.	12151291	306.26	-4.463	3.537	3.615	2.0	2.0	40.46	1.0	4.0	InChI=1S/C20H34O2/c1-17(13-21)8-4-9-18(2)16(17)6-5-15-11-19(3,22)14-7-10-20(15,18)12-14/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1	FTJVSKZQYPUTJW-WLWSEXLFSA-N	C[C@]1(CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@](C)([C@@H]3CC[C@]21C3)O)CO
NPC162440	Strychnogucine A	n.a.	CHEMBL508603	10372073	650.33	-4.103	3.853	3.822	7.0	0.0	56.33	1.0	13.0	InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3/b22-2-/t25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1	PXWJNFJRUYWQOX-DSNAYJLUSA-N	C/C=C\1/CN2[C@H](C[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cccc1)[C@H]1[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N(C1=O)c1ccccc1[C@@]12[C@H](C4)N(C3)CC1
NPC162449	BVMLGLOHSDNEJG-NWDGAFQWSA-N	n.a.	n.a.	5317807	722.42	-4.56	2.965	3.405	12.0	6.0	176.76	4.0	8.0	InChI=1S/C22H26O6/c1-11-6-13-8-15(23)19(24-3)21(25-4)17(13)18-14(7-12(11)2)9-16-20(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1	BVMLGLOHSDNEJG-NWDGAFQWSA-N	C[C@H]1Cc2cc(c(c(c2-c2c(C[C@H]1C)cc1c(c2OC)OCO1)OC)OC)O
NPC162454	SOSVPFUUQJTENT-VIFPVBQESA-N	n.a.	n.a.	14707241	258.13	-5.222	3.589	4.609	3.0	0.0	39.44	2.0	3.0	InChI=1S/C16H18O3/c1-9-5-4-6-11-13(9)12(7-17)14-10(2)8-19-16(14)15(11)18-3/h7-9H,4-6H2,1-3H3/t9-/m0/s1	SOSVPFUUQJTENT-VIFPVBQESA-N	C[C@H]1CCCc2c1c(C=O)c1c(C)coc1c2OC
NPC16246	XJWAAYKMTSFPQJ-IHTWHQQFSA-N	n.a.	n.a.	21579918	1062.6	-2.814	2.393	2.895	21.0	13.0	336.83	15.0	8.0	InChI=1S/C53H90O21/c1-24(2)10-9-16-53(66,23-68-46-41(64)39(62)36(59)29(20-54)70-46)27-13-18-51(7)26(27)11-12-32-50(6)17-15-33(49(4,5)31(50)14-19-52(32,51)8)72-48-44(74-47-42(65)38(61)34(57)25(3)69-47)43(37(60)30(21-55)71-48)73-45-40(63)35(58)28(56)22-67-45/h10,25-48,54-66H,9,11-23H2,1-8H3/t25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45-,46+,47-,48-,50-,51+,52+,53+/m0/s1	XJWAAYKMTSFPQJ-IHTWHQQFSA-N	CC(=CCC[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)C
NPC162470	KREJDSDDOCJSGN-LSPFERMISA-N	n.a.	n.a.	n.a.	840.68	-3.998	7.575	11.855	7.0	3.0	105.45	26.0	5.0	InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21-,22-,24+,29+,30-/m1/s1	KREJDSDDOCJSGN-LSPFERMISA-N	C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1C[C@@H]3O)[C@H](C)C(=O)OC
NPC162475	DVRLJFWTPJSLED-RIVOIQFKSA-N	n.a.	n.a.	16201914	136.05	-1.825	1.624	1.278	2.0	0.0	30.21	2.0	1.0	InChI=1S/C56H42O12/c57-35-10-2-28(3-11-35)1-4-31-17-42(64)26-47-49(31)50(33-18-38(60)23-39(61)19-33)56(67-47)32-9-16-46-44(22-32)52(55(66-46)30-7-14-37(59)15-8-30)45-25-43(65)27-48-53(45)51(34-20-40(62)24-41(63)21-34)54(68-48)29-5-12-36(58)13-6-29/h1-27,50-52,54-65H/b4-1+/t50-,51-,52+,54+,55+,56+/m1/s1	DVRLJFWTPJSLED-RIVOIQFKSA-N	C(=C\c1cc(cc2c1[C@@H](c1cc(cc(c1)O)O)[C@H](c1ccc3c(c1)[C@@H](c1cc(cc4c1[C@@H](c1cc(cc(c1)O)O)[C@H](c1ccc(cc1)O)O4)O)[C@H](c1ccc(cc1)O)O3)O2)O)/c1ccc(cc1)O
NPC162481	IFPMETBPGBIIOQ-MUIWPBFXSA-N	n.a.	n.a.	51040600	314.08	-3.388	1.944	2.251	6.0	4.0	107.22	1.0	4.0	InChI=1S/C30H48O3/c1-20(2)22-10-11-24-28(7)15-12-23(21(3)9-8-14-26(4,5)33)27(28,6)17-18-30(24)19-29(22,30)16-13-25(31)32/h8,14,21-24,33H,1,9-13,15-19H2,2-7H3,(H,31,32)/b14-8+/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1	IFPMETBPGBIIOQ-MUIWPBFXSA-N	C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)O)[C@@]3(C)CC[C@@]32C[C@]13CCC(=O)O
NPC162484	Koenimbine	8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole	CHEMBL2323768	97487	293.14	-5.653	4.678	5.573	3.0	1.0	34.25	1.0	4.0	InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3	OSERHKINMDLESD-UHFFFAOYSA-N	COc1ccc2c(c1)c1cc(C)c3c(c1[nH]2)C=CC(O3)(C)C
NPC162496	ZLHIOIIUQWUZEK-DSIDUYFZSA-N	n.a.	n.a.	n.a.	98.11	-2.891	3.065	3.324	0.0	0.0	0.0	2.0	0.0	InChI=1S/C22H38O4/c1-15(14-19(25-5)26-6)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(23)24/h15,17-19H,2,7-14H2,1,3-6H3,(H,23,24)/t15-,17+,18+,21-,22+/m1/s1	ZLHIOIIUQWUZEK-DSIDUYFZSA-N	C[C@H](CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)CC(OC)OC
NPC162501	UTBLUTBCAVVCIO-VIJDHDKPSA-N	n.a.	n.a.	n.a.	410.19	-2.466	0.619	0.619	8.0	5.0	136.68	6.0	3.0	InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21-/m0/s1	UTBLUTBCAVVCIO-VIJDHDKPSA-N	Cc1cc2C[C@@](C)(CO)C(=O)c2c(C)c1CCO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC162521	MUESDCGQEZPHAM-VORNLAKCSA-N	n.a.	n.a.	n.a.	610.13	-5.083	1.328	2.039	14.0	8.0	236.81	8.0	5.0	InChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)7-4-13-2-1-3-15(32)8-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-5-6-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/b7-4+/t21-,24-,26-,28+,30+/m1/s1	MUESDCGQEZPHAM-VORNLAKCSA-N	c1cc(/C=C/C(=O)O[C@H]2[C@@H]([C@@H](CO)O[C@H]([C@@H]2O)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O)cc(c1)O
NPC162524	WCRGITKUZAHUSZ-XIFFEERXSA-N	n.a.	n.a.	n.a.	592.29	-6.309	4.08	6.221	7.0	0.0	61.75	10.0	6.0	InChI=1S/C37H40N2O5/c1-39-17-15-27-22-35(42-4)36(43-5)23-31(27)33(39)19-24-6-9-28(10-7-24)44-37-20-25(8-13-34(37)41-3)18-32-30-12-11-29(40-2)21-26(30)14-16-38-32/h6-13,20-23,33H,14-19H2,1-5H3/t33-/m0/s1	WCRGITKUZAHUSZ-XIFFEERXSA-N	CN1CCc2cc(c(cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1=NCCc2cc(ccc12)OC)OC)OC
NPC162534	MKGZDUKUQPPHFM-CMDGGOBGSA-N	n.a.	n.a.	5364563	410.35	-6.735	6.459	6.95	1.0	0.0	17.07	5.0	4.0	InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+	MKGZDUKUQPPHFM-CMDGGOBGSA-N	CCC(/C=C/C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C
NPC162542	AHIONNAGCSGVAB-PTCKUGFYSA-N	n.a.	n.a.	6325134	734.46	-4.56	3.855	4.696	11.0	6.0	175.37	5.0	7.0	InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25?,26?,27-,28+,29-,30+,31+,32+,33-,34-,38-,39?,40+,41-/m0/s1	AHIONNAGCSGVAB-PTCKUGFYSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CCC32C)C(=O)O)C1(C)C)O)O)O
NPC162547	3-Methylsulfanylpropanal	3-methylsulfanylpropanal	CHEMBL333298	18635	104.03	-0.686	0.78	0.447	1.0	0.0	17.07	3.0	0.0	InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3	CLUWOWRTHNNBBU-UHFFFAOYSA-N	CSCCC=O
NPC162554	YGESMQWDYGHJFP-LLVKDONJSA-N	n.a.	n.a.	n.a.	249.14	-1.893	1.578	0.849	4.0	2.0	58.56	4.0	2.0	InChI=1S/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3/t11-/m1/s1	YGESMQWDYGHJFP-LLVKDONJSA-N	COc1cc(ccc1O)C(=O)C[C@H]1CCCCN1
NPC162555	WBKFBEXRADDJIW-BYPYZUCNSA-N	n.a.	n.a.	71373558	201.06	-1.642	-0.905	-2.38	5.0	3.0	81.14	3.0	1.0	InChI=1S/C7H11N3O2S/c1-10-3-9-5(6(10)13)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1	WBKFBEXRADDJIW-BYPYZUCNSA-N	Cn1cnc(C[C@@H](C(=O)O)N)c1S
NPC162558	SFZVRHWQKJMBGD-XHWFXLNJSA-N	n.a.	n.a.	6435768	300.17	-3.946	2.424	3.156	3.0	1.0	46.53	9.0	0.0	InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-	SFZVRHWQKJMBGD-XHWFXLNJSA-N	CCCC(CC/C=C/C=C/C#CC#C/C=C\CO)OC(=O)C
NPC16257	BMSROUVLRAQRBY-PREVOZTJSA-N	n.a.	n.a.	n.a.	394.31	-3.604	3.869	3.493	4.0	4.0	80.92	4.0	4.0	InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16+,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1	BMSROUVLRAQRBY-PREVOZTJSA-N	C[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@@H](C[C@@H]1C[C@H]3O)O
NPC162572	IDTIOCYBMWJUGJ-QPMXHLCOSA-N	n.a.	n.a.	6324822	824.46	-3.337	2.469	3.01	15.0	8.0	242.13	9.0	7.0	InChI=1S/C43H68O15/c1-38(2)25-10-13-42(6)26(9-8-21-22-18-39(3,37(53)54-7)14-16-43(22,36(51)52)17-15-41(21,42)5)40(25,4)12-11-27(38)57-34-32(50)30(48)33(24(20-45)56-34)58-35-31(49)29(47)28(46)23(19-44)55-35/h8,22-35,44-50H,9-20H2,1-7H3,(H,51,52)/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,39-,40-,41+,42+,43-/m0/s1	IDTIOCYBMWJUGJ-QPMXHLCOSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CC[C@@]5(CC[C@@]34C)C(=O)O)C(=O)OC)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC162579	QXHORPLJTIHQGR-YNEHKIRRSA-N	n.a.	n.a.	21636591	208.15	-3.823	2.703	3.061	2.0	0.0	18.46	0.0	3.0	InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3/t11-,12+,13+/m0/s1	QXHORPLJTIHQGR-YNEHKIRRSA-N	CC1(C)CC=C[C@@]2(C)[C@]31CC[C@](C)(O2)O3
NPC162587	PJPHIAMRKUNVSU-UXIGCNINSA-N	n.a.	n.a.	n.a.	232.15	-4.271	2.449	2.99	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13-,15-/m1/s1	PJPHIAMRKUNVSU-UXIGCNINSA-N	CC1=C2[C@H]3[C@H](CC[C@@]2(C)CCC1)C(=C)C(=O)O3
NPC162597	QZBUZNZTCQCSJK-UHFFFAOYSA-N	n.a.	n.a.	21579665	597.39	-4.444	4.73	4.46	10.0	2.0	120.41	12.0	4.0	InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3	QZBUZNZTCQCSJK-UHFFFAOYSA-N	COc1ccc(cc1O)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)O)O
NPC162609	KFKGGMRELGBRAF-ZETCQYMHSA-N	n.a.	n.a.	15109115	182.09	-1.848	1.208	1.642	3.0	1.0	54.37	1.0	1.0	InChI=1S/C10H14O3/c1-6-5-10(2,3)7(9(12)13)4-8(6)11/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m0/s1	KFKGGMRELGBRAF-ZETCQYMHSA-N	CC1=CC(C)(C)[C@@H](CC1=O)C(=O)O
NPC162612	Morachalcone A	(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one	CHEMBL465880	9862769	340.13	-3.406	3.075	4.643	5.0	4.0	97.99	5.0	2.0	InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+	NXBYIJSAISXPKJ-WEVVVXLNSA-N	CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C
NPC162613	[(2S,4R,5R,5As,6S,8S,9Ar,10S,10As)-2,5,6,10-Tetraacetyloxy-8-Hydroxy-10A-(2-Hydroxypropan-2-Yl)-3,5A-Dimethyl-9-Methylidene-2,4,5,6,7,8,9A,10-Octahydro-1H-Benzo[G]Azulen-4-Yl] Benzoate	[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate	CHEMBL339718	5321678	656.28	-4.423	2.189	2.529	12.0	2.0	171.96	12.0	4.0	InChI=1S/C35H44O12/c1-17-24(40)15-26(44-20(4)37)34(9)28(17)30(45-21(5)38)35(33(7,8)42)16-25(43-19(3)36)18(2)27(35)29(31(34)46-22(6)39)47-32(41)23-13-11-10-12-14-23/h10-14,24-26,28-31,40,42H,1,15-16H2,2-9H3/t24-,25-,26-,28-,29+,30-,31-,34+,35-/m0/s1	JQCUSGKZTBCFPV-BEISSDHJSA-N	C=C1[C@H](C[C@@H]([C@]2(C)[C@@H]1[C@@H]([C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C)O
NPC162615	19-O-Acetyldehydroandrographolide	[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate	CHEMBL3262987	46179874	374.21	-4.182	3.204	3.173	5.0	2.0	79.9	5.0	3.0	InChI=1S/C22H30O5/c1-14-5-8-18-21(3,17(14)7-6-16-10-12-26-20(16)25)11-9-19(24)22(18,4)13-27-15(2)23/h6-7,10,17-19,24H,1,5,8-9,11-13H2,2-4H3/b7-6+/t17-,18+,19-,21+,22+/m1/s1	LEZFQUGXNJHTGD-TUTLYMRMSA-N	C=C1CC[C@H]2[C@@](C)(CC[C@H]([C@@]2(C)COC(=O)C)O)[C@@H]1/C=C/C1=CCOC1=O
NPC162620	D-Leucine	(2R)-2-amino-4-methylpentanoic acid	CHEMBL1232258	439524;6950207	131.09	-0.832	0.073	-1.628	3.0	3.0	63.32	3.0	0.0	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1	ROHFNLRQFUQHCH-RXMQYKEDSA-N	CC(C)C[C@H](C(=O)O)N
NPC162630	CTROGWVSSFFUJS-UHFFFAOYSA-N	n.a.	n.a.	570530	258.16	-4.739	3.945	4.688	2.0	0.0	26.3	4.0	2.0	InChI=1S/C17H22O2/c1-13-9-11-15(12-10-13)17(2,3)19-16(18)14-7-5-4-6-8-14/h4-8,15H,1,9-12H2,2-3H3	CTROGWVSSFFUJS-UHFFFAOYSA-N	C=C1CCC(CC1)C(C)(C)OC(=O)c1ccccc1
NPC162632	1,2,6A,6B,9,9,12A-Heptamethyl-10-Oxo-1,3,4,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-Octadecahydro-2H-Picene-4A-Carboxylic Acid	(1S,2R,6aR,6aS,6bR,8aR,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL417927	10939393	454.34	-5.269	5.33	6.184	3.0	1.0	54.37	1.0	5.0	InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24?,27+,28-,29-,30?/m1/s1	MUCRYNWJQNHDJH-VTVIAGDMSA-N	C[C@@H]1CCC2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)C2[C@H]1C)C(=O)O
NPC162644	CQHXWPMUHGVWES-VYJAJWGXSA-N	n.a.	n.a.	n.a.	286.23	-5.575	4.59	4.666	1.0	0.0	17.07	2.0	3.0	InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,9,12-14,16-18H,5-6,8,10-11H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1	CQHXWPMUHGVWES-VYJAJWGXSA-N	CC(C)C1=C[C@@H]2C=C[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)C=O
NPC162653	YZRQUTZNTDAYPJ-UHFFFAOYSA-N	n.a.	CHEMBL1921809	14313843	349.1	-6.05	3.299	3.627	6.0	1.0	60.39	0.0	6.0	InChI=1S/C20H15NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7,20,22H,8-9H2,1H3	YZRQUTZNTDAYPJ-UHFFFAOYSA-N	OC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2
NPC162656	VSJGJMKGNMDJCI-JCHAVLMJSA-N	n.a.	n.a.	9906781	358.13	-1.314	0.156	0.065	9.0	4.0	134.91	4.0	3.0	InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10+,11+,12-,13+,15+,16-/m0/s1	VSJGJMKGNMDJCI-JCHAVLMJSA-N	C=C[C@H]1[C@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC162659	Mucronulatol	(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol	CHEMBL253474	442811	302.12	-3.762	3.174	2.969	5.0	2.0	68.15	3.0	3.0	InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1	NUNFZNIXYWTZMW-LLVKDONJSA-N	COc1ccc([C@@H]2Cc3ccc(cc3OC2)O)c(c1O)OC
NPC162667	HYUWBRLXQLHDHD-UHFFFAOYSA-N	n.a.	n.a.	24846126	1340.62	-0.36	-0.44	-2.44	31.0	16.0	469.97	15.0	12.0	InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3	HYUWBRLXQLHDHD-UHFFFAOYSA-N	CC1CCC2(C(C)C3C(CC4C5CCC6CC(CCC6(C)C5CC(=O)C34C)OC3C(C(C(C(CO)O3)OC3C(C(C(C(CO)O3)OC3C(C(C(C(CO)O3)O)OC3C(C(C(C(C)O3)OC3C(C(C(C(C)O3)O)O)O)O)O)OC3C(C(C(CO3)O)O)O)O)O)O)O)O2)OC1
NPC162668	1,7-Dihydroxy-2,3-Methylenedioxyxanthone	8,11-dihydroxy-[1,3]dioxolo[4,5-b]xanthen-10-one	CHEMBL2436930	5316803	272.03	-3.718	2.366	2.682	6.0	2.0	89.13	0.0	4.0	InChI=1S/C14H8O6/c15-6-1-2-8-7(3-6)12(16)11-9(20-8)4-10-14(13(11)17)19-5-18-10/h1-4,15,17H,5H2	BMRWSZGEVSNEOM-UHFFFAOYSA-N	Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)OCO2
NPC162671	DWLJVOJBWLYMJO-AXRAJECPSA-N	n.a.	n.a.	10991442	340.18	-2.92	1.774	1.6	5.0	1.0	62.13	3.0	5.0	InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20+/m0/s1	DWLJVOJBWLYMJO-AXRAJECPSA-N	C[C@@H]([C@@H]1CN2CC[C@@]34c5ccccc5NC4=C([C@H]1C[C@H]23)C(=O)OC)O
NPC162677	OHCHAAIKJDAFAY-UHFFFAOYSA-N	n.a.	n.a.	5316783	268.13	-2.038	1.401	1.528	5.0	3.0	86.99	6.0	1.0	InChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(3,18)11-5-4-10(7-15)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3	OHCHAAIKJDAFAY-UHFFFAOYSA-N	CC(C)C(=O)OCC(C)(c1ccc(cc1O)CO)O
NPC162678	DQVXKPUFGSPUGZ-YTFOTSKYSA-N	n.a.	n.a.	11053721	238.19	-3.146	3.417	3.354	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)14(16)13(11)12/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15-/m0/s1	DQVXKPUFGSPUGZ-YTFOTSKYSA-N	CC(C)[C@@H]1CCC(=C)[C@@H]2CC[C@@](C)([C@H]([C@@H]12)O)O
NPC162680	4'-Hydroxy-5,7-Dimethoxyisoflavone	3-(4-hydroxyphenyl)-5,7-dimethoxychromen-4-one	CHEMBL445815	12458245	298.08	-3.673	2.812	3.127	5.0	1.0	68.9	3.0	3.0	InChI=1S/C17H14O5/c1-20-12-7-14(21-2)16-15(8-12)22-9-13(17(16)19)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3	YZBVKMUAJDLNMZ-UHFFFAOYSA-N	COc1cc(OC)cc2c1c(=O)c(co2)c1ccc(cc1)O
NPC162685	2-[(3S,3As,5Ar,5Br,7As,11As,11Br,13Ar,13Bs)-5A,5B,8,8,11A,13B-Hexamethyl-1,2,3,3A,4,5,6,7,7A,9,10,11,11B,12,13,13A-Hexadecahydrocyclopenta[A]Chrysen-3-Yl]Propan-2-Ol	2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-ol	CHEMBL2448591	164874	428.4	-6.545	5.659	7.608	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1	PNJBOAVCVAVRGR-UDCAXGDQSA-N	C[C@]12CC[C@@H]([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C(O)(C)C
NPC162689	2-Phenylquinoline	2-phenylquinoline	CHEMBL89786	71545	205.09	-4.996	3.86	4.044	1.0	0.0	12.89	1.0	3.0	InChI=1S/C15H11N/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H	FSEXLNMNADBYJU-UHFFFAOYSA-N	c1ccc(cc1)c1ccc2c(n1)cccc2
NPC16269	Lespeflorin G11	n.a.	CHEMBL564950	25243327	406.18	-2.873	4.741	6.681	5.0	2.0	68.15	2.0	5.0	InChI=1S/C25H26O5/c1-13(2)5-6-14-9-17-21(11-19(14)26)28-12-18-16-10-20(27)24-15(22(16)29-23(17)18)7-8-25(3,4)30-24/h5,7-11,18,23,26-27H,6,12H2,1-4H3/t18-,23-/m0/s1	RUXZLRGFTZAFJO-MBSDFSHPSA-N	CC(=CCc1cc2c(cc1O)OC[C@H]1c3cc(c4c(C=CC(C)(C)O4)c3O[C@@H]21)O)C
NPC162693	ZZMNWJVJUKMZJY-UHFFFAOYSA-N	n.a.	n.a.	585998	370.11	-5.075	2.874	2.799	7.0	0.0	64.61	3.0	6.0	InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2	ZZMNWJVJUKMZJY-UHFFFAOYSA-N	c1cc2c(cc1C1C3COC(C3CO1)Oc1ccc3c(c1)OCO3)OCO2
NPC162694	(5Ar,11Bs,11Cs)-9-Hydroxy-10-Methoxy-1-Methyl-2,3,5,5A,11B,11C-Hexahydroisochromeno[3,4-G]Indol-7-One	(5aR,11bS,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one	CHEMBL1979251	388787	301.13	-3.089	1.782	2.339	5.0	1.0	59.0	1.0	4.0	InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/p+1/t13-,15-,16-/m1/s1	VLDOBKJPRUQEEC-FVQBIDKESA-N	C[NH+]1CCC2=CC[C@@H]3[C@@H](c4cc(c(cc4C(=O)O3)O)OC)[C@H]12
NPC16270	Bufalin-3-Hemisuberate	8-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid	CHEMBL2069056	67050194	542.32	-4.758	3.758	5.364	7.0	2.0	114.04	10.0	5.0	InChI=1S/C32H46O7/c1-30-16-13-23(39-29(36)8-6-4-3-5-7-27(33)34)19-22(30)10-11-26-25(30)14-17-31(2)24(15-18-32(26,31)37)21-9-12-28(35)38-20-21/h9,12,20,22-26,37H,3-8,10-11,13-19H2,1-2H3,(H,33,34)/t22-,23+,24-,25+,26-,30+,31-,32+/m1/s1	RMMRFKRTCRMYRY-IHSZOXLFSA-N	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)c1ccc(=O)oc1)OC(=O)CCCCCCC(=O)O
NPC162704	XENYZNVJFQEFDC-LFLWPQTJSA-N	n.a.	n.a.	n.a.	638.37	-3.991	2.139	2.257	11.0	5.0	164.37	12.0	4.0	InChI=1S/C17H22O4/c1-10-5-7-14-12(3)17(19)21-16(14)9-11(2)15(8-6-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16+/m0/s1	XENYZNVJFQEFDC-LFLWPQTJSA-N	C/C/1=C\C[C@@H](/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)OC(=O)C
NPC162713	YFQRESLNQCVIHZ-RUFHOYTMSA-N	n.a.	n.a.	n.a.	268.17	-2.858	3.073	3.046	4.0	1.0	55.76	0.0	3.0	InChI=1S/C15H24O4/c1-8-5-4-6-15(3)13(16)12-10(7-11(8)19-15)9(2)14(17)18-12/h8-13,16H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13-,15-/m1/s1	YFQRESLNQCVIHZ-RUFHOYTMSA-N	C[C@@H]1CCC[C@]2(C)[C@@H]([C@@H]3[C@H](C[C@H]1O2)[C@@H](C)C(=O)O3)O
NPC16272	GSIZVLCQLAZSSP-QAJFTPDKSA-N	n.a.	n.a.	25007695	344.16	-4.154	3.745	3.642	5.0	2.0	68.15	6.0	3.0	InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20-/m0/s1	GSIZVLCQLAZSSP-QAJFTPDKSA-N	C[C@@H](Cc1ccc2c(c1)OCO2)[C@H](C)[C@@H](c1ccc(c(c1)OC)O)O
NPC162720	ORQFDHFZSMXRLM-HZPDHXFCSA-N	n.a.	n.a.	515707	358.21	-5.46	4.689	5.018	4.0	0.0	36.92	9.0	2.0	InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16-/m1/s1	ORQFDHFZSMXRLM-HZPDHXFCSA-N	C[C@H](Cc1ccc(c(c1)OC)OC)[C@H](C)Cc1ccc(c(c1)OC)OC
NPC162724	LRQKKQYUECPRMI-YHUSEBDRSA-N	n.a.	n.a.	15726752	334.21	-3.073	1.535	3.105	4.0	1.0	55.76	0.0	4.0	InChI=1S/C20H30O4/c1-13-14(21)15(22)16-17(2,3)6-5-7-18(16,4)20(13)9-8-19(24-20)10-11-23-12-19/h10-11,13-14,16,21H,5-9,12H2,1-4H3/t13-,14-,16+,18+,19-,20-/m1/s1	LRQKKQYUECPRMI-YHUSEBDRSA-N	C[C@@H]1[C@H](C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@]21CC[C@]1(C=COC1)O2)O
NPC162730	Undulifoline	n.a.	CHEMBL459209	44561426	340.18	-1.993	2.714	2.503	5.0	1.0	54.56	2.0	5.0	InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-/m0/s1	ITRBOGBMPGNZBO-AJRGADBESA-N	COC(=O)[C@@]12COCC[C@H]3[C@@H]1CCN([C@H]3c1c2[nH]c2c1cccc2)C
NPC162731	KCVXNPDAHDGXFD-YOVYLDAJSA-N	n.a.	n.a.	441473	267.15	-1.109	1.294	1.158	5.0	1.0	48.95	4.0	2.0	InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1	KCVXNPDAHDGXFD-YOVYLDAJSA-N	c1cc(cc(c1)O)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC162737	JSQZPUUCMYDLKO-WJPDYIDTSA-N	n.a.	n.a.	6429143	158.11	-2.446	2.735	2.566	0.0	0.0	0.0	3.0	1.0	InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h2-8,10-11H,9H2,1H3/b3-2+,6-4+	JSQZPUUCMYDLKO-WJPDYIDTSA-N	C/C=C/C=C/Cc1ccccc1
NPC162742	Campesterol	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL520535	173183	400.37	-6.759	6.697	7.735	1.0	1.0	20.23	5.0	4.0	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1	SGNBVLSWZMBQTH-PODYLUTMSA-N	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C
NPC162762	XEAHABRMMIVTAK-AEDLCGPGSA-N	n.a.	n.a.	101402541	540.18	-2.742	-0.271	0.376	13.0	7.0	204.83	8.0	4.0	InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4+/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1	XEAHABRMMIVTAK-AEDLCGPGSA-N	C[C@@]1(C[C@H]([C@@]2(C=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O
NPC162766	IWPRSBXDWFAINE-UHFFFAOYSA-N	n.a.	n.a.	127197	976.72	-2.375	6.261	10.067	12.0	7.0	195.6	27.0	6.0	InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(58)69-54-51(64)49(62)48(61)50(63)53(54)66-34-44-46(59)47(60)52(65)55(68-44)67-39-29-31-56(6)38(33-39)25-26-40-42-28-27-41(57(42,7)32-30-43(40)56)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-55,59-65H,8-24,26-34H2,1-7H3	IWPRSBXDWFAINE-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OC1C(C(C(C(C1OCC1C(C(C(C(OC2CCC3(C)C(=CCC4C5CCC(C(C)CCC(CC)C(C)C)C5(C)CCC34)C2)O1)O)O)O)O)O)O)O
NPC16277	MSOGCLLYGZKBRH-SQYBHLNFSA-N	n.a.	n.a.	101266435	670.34	-4.723	2.964	3.617	11.0	0.0	136.8	13.0	5.0	InChI=1S/C37H50O11/c1-11-19(2)34(41)48-33-31-32-35(6,18-45-31)27(46-21(4)38)16-28(47-22(5)39)36(32,7)26(15-29(40)43-10)37(33,8)30-20(3)24(14-25(30)42-9)23-12-13-44-17-23/h11-13,17,24-28,31-33H,14-16,18H2,1-10H3/b19-11+/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1	MSOGCLLYGZKBRH-SQYBHLNFSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](C)(CO2)[C@@H](C[C@@H]([C@]3(C)[C@@H](CC(=O)OC)[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC)c1ccoc1)OC(=O)C)OC(=O)C
NPC16279	Secosubamolide	methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]hexadec-2-enoate	CHEMBL219035	16104910	340.26	-5.0	3.733	5.83	4.0	0.0	60.44	17.0	0.0	InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3/b18-16+/t19-/m1/s1	GRBBECUHXQCEBW-WNZNBFKUSA-N	CCCCCCCCCCCCC/C=C(\[C@@H](C(=O)C)O)/C(=O)OC
NPC162795	NXIXBHMKUKUWCV-UHFFFAOYSA-N	n.a.	n.a.	102004698	400.28	-6.666	5.355	7.421	1.0	0.0	17.07	10.0	3.0	InChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3	NXIXBHMKUKUWCV-UHFFFAOYSA-N	CC(=CCCC1=CCC(C(CCc2ccccc2)C1)C(=O)CCc1ccccc1)C
NPC162797	JRHJXXLCNATYLS-YYKJXEQTSA-N	n.a.	n.a.	101298745	584.42	-4.41	4.134	5.969	3.0	2.0	49.69	9.0	3.0	InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20-/t33-,34+,35+,36+,40-/m1/s1	JRHJXXLCNATYLS-YYKJXEQTSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/[C@@H]1C=C2C(C)(C)C[C@@H](C[C@@]2(C)O1)O)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C
NPC162799	Ambiguine G Nitrile	n.a.	CHEMBL2205090	10834980	402.19	-7.58	4.756	6.385	2.0	1.0	39.58	1.0	5.0	InChI=1S/C26H27ClN2/c1-7-26(6)17-11-14(13-28)24(2,3)23-22-20(17)16(12-19(26)27)25(4,5)15-9-8-10-18(29-23)21(15)22/h7-11,16,19,29H,1,12H2,2-6H3/t16-,19+,26+/m0/s1	HFHQOKOLRORURO-KGVVXCLESA-N	C=C[C@]1(C)C2=C3[C@H](C[C@H]1Cl)C(C)(C)c1cccc4c1c3c(C(C)(C)C(=C2)C#N)[nH]4
NPC162803	RYBFLVMGRQCAQI-UHFFFAOYSA-N	n.a.	n.a.	10383752	358.11	-3.637	1.373	1.736	7.0	1.0	98.5	5.0	4.0	InChI=1S/C19H18O7/c1-10-7-12(24-18(10)22)8-19(2)14(26-19)9-23-13-5-3-11-4-6-15(20)25-17(11)16(13)21/h3-6,12,14,21H,1,7-9H2,2H3	RYBFLVMGRQCAQI-UHFFFAOYSA-N	C=C1CC(CC2(C)C(COc3ccc4ccc(=O)oc4c3O)O2)OC1=O
NPC162806	PADQINQHPQKXNL-LSDHHAIUSA-M	n.a.	n.a.	25244967	288.06	-2.725	0.259	0.853	6.0	4.0	107.22	1.0	3.0	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/p-1/t14-,15+/m0/s1	PADQINQHPQKXNL-LSDHHAIUSA-M	c1cc(ccc1[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O)[O-]
NPC162812	Decaturin B	n.a.	CHEMBL517512	10896433	505.25	-4.348	3.295	3.648	7.0	2.0	102.02	1.0	8.0	InChI=1S/C30H35NO6/c1-17-7-8-22-27(4,10-9-21-26(2,3)29(34)12-11-28(21,22)16-35-29)30(17)24(32)23-20(37-30)14-19(36-25(23)33)18-6-5-13-31-15-18/h5-7,13-15,21-22,24,32,34H,8-12,16H2,1-4H3/t21-,22-,24-,27+,28+,29-,30+/m0/s1	TWFKYYSBMIGIGV-SCBNGLQJSA-N	CC1=CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)[C@@]4(CC[C@]23CO4)O)[C@@]21[C@H](c1c(cc(c3cccnc3)oc1=O)O2)O
NPC162817	NBVIIZOMXOSKIV-HFIYWVGBSA-N	n.a.	n.a.	n.a.	794.64	-7.483	6.598	11.911	6.0	2.0	85.22	20.0	6.0	InChI=1S/C51H86O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(53)57-45-44(54)38(34-52)55-46(45)56-41-28-30-49(7)39(47(41,4)5)27-31-51(9)40(49)25-24-37-43-36(35(2)3)26-29-48(43,6)32-33-50(37,51)8/h24,36,38-41,43-46,52,54H,2,10-23,25-34H2,1,3-9H3/t36-,38+,39-,40+,41-,43+,44-,45+,46+,48+,49-,50+,51+/m0/s1	NBVIIZOMXOSKIV-HFIYWVGBSA-N	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H](CO)O[C@@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(=C)C)C1(C)C)O
NPC162821	DDMAUIOCNQXFHL-CQSZACIVSA-N	n.a.	n.a.	n.a.	496.28	-4.171	1.634	2.487	6.0	2.0	108.74	5.0	4.0	InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m1/s1	DDMAUIOCNQXFHL-CQSZACIVSA-N	CC(=CCc1c(cc2c(C[C@H](CO2)c2ccc(cc2O)O)c1OC)OC)C
NPC162822	DFPMSGMNTNDNHN-UURCFQRRSA-N	n.a.	n.a.	91740219	580.18	-3.278	0.785	-0.186	14.0	8.0	225.06	6.0	5.0	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16?,18-,20?,21-,22?,23-,24?,25+,26?,27-/m1/s1	DFPMSGMNTNDNHN-UURCFQRRSA-N	CC1C(C(C(C(O1)O[C@H]1[C@@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2C(=O)CC(c3ccc(cc3)O)Oc2c1)O)O)O)O)O)O
NPC162828	GNNAZOFNKOMONV-MSGMIQHVSA-N	n.a.	n.a.	441801	488.2	-4.392	1.034	1.739	9.0	2.0	135.8	2.0	6.0	InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1	GNNAZOFNKOMONV-MSGMIQHVSA-N	CC(C)([C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4[C@]23O4)[C@@]21COC(=O)C[C@@H]2O)O
NPC162832	OTUPBCGZQLZEQS-XLIONFOSSA-N	n.a.	n.a.	n.a.	340.2	-6.402	4.685	5.455	3.0	1.0	38.69	4.0	3.0	InChI=1S/C22H28O3/c1-7-24-21-16(13(4)5)11-15-9-8-14(6)18-19(15)22(21)25-17(20(18)23)10-12(2)3/h8-11,13,17,20,23H,7H2,1-6H3/t17-,20+/m1/s1	OTUPBCGZQLZEQS-XLIONFOSSA-N	CCOc1c(cc2ccc(C)c3c2c1O[C@H](C=C(C)C)[C@@H]3O)C(C)C
NPC162839	CIJCJSUCYZJZJR-QOJYVNSGSA-N	n.a.	n.a.	10872343	370.2	-1.864	0.824	1.113	7.0	4.0	116.45	5.0	2.0	InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,12,14-18,20,22-24H,7-9H2,1-4H3/b6-5+/t12-,14-,15-,16+,17-,18-/m1/s1	CIJCJSUCYZJZJR-QOJYVNSGSA-N	CC1=C(/C=C/C(=O)C)C(C)(C)C[C@@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC16284	LDVDGGIHTUCGMX-REKFSXRJSA-N	n.a.	n.a.	102004596	332.2	-4.275	4.044	4.02	4.0	2.0	66.13	0.0	5.0	InChI=1S/C20H28O4/c1-10-12-14(23-17(10)22)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15)16(12)24-20/h11,13-16,21H,5-9H2,1-4H3/t11-,13+,14+,15+,16-,19-,20+/m1/s1	LDVDGGIHTUCGMX-REKFSXRJSA-N	CC1=C2[C@@H]([C@@H]([C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]43[C@@H]2O4)O)OC1=O
NPC162840	JEVQMFCVKPRBOJ-LVEPHLHJSA-N	n.a.	n.a.	72945687	1204.62	-3.301	2.227	2.686	25.0	14.0	392.59	13.0	10.0	InChI=1S/C59H96O25/c1-24-34(62)39(67)44(72)49(77-24)82-46-41(69)37(65)29(21-60)79-51(46)81-33-13-14-56(7)31(55(33,5)6)12-15-58(9)32(56)11-10-26-27-20-54(3,4)16-18-59(27,19-17-57(26,58)8)53(74)84-52-47(83-50-45(73)40(68)35(63)25(2)78-50)42(70)38(66)30(80-52)23-76-48-43(71)36(64)28(61)22-75-48/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1	JEVQMFCVKPRBOJ-LVEPHLHJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)C1(C)C)O)O)O)O)O
NPC162847	ILDJOSFNVDLQPM-MWNCTCPHSA-N	n.a.	n.a.	n.a.	576.16	-3.745	1.872	3.395	11.0	9.0	200.53	3.0	6.0	InChI=1S/C16H17NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h1-2,5-6,11,14-15,18-19H,3-4,7-8H2/t11-,14+,15-,16-/m0/s1	ILDJOSFNVDLQPM-MWNCTCPHSA-N	C1=C[C@@H]2[C@@]3(CCN2Cc2cc4c(cc32)OCO4)[C@H]([C@H]1O)O
NPC162851	Picropolygamain	(5R,5aS,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one	CHEMBL478942	10338061	352.09	-4.776	2.726	3.441	6.0	0.0	63.22	1.0	6.0	InChI=1S/C20H16O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12,18-19H,3,7-9H2/t12-,18+,19+/m0/s1	SCTKDFCQZSBHEE-GESALYCCSA-N	O=C1OC[C@H]2[C@@H]1[C@H](c1ccc3c(c1)OCO3)c1c(C2)cc2c(c1)OCO2
NPC162863	HBTHUBMUAHAWBC-KCQAQPDRSA-N	n.a.	n.a.	21674978	220.18	-3.991	4.176	3.961	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15+/m0/s1	HBTHUBMUAHAWBC-KCQAQPDRSA-N	CC(C)[C@@H]1CC[C@H](C)[C@@]21CC=C(C)C(=O)C2
NPC162866	ZJQHXIIOVKOVID-RDBSUJKOSA-N	n.a.	n.a.	46173955	254.19	-1.546	2.205	1.766	3.0	3.0	60.69	1.0	1.0	InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1	ZJQHXIIOVKOVID-RDBSUJKOSA-N	C=C1CC[C@H](C[C@@H](C(=C)CC[C@@H]1O)O)C(C)(C)O
NPC162867	2-Oxaisodauc-5-En-12-Al	(3R,3aS,8aS)-8a-methyl-8-oxo-3-propan-2-yl-1,2,3,3a,6,7-hexahydroazulene-5-carbaldehyde	CHEMBL2331813	14446658	234.16	-2.896	3.006	2.808	2.0	0.0	34.14	2.0	2.0	InChI=1S/C15H22O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-13H,4-7H2,1-3H3/t12-,13-,15+/m1/s1	VYPYFZUEGQREKP-NFAWXSAZSA-N	CC(C)[C@H]1CC[C@@]2(C)[C@@H]1C=C(CCC2=O)C=O
NPC162869	SGWLCEXRWADMOA-ZDUSSCGKSA-N	n.a.	CHEMBL3397955	n.a.	360.12	-4.294	2.723	2.952	7.0	1.0	83.45	5.0	3.0	InChI=1S/C19H20O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-8,13,21H,9H2,1-4H3/t13-/m0/s1	SGWLCEXRWADMOA-ZDUSSCGKSA-N	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(OC)c(c(c2O)OC)OC
NPC16287	Mangiferonic Acid	n.a.	CHEMBL490331	14034474	454.34	-4.735	5.065	6.716	3.0	1.0	54.37	5.0	5.0	InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1	MZPNVEOVZSHYMZ-NTXGJNAHSA-N	C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C
NPC162870	FEWFGHQMEYATJR-XTEDJDMISA-N	n.a.	n.a.	5282815	278.22	-3.329	3.438	4.383	2.0	1.0	37.3	13.0	0.0	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(H,19,20)/b7-6-,10-9-,16-15+	FEWFGHQMEYATJR-XTEDJDMISA-N	CCCCC/C=C\C/C=C\CCCC/C=C/CC(=O)O
NPC162872	SEBFKMXJBCUCAI-ZSAXZHEQSA-N	n.a.	n.a.	45933924	482.12	-4.799	2.368	2.105	10.0	5.0	155.14	4.0	5.0	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23?,24?,25-/m1/s1	SEBFKMXJBCUCAI-ZSAXZHEQSA-N	COc1cc(ccc1O)C1[C@@H](CO)Oc2ccc(cc2O1)[C@@H]1C(C(=O)c2c(cc(cc2O1)O)O)O
NPC16288	OQHHMEQHMAJSTD-NTSZXJHNSA-N	n.a.	n.a.	n.a.	368.22	-3.157	2.458	2.763	6.0	2.0	96.36	5.0	3.0	InChI=1S/C20H32O6/c1-17(2,16(23)24)12-6-8-19(4)13(18(12,3)10-15(21)22)7-9-20(5,26-19)14-11-25-14/h12-14H,6-11H2,1-5H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,18-,19+,20-/m1/s1	OQHHMEQHMAJSTD-NTSZXJHNSA-N	CC(C)([C@H]1CC[C@@]2(C)[C@@H](CC[C@](C)([C@@H]3CO3)O2)[C@]1(C)CC(=O)[O-])C(=O)[O-]
NPC162890	DASOUCLGLBPXLC-HMYOJTDCSA-N	n.a.	n.a.	15137988	414.39	-6.899	6.81	8.257	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,19-24,26,30H,8-13,15-18H2,1-7H3/t20-,21+,22-,23+,24+,26+,28-,29-/m1/s1	DASOUCLGLBPXLC-HMYOJTDCSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC162891	HBVOEGGRCJCMLG-XNISGLLXSA-N	n.a.	n.a.	n.a.	220.18	-3.555	3.329	3.824	1.0	1.0	20.23	5.0	1.0	InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,15-16H,3-4,6,8-11H2,1-2H3/b13-5-/t15-/m0/s1	HBVOEGGRCJCMLG-XNISGLLXSA-N	CC1=CC[C@@H](CC1)C(=C)CC/C=C(/C)\CO
NPC162912	UEOKCUGZTJHPBW-AAKUPCIZSA-N	n.a.	n.a.	5281540	308.09	-2.442	0.777	0.802	7.0	1.0	91.29	2.0	4.0	InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1	UEOKCUGZTJHPBW-AAKUPCIZSA-N	C/C=C/1\[C@H]2[C@@]3(C=C[C@@H]4[C@H](C(=O)OC)[C@@H](O)O[C@@H]([C@H]34)O2)OC1=O
NPC162925	Ipomotaoside A	n.a.	CHEMBL1631409	50900934	1304.8	-5.991	5.43	12.291	21.0	5.0	280.19	34.0	6.0	InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)83-70(66(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(60(80)64(63)87-53(73)42-35-26-21-17-15-12-9-2)90-62-48(6)84-71-67(59(62)79)88-54(74)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-69-65(92-71)57(77)56(76)46(4)81-69/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+/m1/s1	RWELBFDBNJXLOK-RQSNGXSLSA-N	CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccccc1)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1OC(=O)CCCCCCCCC)O)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O2
NPC162935	Lambertic Acid	(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid	CHEMBL519807	13370049	316.2	-3.868	3.844	4.479	3.0	2.0	57.53	2.0	3.0	InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19-,20+/m1/s1	AYDJDNNMKHXZOQ-RLLQIKCJSA-N	CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC[C@]3(C)C(=O)O)C
NPC162939	6-[(3E,5E,7S)-5,7-Dimethyl-2-Oxonona-3,5-Dienyl]-2,4-Dihydroxy-3-Methylbenzaldehyde	6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde	CHEMBL1456313	16745396	316.17	-2.438	1.944	3.28	4.0	2.0	74.6	7.0	1.0	InChI=1S/C19H24O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,10-12,22-23H,5,9H2,1-4H3/b7-6+,13-8+/t12-/m0/s1	SRUILBLGVMJFPG-YDROHTJRSA-N	CC[C@H](C)/C=C(\C)/C=C/C(=O)Cc1cc(c(C)c(c1C=O)O)O
NPC162952	MSKODIWLGXEVTN-UHFFFAOYSA-N	n.a.	n.a.	12302850	404.16	-2.579	3.924	6.277	5.0	2.0	79.9	3.0	4.0	InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3	MSKODIWLGXEVTN-UHFFFAOYSA-N	CC(=CCc1cc(ccc1O)c1coc2cc3c(C=CC(C)(C)O3)c(c2c1=O)O)C
NPC162970	QOVGHSPSIUCXQC-UHFFFAOYSA-M	n.a.	n.a.	54683737	152.12	-2.266	1.51	2.381	1.0	0.0	17.07	0.0	1.0	InChI=1S/C7H6O3.Ag/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1	QOVGHSPSIUCXQC-UHFFFAOYSA-M	c1ccc(c(c1)C(=O)O)[O-].[Ag+]
NPC162973	(Rel 5S,6R,8R,9R,10S)-6-Acetoxy-9-Hydroxy-13(14)-Labden-16,15-Olide	[(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate	CHEMBL2436598	10022565	378.24	-4.489	3.786	4.216	5.0	2.0	79.9	5.0	3.0	InChI=1S/C22H34O5/c1-14-13-17(27-15(2)23)18-20(3,4)9-6-10-21(18,5)22(14,25)11-7-16-8-12-26-19(16)24/h8,14,17-18,25H,6-7,9-13H2,1-5H3/t14-,17-,18+,21+,22-/m1/s1	FFOPQHZFBMZAKK-UJHQHGQKSA-N	C[C@@H]1C[C@H]([C@H]2C(C)(C)CCC[C@]2(C)[C@]1(CCC1=CCOC1=O)O)OC(=O)C
NPC162978	NMLGOWUQMSVVMQ-XFEABGAUSA-N	n.a.	n.a.	n.a.	348.16	-2.742	1.438	1.122	6.0	2.0	93.06	5.0	2.0	InChI=1S/C19H24O6/c1-11-5-4-6-14(10-24-18(22)12(2)9-20)8-16-17(15(21)7-11)13(3)19(23)25-16/h6-7,15-17,20-21H,2-5,8-10H2,1H3/b11-7+,14-6?/t15-,16+,17+/m1/s1	NMLGOWUQMSVVMQ-XFEABGAUSA-N	C/C/1=C\[C@H]([C@@H]2C(=C)C(=O)O[C@H]2CC(=CCC1)COC(=O)C(=C)CO)O
NPC162986	PZQOXRKFZMYSOB-GDIXRRRYSA-N	n.a.	n.a.	60199643	462.08	-4.616	4.023	5.071	2.0	1.0	29.46	3.0	2.0	InChI=1S/C20H32Br2O2/c1-14(15-8-12-20(5,23)17(22)13-15)7-6-10-19(4)11-9-16(21)18(2,3)24-19/h6-7,10,15-17,23H,8-9,11-13H2,1-5H3/b10-6+,14-7+/t15-,16-,17-,19-,20+/m1/s1	PZQOXRKFZMYSOB-GDIXRRRYSA-N	C/C(=C\C=C\[C@]1(C)CC[C@H](C(C)(C)O1)Br)/[C@@H]1CC[C@@](C)([C@@H](C1)Br)O
NPC162994	ARFBOYDNJXQGTO-MZERNFPUSA-N	n.a.	n.a.	n.a.	342.15	-3.782	2.207	2.394	5.0	1.0	64.99	4.0	4.0	InChI=1S/C20H22O5/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(20)22)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17,19,22H,1,5,10H2,2-3H3/t11-,16+,17-,19-,20+/m1/s1	ARFBOYDNJXQGTO-MZERNFPUSA-N	C=CCC1=C[C@@]2([C@H](C)[C@@H](c3ccc4c(c3)OCO4)[C@H](C1=O)[C@H]2O)OC
NPC163004	Phorbol	n.a.	CHEMBL124518	442070	364.19	-3.172	0.707	1.238	6.0	5.0	118.22	1.0	4.0	InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1	QGVLYPPODPLXMB-UBTYZVCOSA-N	CC1=C[C@@H]2[C@](CC(=C[C@H]3[C@@H]4C(C)(C)[C@@]4([C@@H]([C@@H](C)[C@]23O)O)O)CO)(C1=O)O
NPC163011	FLWOSPALDYFRIT-HEZPVVCHSA-N	n.a.	n.a.	n.a.	1998.17	-4.175	-0.137	2.422	56.0	37.0	990.51	2.0	21.0	InChI=1S/C87H58O56/c88-14-1-9-21(49(100)43(14)94)22-10(2-15(89)44(95)50(22)101)79(124)142-75-73-70-35(34-39(82(127)138-70)30(58(109)67(118)62(34)113)29-38(84(129)141-73)28(56(107)65(116)57(29)108)25-13(5-18(92)47(98)53(25)104)80(125)143-86(75,131)8-134-76(9)121)33-36-26(54(105)66(117)61(33)112)24-12(4-17(91)46(97)52(24)103)78(123)137-69-20(7-133-81(36)126)136-77(122)11-3-16(90)45(96)51(102)23(11)27-37-31(59(110)64(115)55(27)106)32-40-41(63(114)68(119)60(32)111)42(71(139-85(40)130)72(69)140-83(37)128)87(132)74(120)48(99)19(93)6-135-87/h1-5,19-20,35,42,48,69-75,88-120,131-132H,6-8H2/t19-,20-,35-,42-,48+,69+,70+,71-,72-,73+,74+,75-,86-,87+/m0/s1	FLWOSPALDYFRIT-HEZPVVCHSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H]4[C@H]5[C@@H](c6c7c(-c8c(cc(c(c8O)O)O)C(=O)O[C@@H]8[C@H](COC7=O)OC(=O)c7cc(c(c(c7-c7c9c(-c%10c%11c([C@@H]([C@@H]([C@H]8OC9=O)OC%11=O)[C@@]8([C@@H]([C@@H]([C@H](CO8)O)O)O)O)c(c(c%10O)O)O)c(c(c7O)O)O)O)O)O)c(c(c6O)O)O)c6c(c(-c7c(c(-c8c(cc(c(c8O)O)O)C(=O)O[C@]3(COC2=O)O)c(c(c7O)O)O)C(=O)O4)c(c(c6O)O)O)C(=O)O5)c(c(c1O)O)O
NPC163012	HDIPTJUHEOGXQC-SNVBAGLBSA-N	n.a.	n.a.	442157	338.13	-3.618	1.189	1.263	6.0	2.0	84.58	2.0	4.0	InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1	HDIPTJUHEOGXQC-SNVBAGLBSA-N	C[C@H](c1cncc2c1cc1-c3cc(c(cc3CCn1c2=O)OC)O)O
NPC163013	YGBZFOQXPOGACY-VLSHKJCESA-N	n.a.	n.a.	n.a.	462.21	-1.911	-0.366	-0.912	11.0	6.0	175.37	9.0	3.0	InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8-/t16-,17+,19+,20+/m1/s1	YGBZFOQXPOGACY-VLSHKJCESA-N	C=C/C(=C\C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O)/C
NPC163020	Chlorantene G	(2R,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydronaphthalen-1-one	CHEMBL457445	25147593	236.18	-4.574	2.733	3.231	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H24O2/c1-10(2)15(17)9-8-14(4)7-5-6-11(3)12(14)13(15)16/h10,12,17H,3,5-9H2,1-2,4H3/t12-,14-,15-/m1/s1	CGBPJGAERNQIPQ-BPLDGKMQSA-N	C=C1CCC[C@]2([C@H]1C(=O)[C@@](O)(CC2)C(C)C)C
NPC163021	FOISOSPAXRXEBA-XRBJUCBZSA-N	n.a.	n.a.	n.a.	306.22	-2.92	3.051	2.427	3.0	2.0	57.53	0.0	4.0	InChI=1S/C19H30O3/c1-18-8-3-4-14(20)13(18)10-15(21)17-11-5-6-16(22)19(11,2)9-7-12(17)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12-,13-,14+,16-,17-,18+,19-/m0/s1	FOISOSPAXRXEBA-XRBJUCBZSA-N	C[C@@]12CCC[C@H]([C@@H]2CC(=O)[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]12)O)O
NPC163029	2-(4-Hydroxyphenyl)-5-(E)-Propenylbenzofuran	4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol	CHEMBL2147422	53483951	250.1	-4.482	3.456	4.442	2.0	1.0	33.37	2.0	3.0	InChI=1S/C17H14O2/c1-2-3-12-4-9-16-14(10-12)11-17(19-16)13-5-7-15(18)8-6-13/h2-11,18H,1H3/b3-2+	OAMUEWCGJSSPRS-NSCUHMNNSA-N	C/C=C/c1ccc2c(c1)cc(c1ccc(cc1)O)o2
NPC163040	YBSOZBAOISFOEQ-SASLEBNYSA-N	n.a.	n.a.	53483704	690.4	-4.41	3.232	4.097	11.0	2.0	154.89	14.0	5.0	InChI=1S/C38H58O11/c1-21(19-45-35-33(43)34(49-24(4)41)30(20-46-35)47-22(2)39)8-13-32(48-23(3)40)38(7,44)31-12-11-28-27-10-9-25-18-26(42)14-16-36(25,5)29(27)15-17-37(28,31)6/h18,21,27-35,43-44H,8-17,19-20H2,1-7H3/t21-,27-,28-,29-,30+,31-,32+,33-,34+,35+,36-,37-,38+/m0/s1	YBSOZBAOISFOEQ-SASLEBNYSA-N	C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)OC(=O)C)CO[C@H]1[C@H]([C@@H]([C@@H](CO1)OC(=O)C)OC(=O)C)O
NPC163048	LLYGNRFRSDDNEH-VMPREFPWSA-N	n.a.	n.a.	n.a.	490.36	-5.693	3.917	6.021	4.0	0.0	24.94	10.0	3.0	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3/t28-,29-/m0/s1	LLYGNRFRSDDNEH-VMPREFPWSA-N	CC(=C1[C@@H](C=C(C)C[C@H]1c1cc(ccc1OC)CCN(C)C)c1cc(ccc1OC)CCN(C)C)C
NPC163050	MPMGCDBPHYSKLY-UXJHBWSYSA-N	n.a.	n.a.	101405538	418.11	-1.595	-0.338	-0.205	12.0	7.0	195.6	6.0	3.0	InChI=1S/C17H22O12/c18-5-17(25)6-27-16(13(17)22)29-12-11(21)10(20)4-26-15(12)28-7-1-2-9(19)8(3-7)14(23)24/h1-3,10-13,15-16,18-22,25H,4-6H2,(H,23,24)/t10-,11+,12-,13+,15+,16+,17-/m1/s1	MPMGCDBPHYSKLY-UXJHBWSYSA-N	c1cc(c(cc1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)C(=O)O)O
NPC163062	LKZDFKLGDGSGEO-BCTBWPRYSA-N	n.a.	n.a.	n.a.	610.15	-2.803	-0.413	-0.44	16.0	10.0	269.43	7.0	5.0	InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15+,17-,18-,20-,21-,22-,25-,26-,27+/m1/s1	LKZDFKLGDGSGEO-BCTBWPRYSA-N	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC163063	XMFJYFXSIKDRHJ-OJGKPVIHSA-N	n.a.	n.a.	10929902	576.28	-2.086	0.04	-0.763	13.0	8.0	215.83	7.0	4.0	InChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-,24+,25+,27+/m1/s1	XMFJYFXSIKDRHJ-OJGKPVIHSA-N	CC1=C(C(=O)C[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC163065	RJROYLPVIJTJAA-RUDMXATFSA-N	n.a.	n.a.	10948598	368.13	-3.627	3.051	4.353	6.0	3.0	100.13	4.0	3.0	InChI=1S/C21H20O6/c1-11(2)4-9-14-18(24)17-16(10-15(23)21(26-3)19(17)25)27-20(14)12-5-7-13(22)8-6-12/h4-11,22-23,25H,1-3H3/b9-4+	RJROYLPVIJTJAA-RUDMXATFSA-N	CC(C)/C=C/c1c(=O)c2c(cc(c(c2O)OC)O)oc1c1ccc(cc1)O
NPC163076	Cyanide	formonitrile	CHEMBL183419	768	27.01	0.867	0.021	-0.334	1.0	0.0	23.79	0.0	0.0	InChI=1S/CHN/c1-2/h1H	LELOWRISYMNNSU-UHFFFAOYSA-N	C#N
NPC163083	1-(4-Hydroxy-3-Methoxyphenyl)Decane-3,5-Dione	1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione	CHEMBL2071439	162952	292.17	-2.723	2.466	2.739	4.0	1.0	63.6	10.0	1.0	InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3	KMNVXQHNIWUUSE-UHFFFAOYSA-N	CCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)O
NPC163087	PGZSQQPPVDUMHW-VCBFDHLISA-N	n.a.	CHEMBL454600	24898242	536.24	-4.635	3.411	4.736	8.0	1.0	108.36	9.0	5.0	InChI=1S/C31H36O8/c1-19(33)36-24-16-15-22(18-32)31-26(38-28(35)21-13-9-6-10-14-21)23(29(2,3)39-31)17-25(30(24,31)4)37-27(34)20-11-7-5-8-12-20/h5-14,22-26,32H,15-18H2,1-4H3/t22-,23+,24-,25-,26+,30-,31+/m0/s1	PGZSQQPPVDUMHW-VCBFDHLISA-N	CC(=O)O[C@H]1CC[C@@H](CO)[C@@]23[C@@H]([C@@H](C[C@@H]([C@]12C)OC(=O)c1ccccc1)C(C)(C)O3)OC(=O)c1ccccc1
NPC163088	SRTRBVLWPASQGV-RSVMVAKESA-N	n.a.	n.a.	101231621	494.16	-4.561	2.363	2.068	9.0	5.0	138.07	6.0	5.0	InChI=1S/C27H26O9/c28-9-1-2-15-3-7-20-22(10-15)33-25(14-30)27(35-20)17-5-8-21-23(12-17)34-24(13-29)26(36-21)16-4-6-18(31)19(32)11-16/h1-8,10-12,24-32H,9,13-14H2/b2-1+/t24?,25-,26?,27-/m0/s1	SRTRBVLWPASQGV-RSVMVAKESA-N	C(=C\c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc3c(c1)OC(CO)C(c1ccc(c(c1)O)O)O3)O2)/CO
NPC163090	AWDKYYYAAQQLEF-YPVNAXJNSA-N	n.a.	n.a.	15624182	448.23	-2.117	-0.955	0.22	10.0	6.0	158.3	10.0	2.0	InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1	AWDKYYYAAQQLEF-YPVNAXJNSA-N	CC(=CCC/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO)O2)O)O)O1)O)O)O)/C)C
NPC163091	VOANMQWFRWOKSM-VCSWCQBYSA-N	n.a.	n.a.	n.a.	906.27	-3.472	3.724	8.2	12.0	10.0	220.76	6.0	12.0	InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46+,49-,50-,53-,55-,56-/m1/s1	VOANMQWFRWOKSM-VCSWCQBYSA-N	c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc(c4[C@H](c5cc(cc6c5[C@H](c5cc(cc(c5)O)O)[C@@H](c5ccc(cc5)O)O6)O)[C@@H](c5ccc(cc5)O)[C@@H]1c34)O)O[C@@H]2c1ccc(cc1)O)O
NPC163093	Calamistrin A	(2S)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one	CHEMBL506094	9986162	608.5	-5.828	5.109	10.355	6.0	4.0	103.29	28.0	2.0	InChI=1S/C37H68O6/c1-3-4-5-6-7-8-13-16-19-22-25-33(39)35-26-27-36(43-35)34(40)29-32(38)24-21-18-15-12-10-9-11-14-17-20-23-31-28-30(2)42-37(31)41/h28,30,32-36,38-40H,3-27,29H2,1-2H3/t30-,32-,33-,34+,35+,36+/m0/s1	ADPAPZVYVYEBGS-WJTSKZNASA-N	CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O
NPC163098	DOQXTCHBKSIARN-HAZXEVORSA-N	n.a.	n.a.	n.a.	334.21	-4.12	2.27	2.498	4.0	2.0	66.76	1.0	3.0	InChI=1S/C20H30O4/c1-7-12(2)15-14(22)16-18(5,24-15)10-11-20(23)17(3,4)9-8-13(21)19(16,20)6/h7,14,16,22-23H,1,8-11H2,2-6H3/b15-12-/t14-,16+,18-,19-,20-/m1/s1	DOQXTCHBKSIARN-HAZXEVORSA-N	C=C/C(=C\1/[C@H]([C@H]2[C@@](C)(CC[C@]3(C(C)(C)CCC(=O)[C@]23C)O)O1)O)/C
NPC163099	Agmatine	2-(4-aminobutyl)guanidine	CHEMBL58343	199	130.12	-0.977	-1.843	-2.247	4.0	6.0	87.92	5.0	0.0	InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)	QYPPJABKJHAVHS-UHFFFAOYSA-N	NCCCCNC(=N)N
NPC163105	Thymine	5-methyl-1H-pyrimidine-2,4-dione	CHEMBL993	1135	126.04	-1.486	-0.05	-0.417	4.0	2.0	65.72	0.0	1.0	InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)	RWQNBRDOKXIBIV-UHFFFAOYSA-N	Oc1ncc(c(n1)O)C
NPC163109	QEHQBLYCUVJSGZ-QRCWDEGMSA-N	n.a.	n.a.	n.a.	928.36	-2.621	1.277	1.053	22.0	8.0	322.42	13.0	6.0	InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-14-24-18(4)27-8-21(24)17(3)13-58-39(55)26-16-60-41(20(7-2)23(26)10-31(47)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3/b19-6+,20-7+/t17-,18-,21+,22+,23+,24-,27+,28-,29-,32-,33-,34+,35+,36-,37-,40+,41+,42+,43+/m1/s1	QEHQBLYCUVJSGZ-QRCWDEGMSA-N	C/C=C/1\[C@H](CC(=O)OC[C@@H]2[C@@H](C)[C@@H]3C[C@H]2[C@H](C)COC(=O)C2=CO[C@H](/C(=C/C)/[C@@H]2CC(=O)O3)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC163111	AZAWFTRKWSQIJH-ODPFJXPXSA-N	n.a.	n.a.	n.a.	204.19	-5.805	4.433	5.388	0.0	0.0	0.0	0.0	3.0	InChI=1S/C35H44O13/c1-8-17(2)28(39)31(42)47-29-26(30(40)41)27(32(5)11-9-24(37)48-33(6)16-45-25(38)14-22(32)33)18(3)35(43)23(46-19(4)36)13-21(34(29,35)7)20-10-12-44-15-20/h9-12,15,17,21-23,26-29,39,43H,3,8,13-14,16H2,1-2,4-7H3,(H,40,41)/t17-,21-,22+,23+,26+,27+,28+,29-,32-,33+,34+,35+/m0/s1	AZAWFTRKWSQIJH-ODPFJXPXSA-N	CC[C@H](C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]2([C@@H](C[C@@H](c3ccoc3)[C@]12C)OC(=O)C)O)[C@@]1(C)C=CC(=O)O[C@]2(C)COC(=O)C[C@H]12)C(=O)O)O
NPC163115	ONQRKEUAIJMULO-UIJAFBIVSA-N	n.a.	n.a.	91746587	428.16	-3.739	1.267	1.821	7.0	4.0	116.45	6.0	3.0	InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25-,27?,28?,29?,30?/m0/s1	ONQRKEUAIJMULO-UIJAFBIVSA-N	CC(=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)[C@H](CCC54CC35CCC12C)O)C
NPC16312	YRUIPRJNLCHFCW-BZSZILPBSA-N	n.a.	n.a.	86290152	574.21	-3.364	1.469	1.103	12.0	5.0	165.76	7.0	6.0	InChI=1S/C29H34O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-27,29-34H,1,7,9-11H2,2-3H3/t17-,21-,22-,23+,24+,25-,26+,27-,29-/m1/s1	YRUIPRJNLCHFCW-BZSZILPBSA-N	C=C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1Cc2c(ccc3[C@@H]([C@H]4c5cc(c(cc5OC[C@H]4Oc23)OC)OC)O)O1
NPC163145	UQYHDSHIIDYSSP-OWCZDTJQSA-N	n.a.	n.a.	n.a.	752.34	-4.789	3.418	4.681	12.0	1.0	142.63	7.0	2.0	InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25+,26-,27-,28+,29-,30-/m0/s1	UQYHDSHIIDYSSP-OWCZDTJQSA-N	CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](C(C)C)C(=O)O[C@@H](CCCC#CBr)[C@H](C)C(=N1)O
NPC163149	VNEXXKFUERBRNG-DECPBOOQSA-N	n.a.	n.a.	n.a.	631.37	-3.786	4.469	4.325	10.0	2.0	120.41	12.0	5.0	InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/p+1/b20-18-/t23-,24+,28-,29+,30-,31-,32+/m0/s1	VNEXXKFUERBRNG-DECPBOOQSA-N	CC[C@H](C)[C@H]1C(=[NH+]/C=C\c2ccc(cc2)O[C@@H]2CCN([C@H]2C(=N1)O)C(=O)[C@H]([C@H](C)CC)N=C([C@H](Cc1ccccc1)N(C)C)O)O
NPC16315	CTIYRPUTFCMREZ-UHFFFAOYSA-N	n.a.	n.a.	586435	224.14	-3.2	2.667	2.608	3.0	0.0	35.53	2.0	3.0	InChI=1S/C13H20O3/c1-2-15-13-8-6-10-5-3-4-7-12(10,9-13)11(14)16-13/h10H,2-9H2,1H3	CTIYRPUTFCMREZ-UHFFFAOYSA-N	CCOC12CCC3CCCCC3(C1)C(=O)O2
NPC163155	HKNBJSRIYRDSLB-HTMUFORZSA-N	n.a.	n.a.	n.a.	756.21	-4.183	-0.28	-0.211	20.0	12.0	328.35	8.0	6.0	InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1	HKNBJSRIYRDSLB-HTMUFORZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC163175	MPUWFKYDUGBWJT-HFSMFUKASA-N	n.a.	n.a.	11972300	564.15	-3.787	-0.201	0.177	14.0	9.0	239.97	5.0	5.0	InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2/t14-,16-,19+,20-,21+,22-,24+,25-,26+/m1/s1	MPUWFKYDUGBWJT-HFSMFUKASA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
NPC163176	DVUWQGYGLZYWGL-HBWMQSGFSA-N	n.a.	n.a.	n.a.	227.03	-2.719	0.637	1.11	4.0	2.0	70.16	1.0	1.0	InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4-5,18-24,26H2,1-3H3,(H,49,62)(H,50,60)(H,51,59)(H,52,61)/t28-,32+,36+,37-,38+,39-,40-,41-/m0/s1	DVUWQGYGLZYWGL-HBWMQSGFSA-N	CC(C)[C@H]1C(=O)N2C[C@@H](C)C[C@H]2C(=N[C@H](Cc2ccc(cc2)O)C=N[C@@H](Cc2ccc(cc2)O)C(=N[C@H](Cc2ccc(cc2)O)C(=N[C@H](CCO)C(=O)N2CCC[C@H]2C(=N1)O)O)O)O
NPC163179	QCZGDAMTCLKWFO-BWDAQTEZSA-N	n.a.	n.a.	n.a.	528.27	-3.98	2.357	2.317	8.0	2.0	119.36	0.0	5.0	InChI=1S/C30H40O8/c1-15-5-7-22-19(13-20(31)26-17(3)28(34)36-23(26)11-15)9-10-30(38-22)14-21(32)27-18(4)29(35)37-24(27)12-16(2)6-8-25(30)33/h11-12,17-18,20-21,23-24,26-27,31-32H,5-10,13-14H2,1-4H3/b15-11+,16-12+/t17-,18-,20-,21-,23+,24+,26+,27+,30-/m0/s1	QCZGDAMTCLKWFO-BWDAQTEZSA-N	C/C/1=C\[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](CC2=C(CC1)O[C@@]1(CC2)C[C@@H]([C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)/CCC1=O)O)O
NPC163183	Perennisoside Ii	[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-9-(acetyloxymethyl)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL503955	24879273	1042.53	-3.558	1.573	2.798	21.0	10.0	327.35	14.0	8.0	InChI=1S/C52H82O21/c1-23-33(57)36(60)38(62)43(68-23)72-41-40(71-44-39(63)37(61)34(58)29(20-53)69-44)35(59)30(21-66-24(2)54)70-45(41)73-46(65)52-16-14-47(4,5)18-27(52)26-10-11-32-48(6)19-28(56)42(64)49(7,22-67-25(3)55)31(48)12-13-51(32,9)50(26,8)15-17-52/h10,23,27-45,53,56-64H,11-22H2,1-9H3/t23-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1	IXKGHYXQFAQYES-UAJXJGMFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](COC(=O)C)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@@](C)(COC(=O)C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC163191	BJAHHJOBSKZTFE-JUIPTLLLSA-N	n.a.	n.a.	14282775	466.11	-1.74	-0.537	-0.604	12.0	8.0	206.6	4.0	4.0	InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1	BJAHHJOBSKZTFE-JUIPTLLLSA-N	c1cc(c(cc1[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC163200	7-Methoxy-5-Prenyloxycoumarin	7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one	CHEMBL513279	15108314	260.1	-4.435	3.322	3.674	4.0	0.0	48.67	4.0	2.0	InChI=1S/C15H16O4/c1-10(2)6-7-18-13-8-11(17-3)9-14-12(13)4-5-15(16)19-14/h4-6,8-9H,7H2,1-3H3	HSJZJYCOXHKDBJ-UHFFFAOYSA-N	COc1cc(OCC=C(C)C)c2c(c1)oc(=O)cc2
NPC163202	FWBPZAVSTQBRKT-UHFFFAOYSA-N	n.a.	n.a.	5488808	272.07	-3.848	2.904	3.413	5.0	1.0	68.9	2.0	3.0	InChI=1S/C15H12O5/c1-18-8-3-4-12-10(5-8)15(17)14-11(16)6-9(19-2)7-13(14)20-12/h3-7,16H,1-2H3	FWBPZAVSTQBRKT-UHFFFAOYSA-N	COc1ccc2c(c1)c(=O)c1c(cc(cc1o2)OC)O
NPC163204	PQLXZSZTCRYPHH-OGJQONSISA-N	n.a.	n.a.	102508537	358.13	-1.161	-0.371	-0.069	9.0	5.0	145.91	4.0	3.0	InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5,7,9-13,15-20H,1-4H2,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1	PQLXZSZTCRYPHH-OGJQONSISA-N	C=C1CC[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O
NPC163209	DNTMNGQLERXHNH-FTFGAQLDSA-N	n.a.	n.a.	n.a.	1080.57	-3.356	2.135	0.798	23.0	13.0	355.29	15.0	9.0	InChI=1S/C52H88O23/c1-20(19-67-46-40(62)39(61)36(58)31(17-53)71-46)10-13-52(66-7)21(2)33-30(75-52)15-27-25-9-8-24-14-29(28(55)16-51(24,6)26(25)11-12-50(27,33)5)70-49-45(74-48-42(64)38(60)35(57)23(4)69-48)43(65)44(32(18-54)72-49)73-47-41(63)37(59)34(56)22(3)68-47/h20-49,53-65H,8-19H2,1-7H3/t20-,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50-,51-,52+/m0/s1	DNTMNGQLERXHNH-FTFGAQLDSA-N	C[C@@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@@H]([C@H](C[C@]5(C)[C@@H]4CC[C@]23C)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC163216	Quadrangularic Acid F	n.a.	CHEMBL462353	21635800	548.33	-3.954	2.15	1.626	8.0	4.0	133.52	8.0	5.0	InChI=1S/C31H48O8/c1-26(2,39-37)12-7-8-18(24(34)35)19-11-13-28(4)20-9-10-21-29(5,25(36)38-6)22(32)16-23(33)31(21)17-30(20,31)15-14-27(19,28)3/h7,12,18-23,32-33,37H,8-11,13-17H2,1-6H3,(H,34,35)/b12-7+/t18-,19-,20+,21+,22+,23+,27-,28+,29+,30+,31-/m1/s1	MDZACYBINFCJBT-OZURKETISA-N	CC(C)(/C=C/C[C@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)([C@H](C[C@@H]([C@]54C[C@@]35CC[C@]12C)O)O)C(=O)OC)C(=O)O)OO
NPC163228	4Alpha,10Alpha-Dihydroxy-3-Oxo-8Beta-Isobutyryloxyguaia-11(13)-En-12,6Alpha-Olide	[(3aR,4R,6R,6aR,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate	CHEMBL465306	44566961	366.17	-2.596	1.284	0.907	7.0	2.0	110.13	3.0	3.0	InChI=1S/C19H26O7/c1-8(2)16(21)25-11-7-18(4,23)10-6-12(20)19(5,24)14(10)15-13(11)9(3)17(22)26-15/h8,10-11,13-15,23-24H,3,6-7H2,1-2,4-5H3/t10-,11-,13-,14+,15+,18-,19-/m1/s1	DKHQGANNIBTMQA-XCVVTDSGSA-N	CC(C)C(=O)O[C@@H]1C[C@](C)([C@@H]2CC(=O)[C@](C)([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)O)O
NPC163236	Laxifolone A	(4aR,6aR,6aR,6bR,8aR,10S,12aS,14aS)-10-methoxy-2,2,4a,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,14,14a-dodecahydro-3H-picen-13-one	CHEMBL467199	21629610	454.38	-7.506	5.772	7.179	2.0	0.0	26.3	1.0	5.0	InChI=1S/C31H50O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(32)25-29(6)12-11-24(33-9)27(3,4)23(29)10-13-31(25,30)8/h19-20,23-25H,10-18H2,1-9H3/t20-,23+,24+,25-,28-,29+,30-,31-/m1/s1	SKDYQHGGKFXAGK-GSNHWIIESA-N	CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C
NPC163242	Kaempferol 3-Neohesperidoside	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL507493	44575467	594.16	-3.682	-0.005	-0.011	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,25-,26-,27+/m1/s1	OHOBPOYHROOXEI-JWEWDLEYSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O)O)O
NPC163248	10-(1,1-Dimethyl-Allyl)-5-(1,1-Dimethyl-Allyloxy)-8,8-Dimethyl-8H-Pyrano[3,2-G]Chromen-2-One	2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-5-(2-methylbut-3-en-2-yloxy)pyrano[3,2-g]chromen-8-one	CHEMBL154850	174673	380.2	-3.773	5.177	6.4	4.0	0.0	48.67	5.0	3.0	InChI=1S/C24H28O4/c1-9-22(3,4)18-20-15(11-12-17(25)26-20)19(27-23(5,6)10-2)16-13-14-24(7,8)28-21(16)18/h9-14H,1-2H2,3-8H3	JUUQZEDESBYHJJ-UHFFFAOYSA-N	C=CC(C)(C)c1c2c(ccc(=O)o2)c(c2C=CC(C)(C)Oc12)OC(C)(C)C=C
NPC163249	Maoecrystal P	n.a.	CHEMBL465683	20056132	342.15	-4.219	1.881	1.919	5.0	0.0	77.51	0.0	6.0	InChI=1S/C20H22O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13,22H,1,4-8H2,2-3H3/t10-,11-,13-,19+,20-/m1/s1	PTXBJCCXMBZGPW-ZUIFNPILSA-N	C=C1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)C(=C1C(C)(C)[C@H]2CC(=O)[C@@]31CO2)O
NPC163256	SQMGCPHFHQGPIF-UHFFFAOYSA-N	n.a.	n.a.	417761	499.28	-2.097	-0.068	-0.459	10.0	5.0	141.31	6.0	6.0	InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3	SQMGCPHFHQGPIF-UHFFFAOYSA-N	CCN1CC2(COC)C(CC(C34C5CC6(C(C5C(C(C(C23)OC)C14)(C(C6OC)O)O)O)O)OC)O
NPC163260	HKKOALUTOMGGMT-DZJZYXOHSA-N	n.a.	n.a.	102052685	434.12	-2.888	-0.06	0.334	10.0	9.0	191.3	3.0	4.0	InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13+,17-,19+,20-,21+/m1/s1	HKKOALUTOMGGMT-DZJZYXOHSA-N	c1cc(c(c2c1[C@@H](c1cc(cc(c1C2=O)O)CO)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC163263	LOSNTJHBTWBJCC-OOVOOHTRSA-N	n.a.	n.a.	171348	1078.56	-2.944	1.123	1.193	23.0	13.0	355.29	16.0	9.0	InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45?,46-,47+,48+,49-,50+,51+,52-/m1/s1	LOSNTJHBTWBJCC-OOVOOHTRSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2C([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC163264	PLQZZVHULIUSEV-GSNZMOTRSA-N	n.a.	n.a.	101604146	1352.66	-3.041	0.898	1.388	30.0	17.0	471.74	16.0	11.0	InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35?,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1	PLQZZVHULIUSEV-GSNZMOTRSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CCC([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)O
NPC163270	BKASXWPLSXFART-UHFFFAOYSA-N	n.a.	n.a.	529063	194.11	-1.049	-0.766	-0.173	4.0	0.0	40.62	0.0	3.0	InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2	BKASXWPLSXFART-UHFFFAOYSA-N	C1CC2C(=O)N3CCCC3C(=O)N2C1
NPC16328	OKBXKORUTBMESK-WVKQOWSQSA-N	n.a.	n.a.	n.a.	299.08	-4.034	2.077	2.389	6.0	1.0	69.92	1.0	4.0	InChI=1S/C28H41NO11/c1-13(2)5-7-15-9-17(26(29)36)10-16(8-6-14(3)4)24(15)39-28-25(22(34)21(33)19(11-30)38-28)40-27-23(35)20(32)18(31)12-37-27/h5-6,9-10,18-23,25,27-28,30-35H,7-8,11-12H2,1-4H3,(H2,29,36)/t18-,19+,20-,21+,22-,23+,25+,27+,28-/m0/s1	OKBXKORUTBMESK-WVKQOWSQSA-N	CC(=CCc1cc(cc(CC=C(C)C)c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C(=O)N)C
NPC163294	ZMFCIMWRPFSUCY-RQEYMAQWSA-N	n.a.	n.a.	n.a.	264.14	-3.087	2.169	2.043	4.0	1.0	59.06	0.0	3.0	InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12(16)11-9(2)14(17)18-10(11)7-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11+,12-,13+,15-/m0/s1	ZMFCIMWRPFSUCY-RQEYMAQWSA-N	C/C/1=C\CC[C@@]2(C)[C@@H]([C@H]([C@@H]3C(=C)C(=O)O[C@H]3C1)O)O2
NPC163296	Oxyphyllanene D	(1aS,4aS,7S,8aS)-7-hydroxy-1a,4a-dimethyl-7-prop-1-en-2-yl-4,5,6,8-tetrahydro-3H-naphtho[1,8a-b]oxiren-2-one	CHEMBL1949797	57396910	250.16	-3.884	1.899	2.015	3.0	1.0	49.83	1.0	3.0	InChI=1S/C15H22O3/c1-10(2)14(17)8-7-12(3)6-5-11(16)13(4)15(12,9-14)18-13/h17H,1,5-9H2,2-4H3/t12-,13-,14+,15+/m1/s1	DBHHTOBDSZOWSJ-KBXIAJHMSA-N	C=C(C)[C@@]1(CC[C@@]2(C)CCC(=O)[C@]3(C)[C@@]2(C1)O3)O
NPC163297	QRTVDKVXAFJVRU-YPKPFQOOSA-N	n.a.	n.a.	5362717	296.27	-4.326	4.519	6.656	2.0	0.0	26.3	16.0	0.0	InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-14H,3-12,15-18H2,1-2H3/b14-13-	QRTVDKVXAFJVRU-YPKPFQOOSA-N	CCCCCCCCCCC/C=C\CCCCC(=O)OC
NPC163306	AJPFVAMFLSGCAO-HUUCEWRRSA-N	n.a.	n.a.	15276377	230.13	-5.074	3.114	3.604	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H18O2/c1-10-5-6-12-11(9-10)14(2)7-4-8-15(14,3)13(16)17-12/h5-6,9H,4,7-8H2,1-3H3/t14-,15-/m1/s1	AJPFVAMFLSGCAO-HUUCEWRRSA-N	Cc1ccc2c(c1)[C@@]1(C)CCC[C@]1(C)C(=O)O2
NPC16331	BRKJGVUPNGKMRP-RHOXKHGNSA-N	n.a.	n.a.	n.a.	586.37	-4.327	5.991	8.742	5.0	1.0	88.51	11.0	3.0	InChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39,41H,11,16,19-21,23H2,1-9H3/t29-,36-,37-,38+/m0/s1	BRKJGVUPNGKMRP-RHOXKHGNSA-N	CC(=CCC[C@@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=C(C(=O)c3cccc(c3)O)C(=O)[C@]1(CC=C(C)C)C2=O)O)C
NPC163314	Muzanzagenin	n.a.	CHEMBL455616	10836928	442.27	-5.378	3.492	4.016	5.0	1.0	72.83	0.0	6.0	InChI=1S/C27H38O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h6,9,14-15,18-19,21-24,29-30H,5,7-8,10-13H2,1-4H3/t14-,15+,18+,19+,21+,22+,23+,24+,25+,26-,27-/m1/s1	QRAOBCVRMVGMTN-QWNORFRRSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4C5=CCC6=CC(=O)[C@H](C[C@]6(C)[C@H]5C[C@@H]([C@]34C)O)O)O2)OC1
NPC163321	GDQRIBRXZMXMRL-AUZPSNTRSA-N	n.a.	n.a.	25084009	222.16	-2.051	2.324	2.236	2.0	0.0	34.14	5.0	2.0	InChI=1S/C14H22O2/c1-8(2)10(5-4-9(3)15)13-11-6-7-12(16)14(11)13/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11-,13-,14+/m0/s1	GDQRIBRXZMXMRL-AUZPSNTRSA-N	CC(C)[C@H](CCC(=O)C)[C@H]1[C@@H]2CCC(=O)[C@H]12
NPC163326	QYCOHMYDSOZCQD-RKHRAIECSA-N	n.a.	n.a.	n.a.	334.21	-3.484	2.463	3.886	4.0	2.0	74.6	5.0	2.0	InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20+/m0/s1	QYCOHMYDSOZCQD-RKHRAIECSA-N	C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
NPC163332	(7R,8R)-Threo-4,7,9,3',9'-Pentahydroxy-3-Methoxy-8-O-4'-Neolignan	(1R,2R)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	CHEMBL2442724	11793120	364.15	-2.268	0.919	0.559	7.0	5.0	119.61	9.0	2.0	InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3/t18-,19-/m1/s1	KMYQEVOSRSCASE-RTBURBONSA-N	COc1cc(ccc1O)[C@H]([C@@H](CO)Oc1ccc(CCCO)cc1O)O
NPC163339	LGOPJRNHNGETGG-NXXWCDNWSA-N	n.a.	n.a.	n.a.	276.06	-3.469	1.528	1.684	6.0	2.0	96.97	1.0	3.0	InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39-,40+,41+,44-,45+,46-,47+,48+/m0/s1	LGOPJRNHNGETGG-NXXWCDNWSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@H](CO)O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)[C@]12CCC(C)(C)C[C@H]2C2=CC[C@H]3[C@@]4(C)C[C@H]([C@H]([C@](C)(CO)[C@H]4CC[C@@]3(C)[C@@]2(C)CC1)O)O)O)O)O)O)O)O
NPC163343	VGEGGEZJERYWIN-CYXIWGFUSA-N	n.a.	n.a.	11968640	712.2	-0.081	-1.93	-2.873	20.0	10.0	328.86	10.0	5.0	InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-7-14-11(6-16(17)35)5-15(28(45)46)32(14)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15+,18-,19-,20-,21-,22+,23+,24-,25-,29+,30-/m1/s1	VGEGGEZJERYWIN-CYXIWGFUSA-N	C(=C1C=C(C(=O)O)N[C@H](C1)C(=O)O)C=[N+]1c2cc(c(cc2C[C@H]1C(=O)O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC163345	[(Z)-Hex-3-Enyl] Hexanoate	[(Z)-hex-3-enyl] hexanoate	CHEMBL3187552	5352543	198.16	-3.767	3.568	3.406	2.0	0.0	26.3	9.0	0.0	InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-	RGACQXBDYBCJCY-ALCCZGGFSA-N	CCCCCC(=O)OCC/C=C\CC
NPC163362	[(2S,3S,4R,5R,6S)-4,5-Diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-Tetraenoxy]Oxan-3-Yl]Oxy-2-Methyloxan-3-Yl] Acetate	[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate	CHEMBL1775013	52951500	724.4	-4.389	3.664	4.2	13.0	3.0	176.51	21.0	2.0	InChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+/t26-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1	PGXNHZIZPQGRHQ-QPBQINIHSA-N	OC[C@H]1O[C@@H](OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
NPC163365	Uscharin	n.a.	CHEMBL500585	11261800	587.26	-4.356	3.487	3.925	9.0	3.0	130.95	2.0	8.0	InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1	DONIPVCAKBPJLH-IGACXKNBSA-N	C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]1C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](CC[C@]56O)C5=CC(=O)OC5)[C@]4(C[C@H]1O3)C=O)O)N=CCS2
NPC163398	6-Hydroxycoumarin	6-hydroxychromen-2-one	CHEMBL243263	99477	162.03	-2.206	1.248	1.236	3.0	1.0	50.44	0.0	2.0	InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H	CJIJXIFQYOPWTF-UHFFFAOYSA-N	Oc1ccc2c(c1)ccc(=O)o2
NPC163402	GRWHNBXHXKFRHQ-QAYXMUEYSA-N	n.a.	n.a.	n.a.	414.13	-3.712	3.118	3.165	8.0	3.0	122.52	11.0	2.0	InChI=1S/C22H22O8/c1-28-20-12-16(4-9-19(20)25)6-11-22(27)30-14-18(24)13-29-21(26)10-5-15-2-7-17(23)8-3-15/h2-12,18,23-25H,13-14H2,1H3/b10-5+,11-6+/t18-/m1/s1	GRWHNBXHXKFRHQ-QAYXMUEYSA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@@H](COC(=O)/C=C/c1ccc(cc1)O)O
NPC163406	GYFOTJOVWIHMEG-LOQQZBLISA-N	n.a.	n.a.	n.a.	360.16	-4.131	1.469	1.479	6.0	1.0	89.27	2.0	5.0	InChI=1S/C43H55NO15/c1-18(2)43(52)17-29(34-23(36(43)42(51)53-8)14-24-35(39(34)50)38(49)33-22(37(24)48)10-9-11-27(33)46)57-31-15-25(44(6)7)40(20(4)55-31)59-32-16-28(47)41(21(5)56-32)58-30-13-12-26(45)19(3)54-30/h9-11,14,18-21,25,28-32,36,40-41,46-47,50,52H,12-13,15-17H2,1-8H3/t19-,20+,21+,25-,28-,29+,30-,31+,32+,36+,40-,41-,43+/m1/s1	GYFOTJOVWIHMEG-LOQQZBLISA-N	CC(C)[C@]1(C[C@@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O[C@H]1C[C@H]([C@@H]([C@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@H](C)O1)O[C@@H]1CCC(=O)[C@@H](C)O1)O)N(C)C)O
NPC16341	HDCDXJNXZKWABL-QLOMAPNISA-N	n.a.	n.a.	101394763	520.16	-3.199	0.411	1.106	12.0	5.0	181.44	8.0	4.0	InChI=1S/C25H28O12/c1-2-15-23(34-12-16-22(31)33-10-9-25(15,16)32)37-24-20(30)19(29)21(17(11-26)35-24)36-18(28)8-5-13-3-6-14(27)7-4-13/h2-8,12,15,17,19-21,23-24,26-27,29-30,32H,1,9-11H2/b8-5-/t15-,17+,19+,20+,21+,23-,24-,25+/m0/s1	HDCDXJNXZKWABL-QLOMAPNISA-N	C=C[C@H]1[C@@H](OC=C2C(=O)OCC[C@@]12O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C=C\c1ccc(cc1)O)O)O
NPC163424	JOTSQVNPXHLILH-HRAJDOBDSA-N	n.a.	n.a.	102594798	276.25	-5.596	4.642	6.257	1.0	0.0	9.23	1.0	3.0	InChI=1S/C19H32O/c1-6-18(4)13-10-14-15(20-18)8-9-16-17(2,3)11-7-12-19(14,16)5/h6,14-16H,1,7-13H2,2-5H3/t14-,15+,16-,18+,19+/m0/s1	JOTSQVNPXHLILH-HRAJDOBDSA-N	C=C[C@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)O1
NPC163425	GBJKHDVRXAVITG-UHFFFAOYSA-N	n.a.	n.a.	15558617	472.36	-4.73	4.473	4.501	4.0	2.0	70.06	4.0	5.0	InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3	GBJKHDVRXAVITG-UHFFFAOYSA-N	CC(CC(C1C(C)(C)O1)O)C1=C2CC(C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1)O
NPC163429	NCDMPBAUNOMRCH-ZFESHMOZSA-N	n.a.	n.a.	n.a.	576.66	-8.75	7.118	17.693	0.0	0.0	0.0	36.0	0.0	InChI=1S/C41H84/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-37-41(4)39-35-38-40(3)36-33-31-29-27-16-14-12-10-8-6-2/h40-41H,5-39H2,1-4H3/t40-,41+/m1/s1	NCDMPBAUNOMRCH-ZFESHMOZSA-N	CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCCCCCC
NPC163430	DPQCZNIGGNJGTD-MVCBGFDASA-N	n.a.	n.a.	46173943	590.53	-4.038	6.09	11.739	4.0	0.0	52.6	33.0	0.0	InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1	DPQCZNIGGNJGTD-MVCBGFDASA-N	CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC/C=C\CCCCCC
NPC163436	OBVLTWCOTSTMNM-FKIZINRSSA-N	n.a.	n.a.	10316181	355.18	-2.31	3.233	3.273	5.0	1.0	51.16	3.0	4.0	InChI=1S/C21H25NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1	OBVLTWCOTSTMNM-FKIZINRSSA-N	C[C@H]1c2ccc(c(c2CN2CCc3cc(c(cc3[C@@H]12)OC)O)OC)OC
NPC163448	FCPONUSIIXWZOQ-PIKOESSRSA-N	n.a.	n.a.	102427310	350.21	-4.781	2.782	3.145	5.0	1.0	80.67	3.0	3.0	InChI=1S/C20H30O5/c1-12-13(6-9-20(24)10-14(21)25-11-20)19(4)8-5-7-18(2,3)17(19)16(23)15(12)22/h16-17,23-24H,5-11H2,1-4H3/t16-,17+,19-,20-/m1/s1	FCPONUSIIXWZOQ-PIKOESSRSA-N	CC1=C(CC[C@]2(CC(=O)OC2)O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](C1=O)O
NPC163459	DTVGLMFEPSBEIA-GSWRAVRCSA-N	n.a.	n.a.	16722130	618.27	-4.701	1.884	2.219	12.0	3.0	162.74	6.0	8.0	InChI=1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1	DTVGLMFEPSBEIA-GSWRAVRCSA-N	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]2(C)CO[C@@H]3[C@@H]2[C@@]21CO[C@@H]([C@H]2[C@@](C)([C@@H]3O)[C@@]12[C@@H]3C[C@H]([C@]1(C)O2)[C@]1(C=CO[C@H]1O3)O)O)OC(=O)C
NPC163466	HSWJBFKCVPRBJO-AJJMNOOBSA-N	n.a.	n.a.	102004773	314.12	-4.283	1.803	2.038	5.0	2.0	83.83	0.0	4.0	InChI=1S/C18H18O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,8,12,19,22H,4,6-7H2,1-2H3/t8?,12-,18+/m0/s1	HSWJBFKCVPRBJO-AJJMNOOBSA-N	CC1COC2=C1C(=O)C(=O)c1c3CC[C@@H]([C@@](C)(c3ccc21)O)O
NPC163486	ZDYQJRZAQZKQKM-OJAHFUOMSA-N	n.a.	n.a.	n.a.	302.22	-4.576	4.35	4.717	2.0	0.0	34.14	6.0	2.0	InChI=1S/C20H30O2/c1-15(2)7-5-8-16(3)18-10-12-19(4)11-6-9-17(13-21)20(18,19)14-22/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3/t16-,18+,19-,20+/m0/s1	ZDYQJRZAQZKQKM-OJAHFUOMSA-N	CC(=CCC[C@H](C)[C@H]1CC[C@]2(C)CCC=C(C=O)[C@]12C=O)C
NPC163497	LNRVTEQEGXVMEF-UHFFFAOYSA-N	n.a.	n.a.	136386	134.02	0.426	-0.887	-0.504	5.0	3.0	94.83	2.0	0.0	InChI=1S/C4H6O5/c1-4(9,2(5)6)3(7)8/h9H,1H3,(H,5,6)(H,7,8)/p-2	LNRVTEQEGXVMEF-UHFFFAOYSA-N	CC(C(=O)[O-])(C(=O)[O-])O
NPC163508	Scirpusin A	4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol	CHEMBL594088	21633203	470.14	-3.705	3.539	4.303	7.0	6.0	130.61	4.0	5.0	InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+/t27-,28+/m0/s1	VJVQHVVOEFJLIO-BQYFGGCBSA-N	Oc1cc(/C=C/c2ccc(cc2)O)c2c(c1)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O
NPC163520	FKUBIEWSGBVADJ-HAFRZABSSA-N	n.a.	n.a.	14191225	456.32	-4.044	3.484	3.894	4.0	3.0	77.76	2.0	5.0	InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m0/s1	FKUBIEWSGBVADJ-HAFRZABSSA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([C@](C)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O
NPC163524	Axillarin	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one	CHEMBL487810	5281603	346.07	-3.698	2.2	2.38	8.0	4.0	129.59	3.0	3.0	InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3	KIGVXRGRNLQNNI-UHFFFAOYSA-N	COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC
NPC163527	(5Ar,8Ar,9R)-4-Hydroxy-9-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One	(5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	CHEMBL95972	92129	400.12	-3.833	2.094	2.503	8.0	2.0	103.68	3.0	5.0	InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1	JGGWNGRBXJWAOC-HKJPBSJPSA-N	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O
NPC163529	BJQIUNYJNFYSNA-XUNUXSPPSA-N	n.a.	n.a.	101923513	932.46	-2.824	0.766	-0.049	20.0	12.0	324.44	13.0	8.0	InChI=1S/C45H72O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h19-28,30-42,46-48,50-58H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25-,26+,27+,28+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44+,45?/m0/s1	BJQIUNYJNFYSNA-XUNUXSPPSA-N	C=C(CCC1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC16353	Myricananin D	n.a.	CHEMBL490838	44579885	370.14	-4.084	2.346	2.945	6.0	3.0	96.22	2.0	3.0	InChI=1S/C21H22O6/c1-26-20-16-11-13(18(24)21(20)27-2)5-3-4-6-14(22)8-7-12-9-15(16)19(25)17(23)10-12/h7-11,23-25H,3-6H2,1-2H3/b8-7-	AGEZNBLESOIPIM-FPLPWBNLSA-N	COc1c2cc(c(c1OC)O)CCCCC(=O)/C=C\c1cc2c(O)c(c1)O
NPC163533	QWCNQXNAFCBLLV-KPJVXMDVSA-N	n.a.	n.a.	56935895	260.18	-4.748	3.841	4.194	2.0	2.0	40.46	8.0	0.0	InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+/t16-,17+/m1/s1	QWCNQXNAFCBLLV-KPJVXMDVSA-N	CCCCCCC/C=C/[C@@H](C#CC#C[C@@H](C=C)O)O
NPC163535	DBJBAGUZUMGDCA-GLGOKHISSA-N	n.a.	n.a.	10989972	292.11	-1.892	0.918	0.654	7.0	2.0	91.86	5.0	3.0	InChI=1S/C14H16N2O5/c17-11-3-4-12(18)16(11)13-9(5-7-20-13)8-21-14(19)10-2-1-6-15-10/h1-2,5-6,11,13,15,17H,3-4,7-8H2/t11?,13-/m1/s1	DBJBAGUZUMGDCA-GLGOKHISSA-N	c1cc(C(=O)OCC2=CCO[C@H]2N2C(CCC2=O)O)[nH]c1
NPC163538	Hyacinthacine C5	(1R,2R,3R,5S,6S,7S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol	CHEMBL227057	16737239	219.11	-0.082	-1.632	-1.611	6.0	5.0	104.39	1.0	2.0	InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+/m0/s1	TXKSAMJHOAHOGY-FDQLZJOISA-N	C[C@H]1[C@@H]([C@H]([C@@H]2[C@H]([C@@H]([C@@H](CO)N12)O)O)O)O
NPC163556	Octanol	octan-1-ol	CHEMBL26215	957	130.14	-2.309	2.43	2.967	1.0	1.0	20.23	6.0	0.0	InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3	KBPLFHHGFOOTCA-UHFFFAOYSA-N	CCCCCCCCO
NPC163557	(S)-5-Hydroxy-8-Isopropenyl-8,9-Dihydro-Furo[2,3-H]Chromen-2-One	(8S)-5-hydroxy-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one	CHEMBL305510	44310181	244.07	-3.09	2.524	2.431	4.0	1.0	59.67	1.0	3.0	InChI=1S/C14H12O4/c1-7(2)11-5-9-12(17-11)6-10(15)8-3-4-13(16)18-14(8)9/h3-4,6,11,15H,1,5H2,2H3/t11-/m0/s1	ZKVAWHGWTAJAEK-NSHDSACASA-N	CC(=C)[C@@H]1Cc2c(O1)cc(c1c2oc(=O)cc1)O
NPC163561	RZRBXGPSHVAUQO-UHFFFAOYSA-N	n.a.	n.a.	530403	170.13	-2.003	1.532	2.429	2.0	1.0	32.76	4.0	1.0	InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,9,11H,4,6-7H2,1-3H3	RZRBXGPSHVAUQO-UHFFFAOYSA-N	CC(=CCCC1(C)C(CO)O1)C
NPC163563	ZCJQJJWNFDNQGZ-YUELXQCFSA-N	n.a.	n.a.	n.a.	327.11	-3.237	2.066	2.115	6.0	2.0	96.19	7.0	2.0	InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14-,15+/m1/s1	ZCJQJJWNFDNQGZ-YUELXQCFSA-N	CC1=CCC[C@]2(C)[C@@H]3CC[C@]12CC3(C)C
NPC163567	MQOLOUZWNJHZLN-QVHKTLOISA-N	n.a.	n.a.	13969455	238.19	-2.58	3.005	2.746	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,15-/m1/s1	MQOLOUZWNJHZLN-QVHKTLOISA-N	C=C1CC[C@H]([C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O)O
NPC16357	Funiferine	n.a.	CHEMBL2063764	70692876	622.3	-5.333	4.042	6.21	8.0	1.0	72.86	4.0	7.0	InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-23-8-10-32(42-3)28(16-23)27-15-22(7-9-31(27)41)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1	ODCYIKWOTVSPKB-IHLOFXLRSA-N	CN1CCc2cc(c3cc2[C@H]1Cc1ccc(c(-c2cc(ccc2O)C[C@H]2c4c(CCN2C)cc(c(c4O3)OC)OC)c1)OC)OC
NPC163578	Aconitine	n.a.	CHEMBL2103747	70697623	645.31	-3.708	1.561	1.458	12.0	3.0	153.45	11.0	7.0	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1	XFSBVAOIAHNAPC-FKHWODAVSA-N	CCN1C[C@]2(COC)[C@@H](C[C@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)[C@H]14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)O
NPC163601	OROGSEYTTFOCAN-QDQNSEEQSA-N	n.a.	n.a.	5417143	299.15	-1.971	0.871	1.221	4.0	1.0	41.93	1.0	5.0	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13+,17+,18-/m0/s1	OROGSEYTTFOCAN-QDQNSEEQSA-N	CN1CC[C@]23[C@H]4C=C[C@H]([C@H]3Oc3c(ccc(C[C@@H]14)c23)OC)O
NPC163615	(+)-Miliusate	[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate	CHEMBL440759	44406792	346.18	-4.28	2.52	3.16	5.0	0.0	69.67	6.0	2.0	InChI=1S/C20H26O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h6,8-10,16,18H,5,7,11-12H2,1-4H3/b14-10+/t16-,18-,20+/m1/s1	PXCPYWFVMWHLIE-KXVBPSPBSA-N	CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H](C=CC2=O)OC(=O)C)CC(=O)O1)/C)C
NPC163623	JBDMZGKDLMGOFR-CXKYBQEYSA-N	n.a.	n.a.	71463728	410.16	-3.357	-0.468	0.091	9.0	4.0	150.59	0.0	5.0	InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12?,13+,14-,15-,17-,18+,19+,20+/m0/s1	JBDMZGKDLMGOFR-CXKYBQEYSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@](C)([C@H]([C@@H](C23)O)O)[C@@]4([C@H](C(=O)O1)O)O)O
NPC163624	WUMCGSKGGVLZRU-KBPBESRZSA-N	n.a.	n.a.	n.a.	236.14	-2.865	1.416	1.471	3.0	2.0	57.53	2.0	2.0	InChI=1S/C14H20O3/c1-13-5-3-10(14(2,17)9-15)7-11(13)8-12(16)4-6-13/h7-8,15,17H,3-6,9H2,1-2H3/t13-,14-/m0/s1	WUMCGSKGGVLZRU-KBPBESRZSA-N	C[C@]12CCC(=CC2=CC(=O)CC1)[C@](C)(CO)O
NPC163627	VKCGWMHGGUSMKL-DPFSWFAKSA-N	n.a.	n.a.	14777631	563.81	-5.404	3.232	4.099	3.0	1.0	38.69	4.0	2.0	InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1	VKCGWMHGGUSMKL-DPFSWFAKSA-N	C#C[C@H]([C@H]1C[C@H]([C@@H]([C@H]([C@H]2[C@@H](C[C@@H]([C@@H](CC)O2)Br)Br)Br)O1)O)Br
NPC163635	(-)-Nortracheloside	(3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one	CHEMBL574493	45482323	536.19	-2.855	0.458	0.65	12.0	6.0	184.6	9.0	4.0	InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1	VXYKGOAXVHSLDD-PTHUBMCESA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC163641	XQWFHGOIUZFQPJ-JDXDZIROSA-N	n.a.	n.a.	n.a.	418.13	-2.585	1.027	1.484	9.0	6.0	156.91	6.0	3.0	InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21+/m1/s1	XQWFHGOIUZFQPJ-JDXDZIROSA-N	c1cc(ccc1/C=C/C(=O)c1ccc(cc1O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC163645	AVELPKSDGFIWLJ-PXNSSMCTSA-N	n.a.	n.a.	101712250	298.19	-4.561	4.253	5.064	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H26O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-12,17H,6-7,9-10H2,1-4H3,(H,21,22)/t17-,20-/m0/s1	AVELPKSDGFIWLJ-PXNSSMCTSA-N	CC(C)c1ccc2c(CC[C@H]3C(=C(CC[C@]23C)C(=O)O)C)c1
NPC163649	IJSBKZLSTIFYIE-FPKDZHNTSA-N	n.a.	n.a.	25181389	298.16	-3.816	3.727	5.76	3.0	2.0	49.69	0.0	4.0	InChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3/t10-,14?,18?/m0/s1	IJSBKZLSTIFYIE-FPKDZHNTSA-N	C[C@H]1COC2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)C12
NPC163651	LVABKRFKENTQBT-VWNUJFTMSA-N	n.a.	n.a.	5318148	266.15	-2.869	0.811	0.837	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9?,10-,11?,12?,14+,15-/m1/s1	LVABKRFKENTQBT-VWNUJFTMSA-N	C=C1C2CC[C@@]3(C)[C@@H](CC[C@](C)(C3C2OC1=O)O)O
NPC163652	JAQZKPHHLRTVCY-ZHRKTGFNSA-N	n.a.	n.a.	46173903	472.39	-5.023	4.033	5.135	3.0	2.0	49.69	2.0	5.0	InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1	JAQZKPHHLRTVCY-ZHRKTGFNSA-N	CC1(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](C1)OC)O
NPC16366	BHXVNJJNKMZPQB-WFEMKCKUSA-N	n.a.	n.a.	n.a.	1064.54	-2.788	0.877	0.86	23.0	14.0	366.29	15.0	9.0	InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47-,48-,49+,50+,51+/m1/s1	BHXVNJJNKMZPQB-WFEMKCKUSA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC163665	HGFWSEPBYRBDOL-JVEAFJHYSA-N	n.a.	n.a.	101156886	426.19	-1.621	0.164	0.024	9.0	4.0	142.75	3.0	4.0	InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-10,12-19,21-22,24-26H,1,4-6H2,2-3H3/t8-,9+,10+,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1	HGFWSEPBYRBDOL-JVEAFJHYSA-N	C=C1C[C@@H]([C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC163666	GWCCKOPANXZXHK-GWMRQPHLSA-N	n.a.	n.a.	n.a.	336.12	-3.702	0.549	1.297	7.0	1.0	91.29	2.0	4.0	InChI=1S/C17H20O7/c1-8-10-7-11(19)16(4,22-9(2)18)17-6-5-15(3,23-24-17)13(17)12(10)21-14(8)20/h5-6,10-13,19H,1,7H2,2-4H3/t10-,11+,12-,13-,15+,16+,17-/m0/s1	GWCCKOPANXZXHK-GWMRQPHLSA-N	C=C1[C@@H]2C[C@H]([C@](C)([C@]34C=C[C@](C)([C@@H]3[C@H]2OC1=O)OO4)OC(=O)C)O
NPC163681	MSUUUZDNCJIIQO-XIHRYYFQSA-N	n.a.	n.a.	16655349	1134.55	-2.902	0.633	0.398	25.0	15.0	411.43	14.0	9.0	InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(69)42(77-44-39(67)36(64)32(60)25(19-56)74-44)34(62)27(76-46)21-72-43-38(66)35(63)31(59)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,29(50)9-12-52(28,51)5)47(70)78-45-40(68)37(65)33(61)26(20-57)75-45/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46-,50+,51+,52+,53-,54-/m0/s1	MSUUUZDNCJIIQO-XIHRYYFQSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)([C@@H]5CC[C@@]34C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC163685	BJHPXVYFOSPVSF-PQYJJHRASA-N	n.a.	CHEMBL501175	11591179	484.32	-5.605	4.017	4.769	5.0	1.0	76.13	0.0	7.0	InChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-17,19-22,31H,8-15H2,1-7H3/t16-,17-,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1	BJHPXVYFOSPVSF-PQYJJHRASA-N	CC1(C)CC[C@]23CC[C@@]4(C)[C@]5(C)C[C@H]([C@H]6C(C)(C)C(=O)CC[C@]6(C)[C@H]5[C@H]5[C@@H]([C@@]4([C@@H]2C1)OC3=O)O5)O
NPC163693	Rubriflorin C	n.a.	CHEMBL387967	16736658	568.23	-4.724	2.443	3.079	10.0	0.0	131.5	3.0	7.0	InChI=1S/C31H36O10/c1-7-37-19(33)11-18-15-12-30-9-8-29(6)24-20(13(2)25(29)34)23-22(14(3)27(36)38-23)40-31(24,41-30)26(35)16(30)10-17(32)21(15)28(4,5)39-18/h10,13-14,18,20,22-24H,7-9,11-12H2,1-6H3/t13-,14-,18+,20+,22+,23+,24-,29-,30-,31-/m0/s1	NGRMPILGZOCJFL-KWPZRPCSSA-N	CCOC(=O)C[C@@H]1C2=C(C(=O)C=C3C(=O)[C@@]45[C@H]6[C@H]([C@H](C)C(=O)[C@@]6(C)CC[C@@]3(C2)O5)[C@@H]2[C@@H]([C@H](C)C(=O)O2)O4)C(C)(C)O1
NPC163699	JUOHHHMQFLSSHX-SKLQCFIISA-N	n.a.	n.a.	101228589	528.24	-4.194	1.532	2.793	9.0	3.0	147.43	6.0	4.0	InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(32)29(21,36)25(27)35)26(3,4)22(33)20(37-15(2)30)23(28)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1	JUOHHHMQFLSSHX-SKLQCFIISA-N	C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)[C@@H](C[C@H]([C@]2(C1=O)O)O)C(C)(C)[C@@H]([C@@H]([C@@H]3OC(=O)c1ccccc1)OC(=O)C)O
NPC163700	FYOKMCCRNALUHS-YAPHLQNESA-N	n.a.	n.a.	10770830	680.22	-1.21	-1.657	-1.625	19.0	11.0	304.21	13.0	4.0	InChI=1S/C28H40O19/c1-41-13-6-11(2-4-12(13)33)3-5-17(34)44-25-19(36)15(8-30)46-28(25,10-32)47-27-23(40)21(38)24(16(9-31)43-27)45-26-22(39)20(37)18(35)14(7-29)42-26/h2-6,14-16,18-27,29-33,35-40H,7-10H2,1H3/b5-3+/t14-,15-,16-,18-,19-,20+,21-,22-,23-,24-,25+,26+,27-,28+/m1/s1	FYOKMCCRNALUHS-YAPHLQNESA-N	COc1cc(ccc1O)/C=C/C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@@]1(CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC163707	Isopropyl Alcohol	propan-2-ol	CHEMBL582	3776	60.06	0.989	-0.051	-0.031	1.0	1.0	20.23	0.0	0.0	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3	KFZMGEQAYNKOFK-UHFFFAOYSA-N	CC(C)O
NPC163715	IBSNNVHJJNLMJW-UUOPEYFDSA-N	n.a.	n.a.	10251759	424.23	-1.863	0.666	0.653	10.0	6.0	158.3	11.0	2.0	InChI=1S/C19H36O10/c1-2-3-4-5-6-7-8-26-19-17(25)15(23)14(22)12(29-19)10-28-18-16(24)13(21)11(20)9-27-18/h11-25H,2-10H2,1H3/t11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1	IBSNNVHJJNLMJW-UUOPEYFDSA-N	CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O
NPC163719	SHBOGBUJSDTFTG-CPJNMNHVSA-N	n.a.	CHEMBL1796137	44598211	594.25	-4.032	2.711	4.269	10.0	1.0	134.66	10.0	5.0	InChI=1S/C33H38O10/c1-19(34)39-23-17-18-31(5,38)33-26(41-28(36)21-13-9-7-10-14-21)24(30(3,4)43-33)25(40-20(2)35)27(32(23,33)6)42-29(37)22-15-11-8-12-16-22/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,31-,32-,33-/m0/s1	SHBOGBUJSDTFTG-CPJNMNHVSA-N	CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C
NPC163728	BMCQKSQFFMUVIP-GFBDTBAUSA-N	n.a.	n.a.	n.a.	812.65	-4.254	7.48	11.199	7.0	3.0	105.45	24.0	5.0	InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h14-15,25,35-37,39-44,46-49,53-55H,8-13,16-24,26-34H2,1-7H3/b15-14-/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1	BMCQKSQFFMUVIP-GFBDTBAUSA-N	CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@H]34)C2)O1)O)O)O
NPC163734	3-Hydroxybenzaldehyde	3-hydroxybenzaldehyde	CHEMBL243816	101	122.04	-1.082	1.013	1.153	2.0	1.0	37.3	1.0	1.0	InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H	IAVREABSGIHHMO-UHFFFAOYSA-N	O=Cc1cccc(c1)O
NPC163748	PTDBSDVVEJXDNB-UHFFFAOYSA-N	n.a.	n.a.	5321291	408.21	-4.098	0.782	1.549	7.0	2.0	110.13	2.0	4.0	InChI=1S/C22H32O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,17-19,24,26H,6-8H2,1-5H3	PTDBSDVVEJXDNB-UHFFFAOYSA-N	CC1CC(C(=O)C2(C)C1CC1C3(C)C(CC(=O)O1)C(C)C(C(C23)O)OC(=O)C)O
NPC163749	IFYMEZNJCAQUME-OMSIYMKDSA-N	n.a.	n.a.	5376325	584.42	-5.084	3.718	5.124	3.0	2.0	49.69	9.0	3.0	InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+	IFYMEZNJCAQUME-OMSIYMKDSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(C)(C)CC(CC2(C)O1)O)/C=C/C=C(\C)/C=C/C1=C(C)CC(CC1(C)C)O
NPC163751	(E)-Octadec-9-Enal	(E)-octadec-9-enal	CHEMBL190707	5283381	266.26	-5.306	4.471	6.665	1.0	0.0	17.07	15.0	0.0	InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+	ZENZJGDPWWLORF-MDZDMXLPSA-N	CCCCCCCC/C=C/CCCCCCCC=O
NPC163755	VHQQPFLOGSTQPC-UHFFFAOYSA-N	n.a.	n.a.	12413	492.56	-8.407	5.509	15.923	0.0	0.0	0.0	32.0	0.0	InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3	VHQQPFLOGSTQPC-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
NPC163757	WBNVGDWCHCTXMW-FUFSCUOVSA-N	n.a.	n.a.	n.a.	472.36	-6.95	4.683	8.214	4.0	1.0	63.6	18.0	2.0	InChI=1S/C30H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)34-20-19-25-22(2)21-26-28(23(25)3)30(33)24(4)29(26)32/h21,24,29,32H,5-20H2,1-4H3/t24-,29-/m1/s1	WBNVGDWCHCTXMW-FUFSCUOVSA-N	CCCCCCCCCCCCCCCC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@H](C)[C@H]2O
NPC163771	ITYAEKHTQKSNBZ-DCXWQUGYSA-N	n.a.	n.a.	51351559	738.38	-3.972	2.716	2.748	14.0	6.0	206.97	9.0	7.0	InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-,29+,30+,31-,32+,33-,34+,35+,36+,37-,38+/m1/s1	ITYAEKHTQKSNBZ-DCXWQUGYSA-N	C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](C[C@]32O)OC(=O)C)C1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC16378	JBDMZGKDLMGOFR-KQSRGDCESA-N	n.a.	n.a.	441788	410.16	-3.416	-0.425	0.189	9.0	4.0	150.59	0.0	5.0	InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13-,14-,15-,17-,18+,19+,20+/m0/s1	JBDMZGKDLMGOFR-KQSRGDCESA-N	CC1=CC(=O)[C@@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@](C)([C@H]([C@@H]([C@H]23)O)O)[C@@]4([C@H](C(=O)O1)O)O)O
NPC163780	5,8-Dihydroxy-3',4',6,7-Tetramethoxyflavone	2-(3,4-dimethoxyphenyl)-5,8-dihydroxy-6,7-dimethoxychromen-4-one	CHEMBL2409237	72714814	374.1	-4.204	2.476	3.06	8.0	2.0	107.59	5.0	3.0	InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)19(26-4)16(22)17(14)27-12/h5-8,21-22H,1-4H3	YMZYQFDBQUZFJS-UHFFFAOYSA-N	COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(O)c(c(c2O)OC)OC
NPC163783	Rehmaglutoside D	[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-(4-oxo-1H-pyridin-2-yl)propanoate	CHEMBL2177288	71457114	497.19	-1.645	-0.053	-1.091	12.0	6.0	188.0	8.0	4.0	InChI=1S/C23H31NO11/c1-23(31)9-14(33-16(27)3-2-11-8-12(26)4-6-24-11)13-5-7-32-21(17(13)23)35-22-20(30)19(29)18(28)15(10-25)34-22/h4-8,13-15,17-22,25,28-31H,2-3,9-10H2,1H3,(H,24,26)/t13-,14+,15+,17+,18+,19-,20+,21-,22-,23-/m0/s1	DYVSABWRGZOMIE-POLIEDMSSA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)CCc2[nH]ccc(=O)c2)[C@@H]([C@H]([C@@H]1O)O)O
NPC163788	DHSFJZHHJGPZGG-HCYJAHFRSA-N	n.a.	n.a.	11972360	688.27	-4.917	1.518	2.994	14.0	1.0	191.17	11.0	5.0	InChI=1S/C34H38O16/c1-14-9-20(48-34-30(45)28(43)26(41)22(13-36)49-34)25(31-24(14)19(39)11-18(46-31)10-15(2)37)32-33(29(44)27(42)21(12-35)47-32)50-23(40)8-5-16-3-6-17(38)7-4-16/h3-9,11,21-22,26-30,32-36,38,41-45H,10,12-13H2,1-2H3/b8-5+/t21-,22-,26-,27-,28+,29+,30-,32+,33-,34-/m1/s1	DHSFJZHHJGPZGG-HCYJAHFRSA-N	Cc1cc(c(c2c1c(=O)cc(CC(=O)C)o2)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)/C=C/c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC163792	WKZWTZTZWGWEGE-IVZWLZJFSA-N	n.a.	n.a.	11217495	170.13	-1.661	1.192	1.779	2.0	2.0	40.46	1.0	1.0	InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1	WKZWTZTZWGWEGE-IVZWLZJFSA-N	C=C(C)[C@H]1CC[C@](C)([C@@H](C1)O)O
NPC163795	NFDGWGXWJZESMB-QRTUWBSPSA-N	n.a.	n.a.	10706137	254.19	-3.665	1.822	1.804	3.0	3.0	60.69	1.0	2.0	InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1	NFDGWGXWJZESMB-QRTUWBSPSA-N	CC(C)[C@@H]1CC[C@@]2(C)[C@@H](CCC(=C)[C@@]2([C@@H]1O)O)O
NPC163798	WACRUQHXMQEKEV-XHSDSOJGSA-N	n.a.	n.a.	n.a.	271.12	-1.771	1.752	1.793	4.0	1.0	41.93	0.0	5.0	InChI=1S/C16H17NO3/c18-15-8-17-7-10-5-12-13(20-9-19-12)6-11(10)16(15)4-2-1-3-14(16)17/h2,4-6,14-15,18H,1,3,7-9H2/t14-,15+,16-/m0/s1	WACRUQHXMQEKEV-XHSDSOJGSA-N	C1C=C[C@]23c4cc5c(cc4CN(C[C@H]3O)[C@H]2C1)OCO5
NPC163812	2,6-Di-O-(Beta-D-Glucopyranosyl)-1-O-Octanoyl-Beta-D-Glucopyranose	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] octanoate	CHEMBL227404	44423073	630.27	-1.593	-1.077	-1.175	17.0	10.0	274.75	15.0	3.0	InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3/t11-,12-,13-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1	CTKLGODDPZHEHZ-BBENIMTISA-N	CCCCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
NPC163823	YLLQOTIGQVCOEH-LJAQVGFWSA-N	n.a.	n.a.	10983249	450.44	-7.716	4.777	12.102	2.0	0.0	26.3	25.0	1.0	InChI=1S/C30H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27-28-30(31)32-29/h29H,2-28H2,1H3/t29-/m0/s1	YLLQOTIGQVCOEH-LJAQVGFWSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
NPC163826	OJDSCNUKKOKOQJ-RKQHYHRCSA-N	n.a.	n.a.	10614148	300.12	-1.066	-0.622	-0.712	7.0	5.0	119.61	5.0	2.0	InChI=1S/C14H20O7/c15-6-5-8-1-3-9(4-2-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1	OJDSCNUKKOKOQJ-RKQHYHRCSA-N	c1cc(ccc1CCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC163828	BOSMSDXDJXIVAW-AGEWWBBFSA-N	n.a.	n.a.	n.a.	392.15	-2.836	0.72	1.037	8.0	2.0	119.36	3.0	3.0	InChI=1S/C20H24O8/c1-6-8(2)18(24)27-16-13-10(4)19(25)26-15(13)14(22)9(3)11-7-12(21)20(5,28-11)17(16)23/h6-7,9,13-17,22-23H,4H2,1-3,5H3/b8-6-/t9-,13-,14-,15+,16-,17+,20-/m0/s1	BOSMSDXDJXIVAW-AGEWWBBFSA-N	C/C=C(/C)\C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2[C@H]([C@@H](C)C2=CC(=O)[C@@](C)([C@@H]1O)O2)O
NPC163831	NRKPQDAKPVCBIF-FXBPSFAMSA-N	n.a.	n.a.	n.a.	328.24	-4.118	2.581	5.214	2.0	0.0	34.14	7.0	1.0	InChI=1S/C22H32O2/c1-13(2)16(7)20-10-18(9-19(12-20)14(3)4)11-21(23)17(8)22(24)15(5)6/h9-10,12,14-15,23H,11H2,1-8H3/b21-17-	NRKPQDAKPVCBIF-FXBPSFAMSA-N	CC(=C(C)c1cc(cc(c1)C(C)C)C/C(=C(\C)/C(=O)C(C)C)/O)C
NPC163832	LMILOBNADVQQTH-FSZRJVMESA-N	n.a.	n.a.	5317103	451.36	-2.06	3.868	4.667	4.0	1.0	45.23	5.0	5.0	InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19?,21?,22-,23?,24?,25?,26?,28-,29+/m0/s1	LMILOBNADVQQTH-FSZRJVMESA-N	CC(C1CCC2C3CCC4C[C@H](CC[C@]4(C)C3CC[C@]12C)N=C(c1cccnc1)O)N(C)C
NPC163835	UZTAUYULOKFHMC-UHFFFAOYSA-N	n.a.	n.a.	101245403	266.13	-5.151	4.006	4.791	2.0	0.0	18.46	1.0	4.0	InChI=1S/C18H18O2/c1-3-7-17-13(5-1)9-15(11-19-17)16-10-14-6-2-4-8-18(14)20-12-16/h1-8,15-16H,9-12H2	UZTAUYULOKFHMC-UHFFFAOYSA-N	c1ccc2c(c1)CC(CO2)C1Cc2ccccc2OC1
NPC163836	KRVQPLGJQFNMHY-SDQBBNPISA-N	n.a.	n.a.	n.a.	232.15	-4.553	4.404	4.118	2.0	0.0	26.3	4.0	1.0	InChI=1S/C15H20O2/c1-6-12(5)15(16)17-14-8-7-11(4)9-13(14)10(2)3/h6-10H,1-5H3/b12-6-	KRVQPLGJQFNMHY-SDQBBNPISA-N	C/C=C(/C)\C(=O)Oc1ccc(C)cc1C(C)C
NPC163846	Amorfrutin A	2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid	CHEMBL491820	17950432	340.17	-4.181	3.852	5.704	4.0	2.0	66.76	7.0	2.0	InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)	CTNFTPUIYFUXBE-UHFFFAOYSA-N	COc1cc(CCc2ccccc2)c(c(c1CC=C(C)C)O)C(=O)O
NPC163849	YCIDDPJVGRDZIM-ZPVFSDAZSA-N	n.a.	n.a.	11072574	712.27	-4.573	1.562	2.85	14.0	1.0	195.1	14.0	5.0	InChI=1S/C37H44O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,27+,28-,30+,32+,33+,35+,36+,37+/m0/s1	YCIDDPJVGRDZIM-ZPVFSDAZSA-N	C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)c1ccccc1)[C@H]([C@@]1(CC3=C(CC(C)(C)C3=O)[C@](C)([C@H]2OC(=O)C)[C@H]1OC(=O)C)OC(=O)C)OC(=O)COC(=O)C)O
NPC163851	HKGRHUQPBWLCLA-KHPPLWFESA-N	n.a.	n.a.	5367414	150.14	-4.839	3.951	4.684	0.0	0.0	0.0	4.0	0.0	InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h10-11H,3-5,7,9H2,1-2H3/b11-10-	HKGRHUQPBWLCLA-KHPPLWFESA-N	CCCCC/C=C\C#CCC
NPC16388	DBUHUWAIMGXDHQ-BHZIWHCISA-N	n.a.	n.a.	53486337	482.18	-2.737	0.867	0.524	11.0	5.0	164.37	7.0	5.0	InChI=1S/C23H30O11/c1-21-8-7-14-22(20(33-21)34-23(14,29)10-21,11-30-18(28)12-5-3-2-4-6-12)32-19-17(27)16(26)15(25)13(9-24)31-19/h2-6,13-17,19-20,24-27,29H,7-11H2,1H3/t13?,14?,15?,16?,17?,19?,20-,21+,22-,23+/m0/s1	DBUHUWAIMGXDHQ-BHZIWHCISA-N	C[C@@]12CCC3[C@@](COC(=O)c4ccccc4)([C@@H](O2)O[C@@]3(C1)O)OC1C(C(C(C(CO)O1)O)O)O
NPC163883	Methyl 5-O-Caffeoyl-4-O-Sinapoylquinate	methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate	CHEMBL475065	11671431	574.17	-3.42	1.143	2.459	13.0	5.0	198.51	12.0	3.0	InChI=1S/C28H30O13/c1-37-19-11-16(12-20(38-2)25(19)33)6-9-24(32)41-22-14-28(36,27(35)39-3)13-21(26(22)34)40-23(31)8-5-15-4-7-17(29)18(30)10-15/h4-12,21-22,26,29-30,33-34,36H,13-14H2,1-3H3/b8-5+,9-6+/t21-,22-,26+,28-/m1/s1	QXOKQINPRTYYQK-PIHNLQSFSA-N	COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C[C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)O)O)C(=O)OC)cc(c1O)OC
NPC163893	QPDDEXZSEOGWAG-AXSWPVCSSA-N	n.a.	n.a.	6325755	450.33	-4.065	3.787	3.613	5.0	4.0	97.99	5.0	4.0	InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(33(55)31(53)25(20-50)62-41)66-40-36(58)34(56)37(26(21-51)63-40)65-39-35(57)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1	QPDDEXZSEOGWAG-AXSWPVCSSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)[C@@H]2C1)C(=O)O
NPC163895	VQRPFWMTIIMDKU-KFRXIPAMSA-N	n.a.	n.a.	10476563	408.19	-6.687	4.368	5.416	5.0	0.0	61.81	6.0	4.0	InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)29-23-20-9-8-18(27-5)13-21(20)30-24(26)22(23)25/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25-/m0/s1	VQRPFWMTIIMDKU-KFRXIPAMSA-N	C/C(=C\CC[C@@]1(C)[C@H](C)Oc2c3ccc(cc3oc(=O)c12)OC)/Cc1cc(C)co1
NPC163896	JAWMXSKLDOVARM-WBDGJRKNSA-N	n.a.	n.a.	n.a.	346.08	-3.991	2.638	2.929	4.0	1.0	47.92	0.0	4.0	InChI=1S/C15H23BrO4/c1-12(2)10(16)7-15-14(4,19-12)8-5-11(18-15)13(3,20-15)6-9(8)17/h8-11,17H,5-7H2,1-4H3/t8-,9-,10+,11+,13-,14+,15+/m0/s1	JAWMXSKLDOVARM-WBDGJRKNSA-N	CC1(C)[C@@H](C[C@@]23[C@@](C)([C@H]4C[C@H]([C@](C)(C[C@@H]4O)O3)O2)O1)Br
NPC163898	Glycosmisic Acid	(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid	CHEMBL2346742	38356809	372.12	-4.166	1.693	2.044	7.0	3.0	105.45	6.0	3.0	InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1	FHYQIQMSODIFCP-ZMOFONSMSA-N	OC[C@@H]1[C@H](Oc2c1cc(/C=C/C(=O)O)cc2OC)c1ccc(c(c1)OC)O
NPC163908	CETPXHIOCLMKFO-BPIPPOPGSA-N	n.a.	n.a.	11411443	704.23	-3.179	-0.197	0.664	16.0	6.0	245.04	8.0	7.0	InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)48-18)49-28(42)14-7-5-4-6-8-14)27(41)22(40)25(33)32(15,2)10-16(36)23(13)50-30-21(39)20(38)19(37)17(11-35)47-30/h4-8,15,17-22,24-27,30,35,37-41H,9-12H2,1-3H3/t15-,17+,18+,19+,20-,21+,22+,24+,25+,26+,27-,30-,32-,33+,34-/m0/s1	CETPXHIOCLMKFO-BPIPPOPGSA-N	CC1=C(C(=O)C[C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]4[C@H](C(=O)O1)OC(=O)c1ccccc1)([C@H]([C@@H]([C@H]23)O)O)C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC163912	Dodeca-2E,4Z,10Z-Trien-8-Ynoic Acid Isobutylamide	(2E,4Z,10Z)-N-(2-methylpropyl)dodeca-2,4,10-trien-8-ynamide	CHEMBL509124	15609888	245.18	-2.799	3.142	3.109	2.0	1.0	29.1	7.0	0.0	InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-5,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4-,11-10-,13-12+	NFFPFDVUIWBNTI-JTERUZMQSA-N	C/C=C\C#CCC/C=C\C=C\C(=NCC(C)C)O
NPC163918	LHIPFIWSRZRQBF-DHRNAMOVSA-N	n.a.	n.a.	n.a.	350.21	-2.666	0.617	0.326	5.0	4.0	97.99	1.0	4.0	InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,18?,19+,20-/m0/s1	LHIPFIWSRZRQBF-DHRNAMOVSA-N	C=C1[C@@H]2[C@H](C[C@H]3[C@]4(C)CCCC(C)(CO)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O)O
NPC163933	OJPOYDBSPUFWBS-LUQGGENOSA-N	n.a.	n.a.	14777633	483.89	-5.52	3.681	4.278	3.0	0.0	27.69	3.0	3.0	InChI=1S/C15H19Br3O3/c1-3-9-7(16)5-8(17)14(20-9)13(18)15-12-6-11(21-15)10(4-2)19-12/h2,7-15H,3,5-6H2,1H3/t7-,8+,9+,10-,11+,12+,13-,14+,15-/m0/s1	OJPOYDBSPUFWBS-LUQGGENOSA-N	CC[C@@H]1[C@H](C[C@H]([C@H]([C@@H]([C@@H]2[C@H]3C[C@H]([C@H](C#C)O3)O2)Br)O1)Br)Br
NPC163940	PHWISBHSBNDZDX-GJZGRUSLSA-N	n.a.	n.a.	12315493	204.19	-5.244	4.66	5.706	0.0	0.0	0.0	4.0	1.0	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15-/m0/s1	PHWISBHSBNDZDX-GJZGRUSLSA-N	CC(=CCC[C@H](C)[C@H]1C=CC(=C)CC1)C
NPC163945	CLNMSZZSRDHOTQ-AFKXQLKVSA-N	n.a.	n.a.	n.a.	1076.54	-2.986	-0.186	0.616	23.0	13.0	363.13	14.0	9.0	InChI=1S/C52H84O23/c1-7-26(56)28-16-22(2)52(75-28)15-14-49(5)25-8-9-31-48(4,24(25)10-13-50(49,52)6)12-11-32(51(31,20-54)21-55)72-45-41(66)38(63)36(61)30(71-45)19-68-46-42(34(59)27(57)18-67-46)74-47-43(39(64)35(60)29(17-53)70-47)73-44-40(65)37(62)33(58)23(3)69-44/h22-23,27-47,53-55,57-66H,7-21H2,1-6H3/t22-,23+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44+,45+,46-,47+,48-,49+,50+,52+/m1/s1	CLNMSZZSRDHOTQ-AFKXQLKVSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H](C(CO)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1
NPC163950	QTNGLMWAVBOBLJ-MEUHZDAESA-N	n.a.	n.a.	5321818	363.31	-4.123	4.09	3.848	3.0	2.0	43.7	2.0	4.0	InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14?,15?,16?,17?,18?,19?,20-,21?,22?,23?/m0/s1	QTNGLMWAVBOBLJ-MEUHZDAESA-N	CC(C1CCC2C3CCC4C([C@H](CCC4(C)C3CCC12C)O)O)N(C)C
NPC163957	KDXWQLULAFZDOP-RWCUPJAESA-N	n.a.	n.a.	101562401	362.25	-3.779	3.697	4.529	4.0	1.0	63.6	4.0	4.0	InChI=1S/C28H34O10/c1-12(29)38-19-9-18(32)28-11-37-24(35)26(19,3)16(28)8-17(31)27(4)21-15(30)7-14(13-5-6-36-10-13)25(21,2)23(34)20(33)22(27)28/h5-6,10,14,16-19,21,24,31-33,35H,7-9,11H2,1-4H3/t14-,16-,17+,18-,19+,21+,24+,25-,26-,27-,28-/m0/s1	KDXWQLULAFZDOP-RWCUPJAESA-N	CC(=O)O[C@@H]1C[C@@H]([C@]23CO[C@H]([C@@]1(C)[C@@H]2C[C@H]([C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)C(=O)C(=C31)O)O)O)O
NPC163963	SOISFJAFHWJMRU-AWQMTSQZSA-N	n.a.	CHEMBL472435	44575548	392.22	-3.711	0.855	0.943	6.0	3.0	104.06	3.0	4.0	InChI=1S/C22H32O6/c1-11-13-5-6-14-21(4)15(9-17(25)22(14,18(11)26)19(13)27)20(3,8-7-16(21)24)10-28-12(2)23/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,20+,21-,22-/m0/s1	SOISFJAFHWJMRU-AWQMTSQZSA-N	C=C1[C@@H]2CC[C@H]3[C@@]4(C)[C@H](C[C@H]([C@@]3(C1=O)[C@@H]2O)O)[C@](C)(CC[C@@H]4O)COC(=O)C
NPC163969	WDFRNBJHDMUMBL-FUXQPCDDSA-N	n.a.	n.a.	54612577	392.29	-4.02	4.314	4.26	4.0	3.0	77.76	4.0	4.0	InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1	WDFRNBJHDMUMBL-FUXQPCDDSA-N	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@@H]3O)O.[Na+]
NPC163970	QCSSPUSNCHKEOS-UHFFFAOYSA-N	n.a.	n.a.	n.a.	316.22	-7.424	5.126	8.162	0.0	0.0	0.0	9.0	3.0	InChI=1S/C24H28/c1-2-3-4-5-6-7-8-9-12-20-15-18-24-22(19-20)17-16-21-13-10-11-14-23(21)24/h2,10-11,13-19H,1,3-9,12H2	QCSSPUSNCHKEOS-UHFFFAOYSA-N	C=CCCCCCCCCc1ccc2c(ccc3ccccc23)c1
NPC163982	ROKXRURUBUVHBD-MRHBHJSNSA-N	n.a.	n.a.	122365792	534.32	-4.394	3.557	3.71	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)26(17-11-24(32)36-15-17)22(31)14-30(21,29)34/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23+,25+,26+,27+,28+,29-,30+/m1/s1	ROKXRURUBUVHBD-MRHBHJSNSA-N	C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@H](C[C@]32O)O)C1)OC)O
NPC163984	(S)(+)Carvone	(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one	CHEMBL501949	16724	150.1	-1.594	1.18	2.23	1.0	0.0	17.07	1.0	1.0	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1	ULDHMXUKGWMISQ-VIFPVBQESA-N	C=C(C)[C@H]1CC=C(C)C(=O)C1
NPC163990	NLGNIMSESLPIFG-WWCJAEHSSA-N	n.a.	n.a.	n.a.	516.18	-1.971	0.071	-0.205	13.0	6.0	201.67	13.0	2.0	InChI=1S/C23H32O13/c1-23(31,9-16(26)33-3)10-17(27)34-6-4-5-12-7-13(25)21(14(8-12)32-2)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24-25,28-31H,6,9-11H2,1-3H3/b5-4+/t15-,18-,19+,20-,22+,23-/m1/s1	NLGNIMSESLPIFG-WWCJAEHSSA-N	C[C@@](CC(=O)OC)(CC(=O)OC/C=C/c1cc(c(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC163991	LYIWLJIKHQNNCM-FRFSUOBISA-N	n.a.	n.a.	n.a.	252.17	-3.844	2.114	2.286	3.0	1.0	49.83	2.0	3.0	InChI=1S/C15H24O3/c1-8(2)12(17)15-6-5-9(3)10(15)7-11(16)14(4)13(15)18-14/h8-11,13,16H,5-7H2,1-4H3/t9-,10+,11-,13-,14-,15+/m1/s1	LYIWLJIKHQNNCM-FRFSUOBISA-N	CC(C)C(=O)[C@]12CC[C@@H](C)[C@@H]1C[C@H]([C@]1(C)[C@H]2O1)O
NPC164008	DZIJJEZRPMYRRP-KUGNBTMFSA-N	n.a.	n.a.	n.a.	432.2	-5.531	4.959	5.033	5.0	0.0	65.74	7.0	3.0	InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10-,14-7-/t16-,17+,18+,22+,24+/m0/s1	DZIJJEZRPMYRRP-KUGNBTMFSA-N	C/C=C(/C)\C(=O)O[C@@H]1c2c(C)coc2C[C@H]2CC[C@H]([C@H](C)[C@@]12C)OC(=O)/C=C\SC
NPC164012	HNXKNLMGZYVBLU-IADQORIBSA-N	n.a.	n.a.	n.a.	390.17	-3.649	2.95	3.413	7.0	1.0	98.5	6.0	3.0	InChI=1S/C21H26O7/c1-11(2)19(23)26-15-9-12(3)7-6-8-21(5)18(28-21)17-16(15)14(20(24)27-17)10-25-13(4)22/h7,15,17-18H,1,6,8-10H2,2-5H3/b12-7+/t15-,17-,18-,21+/m1/s1	HNXKNLMGZYVBLU-IADQORIBSA-N	C=C(C)C(=O)O[C@@H]1C/C(=C/CC[C@@]2(C)[C@@H]([C@H]3C1=C(COC(=O)C)C(=O)O3)O2)/C
NPC164014	2-Hydroxy-9-(4-Hydroxyphenyl)Phenalen-1-One	2-hydroxy-9-(4-hydroxyphenyl)phenalen-1-one	CHEMBL1165215	11471752	288.08	-5.532	3.122	3.663	3.0	1.0	54.37	1.0	4.0	InChI=1S/C19H12O3/c20-14-7-4-11(5-8-14)15-9-6-12-2-1-3-13-10-16(21)19(22)18(15)17(12)13/h1-10,20-21H	HTELDEYOMOTOBI-UHFFFAOYSA-N	Oc1ccc(cc1)c1ccc2c3c1C(=O)C(=Cc3ccc2)O
NPC16402	CBULCCZPHJKXAA-UHFFFAOYSA-N	n.a.	n.a.	52937893	293.11	-5.471	3.04	3.919	4.0	1.0	49.77	2.0	4.0	InChI=1S/C18H15NO3/c1-22-15-9-12-6-7-19(10-20)14-8-11-4-2-3-5-13(11)17(16(12)14)18(15)21/h2-5,8-10,21H,6-7H2,1H3	CBULCCZPHJKXAA-UHFFFAOYSA-N	COc1cc2CCN(C=O)c3cc4ccccc4c(c23)c1O
NPC164022	Oplodiol	(1R,4S,4aR,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene-1,4-diol	CHEMBL465432	12313756	238.19	-3.328	2.581	2.938	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1	SOZSXJHFVBBAOY-TUVASFSCSA-N	CC(C1=CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C)C
NPC164031	DUJOSWHWGIHTCJ-NVIBDPSKSA-N	n.a.	n.a.	101506965	500.3	-3.354	2.398	2.077	9.0	5.0	138.07	3.0	5.0	InChI=1S/C26H44O9/c1-23(2)15-6-10-26-13-32-12-17(28)25(4,35-26)9-5-16(26)24(15,3)8-7-18(23)34-22-21(31)20(30)19(29)14(11-27)33-22/h14-22,27-31H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25-,26-/m1/s1	DUJOSWHWGIHTCJ-NVIBDPSKSA-N	CC1(C)[C@H]2CC[C@@]34COC[C@@H]([C@@](C)(CC[C@H]3[C@]2(C)CC[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O4)O
NPC164044	PNJUPRNTSWJWAX-CYBMUJFWSA-N	n.a.	n.a.	442245	297.14	-1.421	1.181	1.327	4.0	1.0	49.77	1.0	4.0	InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m1/s1	PNJUPRNTSWJWAX-CYBMUJFWSA-N	CN1CCc2cc(c(c3c2[C@H]1CC13C=CC(=O)C=C1)O)OC
NPC164045	TTZNRSPWNBMTAF-WGEZERDCSA-N	n.a.	CHEMBL3426524	n.a.	288.25	-4.938	4.452	4.595	1.0	1.0	20.23	0.0	4.0	InChI=1S/C20H32O/c1-13-14-6-7-16-19(4)10-5-9-18(2,3)15(19)8-11-20(16,12-14)17(13)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15-,16+,17-,19-,20-/m1/s1	TTZNRSPWNBMTAF-WGEZERDCSA-N	C=C1[C@@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O
NPC164047	Paepalantine-9-O-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside	10-hydroxy-5,7-dimethoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one	CHEMBL506317	10438952	626.18	-2.849	-0.319	-0.048	16.0	8.0	247.43	8.0	5.0	InChI=1S/C28H34O16/c1-9-4-11-17(26(37)41-9)20(32)16-12(25(11)39-3)5-10(38-2)6-13(16)42-28-24(36)22(34)19(31)15(44-28)8-40-27-23(35)21(33)18(30)14(7-29)43-27/h4-6,14-15,18-19,21-24,27-36H,7-8H2,1-3H3/t14-,15-,18-,19-,21+,22+,23-,24-,27-,28-/m1/s1	KYVFVYNZFJMBPD-XIPPICEBSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(O)c3c(c4OC)cc(oc3=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC164066	BWDZHNODMVBAFZ-AYXSYUOHSA-N	n.a.	n.a.	11968412	502.15	-4.086	0.84	1.521	11.0	4.0	169.05	7.0	4.0	InChI=1S/C25H26O11/c1-11(26)33-10-19-21(30)22(31)23(32)25(36-19)20-16(28)8-7-15-17(29)9-18(35-24(15)20)13-3-5-14(6-4-13)34-12(2)27/h3-8,18-19,21-23,25,28,30-32H,9-10H2,1-2H3/t18?,19-,21-,22+,23-,25-/m1/s1	BWDZHNODMVBAFZ-AYXSYUOHSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](c2c(ccc3C(=O)CC(c4ccc(cc4)OC(=O)C)Oc23)O)O1)O)O)O
NPC164067	AALLCALQGXXWNA-ZYSRHJTKSA-N	n.a.	n.a.	10406089	358.14	-4.191	1.975	2.476	6.0	1.0	85.97	1.0	6.0	InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13?,14-,15?,18+,19+,20-/m1/s1	AALLCALQGXXWNA-ZYSRHJTKSA-N	C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]1(C)C2C2C=C[C@]1(C(=O)O2)O
NPC164069	UARVBDPGNUHYQT-YFHOEESVSA-N	n.a.	n.a.	5315914	238.1	-4.406	3.975	3.936	2.0	0.0	26.3	5.0	2.0	InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7-	UARVBDPGNUHYQT-YFHOEESVSA-N	c1ccc(cc1)/C=C\COC(=O)c1ccccc1
NPC164082	(3S,4S)-4-[Bis(7-Methoxy-1,3-Benzodioxol-5-Yl)Methyl]-3-(Hydroxymethyl)Oxolan-2-One	(3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one	CHEMBL525378	11711662	430.13	-4.332	2.799	2.335	9.0	1.0	101.91	6.0	5.0	InChI=1S/C22H22O9/c1-25-15-3-11(5-17-20(15)30-9-28-17)19(14-8-27-22(24)13(14)7-23)12-4-16(26-2)21-18(6-12)29-10-31-21/h3-6,13-14,19,23H,7-10H2,1-2H3/t13-,14-/m1/s1	IOLQZNZXIUEYRV-ZIAGYGMSSA-N	COc1cc(cc2c1OCO2)C(c1cc(c2c(c1)OCO2)OC)[C@@H]1COC(=O)[C@@H]1CO
NPC164083	XTWJOBRXLIVHOM-ZCBYAYAKSA-N	n.a.	n.a.	n.a.	418.2	-3.652	2.449	2.985	7.0	2.0	106.2	4.0	4.0	InChI=1S/C23H30O7/c1-11-14-7-9-28-17(14)10-15-18(11)20(30-13(3)25)21(26)23(27)19(15)16(29-12(2)24)6-8-22(23,4)5/h7,9,15-16,18-21,26-27H,1,6,8,10H2,2-5H3/t15-,16+,18+,19+,20-,21+,23-/m1/s1	XTWJOBRXLIVHOM-ZCBYAYAKSA-N	C=C1c2ccoc2C[C@@H]2[C@H]1[C@H]([C@@H]([C@@]1([C@@H]2[C@H](CCC1(C)C)OC(=O)C)O)O)OC(=O)C
NPC164086	1-Phenylbutane-1,3-Dione	1-phenylbutane-1,3-dione	CHEMBL3186793	7166	162.07	-2.162	1.041	1.155	2.0	0.0	34.14	3.0	1.0	InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3	CVBUKMMMRLOKQR-UHFFFAOYSA-N	O=C(c1ccccc1)CC(=O)C
NPC1641	JVRODEZXLVIABI-YJDPMJFSSA-N	n.a.	n.a.	n.a.	487.22	-4.676	3.423	4.202	9.0	0.0	92.76	8.0	5.0	InChI=1S/C47H80O18/c1-21(2)10-9-14-46(7,65-42-38(59)34(55)32(53)26(18-48)62-42)29-13-15-45(6)22-11-12-28-43(3,4)39(24(49)17-44(28,5)23(22)16-30(51)47(29,45)8)64-41-37(58)35(56)33(54)27(63-41)20-61-40-36(57)31(52)25(50)19-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,44-,45+,46+,47+/m1/s1	JVRODEZXLVIABI-YJDPMJFSSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H]([C@@H](C[C@]4(C)[C@H]3C[C@H]([C@]12C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC164105	PNXZEOYIDGRIFH-SIOUIYHCSA-N	n.a.	n.a.	189600	248.1	-3.656	2.389	2.692	4.0	1.0	71.44	7.0	1.0	InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15?,17-,18-,19+,20+/m1/s1	PNXZEOYIDGRIFH-SIOUIYHCSA-N	CC1(C)[C@H](C[C@H]2[C@@](C)([C@@H]3CC[C@@H]4C3[C@](C[C@H]([C@]12O)O)(C[C@@]4(C)O)O)O)O
NPC164110	Stemofuran G	2-(3-hydroxy-5-methoxy-2,4-dimethylphenyl)-5-methyl-1-benzofuran-4-ol	CHEMBL513458	11748527	298.12	-4.661	3.069	4.636	4.0	2.0	62.83	2.0	3.0	InChI=1S/C18H18O4/c1-9-5-6-14-13(17(9)19)8-16(22-14)12-7-15(21-4)11(3)18(20)10(12)2/h5-8,19-20H,1-4H3	RWBWMAOKPGSLMN-UHFFFAOYSA-N	COc1cc(c2oc3c(c2)c(O)c(cc3)C)c(c(c1C)O)C
NPC164127	OVFZHMPISOASDF-KAWLIXCBSA-N	n.a.	n.a.	n.a.	712.25	-3.705	4.164	5.984	12.0	3.0	159.44	17.0	5.0	InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m0/s1	OVFZHMPISOASDF-KAWLIXCBSA-N	COc1cc(ccc1O)/C=C/C(=O)OCCCc1cc2[C@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)[C@@H](c3ccc(c(c3)OC)O)Oc2c(c1)OC
NPC164135	DODCYMXUZOEOQF-HWKANZROSA-N	n.a.	n.a.	5366235	114.1	-1.319	1.54	1.666	1.0	1.0	20.23	3.0	0.0	InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+	DODCYMXUZOEOQF-HWKANZROSA-N	C/C=C/C(CCC)O
NPC164147	YKIDGUZXBGGNBZ-WUPAGFOASA-N	n.a.	n.a.	n.a.	406.16	-3.148	2.369	2.701	8.0	2.0	115.43	6.0	3.0	InChI=1S/C21H26O8/c1-11(2)18(23)27-15-8-12(3)21(25)7-6-20(5,29-21)9-16-17(15)14(19(24)28-16)10-26-13(4)22/h9,12,15,25H,1,6-8,10H2,2-5H3/b16-9+/t12-,15+,20+,21-/m1/s1	YKIDGUZXBGGNBZ-WUPAGFOASA-N	C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(CC[C@@](C)(/C=C/3\C1=C(COC(=O)C)C(=O)O3)O2)O
NPC164150	SOUIDWZGKWVPTO-WEMWELLCSA-N	n.a.	n.a.	n.a.	646.28	-3.486	2.809	4.017	10.0	3.0	144.28	10.0	7.0	InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h8-19,23,25-26,28-30,32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1	SOUIDWZGKWVPTO-WEMWELLCSA-N	CCC/C=C/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)[C@H]([C@]3(C(=C)C)O1)OC(=O)c1ccccc1)O2)O)O)O5
NPC164152	8Beta-O-Methyl-4'-Demethoxy-3',4'-Methylenedioxyrocaglaol	(1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-ol	CHEMBL2332221	71658107	462.17	-5.543	3.676	4.092	7.0	1.0	75.61	5.0	6.0	InChI=1S/C27H26O7/c1-29-18-12-22(30-2)25-23(13-18)34-26(17-9-10-20-21(11-17)33-15-32-20)19(16-7-5-4-6-8-16)14-24(28)27(25,26)31-3/h4-13,19,24,28H,14-15H2,1-3H3/t19-,24+,26-,27+/m0/s1	SKVASQVJEVFEOC-KTWRFPGGSA-N	COc1cc(c2c(c1)O[C@@]1(c3ccc4c(c3)OCO4)[C@@H](C[C@H]([C@@]21OC)O)c1ccccc1)OC
NPC164155	INQCOEAMYYNELI-WJQLCHQESA-N	n.a.	n.a.	n.a.	400.25	-2.841	2.429	1.882	7.0	5.0	119.61	4.0	3.0	InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(6-5-11(3)15(21)16(12)23)28-20-19(26)18(25)17(24)13(9-22)27-20/h10,12-20,22-26H,3,5-9H2,1-2,4H3/t12-,13+,14+,15+,16-,17+,18-,19+,20-,21-/m0/s1	INQCOEAMYYNELI-WJQLCHQESA-N	CC(C)[C@@H]1CC[C@@]2(C)[C@@H](CCC(=C)[C@@H]2[C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC164158	KYPSMUUXSFJTAR-WKFRPZGISA-N	n.a.	n.a.	10841474	614.32	-3.895	4.517	8.064	7.0	2.0	110.13	10.0	6.0	InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16-/t25-,29+,37+,38-/m1/s1	KYPSMUUXSFJTAR-WKFRPZGISA-N	CC(=CCC/C(=C/Cc1c(c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)\C=O)(C3=O)[C@@]14O2)O)/C)C
NPC164172	(5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxymethyl]-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,7-Bis(4-Hydroxyphenyl)Heptan-3-One	(5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one	CHEMBL1774771	54582487	608.25	-2.681	-0.212	0.157	13.0	8.0	215.83	14.0	4.0	InChI=1S/C30H40O13/c31-15-30(39)16-41-29(27(30)38)40-14-23-24(35)25(36)26(37)28(43-23)42-22(12-6-18-3-9-20(33)10-4-18)13-21(34)11-5-17-1-7-19(32)8-2-17/h1-4,7-10,22-29,31-33,35-39H,5-6,11-16H2/t22-,23+,24+,25-,26+,27-,28+,29+,30+/m0/s1	FBJBPTHRQGMFOK-ZRAWXLKHSA-N	c1cc(ccc1CCC(=O)C[C@H](CCc1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O)O
NPC164177	AHIXHBMUHIBLGS-ODUQWYRWSA-N	n.a.	n.a.	5318837	964.32	-4.585	1.216	2.063	23.0	8.0	335.56	18.0	6.0	InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-31,33-37,41-46,50-52,54-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,31+,33-,34-,35+,36+,37-,41-,42+,43+,44-,45-/m0/s1	AHIXHBMUHIBLGS-ODUQWYRWSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)OC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC164190	FGNQJOICDXUFFV-WTUFBBEJSA-N	n.a.	n.a.	n.a.	572.37	-5.463	4.415	5.383	7.0	2.0	106.2	8.0	5.0	InChI=1S/C34H52O7/c1-9-27(36)40-21(4)31(5)14-10-15-32(6)23(31)13-16-33(7)24-12-11-22-20(3)39-30(38)29(22)34(24,8)26(18-25(32)33)41-28(37)17-19(2)35/h19-21,23-26,35H,9-18H2,1-8H3/t19-,20-,21+,23-,24-,25+,26-,31+,32-,33-,34+/m0/s1	FGNQJOICDXUFFV-WTUFBBEJSA-N	CCC(=O)O[C@H](C)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)O[C@H]4C)[C@@]3(C)[C@H](C[C@H]21)OC(=O)C[C@H](C)O
NPC164194	Acutoside A	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL504527	21606142	780.47	-3.477	3.663	3.695	13.0	8.0	215.83	7.0	7.0	InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42-/m0/s1	LEQCLUFJRGKLOA-WLMDKFIXSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O
NPC164201	RLGHFVLWYYVMQZ-ZWLSGLHFSA-N	n.a.	n.a.	10867340	200.08	-3.055	2.014	2.88	2.0	0.0	26.3	2.0	2.0	InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9-/t12-/m1/s1	RLGHFVLWYYVMQZ-ZWLSGLHFSA-N	c1ccc(cc1)/C=C\[C@H]1CC=CC(=O)O1
NPC164203	FQXRAAFEBRSBND-UHFFFAOYSA-M	n.a.	n.a.	200119	330.07	-3.209	1.656	1.939	7.0	1.0	103.04	6.0	2.0	InChI=1S/C21H22NO4.H2O/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H2/q+1;/p-1	FQXRAAFEBRSBND-UHFFFAOYSA-M	COc1ccc2cc3-c4cc(c(cc4CC[n+]3cc2c1OC)OC)OC.[OH-]
NPC164204	IMNFDUFMRHMDMM-NEBSKJCTSA-N	n.a.	n.a.	524600	116.23	-5.628	1.86	3.408	0.0	0.0	0.0	6.0	0.0	InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2	IMNFDUFMRHMDMM-NEBSKJCTSA-N	C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])([2H])[2H]
NPC164205	3-(5-Hydroxy-2,3,8,8-Tetramethyl-4-Oxo-3,4-Dihydro-2H,8H-Pyrano[2,3-F]Chromen-6-Yl)-3-Phenyl-Acrylic Acid	(Z)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid	CHEMBL134236	6473848	420.16	-3.589	3.272	5.373	6.0	2.0	93.06	3.0	4.0	InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14+/m0/s1	SSJOJPHKKKSPGS-ALRNZDJHSA-N	C[C@H]1[C@@H](C)Oc2c3C=CC(C)(C)Oc3c(/C(=C\C(=O)O)/c3ccccc3)c(c2C1=O)O
NPC164210	FCBPGJGLXFXABE-UPQMVPBKSA-N	n.a.	CHEMBL517756	44584327	302.22	-4.442	3.05	2.737	2.0	1.0	37.3	1.0	4.0	InChI=1S/C20H30O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h13,15-16,22H,1,4-12H2,2-3H3/t15-,16+,17+,18-,19+,20-/m1/s1	FCBPGJGLXFXABE-UPQMVPBKSA-N	C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@@H]3CC[C@]1(C2)O)C=O
NPC164212	ISWVUAFNLCDOAE-WEQTXTTLSA-N	n.a.	n.a.	6325950	958.51	-3.196	0.264	0.443	19.0	13.0	318.37	11.0	8.0	InChI=1S/C48H78O19/c1-43(2)13-14-48(21-52)23(15-43)22-7-8-28-44(3)11-10-30(45(4,20-51)27(44)9-12-46(28,5)47(22,6)16-29(48)53)66-42-39(67-41-38(61)35(58)32(55)25(18-50)64-41)36(59)33(56)26(65-42)19-62-40-37(60)34(57)31(54)24(17-49)63-40/h7-8,24-42,49-61H,9-21H2,1-6H3/t24-,25-,26-,27?,28?,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,44+,45+,46-,47-,48?/m1/s1	ISWVUAFNLCDOAE-WEQTXTTLSA-N	CC1(C)CCC2(CO)C(=C3C=CC4[C@@]5(C)CC[C@@H]([C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@@H]2O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C1
NPC164213	PZHIBMUJQYBPPA-BTYIYWSLSA-N	n.a.	n.a.	n.a.	372.16	-4.003	2.924	2.49	6.0	0.0	63.22	7.0	3.0	InChI=1S/C21H24O6/c1-6-7-21(26-5)12-14-10-15(27-16(14)11-19(21)22)13-8-17(23-2)20(25-4)18(9-13)24-3/h6,8-9,11-12,15H,1,7,10H2,2-5H3/t15-,21-/m0/s1	PZHIBMUJQYBPPA-BTYIYWSLSA-N	C=CC[C@@]1(C=C2C[C@@H](c3cc(c(c(c3)OC)OC)OC)OC2=CC1=O)OC
NPC164217	XFLRIYOCHOPGEQ-PAYSZPGLSA-N	n.a.	n.a.	n.a.	580.18	-2.524	-0.05	0.836	14.0	10.0	239.22	6.0	5.0	InChI=1S/C27H32O14/c1-9-5-11-16(12(30)6-9)20(33)17-10(25(11)41-27-24(37)22(35)19(32)15(8-29)40-27)3-2-4-13(17)38-26-23(36)21(34)18(31)14(7-28)39-26/h2-6,14-15,18-19,21-32,34-37H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25+,26-,27+/m0/s1	XFLRIYOCHOPGEQ-PAYSZPGLSA-N	Cc1cc2c(c(c1)O)C(=O)c1c(cccc1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)[C@H]2O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC164224	UTHZUMRADCNWMU-GDKUYRGMSA-N	n.a.	n.a.	11968544	754.49	-4.37	3.703	3.912	12.0	8.0	198.76	9.0	6.0	InChI=1S/C41H70O12/c1-20(2)10-9-15-41(8,53-37-35(49)33(47)31(45)27(52-37)19-50-36-34(48)32(46)30(44)21(3)51-36)24-14-17-40(7)29(24)26(42)18-25-22-11-12-28(43)38(4,5)23(22)13-16-39(25,40)6/h10,21-37,42-49H,9,11-19H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,28?,29?,30-,31+,32+,33-,34+,35+,36+,37-,39?,40+,41-/m0/s1	UTHZUMRADCNWMU-GDKUYRGMSA-N	CC(=CCC[C@@](C)(C1CC[C@]2(C)C1C(CC1C3CCC(C(C)(C)C3CCC21C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC164230	DVLGEHCERRWDIX-UHFFFAOYSA-N	n.a.	n.a.	579338	418.14	-2.384	3.854	6.412	6.0	2.0	93.04	2.0	5.0	InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3	DVLGEHCERRWDIX-UHFFFAOYSA-N	CCn1cccc1C=O
NPC164236	4-Hydroxy-2,6,4'-Trimethoxydihydrochalcone	3-(4-hydroxy-2,6-dimethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one	CHEMBL1078029	46883374	316.13	-4.196	3.26	3.003	5.0	1.0	64.99	7.0	2.0	InChI=1S/C18H20O5/c1-21-14-6-4-12(5-7-14)16(20)9-8-15-17(22-2)10-13(19)11-18(15)23-3/h4-7,10-11,19H,8-9H2,1-3H3	SQOAYFPNWVZJQO-UHFFFAOYSA-N	COc1cc(O)cc(c1CCC(=O)c1ccc(cc1)OC)OC
NPC16424	NFOAFYKBBWUZEI-GQVLLDMMSA-N	n.a.	n.a.	5318925	258.07	-2.055	-0.353	-0.18	7.0	3.0	108.75	2.0	3.0	InChI=1S/C11H14O7/c1-10-5-9(14)17-3-4(8(13)16-2)11(5,15)6(12)7(10)18-10/h3,5-7,9,12,14-15H,1-2H3/t5-,6-,7+,9?,10-,11+/m1/s1	NFOAFYKBBWUZEI-GQVLLDMMSA-N	C[C@@]12[C@H]3C(O)OC=C(C(=O)OC)[C@]3([C@@H]([C@@H]1O2)O)O
NPC164241	BZYXGNOWZQQMDJ-JGJIUCFZSA-N	n.a.	n.a.	53359228	624.21	-2.315	-0.089	0.643	15.0	9.0	245.29	11.0	4.0	InChI=1S/C41H48O14/c1-17(14-42)9-30(45)54-16-40(50)25-12-24(25)38(3)26(40)13-23-21(15-53-29(44)8-7-28(43)51-5)37(49)55-41(23)27(38)11-20-19-10-22(19)39(4)32(20)33(41)31(34(46)35(39)47)18(2)36(48)52-6/h9,19,22,24-27,33,35,42,47,50H,7-8,10-16H2,1-6H3/b17-9+,31-18-/t19-,22-,24-,25+,26-,27+,33+,35+,38+,39+,40+,41+/m1/s1	BZYXGNOWZQQMDJ-JGJIUCFZSA-N	C/C(=C\C(=O)OC[C@@]1([C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(COC(=O)CCC(=O)OC)C(=O)O[C@@]31[C@H]2CC1=C2[C@@H]3/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@@]2(C)[C@@H]2C[C@H]12)O)O)/CO
NPC164253	UJPPXNXOEVDSRW-UHFFFAOYSA-N	n.a.	n.a.	25068	242.22	-5.881	4.533	5.783	2.0	0.0	26.3	12.0	0.0	InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3	UJPPXNXOEVDSRW-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)OC(C)C
NPC164268	IINBTRZAAVTTRD-KHPPLWFESA-N	n.a.	n.a.	67937868	219.1	-5.272	4.058	4.578	1.0	1.0	15.79	2.0	3.0	InChI=1S/C16H13N/c1-2-6-13(7-3-1)10-11-15-12-14-8-4-5-9-16(14)17-15/h1-12,17H/b11-10-	IINBTRZAAVTTRD-KHPPLWFESA-N	c1ccc(cc1)/C=C\c1cc2ccccc2[nH]1
NPC164269	Praeruptorin B	[8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate	CHEMBL3596578	5319259	426.17	-3.651	3.389	3.701	7.0	0.0	92.04	6.0	3.0	InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+	PNTWXEIQXBRCPS-FNCQTZNRSA-N	C/C=C(/C(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1OC(=O)/C(=C/C)/C)(C)C)\C
NPC16427	JRDGQZXXQOUUCJ-HPKSFGIKSA-N	n.a.	n.a.	n.a.	484.19	-1.783	-0.517	0.736	11.0	7.0	178.53	5.0	4.0	InChI=1S/C23H32O11/c1-9-3-4-11-12(5-9)16(25)10(2)6-14(11)33-23-21(30)19(28)18(27)15(34-23)8-32-22-20(29)17(26)13(24)7-31-22/h3,6,13,15,17-30H,4-5,7-8H2,1-2H3/t13-,15+,17+,18-,19+,20+,21+,22+,23-/m0/s1	JRDGQZXXQOUUCJ-HPKSFGIKSA-N	CC1=CCc2c(C1)c(c(C)cc2O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](CO[C@@H]2[C@@H]([C@@H]([C@H](CO2)O)O)O)O1)O)O)O)O
NPC164272	GMGRYHOHJJROMP-BODNZJIQSA-N	n.a.	n.a.	n.a.	454.2	-3.142	3.666	5.486	7.0	4.0	116.45	7.0	3.0	InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-9-17-18(27)12-23-24(25(17)31)19(28)13-22(33-23)16-10-20(29)26(32-4)21(30)11-16/h6,8,10-12,22,27,29-31H,5,7,9,13H2,1-4H3/b15-8+/t22-/m0/s1	GMGRYHOHJJROMP-BODNZJIQSA-N	CC(=CCC/C(=C/Cc1c(cc2c(C(=O)C[C@@H](c3cc(c(c(c3)O)OC)O)O2)c1O)O)/C)C
NPC164279	LTSWUFKUZPPYEG-UHFFFAOYSA-N	n.a.	n.a.	17152	298.32	-7.057	4.665	8.787	1.0	0.0	9.23	18.0	0.0	InChI=1S/C20H42O/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3	LTSWUFKUZPPYEG-UHFFFAOYSA-N	CCCCCCCCCCOCCCCCCCCCC
NPC164295	O-Methyl Sugiyl Ether	(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one	CHEMBL376833	11186112	314.22	-6.62	4.68	5.976	2.0	0.0	26.3	2.0	3.0	InChI=1S/C21H30O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-11,13,19H,7-9,12H2,1-6H3/t19-,21+/m0/s1	DMYISGJMGRTXJW-PZJWPPBQSA-N	CC(C)c1cc2c(cc1OC)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
NPC164296	FRQOREGPSMRWBY-GNKKDNLLSA-N	n.a.	n.a.	n.a.	294.18	-3.789	3.19	4.07	4.0	0.0	52.6	9.0	1.0	InChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3/b9-5+/t13-,14+,15+/m1/s1	FRQOREGPSMRWBY-GNKKDNLLSA-N	CCCCCC[C@@H](C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C
NPC164299	5-Methoxy-(3'',4''-Dihydro-3'',4''-Diacetoxy)-2'',2''-Dimethylpyrano-(7,8:5'',6'')-Flavone	[(9R,10S)-9-acetyloxy-5-methoxy-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl] acetate	CHEMBL453813	11080904	452.15	-4.105	2.935	4.502	8.0	0.0	101.27	6.0	4.0	InChI=1S/C25H24O8/c1-13(26)30-23-21-19(33-25(3,4)24(23)31-14(2)27)12-18(29-5)20-16(28)11-17(32-22(20)21)15-9-7-6-8-10-15/h6-12,23-24H,1-5H3/t23-,24+/m0/s1	WFAOFDKMYNXISN-BJKOFHAPSA-N	CC(=O)O[C@H]1c2c(cc(c3c(=O)cc(c4ccccc4)oc23)OC)OC(C)(C)[C@@H]1OC(=O)C
NPC16430	MRGDJPFVNJZZIO-JKFKMHIGSA-N	n.a.	n.a.	n.a.	386.25	-6.33	4.122	5.748	4.0	0.0	52.6	5.0	3.0	InChI=1S/C24H34O4/c1-14(2)19-10-17-8-9-22-23(5,6)12-18(27-15(3)25)13-24(22,7)20(17)11-21(19)28-16(4)26/h10-11,14,18,22H,8-9,12-13H2,1-7H3/t18-,22-,24+/m0/s1	MRGDJPFVNJZZIO-JKFKMHIGSA-N	CC(C)c1cc2CC[C@H]3C(C)(C)C[C@@H](C[C@]3(C)c2cc1OC(=O)C)OC(=O)C
NPC164311	NIDHFQDUBOVBKZ-NSCUHMNNSA-N	n.a.	n.a.	638127	114.07	-0.606	0.854	0.961	2.0	1.0	37.3	3.0	0.0	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+	NIDHFQDUBOVBKZ-NSCUHMNNSA-N	C/C=C/CCC(=O)O
NPC164323	WHEDIELHNDPRJQ-YNNMUSAASA-N	n.a.	n.a.	5317236	364.18	-4.1	2.403	2.06	5.0	0.0	42.01	2.0	7.0	InChI=1S/C22H24N2O3/c1-2-27-22-12-13-15-7-10-26-17-11-18(25)24-16-6-4-3-5-14(16)21(22,8-9-23(15)22)20(24)19(13)17/h3-7,13,17,19-20H,2,8-12H2,1H3/t13?,17?,19?,20-,21-,22?/m0/s1	WHEDIELHNDPRJQ-YNNMUSAASA-N	CCOC12CC3C4=CCOC5CC(=O)N6c7ccccc7[C@@]1(CCN24)[C@@H]6C35
NPC164329	CMRNMZJAUFXOQF-UHFFFAOYSA-N	n.a.	n.a.	115261	308.27	-6.141	4.728	7.072	2.0	0.0	26.3	16.0	1.0	InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h3-17H2,1-2H3	CMRNMZJAUFXOQF-UHFFFAOYSA-N	CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1
NPC164336	WCGUUGGRBIKTOS-JJRJTKKCSA-N	n.a.	n.a.	38735514	456.36	-4.779	5.289	6.8	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19+,21-,22-,23+,24-,27+,28-,29-,30+/m1/s1	WCGUUGGRBIKTOS-JJRJTKKCSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@H]5CC[C@@]34C)O)[C@H]2[C@H]1C)C(=O)[O-]
NPC164338	PHGYRWDYJWBGFA-WODDMCJRSA-L	n.a.	n.a.	25245506	388.09	-2.289	-0.047	0.429	10.0	7.0	176.5	5.0	3.0	InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2/b2-1+/t11-,13-/m0/s1	PHGYRWDYJWBGFA-WODDMCJRSA-L	C(=C\N1C2=CC(=O)C(=O)C=C2C[C@H]1C(=O)O)/C1=CC(=C([O-])[O-])N[C@@H](C1)C(=O)O
NPC164340	1-Oxo-2H-Isoquinoline-4-Carboxylic Acid	1-oxo-2H-isoquinoline-4-carboxylic acid	CHEMBL1483323	643161	189.04	-2.79	1.267	1.623	4.0	2.0	70.16	1.0	2.0	InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)	IMEDZEDITFIMAK-UHFFFAOYSA-N	c1ccc2c(c1)c(cnc2O)C(=O)O
NPC164344	SSRXGXOXRAXVKS-CUZWCKFLSA-N	n.a.	n.a.	6325648	330.17	-1.338	0.292	-0.029	7.0	5.0	119.61	5.0	4.0	InChI=1S/C16H26O7/c1-16(7-18)9-3-2-8(10(16)4-9)6-22-15-14(21)13(20)12(19)11(5-17)23-15/h2,9-15,17-21H,3-7H2,1H3/t9-,10-,11+,12+,13-,14+,15+,16+/m0/s1	SSRXGXOXRAXVKS-CUZWCKFLSA-N	C[C@@]1(CO)[C@H]2CC=C(CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]1C2
NPC164349	GVUMSYCSEREXHD-BHUKMDKLSA-N	n.a.	CHEMBL464963	6712546	470.34	-5.284	4.612	5.647	4.0	2.0	66.76	0.0	6.0	InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(32)30(18)16-23(25)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,27-,28+,29+,30+/m0/s1	GVUMSYCSEREXHD-BHUKMDKLSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@]32C[C@@H]1OC3=O)O)O
NPC16435	3'-O-Methyl Epicatechin	(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	CHEMBL2297044	11420256	304.09	-2.642	1.956	1.603	6.0	4.0	99.38	2.0	3.0	InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1	NJHJXXLBWQXMRO-CZUORRHYSA-N	COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O
NPC164352	NPJICTMALKLTFW-NEOYQNEMSA-N	n.a.	n.a.	70699351	576.44	-4.828	5.864	6.533	6.0	4.0	99.38	9.0	5.0	InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1	NPJICTMALKLTFW-NEOYQNEMSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1C(C([C@@H](C(CO)O1)O)O)O)C(C)C
NPC164359	LHJPKLWGGMAUAN-UHFFFAOYSA-M	n.a.	n.a.	21434475	130.1	-1.463	1.168	2.328	2.0	1.0	37.3	3.0	0.0	InChI=1S/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)/p-1	LHJPKLWGGMAUAN-UHFFFAOYSA-M	CCC(C)(CC)C(=O)[O-]
NPC16436	Aristolamide Ii	naphtho[2,1-g][1,3]benzodioxole-5-carboxamide	CHEMBL1684819	51346765	265.07	-6.002	3.102	3.478	4.0	2.0	61.55	1.0	4.0	InChI=1S/C16H11NO3/c17-16(18)12-7-13-15(20-8-19-13)14-10-4-2-1-3-9(10)5-6-11(12)14/h1-7H,8H2,(H2,17,18)	MOCSPCCAGNSGTH-UHFFFAOYSA-N	OC(=N)c1cc2OCOc2c2c1ccc1c2cccc1
NPC164365	DSNCQKUYZOSARM-CIDNPRDCSA-N	n.a.	n.a.	n.a.	326.1	-0.891	-0.089	-0.047	8.0	5.0	136.68	5.0	2.0	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3-/t10-,12-,13+,14-,15+/m1/s1	DSNCQKUYZOSARM-CIDNPRDCSA-N	c1cc(ccc1/C=C\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC164375	IIQJLBKXWGKSKE-CZUORRHYSA-N	n.a.	n.a.	25203449	382.03	-5.231	1.786	3.382	2.0	0.0	34.14	1.0	4.0	InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)13-15(19)14-11(18)6-9(17)7-12(14)22-16(13)20/h2-7,13,16-18,20H,1H3/t13-,16-/m1/s1	IIQJLBKXWGKSKE-CZUORRHYSA-N	COc1ccc(cc1)[C@@H]1C(=O)c2c(cc(cc2O[C@H]1O)O)O
NPC164378	ADKXZIOQKHHDNQ-QMMMGPOBSA-N	n.a.	n.a.	443144	141.12	0.147	-0.344	0.193	2.0	0.0	20.31	2.0	1.0	InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1	ADKXZIOQKHHDNQ-QMMMGPOBSA-N	CC(=O)C[C@@H]1CCCN1C
NPC164381	HCLFGZGORFPVLX-UAVQHEAGSA-N	n.a.	n.a.	n.a.	632.17	-2.282	0.508	1.165	15.0	6.0	227.97	10.0	5.0	InChI=1S/C30H32O15/c1-13(42-21(34)6-4-14-3-5-18(32)19(33)9-14)16-10-30(45-27(16)39)8-7-15-17(26(38)40-2)12-41-28(22(15)30)44-29-25(37)24(36)23(35)20(11-31)43-29/h3-10,12-13,15,20,22-25,28-29,31-33,35-37H,11H2,1-2H3/t13-,15+,20+,22+,23+,24-,25+,28+,29-,30+/m0/s1	HCLFGZGORFPVLX-UAVQHEAGSA-N	C[C@@H](C1=C[C@@]2(C=C[C@@H]3C(=CO[C@@H]([C@H]23)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=O)OC)OC1=O)OC(=O)C=Cc1ccc(c(c1)O)O
NPC164382	VBDLCTKLBRREAO-TUOYRWMMSA-N	n.a.	n.a.	n.a.	206.13	-2.488	2.645	2.821	2.0	2.0	40.46	4.0	1.0	InChI=1S/C13H18O2/c1-10(2)8-13(15)7-6-11-4-3-5-12(14)9-11/h3,5-6,8,13,15H,4,7,9H2,1-2H3/b11-6-/t13-/m1/s1	VBDLCTKLBRREAO-TUOYRWMMSA-N	CC(=C[C@@H](C/C=C\1/CC=CC(=O)C1)O)C
NPC164384	Hirtellanine B	n.a.	CHEMBL564727	45270450	380.09	-4.002	3.512	4.655	7.0	2.0	102.27	1.0	5.0	InChI=1S/C21H16O7/c1-21(2)5-4-9-14(28-21)8-15-17(18(9)25-3)19-16(20(24)27-15)10-6-11(22)12(23)7-13(10)26-19/h4-8,22-23H,1-3H3	HNORCYMXOCSMNP-UHFFFAOYSA-N	COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)cc(c(c3)O)O)(C)C
NPC164386	6-Dihydroparadol	4-(3-hydroxydecyl)-2-methoxyphenol	CHEMBL1094101	10378937	280.2	-4.36	3.879	4.28	3.0	2.0	49.69	10.0	1.0	InChI=1S/C17H28O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,15,18-19H,3-9,11H2,1-2H3	DFOMASIWHAPFEW-UHFFFAOYSA-N	CCCCCCCC(CCc1ccc(c(c1)OC)O)O
NPC164390	YAEIPGASNIIPBB-QPMDXCJZSA-N	n.a.	n.a.	n.a.	456.36	-4.531	4.715	5.603	3.0	2.0	57.53	2.0	5.0	InChI=1S/C30H48O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22-,23+,24+,26+,27-,28-,29-,30+/m1/s1	YAEIPGASNIIPBB-QPMDXCJZSA-N	C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@@H]([C@](C)([C@H]3CC[C@@]12C)C(=O)O)O
NPC164394	TXULLYMENMRLHL-GXTWGEPZSA-N	n.a.	n.a.	11033582	290.08	-2.76	0.986	1.408	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-9-3-1-7(5-11(9)18)14-12(19)6-8-2-4-10(17)13(20)15(8)21-14/h1-5,12,14,16-20H,6H2/t12-,14+/m0/s1	TXULLYMENMRLHL-GXTWGEPZSA-N	c1cc(c(cc1[C@@H]1[C@H](Cc2ccc(c(c2O1)O)O)O)O)O
NPC164400	MNYYSFOYZDIGLV-ZENOOKHLSA-N	n.a.	n.a.	101608760	282.18	-2.098	2.427	2.883	4.0	1.0	55.76	4.0	2.0	InChI=1S/C16H26O4/c1-15(2,18)13-9-10-16(3,20-13)12-7-5-11(6-8-12)14(17)19-4/h5,12-13,18H,6-10H2,1-4H3/t12-,13+,16-/m0/s1	MNYYSFOYZDIGLV-ZENOOKHLSA-N	CC(C)([C@H]1CC[C@@](C)([C@H]2CC=C(CC2)C(=O)OC)O1)O
NPC164406	LPSKMPVDZRGUPK-CWTUTKDHSA-N	n.a.	n.a.	102397460	702.22	-2.932	1.131	2.794	16.0	6.0	237.2	13.0	5.0	InChI=1S/C34H38O16/c1-15-21(47-32(43)17-5-4-6-18(36)11-17)12-19-20(31(41)42)14-46-33(26(15)19)50-34-30(29(40)28(39)24(13-35)48-34)49-25(37)8-7-16-9-22(44-2)27(38)23(10-16)45-3/h4-11,14-15,19,21,24,26,28-30,33-36,38-40H,12-13H2,1-3H3,(H,41,42)/b8-7+/t15-,19+,21+,24+,26+,28+,29-,30+,33-,34-/m0/s1	LPSKMPVDZRGUPK-CWTUTKDHSA-N	C[C@H]1[C@@H](C[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)C(=O)O)OC(=O)c1cccc(c1)O
NPC164415	SGFIFPRTWTUJDX-UHFFFAOYSA-N	n.a.	n.a.	530286	200.18	-4.812	4.385	4.476	2.0	0.0	26.3	9.0	0.0	InChI=1S/C12H24O2/c1-4-5-6-7-10-14-12(13)9-8-11(2)3/h11H,4-10H2,1-3H3	SGFIFPRTWTUJDX-UHFFFAOYSA-N	CCCCCCOC(=O)CCC(C)C
NPC164419	3Beta-[(O-Beta-D-Ribopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alphal-Arabinopyranosyl)Oxy]Olean-12-En-28-Oic Acid	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL506376	44584356	866.5	-4.155	3.757	4.067	15.0	8.0	234.29	7.0	8.0	InChI=1S/C46H74O15/c1-22-30(49)35(60-37-33(52)31(50)25(47)20-56-37)34(53)38(58-22)61-36-32(51)26(48)21-57-39(36)59-29-12-13-43(6)27(42(29,4)5)11-14-45(8)28(43)10-9-23-24-19-41(2,3)15-17-46(24,40(54)55)18-16-44(23,45)7/h9,22,24-39,47-53H,10-21H2,1-8H3,(H,54,55)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1	QDYPTQWAAOGCJD-DHNGTCSPSA-N	O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
NPC164429	Tylophoridicine C	(13aS,14S)-3,7-dimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-10-ium-6,14-diol	CHEMBL249029	44443382	381.16	-2.514	2.063	2.09	6.0	2.0	81.98	2.0	5.0	InChI=1S/C22H23NO5/c1-27-12-5-6-13-14(8-12)15-9-19(24)20(28-2)10-16(15)17-11-23(26)7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+,23?/m0/s1	KYCJLNMNKCNMOB-FQCMXHLOSA-N	COc1ccc2c(c1)c1cc(c(cc1c1CN3(=O)CCC[C@H]3[C@H](c21)O)OC)O
NPC16444	OEVYGHPPCQVERC-ZQIUZPCESA-N	n.a.	n.a.	n.a.	299.12	-3.266	0.72	1.42	5.0	2.0	77.84	3.0	3.0	InChI=1S/C17H17NO4/c19-13-8-9-17(22)11-16(21)18(14(17)10-13)15(20)7-6-12-4-2-1-3-5-12/h1-9,13-14,19,22H,10-11H2/t13-,14-,17-/m0/s1	OEVYGHPPCQVERC-ZQIUZPCESA-N	c1ccc(cc1)C=CC(=O)N1[C@H]2C[C@H](C=C[C@@]2(CC1=O)O)O
NPC164440	JAZBEHYOTPTENJ-OVMGVPPPSA-N	n.a.	n.a.	70198906	302.22	-4.452	4.348	5.39	2.0	1.0	37.3	13.0	0.0	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3?,7-6?,10-9?,13-12?,16-15-	JAZBEHYOTPTENJ-OVMGVPPPSA-N	CCC=CCC=CCC=CCC=CC/C=C\CCCC(=O)O
NPC164446	IVEJLNJNUGZYTG-UKMCQSRUSA-N	n.a.	n.a.	17757758	465.15	-5.232	1.609	1.289	10.0	5.0	150.06	3.0	6.0	InChI=1S/C24H23N3O7/c28-10-17-19(29)20(30)21(31)24(34-17)33-11-5-6-12-13-7-8-27-22(18(13)25-16(12)9-11)26-15-4-2-1-3-14(15)23(27)32/h1-6,9,17,19-21,24-25,28-31H,7-8,10H2/t17-,19-,20+,21-,24-/m1/s1	IVEJLNJNUGZYTG-UKMCQSRUSA-N	c1ccc2c(c1)c(=O)n1CCc3c4ccc(cc4[nH]c3-c1n2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC16445	XHRDWPWBNUKKAS-UHFFFAOYSA-N	n.a.	n.a.	195484	173.08	-2.005	1.889	2.384	2.0	1.0	33.12	0.0	2.0	InChI=1S/C11H11NO/c1-7-6-10-9(4-3-5-12-10)8(2)11(7)13/h3-6,13H,1-2H3	XHRDWPWBNUKKAS-UHFFFAOYSA-N	Cc1cc2c(cccn2)c(C)c1O
NPC164455	YTHKMAIVPFVDNU-GPTWTFMPSA-N	n.a.	n.a.	6540717	532.23	-3.654	1.495	2.093	10.0	3.0	160.57	13.0	3.0	InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20+,21-,27+,28+/m1/s1	YTHKMAIVPFVDNU-GPTWTFMPSA-N	C=C1CC[C@H]2[C@@](C)(CC[C@H]([C@@]2(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O)[C@@H]1/C=C/C1=CCOC1=O
NPC164456	NQUMPFSQDYUTGM-JFCDPDKUSA-N	n.a.	n.a.	6325126	958.51	-3.222	1.766	1.926	19.0	12.0	315.21	10.0	8.0	InChI=1S/C48H78O19/c1-43(2)14-15-48(42(61)67-41-36(59)33(56)31(54)24(19-50)63-41)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-39-37(60)34(57)38(25(20-51)64-39)66-40-35(58)32(55)30(53)23(18-49)62-40/h8,22-41,49-60H,9-20H2,1-7H3/t22?,23-,24-,25-,26?,27?,28?,29?,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,45?,46?,47?,48?/m1/s1	NQUMPFSQDYUTGM-JFCDPDKUSA-N	CC1(C)CCC2(C(C1)C1=CCC3C4(C)CCC(C(C)(C)C4CCC3(C)C1(C)CC2O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC164459	MAGPZHKLEZXLNU-SSDOTTSWSA-N	n.a.	n.a.	441254	151.06	-1.272	0.545	0.155	3.0	3.0	63.32	2.0	1.0	InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1	MAGPZHKLEZXLNU-SSDOTTSWSA-N	c1ccc(cc1)[C@H](C(=N)O)O
NPC164469	DZAIOXUZHHTJKN-VKHMYHEASA-N	n.a.	n.a.	10920498	120.04	0.545	-1.379	-1.616	4.0	3.0	77.76	3.0	0.0	InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1	DZAIOXUZHHTJKN-VKHMYHEASA-N	C([C@@H](CO)O)C(=O)O
NPC164472	ZDDXFQXJFFBYPQ-GOCHRTQFSA-N	n.a.	n.a.	n.a.	306.26	-4.737	4.431	4.389	2.0	1.0	37.3	11.0	0.0	InChI=1S/C20H34O2/c1-7-20(6,22)15-9-11-17(4)10-8-12-18(5)19(21)14-13-16(2)3/h7,11,13,18,22H,1,8-10,12,14-15H2,2-6H3/b17-11+/t18-,20+/m0/s1	ZDDXFQXJFFBYPQ-GOCHRTQFSA-N	C=C[C@](C)(CC/C=C(\C)/CCC[C@H](C)C(=O)CC=C(C)C)O
NPC164479	PGARYUHLQUORKU-YFKPBYRVSA-N	n.a.	n.a.	5320267	118.06	0.106	-0.891	-0.986	3.0	3.0	60.69	3.0	0.0	InChI=1S/C5H10O3/c1-4(2-6)5(8)3-7/h5-8H,1-3H2/t5-/m0/s1	PGARYUHLQUORKU-YFKPBYRVSA-N	C=C(CO)[C@H](CO)O
NPC164487	DMASLKHVQRHNES-FKKUPVFPSA-N	n.a.	n.a.	5281235	552.43	-4.963	5.031	6.748	1.0	1.0	20.23	10.0	2.0	InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1	DMASLKHVQRHNES-FKKUPVFPSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
NPC16449	NFSVGWISRPLYOZ-POKZUXAFSA-N	n.a.	CHEMBL497816	44583439	418.34	-5.743	5.728	6.272	3.0	2.0	52.99	5.0	5.0	InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-/m1/s1	NFSVGWISRPLYOZ-POKZUXAFSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@]21[C@@H]([C@@H]3O)O2)O
NPC164490	JXASPPWQHFOWPL-FKTFMUQYSA-N	n.a.	n.a.	n.a.	342.12	-0.221	-2.59	-2.665	11.0	8.0	189.53	4.0	2.0	InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22-/m0/s1	JXASPPWQHFOWPL-FKTFMUQYSA-N	COc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@H]([C@H]([C@H]([C@H](CO)O1)O)O)O
NPC164498	IXELFRRANAOWSF-SCXUMTSISA-N	n.a.	n.a.	76960957	234.02	-2.101	0.587	0.824	1.0	0.0	23.06	8.0	0.0	InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-/t13-/m0/s1	IXELFRRANAOWSF-SCXUMTSISA-N	C=CCSS/C=C\C[S@@](=O)CC=C
NPC164508	LPYBRIPPTDYUEU-XHNCKOQMSA-N	n.a.	n.a.	n.a.	457.91	-4.764	3.321	4.672	3.0	1.0	41.99	9.0	1.0	InChI=1S/C13H16Cl6N2OS/c1-7(12(14,15)16)5-9(11-20-3-4-23-11)21-10(22)6-8(2)13(17,18)19/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)/t7-,8-,9+/m0/s1	LPYBRIPPTDYUEU-XHNCKOQMSA-N	C[C@@H](C[C@H](c1nccs1)N=C(C[C@H](C)C(Cl)(Cl)Cl)O)C(Cl)(Cl)Cl
NPC164512	NZQNGCULBWTLGQ-DXJAZKPLSA-N	n.a.	n.a.	10023860	399.14	-3.475	2.379	2.21	8.0	3.0	106.48	9.0	2.0	InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)/t10-,14-,15+,16-,17-/m0/s1	NZQNGCULBWTLGQ-DXJAZKPLSA-N	CCOC(=NCc1ccc(cc1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O)O)S
NPC164514	Phenylpropanolamine	2-amino-1-phenylpropan-1-ol	CHEMBL61006	4786	151.1	-0.521	0.761	0.653	2.0	3.0	46.25	2.0	1.0	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3	DLNKOYKMWOXYQA-UHFFFAOYSA-N	OC(c1ccccc1)C(N)C
NPC164516	QQXLDOJGLXJCSE-UHFFFAOYSA-N	n.a.	n.a.	79038	139.1	-0.61	-0.634	0.061	2.0	0.0	20.31	0.0	2.0	InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3	QQXLDOJGLXJCSE-UHFFFAOYSA-N	CN1C2CCC1CC(=O)C2
NPC16452	Palmitine	2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium	CHEMBL206106	19009	352.15	-5.366	3.562	3.785	5.0	0.0	40.8	4.0	4.0	InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1	QUCQEUCGKKTEBI-UHFFFAOYSA-N	COc1ccc2cc3-c4cc(c(cc4CC[n+]3cc2c1OC)OC)OC
NPC164523	OZZNUJSEIHDCFJ-UXNBTRKISA-N	n.a.	n.a.	101273381	526.26	-4.969	1.558	3.181	8.0	1.0	114.96	4.0	7.0	InChI=1S/C30H38O8/c1-14-12-20(36-25(33)15(14)2)16(3)30-24(38-30)23(35-17(4)31)29(34)19-13-22-28(37-22)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,34H,9-13H2,1-6H3/t16-,18+,19-,20-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1	OZZNUJSEIHDCFJ-UXNBTRKISA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@H](C)[C@]12[C@H]([C@@H]([C@@]3([C@@H]4C[C@@H]5[C@@]6(CC=CC(=O)[C@]6(C)[C@H]4CC[C@]13C)O5)O)OC(=O)C)O2
NPC164526	2,4,6-Trimethylbenzaldehyde	2,4,6-trimethylbenzaldehyde	CHEMBL3560744	10254	148.09	-2.962	2.654	2.857	1.0	0.0	17.07	1.0	1.0	InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3	HIKRJHFHGKZKRI-UHFFFAOYSA-N	Cc1cc(C)c(C=O)c(C)c1
NPC164540	XGILAAMKEQUXLS-SNVBAGLBSA-N	n.a.	n.a.	676158	205.07	-1.299	0.156	0.964	4.0	3.0	73.32	3.0	2.0	InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1	XGILAAMKEQUXLS-SNVBAGLBSA-N	c1ccc2c(c1)c(C[C@H](C(=O)O)O)c[nH]2
NPC16455	3-Acetyl-6-[(2E)-3,7-Dimethylocta-2,6-Dienoxy]-2,4-Dihydroxybenzoic Acid	3-acetyl-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4-dihydroxybenzoic acid	CHEMBL403638	24770579	348.16	-3.215	2.692	4.824	6.0	3.0	104.06	8.0	1.0	InChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)16(13(4)20)18(22)17(15)19(23)24/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+	ZGFQJNBMOZVGKO-XYOKQWHBSA-N	CC(=CCC/C(=C/COc1cc(c(C(=O)C)c(c1C(=O)O)O)O)/C)C
NPC164550	CQXZARCGOSILEP-GZOXUHRPSA-N	n.a.	n.a.	n.a.	262.12	-3.404	2.684	2.362	4.0	1.0	59.06	5.0	2.0	InChI=1S/C15H18O4/c1-4-11(3)14(17)19-13-7-10(2)5-6-12(13)15(8-16)9-18-15/h4-7,16H,8-9H2,1-3H3/b11-4+/t15-/m0/s1	CQXZARCGOSILEP-GZOXUHRPSA-N	C/C=C(\C)/C(=O)Oc1cc(C)ccc1[C@]1(CO)CO1
NPC164551	11,13-Dihydrovernodalin	[(3S,3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3-methyl-9-methylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate	n.a.	23786372	362.14	-2.673	0.85	0.711	7.0	1.0	99.13	5.0	3.0	InChI=1S/C19H22O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,10,12-15,20H,1-2,4,6-8H2,3H3/t10-,12-,13+,14+,15-,19+/m0/s1	YWLGRTPMZJKCHR-KGMASNGISA-N	C[C@H]1[C@@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@@H]3[C@H]2OC1=O)C=C)OC(=O)C(=C)CO
NPC16456	XJCMCNILUZGERI-ZQFPUUIYSA-N	n.a.	n.a.	n.a.	455.95	-3.747	2.211	4.113	4.0	0.0	40.62	5.0	1.0	InChI=1S/C14H18Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h5,7-8,10H,6H2,1-4H3/b9-5+/t7-,8+,10+/m0/s1	XJCMCNILUZGERI-ZQFPUUIYSA-N	C[C@@H](/C=C/1\C(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
NPC164574	Phaseollidin	(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	CHEMBL508534	119268	324.14	-3.677	3.789	5.266	4.0	2.0	58.92	2.0	4.0	InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1	OFWYIUYVHYPQNX-JXFKEZNVSA-N	CC(=CCc1c(ccc2[C@@H]3COc4cc(ccc4[C@@H]3Oc12)O)O)C
NPC164575	JMEAKUYWADWLJX-PKMWWCJOSA-N	n.a.	n.a.	3000796	682.25	-3.13	-0.446	0.426	16.0	6.0	245.04	8.0	6.0	InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32-/m0/s1	JMEAKUYWADWLJX-PKMWWCJOSA-N	CC(=CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)CC(=O)C(=C(C)[C@@H]2C[C@H]3OC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC)C
NPC164576	3-Methoxy-5-Methylphenol	3-methoxy-5-methylphenol	CHEMBL3187650	76674	138.07	-1.317	2.425	2.162	2.0	1.0	29.46	1.0	1.0	InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3	NOTCZLKDULMKBR-UHFFFAOYSA-N	Cc1cc(cc(c1)OC)O
NPC164588	VWRCAQBZONAKSC-UHFFFAOYSA-N	n.a.	n.a.	545549	284.24	-6.222	3.892	6.309	3.0	0.0	43.37	15.0	0.0	InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h3-15H2,1-2H3	VWRCAQBZONAKSC-UHFFFAOYSA-N	CCCCCCCCCCCCCCC(=O)C(=O)OC
NPC164598	RRILSSWTIAVLMG-OZUMSVRBSA-N	n.a.	CHEMBL516873	44566960	364.15	-2.135	0.624	1.35	7.0	1.0	102.43	3.0	3.0	InChI=1S/C19H24O7/c1-8(2)17(21)25-12-7-19(5,23)16-15(26-16)14(20)9(3)6-11-13(12)10(4)18(22)24-11/h6,8,11-13,15-16,23H,4,7H2,1-3,5H3/b9-6-/t11-,12-,13+,15+,16-,19-/m1/s1	RRILSSWTIAVLMG-OZUMSVRBSA-N	O=C(C(C)C)O[C@@H]1C[C@@](C)(O)[C@@H]2O[C@H]2C(=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C
NPC164599	Phaseoloidin	2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid	CHEMBL2235399	14104237	330.1	-0.649	-1.018	-1.045	9.0	6.0	156.91	5.0	2.0	InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/p-1/t9-,11-,12+,13-,14-/m1/s1	MVFYXXNAFZRZAM-RGCYKPLRSA-N	c1cc(c(cc1[O-])CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC1646	HQZOFVWMNZVZIG-AWEZNQCLSA-N	n.a.	n.a.	160396	330.11	-3.646	2.445	3.655	6.0	3.0	96.22	2.0	3.0	InChI=1S/C18H18O6/c1-8-16(21)9(2)18-15(17(8)22)13(20)7-14(24-18)11-5-4-10(23-3)6-12(11)19/h4-6,14,19,21-22H,7H2,1-3H3/t14-/m0/s1	HQZOFVWMNZVZIG-AWEZNQCLSA-N	Cc1c(c(C)c2c(C(=O)C[C@@H](c3ccc(cc3O)OC)O2)c1O)O
NPC164600	Angustifolin	n.a.	CHEMBL517598	21575185	376.19	-3.935	1.915	1.66	6.0	1.0	82.06	1.0	5.0	InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1	OCIBRRBOOBNKJY-CQVBDWECSA-N	C=C1[C@@H]2C[C@H]([C@H]3[C@@]4(CCC[C@@]5(C)CO[C@@H]([C@@H]45)OC)COC(=O)[C@]3(C2)C1=O)O
NPC164608	MBQKTLYFUYNAPZ-FEZMQHRXSA-N	n.a.	CHEMBL289601	3034401	770.36	-3.952	1.875	2.491	15.0	3.0	175.92	4.0	6.0	InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/s1	MBQKTLYFUYNAPZ-FEZMQHRXSA-N	COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)ccc3OC)O
NPC164609	FLAHBCCEDHEPGQ-WSLNNRMUSA-N	n.a.	n.a.	6324913	964.32	-4.589	0.908	2.065	23.0	8.0	335.56	18.0	6.0	InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-34(55)32(53)30(51)27(15-46)64-43)14-25(50)29-31(52)41(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-45-36(57)42(37(18(3)60-45)61-20(5)48)68-44-35(56)33(54)40(62-21(6)49)28(65-44)16-59-19(4)47/h8-12,14,18,27-28,30,32-37,40,42-46,50-51,53-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,32-,33+,34+,35+,36+,37+,40+,42-,43+,44-,45-/m0/s1	FLAHBCCEDHEPGQ-WSLNNRMUSA-N	CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)OC)oc12)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](C)O1)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC16461	KRHHFPJGGBLAAH-MYBCZMNMSA-N	n.a.	n.a.	10100412	620.36	-3.989	2.793	2.388	10.0	6.0	166.14	6.0	6.0	InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3/t17-,19+,20-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1	KRHHFPJGGBLAAH-MYBCZMNMSA-N	CC1=C(CO)C(=O)O[C@H](C1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C[C@@H]([C@]4(C)[C@H]3CC[C@]12C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC164614	RKWHWFONKJEUEF-NPUISUJTSA-O	n.a.	n.a.	44256715	449.11	-3.537	0.853	0.29	11.0	8.0	191.6	4.0	4.0	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16?,17-,18?,19?,21-/m1/s1	RKWHWFONKJEUEF-NPUISUJTSA-O	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1C(C([C@@H](C(CO)O1)O)O)O)O)O
NPC164622	KUJDOUXXVFFHCT-ITDIGPHOSA-N	n.a.	n.a.	101345907	886.49	-3.5	1.274	2.366	17.0	9.0	263.75	9.0	8.0	InChI=1S/C15H14O8/c16-6-1-9(17)7-3-10(18)15(23-11(7)2-6)8-4-14(21)22-12(8)5-13(19)20/h1-2,4,10,12,15-18H,3,5H2,(H,19,20)/t10-,12-,15+/m0/s1	KUJDOUXXVFFHCT-ITDIGPHOSA-N	c1c(cc2c(C[C@@H]([C@@H](C3=CC(=O)O[C@H]3CC(=O)O)O2)O)c1O)O
NPC164625	LMWNQRKFRRFPBR-NASUIECBSA-N	n.a.	n.a.	n.a.	484.37	-4.379	4.717	6.196	5.0	1.0	58.64	7.0	4.0	InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h11,15,19,21-22,24-27H,9-10,12-14,16-17H2,1-8H3,(H,31,34)/t19-,21-,22-,24-,25-,26+,27-,29+,30-/m0/s1	LMWNQRKFRRFPBR-NASUIECBSA-N	CC(=CC(=N[C@@H]1C[C@@H]2CC[C@H]3[C@@H]4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1OC(=O)C)O)C
NPC164627	DPBCVQQQIVNUMJ-LFAVWFGJSA-N	n.a.	n.a.	n.a.	1471.91	-3.767	2.179	5.938	29.0	10.0	393.92	20.0	4.0	InChI=1S/C22H34O4/c1-14(23)26-13-16-12-22-10-7-17-20(2,18(22)6-5-15(16)11-22)8-4-9-21(17,3)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)/t15-,16+,17+,18+,20-,21-,22+/m1/s1	DPBCVQQQIVNUMJ-LFAVWFGJSA-N	CC(=O)OC[C@@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3CC[C@@H]1C2
NPC16464	XEORYLRYWDQOAT-KYEXWDHISA-N	n.a.	n.a.	10442928	204.19	-5.246	4.557	4.644	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-5-6-12-7-11-8-14(2,3)9-13(11)15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m0/s1	XEORYLRYWDQOAT-KYEXWDHISA-N	C=C1CC[C@@H]2C[C@H]3CC(C)(C)C[C@H]3[C@]12C
NPC164646	Pentanal	pentanal	CHEMBL18602	8063	86.07	-0.68	1.007	1.034	1.0	0.0	17.07	3.0	0.0	InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3	HGBOYTHUEUWSSQ-UHFFFAOYSA-N	CCCCC=O
NPC164664	Quinazolinone	1H-quinazolin-4-one	CHEMBL266540	63112	146.05	-2.006	0.814	0.597	3.0	1.0	45.75	0.0	2.0	InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)	QMNUDYFKZYBWQX-UHFFFAOYSA-N	Oc1ncnc2c1cccc2
NPC164665	Isoguanosine	6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one	CHEMBL1688963	65085	283.09	-1.179	-1.521	-2.164	10.0	6.0	160.24	2.0	3.0	InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1	MIKUYHXYGGJMLM-UUOKFMHZSA-N	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2N
NPC164683	FABMONTXKNLDOB-QYJJYILVSA-N	n.a.	n.a.	n.a.	446.19	-2.95	1.345	1.68	8.0	0.0	105.2	8.0	2.0	InChI=1S/C24H30O8/c1-7-14(3)23(27)31-20-9-13(2)8-19(30-17(6)26)10-18(12-29-16(5)25)11-21-22(20)15(4)24(28)32-21/h7-8,11,19-22H,4,9-10,12H2,1-3,5-6H3/b13-8+,14-7-,18-11+/t19-,20+,21+,22+/m0/s1	FABMONTXKNLDOB-QYJJYILVSA-N	C/C=C(/C)\C(=O)O[C@@H]1C/C(=C/[C@@H](C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/COC(=O)C)OC(=O)C)/C
NPC164690	BAQGIZKIYSRPFK-HWLKTZOTSA-N	n.a.	n.a.	71718216	250.16	-3.547	2.662	2.454	3.0	0.0	38.83	0.0	4.0	InChI=1S/C15H22O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14+,15-/m0/s1	BAQGIZKIYSRPFK-HWLKTZOTSA-N	C[C@H]1CCC[C@]2(C)C[C@@H]3[C@@H]([C@H](C)C(=O)O3)[C@H]3[C@@]12O3
NPC164697	(-)-Usnic Acid	(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one	CHEMBL461903	442614	344.09	-2.886	0.752	2.324	7.0	2.0	117.97	2.0	3.0	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1	WEYVVCKOOFYHRW-GOSISDBHSA-N	CC(=O)C1=C(O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
NPC164699	JTMRPEBSVBAWGS-UFEYJMCTSA-N	n.a.	n.a.	91895435	484.39	-6.611	5.574	6.991	3.0	1.0	46.53	2.0	5.0	InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24-,25-,26+,27-,30-,31+,32-/m0/s1	JTMRPEBSVBAWGS-UFEYJMCTSA-N	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@@H](CC[C@]5(C)[C@H]4CC[C@H]23)O)C1(C)C
NPC164700	DCXXMTOCNZCJGO-UHFFFAOYSA-N	n.a.	n.a.	11146	890.83	-8.275	6.335	19.698	6.0	0.0	78.9	56.0	0.0	InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3	DCXXMTOCNZCJGO-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
NPC164703	PVYFCGRBIREQLL-DTWKUNHWSA-N	n.a.	n.a.	12867343	172.15	-2.395	3.295	3.448	2.0	0.0	26.3	6.0	0.0	InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1	PVYFCGRBIREQLL-DTWKUNHWSA-N	CC[C@H](C)COC(=O)[C@H](C)CC
NPC164706	Isoferulic Acid	(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid	CHEMBL233295	736186	194.06	-2.656	1.299	1.347	4.0	2.0	66.76	3.0	1.0	InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+	QURCVMIEKCOAJU-HWKANZROSA-N	COc1ccc(/C=C/C(=O)O)cc1O
NPC164708	OKZBCSRPGFBBBG-HBNUGNGRSA-N	n.a.	n.a.	6325857	800.49	-3.774	2.481	2.786	14.0	9.0	228.22	7.0	7.0	InChI=1S/C42H72O14/c1-19-28(46)29(47)31(49)35(52-19)55-33-23(18-43)54-36(32(50)30(33)48)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20?,21?,22?,23+,24?,25?,26+,27?,28-,29+,30+,31+,32+,33+,34?,35-,36+,39?,40?,41?,42?/m0/s1	OKZBCSRPGFBBBG-HBNUGNGRSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC1CC2(C)C(CC(C3C(CCC23C)C2(C)CC[C@H](C(C)(C)O)O2)O)C2(C)CCC(C(C)(C)C12)O)O)O)O
NPC164714	FZSTXGZIVKPKQT-HBQJDUTBSA-N	n.a.	n.a.	5318366	526.24	-3.87	0.601	0.982	11.0	4.0	172.35	6.0	4.0	InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(32)20-24(7,16(30)8-17(36-13(3)28)25(20)10-34-25)21(31)19(37-14(4)29)18(11)23(26,5)6/h15-17,19-22,30-33H,8-10H2,1-7H3/t15?,16-,17-,19+,20-,21-,22-,24+,25-,26+/m0/s1	FZSTXGZIVKPKQT-HBQJDUTBSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@](CC1OC(=O)C)(C2(C)C)O)O)OC(=O)C)O)O)OC(=O)C
NPC164716	OUGUAJZGGCBKHO-BCGLSEQTSA-N	n.a.	n.a.	n.a.	930.56	-4.321	3.459	3.468	17.0	11.0	277.91	12.0	7.0	InChI=1S/C48H82O17/c1-22(2)11-10-15-48(9,65-43-40(59)36(55)33(52)26(20-49)62-43)24-12-17-47(8)31(24)25(50)19-29-45(6)16-14-30(44(4,5)28(45)13-18-46(29,47)7)64-42-39(58)37(56)34(53)27(63-42)21-60-41-38(57)35(54)32(51)23(3)61-41/h11,23-43,49-59H,10,12-21H2,1-9H3/t23-,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45-,46-,47+,48-/m0/s1	OUGUAJZGGCBKHO-BCGLSEQTSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@]2(C)[C@H]1[C@H](C[C@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@]21C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C
NPC164719	ZERGSFDWJKBKBQ-UHFFFAOYSA-N	n.a.	n.a.	128958	442.31	-5.309	4.772	8.492	4.0	2.0	58.92	15.0	2.0	InChI=1S/C28H42O4/c1-21-25(29)17-23(19-27(21)31-3)15-13-11-9-7-5-6-8-10-12-14-16-24-18-26(30)22(2)28(20-24)32-4/h17-20,29-30H,5-16H2,1-4H3	ZERGSFDWJKBKBQ-UHFFFAOYSA-N	Cc1c(cc(CCCCCCCCCCCCc2cc(c(C)c(c2)OC)O)cc1OC)O
NPC164721	IRAQOCYXUMOFCW-CXTNEJHOSA-N	n.a.	n.a.	12302594	204.19	-5.306	4.924	5.62	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15+/m1/s1	IRAQOCYXUMOFCW-CXTNEJHOSA-N	CC1=CC[C@]23C[C@H]1C(C)(C)[C@@H]3CC[C@H]2C
NPC164727	JENJAVUBNFGCEZ-LJEVBZCTSA-N	n.a.	n.a.	n.a.	438.24	-4.771	4.115	4.453	5.0	2.0	79.9	3.0	5.0	InChI=1S/C27H34O5/c1-16-18-11-13-31-21(18)14-19-23(16)20(28)15-27(30)25(2,3)22(10-12-26(19,27)4)32-24(29)17-8-6-5-7-9-17/h5-9,11,13,16,19-20,22-23,28,30H,10,12,14-15H2,1-4H3/t16-,19-,20-,22-,23-,26+,27+/m0/s1	JENJAVUBNFGCEZ-LJEVBZCTSA-N	C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@H](C[C@]1(C(C)(C)[C@H](CC[C@]21C)OC(=O)c1ccccc1)O)O
NPC164728	OPNCNLNPCUFGKK-OFENYXJYSA-N	n.a.	n.a.	101268502	702.29	-4.925	1.614	3.223	14.0	1.0	191.17	12.0	5.0	InChI=1S/C36H46O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h12-13,15-16,21,23-24,26-30,41H,3,11,14H2,1-2,4-10H3/t16?,21-,23-,24-,26-,27-,28-,29-,30+,34-,35-,36+/m0/s1	OPNCNLNPCUFGKK-OFENYXJYSA-N	CCC(C)C(=O)O[C@H]1[C@@H](C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)C(=O)[C@@H]3C(=C)[C@]4([C@@H](C(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@H]3O)OC(=O)C)O[C@@H]12)OC(=O)C
NPC164741	KNMRUIAIEAZNRY-UHFFFAOYSA-N	n.a.	n.a.	44005	108.09	-2.127	1.461	2.03	0.0	0.0	0.0	0.0	1.0	InChI=1S/C8H12/c1-3-8-5-4-7(2)6-8/h3,6H,4-5H2,1-2H3	KNMRUIAIEAZNRY-UHFFFAOYSA-N	CC=C1CCC(=C1)C
NPC164749	FITSCFHGUVVJJV-YTFOTSKYSA-N	n.a.	n.a.	24777882	254.19	-2.055	2.306	2.141	3.0	3.0	60.69	2.0	2.0	InChI=1S/C15H26O3/c1-9(2)11-7-14(17)15(3,18)13-5-4-10(8-16)6-12(11)13/h6,9,11-14,16-18H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1	FITSCFHGUVVJJV-YTFOTSKYSA-N	CC(C)[C@@H]1C[C@@H]([C@](C)([C@H]2CCC(=C[C@@H]12)CO)O)O
NPC164766	QOLRLLFJMZLYQJ-UHFFFAOYSA-N	n.a.	n.a.	3573	254.22	-4.791	3.305	6.291	2.0	1.0	37.3	13.0	0.0	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3	QOLRLLFJMZLYQJ-UHFFFAOYSA-N	CC1CCC2(C(C)C3C(CC4C5CCC6CC(CCC6(C)C5CC(=O)C34C)O)O2)OC1
NPC164771	LTOSSAVPMIKCBC-VIFPVBQESA-N	n.a.	n.a.	n.a.	242.09	-5.441	2.534	3.334	3.0	0.0	43.37	0.0	3.0	InChI=1S/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3/t9-/m0/s1	LTOSSAVPMIKCBC-VIFPVBQESA-N	Cc1cc2c([C@@H](C)CO2)c2C=C(C)C(=O)C(=O)c12
NPC164775	ODSVXDFDFCXJDV-UHFFFAOYSA-N	n.a.	n.a.	68959	618.67	-8.273	5.979	17.299	1.0	0.0	17.07	40.0	0.0	InChI=1S/C43H86O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(44)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3	ODSVXDFDFCXJDV-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC
NPC164778	Shogaol	(E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one	CHEMBL25948	5281794	276.17	-3.633	3.452	3.609	3.0	1.0	46.53	9.0	1.0	InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+	OQWKEEOHDMUXEO-BQYQJAHWSA-N	CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O
NPC164781	CGSGRJNIABXQJQ-PUUZLYKASA-N	n.a.	n.a.	10077983	648.29	-4.44	3.737	4.569	10.0	3.0	144.28	11.0	7.0	InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15-	CGSGRJNIABXQJQ-PUUZLYKASA-N	CCCCC/C=C/C=C\C12OC3C4C5C(CO)(C(C6(C(C=C(C)C6=O)C4(C(C)C(C3(C(=C)C)O1)OC(=O)c1ccccc1)O2)O)O)O5
NPC164787	Sappanol	(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol	CHEMBL477779	13846649	304.09	-3.093	1.175	1.333	6.0	5.0	110.38	2.0	3.0	InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16+/m0/s1	MPGFEHZDABUJFR-JKSUJKDBSA-N	c1cc(c(cc1C[C@]1(COc2cc(ccc2[C@@H]1O)O)O)O)O
NPC164788	ZCZLLNVVNZQJPH-OHLHMLSZSA-N	n.a.	n.a.	101248953	866.4	-5.093	1.839	1.52	18.0	4.0	227.96	8.0	6.0	InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h23-29,31-46,54-56,58-66H,8-22H2,1-7H3/t23-,24+,25+,26+,27-,28+,29+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41-,42+,43-,44-,45+,46-,48-,49-,50+,51-,52+,53-/m0/s1	ZCZLLNVVNZQJPH-OHLHMLSZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O[C@@H]1CO[C@@H]([C@H]([C@@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24[C@@H]5C[C@](C)(CC[C@]5(CO4)C(=O)C[C@@]32C)CO)C1(C)C)O)O)O)O)O
NPC164792	ACSFIAACPMCYMR-DANJKSSVSA-N	n.a.	n.a.	n.a.	634.25	-4.64	2.372	2.761	12.0	0.0	130.14	12.0	5.0	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3/t27-,28-,29-,30-	ACSFIAACPMCYMR-DANJKSSVSA-N	COc1cc(cc(c1OC)OC)[C@H]1[C@@H]([C@H](c2cc(c(c(c2)OC)OC)OC)[C@H]1C(=O)N1CCC=CC1=O)C(=O)N1CCC=CC1=O
NPC1648	PNTJFJBIKBSAOS-MEGPYVRRSA-N	n.a.	n.a.	n.a.	798.48	-2.996	2.176	2.62	14.0	9.0	236.06	11.0	6.0	InChI=1S/C42H70O14/c1-21(2)9-8-13-41(7,52)22-10-14-40(6)29(22)23(46)17-27-39(40,5)15-11-26-38(3,4)28(12-16-42(26,27)20-45)55-37-35(33(50)31(48)25(19-44)54-37)56-36-34(51)32(49)30(47)24(18-43)53-36/h9,20,22-37,43-44,46-52H,8,10-19H2,1-7H3/t22-,23-,24-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,39-,40+,41+,42+/m1/s1	PNTJFJBIKBSAOS-MEGPYVRRSA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](C[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@@]12C=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC164802	1,2,3,9-Tetrahydropyrrolo[2,1-B]Quinazoline	1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline	CHEMBL355821	442894	172.1	-1.589	1.799	1.501	2.0	0.0	15.6	0.0	3.0	InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2	WUFQLZTXIWKION-UHFFFAOYSA-N	C1CC2=Nc3c(CN2C1)cccc3
NPC164804	4-[(3S)-8,8-Dimethyl-3,4-Dihydro-2H-Pyrano[2,3-F]Chromen-3-Yl]Benzene-1,3-Diol	4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol	CHEMBL1360535	44144325	324.14	-3.312	4.153	4.786	4.0	2.0	58.92	1.0	4.0	InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m1/s1	LBQIJVLKGVZRIW-CYBMUJFWSA-N	CC1(C)C=Cc2c(ccc3C[C@H](COc23)c2ccc(cc2O)O)O1
NPC164824	OQJSSGHGITUGKL-ZJADWROOSA-N	n.a.	n.a.	53297350	370.19	-2.888	2.136	1.829	6.0	3.0	79.82	3.0	5.0	InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3+/t15-,17-,19?,20-,21-/m0/s1	OQJSSGHGITUGKL-ZJADWROOSA-N	C/C=C/1\CN[C@H]2C[C@@H]1C(CO)(C(=O)OC)[C@]13CCO[C@@]23Nc2ccccc12
NPC164825	ORUJVSLPJOWGCM-VOTSOKGWSA-N	n.a.	n.a.	15715953	196.18	-4.729	4.434	3.987	1.0	1.0	20.23	2.0	1.0	InChI=1S/C13H24O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,10-12,14H,5,8-9H2,1-4H3/b7-6+	ORUJVSLPJOWGCM-VOTSOKGWSA-N	CC/C=C/C1C(C)C(CCC1(C)C)O
NPC16483	FYMTWGUKLAVFLL-UHFFFAOYSA-N	n.a.	n.a.	5319417	383.14	-3.361	2.527	2.131	7.0	1.0	69.62	1.0	6.0	InChI=1S/C21H21NO6/c1-22-7-12-11(3-4-14-19(12)27-8-25-14)17-13(23)5-10-6-15-20(28-9-26-15)21(24-2)16(10)18(17)22/h3-4,6,13,17-18,23H,5,7-9H2,1-2H3	FYMTWGUKLAVFLL-UHFFFAOYSA-N	CN1Cc2c(ccc3c2OCO3)C2C(Cc3cc4c(c(c3C12)OC)OCO4)O
NPC164838	ZHPPISIUKDGCPJ-UHFFFAOYSA-N	n.a.	n.a.	102364137	352.09	-3.421	3.215	5.117	6.0	3.0	104.04	2.0	4.0	InChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19-16(20(24)26-15)12-6-4-10(21)7-14(12)25-19/h3-4,6-8,21-23H,5H2,1-2H3	ZHPPISIUKDGCPJ-UHFFFAOYSA-N	CC(=CCc1c(cc2c(c1O)c1c(c3ccc(cc3o1)O)c(=O)o2)O)C
NPC164840	Saringosterol	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol	CHEMBL252366	14161394	428.37	-5.781	5.734	6.566	2.0	2.0	40.46	6.0	4.0	InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1	OPGVEUGCNGNPSX-SVSQYMGHSA-N	C=CC(C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O
NPC164843	BJIDEXYWQKFHOB-QPRNYPETSA-N	n.a.	n.a.	n.a.	628.24	-4.503	3.534	3.752	11.0	2.0	132.86	9.0	7.0	InChI=1S/C35H36N2O9/c1-19(2)32(39)36-25-11-8-16-37(25)33(40)26-27(20-9-6-5-7-10-20)35(21-12-14-22(42-3)15-13-21)34(41,31(26)38)28-23(46-35)17-24-29(30(28)43-4)45-18-44-24/h5-7,9-10,12-15,17,19,25-27,41H,8,11,16,18H2,1-4H3,(H,36,39)/t25-,26-,27-,34+,35+/m1/s1	BJIDEXYWQKFHOB-QPRNYPETSA-N	CC(C)C(=N[C@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(cc3)OC)[C@](c3c(cc4c(c3OC)OCO4)O2)(C1=O)O)O
NPC164846	DNVRACCNTZAQFE-ACHIHNKUSA-N	n.a.	n.a.	5321915	652.31	-5.122	4.081	5.835	9.0	0.0	71.09	10.0	7.0	InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3/p+2/t31-,32-/m0/s1	DNVRACCNTZAQFE-ACHIHNKUSA-N	C[NH+]1CCc2cc(c(cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2cc3c(c(c2CC[NH+]1C)OC)OCO3)OC)OC)OC
NPC16485	Difengpiol B	(1S,3S,4S)-1-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxycyclohexane-1,3-diol	CHEMBL1097430	46834276	382.2	-1.821	0.88	0.451	7.0	4.0	108.61	7.0	3.0	InChI=1S/C20H30O7/c1-25-16-5-6-20(24,10-15(16)23)19-14(11-22)13-8-12(4-3-7-21)9-17(26-2)18(13)27-19/h8-9,14-16,19,21-24H,3-7,10-11H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1	XYLIIEXXYHZFME-UKSSEWCLSA-N	OCCCc1cc2[C@H](CO)[C@H](Oc2c(c1)OC)[C@]1(O)CC[C@@H]([C@H](C1)O)OC
NPC164857	Syringin 4-O-Beta-Glucoside	(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL466368	10578229	534.19	-1.309	-1.595	-1.3	14.0	8.0	217.22	10.0	3.0	InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)20(11)36-23-19(31)17(29)21(14(9-26)35-23)37-22-18(30)16(28)15(27)13(8-25)34-22/h3-4,6-7,13-19,21-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16+,17-,18-,19-,21-,22+,23+/m1/s1	PGQISLLSNXMLSM-KGVBHMMXSA-N	COc1cc(/C=C/CO)cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)OC
NPC164858	LJUARHDVFLLQMF-HFSVMMJMSA-N	n.a.	n.a.	n.a.	646.31	-2.901	3.534	7.415	9.0	3.0	139.59	8.0	7.0	InChI=1S/C38H46O9/c1-19(2)10-9-15-36(8)16-14-22-28(39)26-30(41)27-29(40)24-18-25-35(6,7)47-37(33(24)42,17-13-21(5)34(43)44)38(25,27)46-32(26)23(31(22)45-36)12-11-20(3)4/h10-11,13-14,16,24-25,27,29,39-40H,9,12,15,17-18H2,1-8H3,(H,43,44)/b21-13+/t24-,25-,27+,29-,36+,37-,38-/m0/s1	LJUARHDVFLLQMF-HFSVMMJMSA-N	CC(=CCC[C@]1(C)C=Cc2c(c3C(=O)[C@H]4[C@H]([C@@H]5C[C@H]6C(C)(C)O[C@@](C/C=C(\C)/C(=O)O)(C5=O)[C@@]46Oc3c(CC=C(C)C)c2O1)O)O)C
NPC164859	Gf	(2S)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate	CHEMBL299889	1549344;92953	222.1	-1.217	-0.835	-0.602	5.0	4.0	92.42	6.0	1.0	InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1	JBCLFWXMTIKCCB-VIFPVBQESA-N	c1ccc(cc1)C[C@@H](C(=O)O)N=C(CN)O
NPC164877	TVTKQGIMDPXDNX-KKLWWLSJSA-N	n.a.	n.a.	10484577	684.26	-2.692	-0.258	-0.555	16.0	9.0	246.68	12.0	5.0	InChI=1S/C36H28O13/c1-35(2)10-9-13-20(49-35)11-17(38)22-25(40)15-6-8-19(28(43)31(15)47-29(13)22)45-33-24-21(46-34(33)36(3,4)44)12-18(39)23-26(41)14-5-7-16(37)27(42)30(14)48-32(23)24/h5-12,33-34,37-39,42-44H,1-4H3/t33-,34-/m1/s1	TVTKQGIMDPXDNX-KKLWWLSJSA-N	CC1(C)C=Cc2c(cc(c3c(=O)c4ccc(c(c4oc23)O)O[C@@H]2c3c(cc(c4c(=O)c5ccc(c(c5oc34)O)O)O)O[C@H]2C(C)(C)O)O)O1
NPC16488	Callystatin A	(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one	CHEMBL200899	5471086	456.32	-4.182	3.851	5.469	4.0	1.0	63.6	13.0	1.0	InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1	QPJTWGLLJWBDQW-KMMMXHTBSA-N	CC[C@H](C)[C@H]([C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@@H](C)/C=C(/CC)\C=C\[C@H]1CC=CC(=O)O1)O
NPC164884	CGJITSGJZMOQEU-UHFFFAOYSA-N	n.a.	n.a.	240188	150.1	-2.255	2.01	2.374	1.0	0.0	17.07	2.0	1.0	InChI=1S/C10H14O/c1-7(2)9-4-5-10(6-9)8(3)11/h5H,4,6H2,1-3H3	CGJITSGJZMOQEU-UHFFFAOYSA-N	CC(=C1CC=C(C1)C(=O)C)C
NPC164892	ZMCOANUSZBGLSK-INIZCTEOSA-N	n.a.	n.a.	46919623	341.16	-2.315	3.065	2.444	5.0	1.0	51.16	3.0	4.0	InChI=1S/C20H23NO4/c1-23-18-9-14-11-21-5-4-12-8-19(24-2)20(25-3)10-15(12)16(21)6-13(14)7-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1	ZMCOANUSZBGLSK-INIZCTEOSA-N	COc1cc2CN3CCc4cc(c(cc4[C@@H]3Cc2cc1O)OC)OC
NPC164894	Myrtucommulone H	4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione	CHEMBL452106	25058075	710.4	-4.146	3.318	7.842	10.0	3.0	180.18	12.0	3.0	InChI=1S/C41H58O10/c1-14-15-16-17-22(42)26-29(43)24(21(18-19(2)3)25-32(46)38(6,7)36(50)39(8,9)33(25)47)30(44)27(31(26)45)23(20(4)5)28-34(48)40(10,11)37(51)41(12,13)35(28)49/h19-21,23,43-46,48H,14-18H2,1-13H3/t21-,23-/m1/s1	BHCDLVJZEUNTHT-FYYLOGMGSA-N	CCCCCC(=O)c1c(O)c(c(c(c1O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)CC(C)C
NPC164905	VMTHKXYSTHHGCH-DXJAZKPLSA-N	n.a.	n.a.	10339912	383.16	-2.979	1.421	1.49	9.0	3.0	123.55	9.0	2.0	InChI=1S/C18H25NO8/c1-4-24-18(23)19-9-12-5-7-13(8-6-12)27-17-15(22)14(21)16(10(2)25-17)26-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,23)/t10-,14-,15+,16-,17-/m0/s1	VMTHKXYSTHHGCH-DXJAZKPLSA-N	CCOC(=NCc1ccc(cc1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O)O)O
NPC164907	NQCMQJWGZPPSHR-SDVAXFJDSA-N	n.a.	n.a.	n.a.	566.16	-3.654	-0.012	0.249	14.0	7.0	221.9	9.0	4.0	InChI=1S/C26H30O14/c1-36-12-4-2-11(3-5-12)18(29)19(30)14-7-6-13(8-15(14)27)39-26-24(35)22(33)21(32)17(40-26)10-38-25-23(34)20(31)16(28)9-37-25/h2-8,16-17,20-28,31-35H,9-10H2,1H3/t16-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1	NQCMQJWGZPPSHR-SDVAXFJDSA-N	COc1ccc(cc1)C(=O)C(=O)c1ccc(cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC164912	6-Hydroxy-1,5-Dimethoxy-2-(Methoxymethyl)Anthraquinone	2-hydroxy-1,5-dimethoxy-6-(methoxymethyl)anthracene-9,10-dione	CHEMBL227461	16203753	328.09	-4.971	2.471	2.679	6.0	1.0	82.06	4.0	3.0	InChI=1S/C18H16O6/c1-22-8-9-4-5-10-13(17(9)23-2)15(20)11-6-7-12(19)18(24-3)14(11)16(10)21/h4-7,19H,8H2,1-3H3	HEVJQUHAJKODII-UHFFFAOYSA-N	COCc1ccc2c(c1OC)C(=O)c1c(C2=O)c(OC)c(cc1)O
NPC164917	KMDFPCWDDRBADG-MVTYCIPASA-N	n.a.	n.a.	102527310	500.28	-4.134	2.349	3.732	7.0	1.0	99.13	3.0	5.0	InChI=1S/C29H40O7/c1-16(30)35-23-14-22-26(2,3)36-24(32)10-12-28(22,5)21-9-11-27(4)18(7-8-20(27)29(21,23)6)17-13-19(31)25(33)34-15-17/h8,10,12,17-19,21-23,31H,7,9,11,13-15H2,1-6H3/t17-,18+,19-,21-,22+,23-,27+,28-,29+/m1/s1	KMDFPCWDDRBADG-MVTYCIPASA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)[C@@H]1C[C@H](C(=O)OC1)O
NPC164920	BDXDSAWGUGHUQP-JGVFFNPUSA-N	n.a.	n.a.	12313200	166.1	-2.669	2.528	2.879	2.0	0.0	26.3	0.0	2.0	InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1	BDXDSAWGUGHUQP-JGVFFNPUSA-N	CC1=C2[C@H](CC1)[C@@H](C)COC2=O
NPC164935	NMLGVADSUHJQMO-SUMWQHHRSA-N	n.a.	n.a.	23426954	260.18	-3.884	2.841	3.632	2.0	0.0	26.3	4.0	2.0	InChI=1S/C17H24O2/c1-12-9-10-17(4,13(12)2)16-7-5-15(6-8-16)11-19-14(3)18/h5,8,13H,1,6-7,9-11H2,2-4H3/t13-,17+/m0/s1	NMLGVADSUHJQMO-SUMWQHHRSA-N	C=C1CC[C@](C)([C@H]1C)C1=CCC(=CC1)COC(=O)C
NPC164947	Ephemeranthoquinone	7-hydroxy-2-methoxy-9,10-dihydrophenanthrene-1,4-dione	CHEMBL472431	10038025	256.07	-3.724	3.044	3.244	4.0	3.0	69.92	1.0	3.0	InChI=1S/C15H12O4/c1-19-13-7-12(17)14-10-5-3-9(16)6-8(10)2-4-11(14)15(13)18/h3,5-7,16H,2,4H2,1H3	SBMILRCXQPFDME-UHFFFAOYSA-N	COC1=CC(=O)C2=C(C1=O)CCc1c2ccc(c1)O
NPC164958	JGELFJUQMIUNOO-SNAWJCMRSA-N	n.a.	n.a.	5316879	448.21	-2.251	0.859	2.113	8.0	1.0	124.04	5.0	4.0	InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4+	JGELFJUQMIUNOO-SNAWJCMRSA-N	C/C=C/c1ccc(cc1)OCC=C(C)C
NPC16496	PGJFWTULZXINTJ-GHTZIAJQSA-N	n.a.	n.a.	n.a.	424.08	-4.83	2.304	2.647	9.0	5.0	149.82	3.0	5.0	InChI=1S/C22H16O9/c23-8-18-21(12-6-13(25)14(26)7-17(12)29-18)30-15-4-3-11-19(20(15)27)10-2-1-9(24)5-16(10)31-22(11)28/h1-7,18,21,23-27H,8H2/t18-,21+/m0/s1	PGJFWTULZXINTJ-GHTZIAJQSA-N	c1cc2c(cc1O)oc(=O)c1ccc(c(c21)O)O[C@@H]1c2cc(c(cc2O[C@H]1CO)O)O
NPC164964	RNZBTDCPEXSVQV-CYZVRBIRSA-N	n.a.	n.a.	n.a.	884.75	-8.081	7.274	14.427	7.0	3.0	105.45	28.0	5.0	InChI=1S/C56H100O7/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-48(58)63-51-45(39-57)61-52(50(60)49(51)59)62-47-35-36-54(7)43-34-38-55(8)42(41(4)29-27-28-40(2)3)33-37-56(55,9)44(43)31-32-46(54)53(47,5)6/h32,40-45,47,49-52,57,59-60H,10-31,33-39H2,1-9H3/t41-,42-,43+,44-,45-,47+,49-,50-,51-,52+,54-,55-,56+/m1/s1	RNZBTDCPEXSVQV-CYZVRBIRSA-N	CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]3CC=C2C1(C)C)[C@H](C)CCCC(C)C
NPC164973	SHCHXCXYUPHKHW-QLPKIABKSA-N	n.a.	n.a.	101686	328.29	-4.024	3.931	4.218	2.0	2.0	24.06	1.0	5.0	InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,14,16-20,23-24H,5-13H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1	SHCHXCXYUPHKHW-QLPKIABKSA-N	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1)NC
NPC164974	AOOCSKCGZYCEJX-CXHDDBMJSA-N	n.a.	n.a.	118701431	817.66	-2.505	4.898	9.652	11.0	8.0	189.17	41.0	1.0	InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10?,11?,12-,14+/m0/s1	AOOCSKCGZYCEJX-CXHDDBMJSA-N	c1cc2C3CC(Cn2c(=O)c1)[C@H]1C[C@H](CCN1C3)O
NPC164980	Isobavachin	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL491534	193679	324.14	-3.683	3.489	4.822	4.0	2.0	66.76	3.0	3.0	InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1	KYFBXCHUXFKMGQ-IBGZPJMESA-N	CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)C
NPC164981	ONNNLYSDSXGHFE-ACKDONJPSA-N	n.a.	n.a.	n.a.	456.4	-5.262	4.908	6.282	2.0	2.0	40.46	6.0	5.0	InChI=1S/C31H52O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-26,32-33H,1,8-19H2,2-7H3/t21-,22+,23+,24+,25+,26-,28+,29-,30+,31-/m0/s1	ONNNLYSDSXGHFE-ACKDONJPSA-N	C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O)[C@H](C)CO
NPC164988	WWHZNPIYQAOPQX-WPQODPODSA-N	n.a.	n.a.	n.a.	294.18	-3.427	3.412	3.801	4.0	2.0	62.83	2.0	3.0	InChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3/t10-,11-,15+,17-/m0/s1	WWHZNPIYQAOPQX-WPQODPODSA-N	CCO[C@H]1C2=C(C(=O)O1)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O
NPC164992	FIFOXQSFMIBNQJ-BBZRCZKMSA-N	n.a.	n.a.	n.a.	254.19	-4.224	2.183	2.331	3.0	2.0	52.99	1.0	3.0	InChI=1S/C15H26O3/c1-9(2)15-8-7-13(3,16)10-5-6-14(4,17)11(10)12(15)18-15/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14+,15+/m0/s1	FIFOXQSFMIBNQJ-BBZRCZKMSA-N	CC(C)[C@]12CC[C@](C)([C@H]3CC[C@](C)([C@@H]3[C@H]1O2)O)O
NPC165	ZLIROJWQOROKCU-NDOVKRQUSA-N	n.a.	n.a.	n.a.	1074.56	-3.416	1.24	1.508	22.0	13.0	353.9	12.0	9.0	InChI=1S/C53H86O22/c1-23-32(58)35(61)42(75-43-37(63)33(59)26(56)21-68-43)46(70-23)74-41-34(60)27(19-54)71-45(39(41)65)73-40-28(20-55)72-44(38(64)36(40)62)69-22-50(5)29-10-13-52(7)30(49(29,4)12-11-31(50)57)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51(24,52)6/h8,23,25-46,54-65H,9-22H2,1-7H3,(H,66,67)/t23-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42-,43+,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1	ZLIROJWQOROKCU-NDOVKRQUSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@@H]([C@H](CO)O[C@H]([C@H]1O)O[C@@H]1[C@H](CO)O[C@@H]([C@@H]([C@@H]1O)O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@H]1O)O)O[C@@H]1[C@H]([C@H]([C@H](CO1)O)O)O)O)O
NPC165005	YEVQBJVJPQFPNE-LBVVFKSTSA-N	n.a.	n.a.	n.a.	426.39	-6.569	6.618	6.896	1.0	0.0	17.07	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-23,25H,9-18H2,1-8H3/t19-,20+,21+,22+,23-,25-,27-,28+,29-,30-/m1/s1	YEVQBJVJPQFPNE-LBVVFKSTSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2[C@H]1C
NPC165006	STFWPHPXWOGRGD-REMNRXKDSA-N	n.a.	n.a.	5367375	162.14	-2.847	2.14	1.631	0.0	0.0	0.0	0.0	1.0	InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,5,7-8,10H,3-4,6,9,11-12H2/b2-1-,7-5-,10-8-	STFWPHPXWOGRGD-REMNRXKDSA-N	C\1=C\CC/C=C\CCC/C=C\C1
NPC165017	JGRRPNPEKNCQBH-RZNTYIFUSA-N	n.a.	n.a.	5315671	318.18	-3.978	1.982	3.035	4.0	3.0	77.76	8.0	1.0	InChI=1S/C19H26O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-5,10-11,20,23H,6-9,12H2,1-3H3,(H,21,22)/p-1/b14-5-	JGRRPNPEKNCQBH-RZNTYIFUSA-N	CC(=CCc1cc(CCC(=O)[O-])cc(C/C=C(/C)\CO)c1O)C
NPC165018	KCUQHLKAVMLGGV-KSUSISMRSA-N	n.a.	n.a.	5953497	362.17	-3.085	1.545	1.187	6.0	1.0	85.36	3.0	3.0	InChI=1S/C20H26O6/c1-10-6-14(21)7-11(2)9-16(25-19(23)20(5)13(4)26-20)17-12(3)18(22)24-15(17)8-10/h7-8,13-17,21H,3,6,9H2,1-2,4-5H3/b10-8+,11-7-	KCUQHLKAVMLGGV-KSUSISMRSA-N	C/C/1=C\C2C(C(=C)C(=O)O2)C(C/C(=C\C(C1)O)/C)OC(=O)C1(C)C(C)O1
NPC165026	Prenylterphenyllin C	5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol	CHEMBL1795460	53354805	422.17	-3.615	3.44	5.244	6.0	4.0	99.38	6.0	3.0	InChI=1S/C25H26O6/c1-14(2)5-6-16-11-17(12-20(27)23(16)28)22-21(30-3)13-19(25(31-4)24(22)29)15-7-9-18(26)10-8-15/h5,7-13,26-29H,6H2,1-4H3	MSCQYWSENVKIPX-UHFFFAOYSA-N	CC(=CCc1cc(cc(c1O)O)c1c(cc(c2ccc(cc2)O)c(c1O)OC)OC)C
NPC165033	Gypenoside L	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL3099605	76335475	800.49	-2.828	2.972	2.875	14.0	10.0	239.22	10.0	6.0	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-14-41(7)28(21)22(45)16-27-39(5)17-23(46)35(38(3,4)26(39)12-15-40(27,41)6)56-37-34(32(50)30(48)25(19-44)54-37)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,39-,40+,41+,42-/m0/s1	LTJZMSTVPKBWKB-HGZKDYFJSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC165036	WMGUVQVDQWMMBL-UHFFFAOYSA-N	n.a.	n.a.	93967	200.08	-3.633	2.98	2.956	2.0	0.0	26.3	2.0	2.0	InChI=1S/C13H12O2/c1-9(14)12-5-3-4-10-8-11(15-2)6-7-13(10)12/h3-8H,1-2H3	WMGUVQVDQWMMBL-UHFFFAOYSA-N	CC(=O)c1cccc2cc(ccc12)OC
NPC165045	(1S,2R)-1,2-Bis(4-Hydroxy-3-Methoxyphenyl)Propane-1,3-Diol	(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	CHEMBL407339	11290161	320.13	-2.122	1.572	0.691	6.0	4.0	99.38	6.0	2.0	InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m0/s1	DFUOJBWSSSODTR-YVEFUNNKSA-N	OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O
NPC16505	WMVRNUCMFRNMFV-JGHPKWLMSA-N	n.a.	n.a.	n.a.	264.14	-3.159	1.979	1.643	4.0	1.0	59.06	0.0	3.0	InChI=1S/C15H20O4/c1-8-4-5-12-15(3,19-12)7-11-13(10(16)6-8)9(2)14(17)18-11/h6,10-13,16H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12+,13+,15-/m0/s1	WMVRNUCMFRNMFV-JGHPKWLMSA-N	C/C/1=C\[C@@H]([C@H]2C(=C)C(=O)O[C@H]2C[C@@]2(C)[C@@H](CC1)O2)O
NPC165050	DYJYHQPMHVMJIS-DXMXMRDXSA-N	n.a.	n.a.	101659162	686.28	-3.363	0.123	0.865	16.0	7.0	248.2	9.0	6.0	InChI=1S/C32H46O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11,13-16,18-26,28,33,35-40H,6,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1	DYJYHQPMHVMJIS-DXMXMRDXSA-N	CC(C)CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@]2(C)[C@@H](C[C@H]3OC1=O)C(=C[C@@H]([C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C)O)O)C(=O)OC
NPC165064	Seco-Coccinic Acid E	3-[(3R,3aR,5aS,6S,7S,9bR)-3-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid	CHEMBL486082	24896697	456.36	-5.449	4.883	6.442	3.0	2.0	57.53	9.0	3.0	InChI=1S/C30H48O3/c1-19(2)22-10-11-25-24(28(22,6)16-15-27(32)33)14-18-29(7)23(13-17-30(25,29)8)21(5)9-12-26(31)20(3)4/h11,21-24,26,31H,1,3,9-10,12-18H2,2,4-8H3,(H,32,33)/t21-,22+,23-,24-,26-,28+,29-,30+/m1/s1	ZMCRUDHUTIZNBA-XDZMNQSHSA-N	C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@H](CC[C@@]23C)[C@H](C)CC[C@H](C(=C)C)O)[C@@]1(C)CCC(=O)O
NPC165075	OCHZHKVSLMBEJP-IZQXFRHZSA-N	n.a.	n.a.	11090246	382.21	-6.238	4.48	5.628	4.0	0.0	48.67	6.0	4.0	InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24+/m0/s1	OCHZHKVSLMBEJP-IZQXFRHZSA-N	C/C(=C\COc1ccc2ccc(=O)oc2c1)/CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
NPC165081	LILOLDYAQAFVGN-DFOQSZTGSA-N	n.a.	n.a.	192515	520.18	-1.255	-0.453	-0.896	14.0	7.0	214.06	7.0	4.0	InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2/t8-,9+,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1	LILOLDYAQAFVGN-DFOQSZTGSA-N	C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC165095	WAXHVHOTAZULHY-UKJXUXBJSA-N	n.a.	n.a.	72709988	392.13	-1.143	-0.402	-1.127	11.0	7.0	186.37	4.0	3.0	InChI=1S/C16H24O11/c1-16(24)8(18)2-5-6(13(22)23)4-25-14(9(5)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4-5,7-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t5-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1	WAXHVHOTAZULHY-UKJXUXBJSA-N	C[C@@]1([C@H](C[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O)O)O
NPC165098	NFDWMFVVPNWGJW-CQSZACIVSA-N	n.a.	n.a.	102195029	338.13	-3.511	2.242	2.294	6.0	2.0	74.02	2.0	5.0	InChI=1S/C19H18N2O4/c1-23-12-2-3-13-11(6-12)7-14-16-10(4-5-21(14)19(20)22)8-15-18(17(13)16)25-9-24-15/h2-3,6-7,14H,4-5,8-9H2,1H3,(H2,20,22)/t14-/m1/s1	NFDWMFVVPNWGJW-CQSZACIVSA-N	COc1ccc2=C3C4=C(CCN([C@@H]4C=c2c1)C(=N)O)CC1=C3OCO1
NPC165106	Terameprocol	4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene	CHEMBL90983	476861	358.21	-5.057	4.257	4.737	4.0	0.0	36.92	9.0	2.0	InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16+	ORQFDHFZSMXRLM-IYBDPMFKSA-N	COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)OC)C)C
NPC16511	OSELKOCHBMDKEJ-VFZHZRQBSA-N	n.a.	n.a.	6432178	412.37	-6.791	6.033	6.981	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20?,23-,24?,25?,26?,27?,28?,29?/m0/s1	OSELKOCHBMDKEJ-VFZHZRQBSA-N	C/C=C(/CCC(C)C1CCC2C3CC=C4C[C@H](CCC4(C)C3CCC12C)O)\C(C)C
NPC165114	PCNQRAQGLJYIGH-UCQAEWAZSA-N	n.a.	n.a.	11787982	1006.27	-3.176	1.491	2.851	23.0	10.0	349.72	18.0	7.0	InChI=1S/C49H50O23/c1-63-29-13-21(14-30(64-2)39(29)55)5-11-35(53)69-28-18-27-37(25(52)17-26(68-27)23-7-9-24(51)10-8-23)43(59)38(28)47-46(62)44(60)42(58)34(70-47)20-67-49-48(45(61)41(57)33(19-50)71-49)72-36(54)12-6-22-15-31(65-3)40(56)32(16-22)66-4/h5-18,33-34,41-42,44-51,55-62H,19-20H2,1-4H3/b11-5+,12-6+/t33-,34-,41-,42-,44+,45+,46-,47+,48-,49-/m1/s1	PCNQRAQGLJYIGH-UCQAEWAZSA-N	COc1cc(/C=C/C(=O)Oc2cc3c(c(=O)cc(c4ccc(cc4)O)o3)c(c2[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)OC(=O)/C=C/c3cc(c(c(c3)OC)O)OC)O2)O)O)O)O)cc(c1O)OC
NPC16512	VVGAQVZLAQTOFF-DYMNNOMASA-N	n.a.	n.a.	21631101	614.2	-4.01	1.742	2.611	13.0	4.0	179.67	11.0	9.0	InChI=1S/C31H34O13/c1-28-14-30(37)20-12-31(28,29(20,27(43-28)44-30)15-40-25(36)16-6-4-3-5-7-16)42-26-23(34)22(33)21(32)19(41-26)13-39-24(35)17-8-10-18(38-2)11-9-17/h3-11,19-23,26-27,32-34,37H,12-15H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1	VVGAQVZLAQTOFF-DYMNNOMASA-N	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@]4(COC(=O)c1ccccc1)[C@H](O2)O3)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2ccc(cc2)OC)O1)O)O)O)O
NPC165122	Glycolic Acid	2-hydroxyacetic acid	CHEMBL252557	757;3698251	76.02	0.645	-1.018	-1.314	3.0	2.0	57.53	1.0	0.0	InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)	AEMRFAOFKBGASW-UHFFFAOYSA-N	OCC(=O)O
NPC165123	AEMRFAOFKBGASW-UHFFFAOYSA-M	n.a.	n.a.	5460308	76.02	0.645	-1.018	-1.314	3.0	2.0	57.53	1.0	0.0	InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1	AEMRFAOFKBGASW-UHFFFAOYSA-M	C(C(=O)[O-])O
NPC165124	MPDUJZZNNBJFAB-IPWGKGBGSA-N	n.a.	n.a.	23872027	320.24	-2.63	2.56	2.791	3.0	2.0	57.53	1.0	4.0	InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20+/m1/s1	MPDUJZZNNBJFAB-IPWGKGBGSA-N	CC1(C)[C@H]2CC[C@]34C[C@@H](CC[C@H]4[C@]2(C)CCC1=O)[C@](C3)(CO)O
NPC165126	JJWITJNSXCXULM-BCEMMYFOSA-N	n.a.	n.a.	n.a.	358.21	-4.56	2.848	3.452	4.0	1.0	63.6	3.0	3.0	InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18-,21+,22+/m1/s1	JJWITJNSXCXULM-BCEMMYFOSA-N	C=C1CCC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(C(=O)C=C(C1=O)OC)O
NPC165128	(7R,8S,8'r)-7-Ethoxy-3,4:3',4'-Dimethylenedioxy-8,8'-Lignan	5-[(1R,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-ethoxy-2,3-dimethylbutyl]-1,3-benzodioxole	CHEMBL259667	24939236	370.18	-6.538	4.501	5.427	5.0	0.0	46.15	7.0	4.0	InChI=1S/C22H26O5/c1-4-23-22(17-6-8-19-21(11-17)27-13-25-19)15(3)14(2)9-16-5-7-18-20(10-16)26-12-24-18/h5-8,10-11,14-15,22H,4,9,12-13H2,1-3H3/t14-,15+,22-/m1/s1	QBTFMURMTWNANN-ZCCHDVMBSA-N	CCO[C@H]([C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C)c1ccc2c(c1)OCO2
NPC165133	Dihydroguaiaretic Acid	4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol	CHEMBL1976696	161924	330.18	-4.676	3.965	3.998	4.0	2.0	58.92	7.0	2.0	InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3	ADFOLUXMYYCTRR-UHFFFAOYSA-N	CC(Cc1ccc(c(c1)OC)O)C(C)Cc1ccc(c(c1)OC)O
NPC165136	KUJDOUXXVFFHCT-IXPVHAAZSA-N	n.a.	n.a.	101345909	322.07	-2.577	0.277	0.661	8.0	5.0	140.59	3.0	3.0	InChI=1S/C15H14O8/c16-6-1-9(17)7-3-10(18)15(23-11(7)2-6)8-4-14(21)22-12(8)5-13(19)20/h1-2,4,10,12,15-18H,3,5H2,(H,19,20)/t10-,12-,15-/m1/s1	KUJDOUXXVFFHCT-IXPVHAAZSA-N	c1c(cc2c(C[C@H]([C@@H](C3=CC(=O)O[C@@H]3CC(=O)O)O2)O)c1O)O
NPC165138	XRARAKHBJHWUHW-UOTHLXQUSA-N	n.a.	n.a.	54608647	437.28	-3.598	1.464	0.904	7.0	3.0	91.62	5.0	6.0	InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13+,14-,15?,16+,17-,18?,19?,20+,21-,22-,23+,24?/m0/s1	XRARAKHBJHWUHW-UOTHLXQUSA-N	CCN1C[C@@]2(CCC(C34[C@@H]5C[C@H]6[C@H](C[C@@]([C@H]5C6O)([C@@H](C([C@H]23)OC)[C@H]14)O)OC)O)COC
NPC165144	XRSXVXWWMSONJI-WBLXQRKYSA-N	n.a.	n.a.	101341024	685.36	-3.963	2.047	1.613	13.0	6.0	190.11	13.0	7.0	InChI=1S/C36H51N3O10/c1-6-39-16-33(17-49-31(43)19-9-7-8-10-22(19)38-25(40)13-18(2)30(37)42)12-11-24(47-4)35-21-14-20-23(46-3)15-34(44,26(21)27(20)41)36(45,32(35)39)29(48-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,41,44-45H,6,11-17H2,1-5H3,(H2,37,42)(H,38,40)/t18-,20-,21-,23+,24+,26-,27+,28-,29+,32+,33+,34-,35+,36-/m1/s1	XRSXVXWWMSONJI-WBLXQRKYSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6O)([C@@]([C@H]([C@H]23)OC)([C@@H]14)O)O)OC)OC)COC(=O)c1ccccc1N=C(C[C@@H](C)C(=N)O)O
NPC165150	JEOZUAHPKAVXSF-KEGXSBDUSA-N	n.a.	n.a.	10446844	288.25	-5.258	3.822	4.345	1.0	1.0	20.23	2.0	3.0	InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13,16-17,21H,1,6-12,14H2,2-4H3/t16-,17?,18-,19-,20+/m0/s1	JEOZUAHPKAVXSF-KEGXSBDUSA-N	C=C[C@@]1(C)CC[C@H]2C(=C1)CCC1[C@@](C)(CCC[C@]21C)CO
NPC165157	KFSFAHOBWUACJO-WAYWQWQTSA-N	n.a.	n.a.	92036223	374.28	-2.567	4.572	7.734	3.0	2.0	57.53	16.0	1.0	InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h5-6,17,19-20,25H,2-4,7-16,18H2,1H3,(H,26,27)/b6-5-	KFSFAHOBWUACJO-WAYWQWQTSA-N	CCCC/C=C\CCCCCCCCCCCc1cccc(c1C(=O)O)O
NPC165159	KOWMJRJXZMEZLD-VGBAVMOLSA-N	n.a.	n.a.	332426	504.27	-4.157	2.032	3.063	8.0	0.0	105.2	8.0	3.0	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22?/m0/s1	KOWMJRJXZMEZLD-VGBAVMOLSA-N	COc1cc(cc(c1O)OC)[C@@H]1[C@H]2COC(c3cc(c(c(c3)OC)O)OC)[C@H]2CO1
NPC165161	BZQURGSQMBBPRU-AWKYBWMHSA-N	n.a.	n.a.	5319038	214.14	-3.665	3.903	4.191	1.0	0.0	13.14	0.0	3.0	InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4,6,9,13H,1,5,7-8H2,2-3H3/t13?,15-/m1/s1	BZQURGSQMBBPRU-AWKYBWMHSA-N	C=C1CC=C[C@]2(C)Cc3c(CC12)c(C)co3
NPC165163	KWPBPWVYOWXHER-KBHPJZKOSA-N	n.a.	n.a.	21592425	718.39	-4.823	3.634	4.126	12.0	3.0	162.74	6.0	9.0	InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-22-14-34(6)24-10-9-23-33(4,5)25(48-30-29(47-20(3)41)28(43)21(42)16-45-30)11-12-37(23)17-38(24,37)15-26(46-19(2)40)35(34,7)27(18)22/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36+,37-,38+,39-/m1/s1	KWPBPWVYOWXHER-KBHPJZKOSA-N	C[C@@H]1C[C@@]2([C@H]3[C@@](C)([C@@H](O)O2)O3)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@H](CC[C@]65C[C@@]46C[C@H]([C@]3(C)[C@@H]12)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)OC(=O)C
NPC165172	2-Hydroxy-4-Methoxy-3,6-Dimethylbenzoic Acid	2-hydroxy-4-methoxy-3,6-dimethylbenzoic acid	CHEMBL2227774	3083580	196.07	-2.896	1.543	2.819	4.0	2.0	66.76	2.0	1.0	InChI=1S/C10H12O4/c1-5-4-7(14-3)6(2)9(11)8(5)10(12)13/h4,11H,1-3H3,(H,12,13)	BMRVNZZVDSVOQG-UHFFFAOYSA-N	COc1cc(C)c(c(c1C)O)C(=O)O
NPC165175	IRUIGQKPFNFHOD-IFWDQZPZSA-N	n.a.	n.a.	n.a.	186.13	-1.737	0.494	0.033	3.0	3.0	60.69	5.0	0.0	InChI=1S/C10H18O3/c1-9(5-7-11)4-3-6-10(2,13)8-12/h3,5-6,11-13H,4,7-8H2,1-2H3/b6-3+,9-5+/t10-/m1/s1	IRUIGQKPFNFHOD-IFWDQZPZSA-N	C/C(=C\CO)/C/C=C/[C@](C)(CO)O
NPC165179	IJUHAPKWLZACFS-FEGNPHFYSA-N	n.a.	n.a.	14374737	802.09	-2.401	0.719	1.142	23.0	14.0	397.65	7.0	6.0	InChI=1S/C34H26O23/c35-6-16-23(44)28-29(56-33(52)9-4-13(38)21(42)25(46)18(9)17-8(32(51)55-28)3-12(37)20(41)24(17)45)34(54-16)57-31(50)7-1-11(36)19(40)15(2-7)53-27-10(30(48)49)5-14(39)22(43)26(27)47/h1-5,16,23,28-29,34-47H,6H2,(H,48,49)/t16-,23-,28+,29-,34-/m1/s1	IJUHAPKWLZACFS-FEGNPHFYSA-N	c1c(cc(c(c1O)O)Oc1c(cc(c(c1O)O)O)C(=O)O)C(=O)O[C@@H]1[C@H]2[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC165182	LQDXXKMHFSMXHG-CJBFYXBYSA-N	n.a.	n.a.	101967007	466.31	-4.445	3.057	3.957	4.0	1.0	71.44	1.0	5.0	InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,19-20H,10-17H2,1-7H3,(H,33,34)/t19-,20-,27-,28+,29+,30+/m0/s1	LQDXXKMHFSMXHG-CJBFYXBYSA-N	CC1(C)C[C@H]2C3=CC=C4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)C(=O)O
NPC165189	OKZRRYTYGSMPAD-GQPWXMLZSA-N	n.a.	n.a.	101601320	633.31	-3.854	1.57	1.534	12.0	4.0	156.61	10.0	7.0	InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1	OKZRRYTYGSMPAD-GQPWXMLZSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)([C@H]([C@@H]6OC)O)O)OC(=O)c1ccc(cc1)OC)O)OC)O
NPC165191	WBBLTYZSPRMLOP-QHHXVQFASA-N	n.a.	CHEMBL3120621	n.a.	602.36	-3.723	5.779	8.561	6.0	2.0	108.74	11.0	3.0	InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)18-19-37-22-28(15-13-24(3)4)36(8,9)38(35(37)44,20-17-25(5)6)34(43)31(33(37)42)32(41)27-14-16-29(39)30(40)21-27/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-18+/t28-,37+,38-/m0/s1	WBBLTYZSPRMLOP-QHHXVQFASA-N	C/C(=C\C[C@@]12C[C@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)/CCC=C(C)C
NPC165198	Cellobiose	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol	CHEMBL1231670	10712	342.12	-0.383	-3.145	-2.591	11.0	8.0	189.53	4.0	2.0	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1	GUBGYTABKSRVRQ-QRZGKKJRSA-N	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
NPC16520	20(S)-Ginsenoside Rg2	(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL1095005	12912322	784.5	-3.313	3.824	3.749	13.0	9.0	218.99	9.0	6.0	InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36+,37+,39+,40+,41+,42-/m0/s1	AGBCLJAHARWNLA-GGBIZLPOSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)C
NPC165201	Paspaline	n.a.	CHEMBL2408947	115028	421.3	-3.439	4.569	6.464	3.0	2.0	45.25	1.0	6.0	InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1	WLAIEIMDXUAGPY-HSECPPETSA-N	CC([C@@H]1CC[C@@]2([C@@H](O1)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C)(O)C
NPC165204	UPROOJBJZLZCGS-CHTHVDMYSA-N	n.a.	n.a.	195123	1188.59	-3.182	1.505	2.113	25.0	14.0	392.59	13.0	10.0	InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52)82-50-43(70)39(66)35(62)25(3)77-50/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1	UPROOJBJZLZCGS-CHTHVDMYSA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC165208	UTGPYHWDXYRYGT-UHFFFAOYSA-N	n.a.	n.a.	94485	236.13	0.068	0.149	0.016	6.0	1.0	66.38	5.0	1.0	InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)	UTGPYHWDXYRYGT-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
NPC165212	Phenylmethoxymethylbenzene	phenylmethoxymethylbenzene	CHEMBL152299	7657	198.1	-3.745	3.451	3.195	1.0	0.0	9.23	4.0	2.0	InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2	MHDVGSVTJDSBDK-UHFFFAOYSA-N	c1ccc(cc1)COCc1ccccc1
NPC165215	LKUBLENFVRHTGX-CYUUQNCZSA-N	n.a.	n.a.	n.a.	222.2	-4.396	3.445	3.288	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)13(3)8-9-15(12,14)10-11(13)16/h11,16H,5-10H2,1-4H3/t11-,13-,14-,15+/m0/s1	LKUBLENFVRHTGX-CYUUQNCZSA-N	CC1(C)CCC[C@@]2(C)[C@@]3(C)CC[C@@]12C[C@@H]3O
NPC165218	Moluccensin J	n.a.	CHEMBL1087404	46184329	526.22	-4.612	1.652	2.868	9.0	1.0	129.34	6.0	6.0	InChI=1S/C29H34O9/c1-14(30)37-25-22-23(33)21-16(28(4)18(11-19(31)35-5)27(25,3)13-29(22,28)34)6-8-26(2)17(21)10-20(32)38-24(26)15-7-9-36-12-15/h7,9,12,16,18,22,24-25,34H,6,8,10-11,13H2,1-5H3/t16-,18-,22-,24-,25+,26+,27-,28+,29-/m0/s1	LSBZEHLCUALPOF-GBPDNJNKSA-N	CC(=O)O[C@@H]1[C@@H]2C(=O)C3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@]1(C)C[C@]23O
NPC165219	XIMYPIWCALSSQZ-QWIQOESASA-N	n.a.	n.a.	n.a.	376.14	-0.699	-1.349	-1.693	10.0	7.0	169.3	7.0	2.0	InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11-,12-,13+,14-,15-,16+/m1/s1	XIMYPIWCALSSQZ-QWIQOESASA-N	COc1cc(ccc1O)[C@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC165224	GLDNTNLVJDTUEO-ZHWUXZEVSA-N	n.a.	n.a.	11968927	375.2	-3.39	2.378	2.672	6.0	5.0	113.78	5.0	3.0	InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)39(66)37(64)29(18-55)75-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-27(59)35(62)26(58)19-71-44-40(67)38(65)36(63)28(17-54)74-44/h7-8,23,26-46,54-69H,9-22H2,1-6H3/t23-,26?,27?,28+,29+,30?,31?,32+,33-,34+,35?,36+,37+,38-,39-,40+,41+,42+,43+,44+,45-,46-,48-,49-,50-,51+,52+,53+/m0/s1	GLDNTNLVJDTUEO-ZHWUXZEVSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C=CC2=C4C[C@](C)(CC[C@]4(CO)[C@@H](C[C@@]32C)O)C(=O)OCC(C(C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O)[C@]1(C)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC16523	QAYDNOZSJGIPSH-BFVFCVPPSA-N	n.a.	n.a.	n.a.	704.17	-3.652	1.558	3.346	15.0	10.0	264.13	8.0	6.0	InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+/t23-,25-,29-,33+,34-,35+/m0/s1	QAYDNOZSJGIPSH-BFVFCVPPSA-N	c1cc(ccc1/C=C/C(=O)c1c(c(c(c(c1O)Oc1ccc(cc1)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC165234	[(3S,8S,9R,10R,12R,13S,14R,17S)-17-Acetyl-8,14,17-Trihydroxy-3-[5-[5-[5-(5-Hydroxy-4-Methoxy-6-Methyloxan-2-Yl)Oxy-4-Methoxy-6-Methyloxan-2-Yl]Oxy-4-Methoxy-6-Methyloxan-2-Yl]Oxy-4-Methoxy-6-Methyloxan-2-Yl]Oxy-10,13-Dimethyl-1,2,3,4,7,9,11,12,15,16-Decahydrocyclopenta[A]Phenanthren-12-Yl] (E)-3-Phenylprop-2-Enoate	[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate	CHEMBL1982456	5469232	1086.58	-4.769	3.155	3.225	19.0	4.0	235.05	17.0	9.0	InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31?,32?,33?,34?,38-,39?,40?,41?,42?,43+,44+,46?,47?,48?,49?,50?,51?,52?,53?,54-,55+,56+,57-,58+/m0/s1	WXYGKQHQSYONAN-NVRSCGFLSA-N	COC1CC(O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)O)C
NPC165240	BILSMHBWRCOPGJ-ICUJYLCSSA-N	n.a.	n.a.	n.a.	434.16	-3.888	0.367	0.769	9.0	3.0	131.75	2.0	6.0	InChI=1S/C22H26O9/c1-8-6-20-15-14-12(7-19(15,4)26)29-18(25)21(14,20)13(28-10(3)23)5-11-9(2)17(24)30-16(11)22(8,27)31-20/h6,11-17,24,26-27H,2,5,7H2,1,3-4H3/t11-,12-,13+,14-,15-,16-,17-,19-,20-,21+,22-/m1/s1	BILSMHBWRCOPGJ-ICUJYLCSSA-N	CC1=C[C@@]23[C@@H]4[C@H]5[C@@H](C[C@@]4(C)O)OC(=O)[C@@]25[C@H](C[C@@H]2C(=C)[C@H](O)O[C@H]2[C@]1(O)O3)OC(=O)C
NPC165241	LPEDNRNKVNWFPU-SNAWJCMRSA-N	n.a.	n.a.	n.a.	248.14	-4.261	3.714	3.51	3.0	0.0	35.53	7.0	1.0	InChI=1S/C15H20O3/c1-12(2)11-15(16)18-10-4-5-13-6-8-14(17-3)9-7-13/h4-9,12H,10-11H2,1-3H3/b5-4+	LPEDNRNKVNWFPU-SNAWJCMRSA-N	CC(C)CC(=O)OC/C=C/c1ccc(cc1)OC
NPC16525	NHUSVJTYMHDUAP-LBPRGKRZSA-N	n.a.	n.a.	10683611	272.14	-3.905	3.32	3.594	3.0	1.0	38.69	5.0	2.0	InChI=1S/C17H20O3/c1-12(18)17(13-4-8-15(19-2)9-5-13)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3/t12-/m0/s1	NHUSVJTYMHDUAP-LBPRGKRZSA-N	C[C@@H](C(c1ccc(cc1)OC)c1ccc(cc1)OC)O
NPC165256	ZTIZEXUIEBLYBL-UHFFFAOYSA-N	n.a.	n.a.	53395135	1400.61	-3.098	-0.166	-0.678	34.0	19.0	538.5	18.0	11.0	InChI=1S/C27H34O11/c1-32-18-7-4-13(8-20(18)34-3)25-16-11-36-26(17(16)12-35-25)15-6-5-14(9-19(15)33-2)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,16-17,21-31H,10-12H2,1-3H3	ZTIZEXUIEBLYBL-UHFFFAOYSA-N	COc1ccc(cc1OC)C1C2COC(c3ccc(cc3OC)OC3C(C(C(C(CO)O3)O)O)O)C2CO1
NPC165257	2-Methoxyjuglone	5-hydroxy-2-methoxynaphthalene-1,4-dione	CHEMBL480099	10104346	204.04	-2.881	1.584	1.787	4.0	1.0	63.6	1.0	2.0	InChI=1S/C11H8O4/c1-15-9-5-8(13)10-6(11(9)14)3-2-4-7(10)12/h2-5,12H,1H3	GATGZQSBJAZYRT-UHFFFAOYSA-N	COC1=CC(=O)c2c(cccc2O)C1=O
NPC165259	CIVCQYDDPJMQNP-UHFFFAOYSA-N	n.a.	n.a.	n.a.	242.13	-2.917	2.16	1.396	6.0	4.0	87.35	1.0	3.0	InChI=1S/C12H14N6/c1-6-4-5-7-9(17-12(14-7)18(2)3)10-8(6)15-11(13)16-10/h4-5H,1-3H3,(H3,13,15,16)	CIVCQYDDPJMQNP-UHFFFAOYSA-N	Cc1ccc2-c(c3c1[nH]c(=N)[nH]3)nc(n2)N(C)C
NPC165260	Orthosiphonone C	[(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-9-acetyloxy-7-ethenyl-2,4,8a-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] benzoate	CHEMBL464115	11226314	528.24	-4.218	1.527	2.616	9.0	3.0	147.43	6.0	4.0	InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(37-15(2)30)29(21,36)25(27)35)26(3,4)22(32)20(23(28)33)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1	HJGHLDCCNKXCAO-SKLQCFIISA-N	C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](C1(C)C)O
NPC165266	KBVKYXGJABWIOL-AITSTBGFSA-N	n.a.	n.a.	101352486	880.13	-2.874	1.005	2.724	23.0	15.0	408.65	13.0	6.0	InChI=1S/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2/t26-,33-,35+,36+,37+/m1/s1	KBVKYXGJABWIOL-AITSTBGFSA-N	c1cc(c(cc1C(=O)c1c(cc(c(c1O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O)O
NPC165273	ZDIPZSHKEZTSRZ-UHFFFAOYSA-N	n.a.	n.a.	14630663	454.18	-3.815	3.912	5.679	5.0	4.0	90.15	5.0	5.0	InChI=1S/C29H26O5/c1-34-28-16-27(33)25(13-18-4-9-22(31)10-5-18)23-11-6-19-15-26(32)20(14-24(19)29(23)28)12-17-2-7-21(30)8-3-17/h2-5,7-10,14-16,30-33H,6,11-13H2,1H3	ZDIPZSHKEZTSRZ-UHFFFAOYSA-N	COc1cc(c(Cc2ccc(cc2)O)c2CCc3cc(c(Cc4ccc(cc4)O)cc3-c12)O)O
NPC165284	YZXWSBRWYZQJGX-CBWWIGPDSA-N	n.a.	n.a.	101572208	954.52	-3.909	3.567	3.698	18.0	8.0	269.82	9.0	9.0	InChI=1S/C49H78O18/c1-20-29(50)31(52)33(54)40(61-20)65-36-35(56)37(39(57)60-10)66-42(38(36)67-41-34(55)32(53)30(51)21(2)62-41)64-26-14-15-46(7)24(44(26,3)4)13-16-48(9)25(46)12-11-22-27-28(45(5,6)59)23-19-49(27,43(58)63-23)18-17-47(22,48)8/h20-38,40-42,50-56,59H,11-19H2,1-10H3/t20-,21-,22+,23-,24-,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,40-,41-,42+,46-,47+,48+,49+/m0/s1	YZXWSBRWYZQJGX-CBWWIGPDSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](C(=O)OC)O[C@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H]([C@@H]5C[C@@]4(CC[C@@]32C)C(=O)O5)C(C)(C)O)C1(C)C)O)O)O)O
NPC165286	ZVWXZFYWLABNOW-DFCKSCQKSA-N	n.a.	n.a.	86577759	290.26	-4.762	4.081	4.728	1.0	1.0	20.23	1.0	1.0	InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12-,19-11-/t20-/m1/s1	ZVWXZFYWLABNOW-DFCKSCQKSA-N	CC(C)[C@]1(C/C=C(/C)\CC/C=C(\C)/CC/C=C(/C)\CC1)O
NPC165287	Austricin	(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione	CHEMBL1623213	6713966	262.12	-2.916	1.162	0.853	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1	YMUOZXZDDBRJEP-XUNJKSNWSA-N	CC1=C2C(=O)C=C(C)[C@@H]2[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](C1)O
NPC165290	FEJTUHSIRAJLOJ-UHFFFAOYSA-O	n.a.	n.a.	101257318	442.18	-3.102	3.824	5.15	5.0	5.0	101.15	7.0	4.0	InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18)/p+1	FEJTUHSIRAJLOJ-UHFFFAOYSA-O	CC1=CC(=O)C2=C(C(=O)O)N3CCCC[NH+]3C2=C1
NPC165302	VXXKDWBEVHGANN-YYMOATHLSA-N	n.a.	n.a.	102021737	360.14	-0.937	-0.835	-0.682	9.0	6.0	149.07	7.0	2.0	InChI=1S/C16H24O9/c1-23-11-5-10(3-2-8(11)4-9(19)6-17)24-16-15(22)14(21)13(20)12(7-18)25-16/h2-3,5,9,12-22H,4,6-7H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1	VXXKDWBEVHGANN-YYMOATHLSA-N	COc1cc(ccc1C[C@H](CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC165317	MPQORNIUTLCOCZ-GCJYRNIXSA-N	n.a.	n.a.	21769824	396.14	-2.789	-0.153	0.776	9.0	5.0	149.82	1.0	5.0	InChI=1S/C19H24O9/c1-7-4-9(20)28-14(7)16(2)5-8-18-6-26-17(3,12(22)10(21)11(16)18)19(18,25)13(23)15(24)27-8/h4,8,10-14,21-23,25H,5-6H2,1-3H3/t8-,10-,11-,12+,13+,14-,16+,17-,18-,19-/m1/s1	MPQORNIUTLCOCZ-GCJYRNIXSA-N	CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@@H]2[C@]34CO[C@](C)([C@H]([C@@H]([C@H]13)O)O)[C@@]4([C@H](C(=O)O2)O)O
NPC165319	MLIBGOFSXXWRIY-UHFFFAOYSA-N	n.a.	n.a.	69714	166.06	-1.948	1.802	2.165	3.0	1.0	46.53	2.0	1.0	InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3	MLIBGOFSXXWRIY-UHFFFAOYSA-N	CC(=O)c1cc(ccc1O)OC
NPC165320	YDXQPTHHAPCTPP-WAYWQWQTSA-N	n.a.	n.a.	5364519	128.12	-2.489	1.486	1.468	1.0	1.0	20.23	5.0	0.0	InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5-	YDXQPTHHAPCTPP-WAYWQWQTSA-N	CCCC/C=C\CCO
NPC165340	CJUQCEZPMNQPIV-CGRSDTJUSA-N	n.a.	n.a.	91699070	208.09	0.506	-1.554	-1.421	6.0	3.0	88.38	3.0	1.0	InChI=1S/C8H16O6/c1-12-3-4-5(9)6(10)7(13-2)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7-,8?/m0/s1	CJUQCEZPMNQPIV-CGRSDTJUSA-N	COC[C@H]1[C@@H]([C@@H]([C@@H](C(O)O1)OC)O)O
NPC165349	(R)-[(2R,5R)-5-Ethyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-(6-Methoxyquinolin-4-Yl)Methanol	(R)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol	CHEMBL2355802	45479755	326.2	-3.004	2.724	3.063	4.0	1.0	45.59	4.0	5.0	InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19+,20+/m0/s1	LJOQGZACKSYWCH-DMHQBCLBSA-N	CC[C@H]1CN2CCC1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
NPC165357	DTMJARJUCFBMFR-UHFFFAOYSA-N	n.a.	n.a.	195342	778.41	-3.334	2.376	3.027	14.0	7.0	229.74	6.0	7.0	InChI=1S/C41H62O14/c1-36(2)23-8-11-41(7)31(21(42)16-19-20-17-38(4,35(50)51)13-12-37(20,3)14-15-40(19,41)6)39(23,5)10-9-24(36)53-34-30(27(46)26(45)29(54-34)32(48)49)55-33-28(47)25(44)22(43)18-52-33/h16,20,22-31,33-34,43-47H,8-15,17-18H2,1-7H3,(H,48,49)(H,50,51)	DTMJARJUCFBMFR-UHFFFAOYSA-N	CC1(C)C2CCC3(C)C(C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)C2(C)CCC1OC1C(C(C(C(C(=O)O)O1)O)O)OC1C(C(C(CO1)O)O)O
NPC165367	YMACEWFCLOFSBZ-ATWREIRWSA-N	n.a.	n.a.	10865594	766.45	-4.152	3.573	3.604	13.0	7.0	196.99	6.0	8.0	InChI=1S/C41H66O13/c1-20(2)14-21-15-39(7,48)33-22-8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,6)40(22)18-41(33,54-21)50-19-40)52-34-31(47)32(23(43)17-49-34)53-35-30(46)29(45)28(44)24(16-42)51-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,35-,37-,38+,39-,40-,41-/m0/s1	YMACEWFCLOFSBZ-ATWREIRWSA-N	CC(=C[C@H]1C[C@@](C)([C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]43C[C@]2(OC4)O1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC16537	RCRMDJPRYXRQQD-UHFFFAOYSA-N	n.a.	n.a.	71455118	268.11	-4.368	2.949	3.406	3.0	1.0	54.37	0.0	3.0	InChI=1S/C17H16O3/c1-9-6-10-4-5-13-12(11(10)7-14(9)18)8-15(19)16(20)17(13,2)3/h4-8,18-19H,1-3H3	RCRMDJPRYXRQQD-UHFFFAOYSA-N	Cc1cc2ccc3c(C=C(C(=O)C3(C)C)O)c2cc1O
NPC165370	Nicotinyl Alcohol	pyridin-3-ylmethanol	CHEMBL1235535	7510	109.05	0.827	0.121	-0.052	2.0	1.0	33.12	1.0	1.0	InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2	MVQVNTPHUGQQHK-UHFFFAOYSA-N	OCc1cccnc1
NPC165375	Threo-1-C-Syringyl-Glycerol	(1R,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol	CHEMBL3400304	14237630	244.09	-0.531	-0.472	-0.645	6.0	4.0	99.38	5.0	1.0	InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10-/m1/s1	GIZSHQYTTBQKOQ-GMSGAONNSA-N	COc1cc(cc(c1O)OC)[C@H]([C@@H](CO)O)O
NPC165384	OLAJHZSASFEBCD-RSABJPLESA-N	n.a.	n.a.	n.a.	284.09	-1.602	-0.153	-0.224	7.0	3.0	109.36	5.0	2.0	InChI=1S/C13H16O7/c1-18-13-11(17)9(12(20-13)10(16)6-15)4-7-2-3-8(5-14)19-7/h2-4,10,12-16H,5-6H2,1H3/b9-4+/t10-,12-,13+/m1/s1	OLAJHZSASFEBCD-RSABJPLESA-N	CO[C@@H]1C(=O)/C(=C\c2ccc(CO)o2)/[C@H]([C@@H](CO)O)O1
NPC165386	1,2,3-Trimethoxy-5-Methylbenzene	1,2,3-trimethoxy-5-methylbenzene	CHEMBL156710	80922	182.09	-2.214	2.297	1.948	3.0	0.0	27.69	3.0	1.0	InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3	KCIZTNZGSBSSRM-UHFFFAOYSA-N	Cc1cc(c(c(c1)OC)OC)OC
NPC165389	Pterolinus L	(E)-3-(2,5-dihydroxy-4-methoxyphenyl)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one	CHEMBL1829657	53388318	316.09	-3.39	2.784	2.507	6.0	3.0	96.22	5.0	2.0	InChI=1S/C17H16O6/c1-22-16-6-4-10(7-14(16)20)12(18)5-3-11-8-15(21)17(23-2)9-13(11)19/h3-9,19-21H,1-2H3/b5-3+	LHLLBACWHOWRGG-HWKANZROSA-N	COc1ccc(cc1O)C(=O)/C=C/c1cc(c(cc1O)OC)O
NPC16539	VXOZCESVZIRHCJ-VVBAYNKBSA-N	n.a.	n.a.	n.a.	174.07	-3.13	1.819	2.768	2.0	0.0	26.3	2.0	0.0	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7-/t19-,20-,21-,22+,23+,24+,25+,26+,27-,28+/m0/s1	VXOZCESVZIRHCJ-VVBAYNKBSA-N	CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@]43C=C[C@@]21OO4)O
NPC165392	SXMYOGGQDRXLAN-DAXSKMNVSA-N	n.a.	n.a.	10887860	112.09	-2.106	2.313	2.316	1.0	0.0	17.07	2.0	0.0	InChI=1S/C7H12O/c1-6(2)4-7(3)5-8/h4-6H,1-3H3/b7-4-	SXMYOGGQDRXLAN-DAXSKMNVSA-N	CC(C)/C=C(/C)\C=O
NPC165395	FSMUFRLDCALYEU-ZOCZFRKYSA-N	n.a.	n.a.	n.a.	355.14	-1.846	1.503	-0.976	6.0	0.0	59.98	2.0	5.0	InChI=1S/C20H21NO5/c1-21(22)15-5-12-7-19-20(26-10-25-19)9-14(12)16(21)4-11-6-17(23-2)18(24-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-,21+/m1/s1	FSMUFRLDCALYEU-ZOCZFRKYSA-N	C[N@]1(=O)[C@@H]2Cc3cc4c(cc3[C@H]1Cc1cc(c(cc21)OC)OC)OCO4
NPC165396	Acetic Acid (1S,4S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-Dimethylamino-Ethyl)-2-(S)-Hydroxy-10,13-Dimethyl-3-((E)-2-Methyl-But-2-Enoylamino)-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester	[(2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate	CHEMBL421920	15043264	502.38	-3.938	4.308	3.845	6.0	2.0	78.87	7.0	4.0	InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18-,20-,21+,22-,23-,24-,25-,26-,27+,29+,30+/m0/s1	QDWARQARJPJBNM-MZHFMOSXSA-N	C/C=C(\C)/C(=N[C@H]1[C@H](C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@H]2[C@H]1OC(=O)C)[C@H](C)N(C)C)O)O
NPC165402	YMHFBUOKLSWOQF-UHFFFAOYSA-N	n.a.	n.a.	605434	369.12	-3.269	2.33	1.901	7.0	1.0	69.62	1.0	6.0	InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3	YMHFBUOKLSWOQF-UHFFFAOYSA-N	CN1CCc2cc3c(cc2C1C1c2ccc4c(c2C(O)O1)OCO4)OCO3
NPC165405	Cumingianoside D	n.a.	CHEMBL510039	10327541	720.44	-4.179	3.432	3.625	11.0	5.0	172.21	12.0	6.0	InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,35-,37+,38-,39+,40+/m0/s1	PVMHLUQSCKSBOW-AJQNEZDESA-N	C=C(C)[C@H]([C@@H](C[C@H](C)[C@@H]1CC[C@@]23C[C@]13CC[C@@H]1[C@@]3(C)CC[C@H](C(C)(C)[C@@H]3C[C@H]([C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O)OC(=O)C)O)O
NPC165408	BXGWTBXBAOBIBE-OPEXITSUSA-N	n.a.	n.a.	9924324	346.14	-3.196	1.033	1.572	6.0	1.0	89.9	3.0	3.0	InChI=1S/C19H22O6/c1-8(2)17(21)24-13-6-9(3)15-12(20)7-10(4)19(15,23)16-14(13)11(5)18(22)25-16/h10,13-14,16,23H,1,5-7H2,2-4H3/t10-,13+,14-,16+,19-/m1/s1	BXGWTBXBAOBIBE-OPEXITSUSA-N	C=C(C)C(=O)O[C@H]1CC(=C2C(=O)C[C@@H](C)[C@@]2([C@@H]2[C@@H]1C(=C)C(=O)O2)O)C
NPC165410	RPYHJEFMMXMMHG-TUMYEXKASA-N	n.a.	n.a.	n.a.	1064.54	-2.823	0.814	0.676	23.0	14.0	366.29	15.0	9.0	InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51+/m1/s1	RPYHJEFMMXMMHG-TUMYEXKASA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC165411	ZBCOUNJINMQRJC-VXQRCUHJSA-N	n.a.	n.a.	21577380	350.21	-3.726	2.115	2.249	5.0	4.0	90.15	0.0	6.0	InChI=1S/C20H30O5/c1-10-11-8-19(15(10)22)13(7-12(11)21)18-6-4-5-17(2,3)14(18)16(23)20(19,24)25-9-18/h11-16,21-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m1/s1	ZBCOUNJINMQRJC-VXQRCUHJSA-N	C=C1[C@H]2C[C@]3([C@@H](C[C@@H]2O)[C@@]24CCCC(C)(C)[C@H]4[C@@H]([C@@]3(O)OC2)O)[C@@H]1O
NPC165418	DJCYVGGVILUPNY-MTVVJKOXSA-N	n.a.	n.a.	10684294	282.15	-3.031	1.225	1.655	5.0	1.0	72.83	1.0	4.0	InChI=1S/C15H22O5/c1-7(2)15-10(17)6-14(4,19-20-15)12-9(16)5-8(3)11(12)13(15)18/h7-8,10,13,17-18H,5-6H2,1-4H3/t8-,10+,13-,14-,15+/m1/s1	DJCYVGGVILUPNY-MTVVJKOXSA-N	CC(C)[C@]12[C@H](C[C@](C)(C3=C([C@H](C)CC3=O)[C@H]1O)OO2)O
NPC165426	SPLIJUQASWTCRI-KZOHNSNHSA-N	n.a.	n.a.	23642607	470.03	-1.705	0.081	-0.226	9.0	3.0	135.45	0.0	7.0	InChI=1S/C18H18N2O7S3/c21-6-1-7-11(23)8-4(6)2-18(30-29-7)16(27)19-9-5-3-17(19,15(26)20(8)18)28-14(10(5)22)13(25)12(9)24/h4-5,7-9,11-14,23-25H,1-3H2/t4-,5+,7+,8-,9-,11-,12+,13+,14+,17+,18+/m0/s1	SPLIJUQASWTCRI-KZOHNSNHSA-N	C1C(=O)[C@@H]2C[C@@]34C(=O)N5[C@H]6[C@H]7C[C@]5(C(=O)N3[C@@H]2[C@H]([C@@H]1SS4)O)S[C@H](C7=O)[C@@H]([C@@H]6O)O
NPC165435	RSWGJHLUYNHPMX-RMGPQRKISA-M	n.a.	n.a.	n.a.	302.22	-4.083	3.518	4.243	2.0	1.0	37.3	2.0	3.0	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1	RSWGJHLUYNHPMX-RMGPQRKISA-M	CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1
NPC165439	Pregna-5,16-Dien-3Beta-Ol-20-One3-O-Alpha-L-Rhamnopyranosyl-(1->2)-[Alpha-L-Rhamnopyranosyl-(1->4)]-Beta-D-Glucopyranoside	1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone	CHEMBL504581	21582652	768.39	-3.583	1.203	1.991	15.0	8.0	234.29	8.0	7.0	InChI=1S/C39H60O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,8,17-18,20-21,23-37,40,42-48H,7,9-15H2,1-5H3/t17-,18-,20-,21-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+/m0/s1	OTJIOMRYLVVIJV-IZAVPGAWSA-N	CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC165440	NAEWXXDGBKTIMN-QHDZSFFESA-N	n.a.	n.a.	16211932	493.28	-4.119	3.125	3.084	6.0	3.0	95.86	4.0	4.0	InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+/t18-,19+,23?,24-,25+,26?,27+,29-,30+/m0/s1	NAEWXXDGBKTIMN-QHDZSFFESA-N	C[C@H]1C/C=C/C2[C@@H](C(=C)[C@@H](C)C3[C@H](Cc4ccccc4)N=C([C@@]23[C@@H](/C=C/[C@@](C)(C1)O)OC(=O)C)O)O
NPC165441	LGJLRIJXTPDFNB-DVOFNPEISA-N	n.a.	n.a.	21595545	296.19	-2.462	2.86	2.944	3.0	2.0	39.26	2.0	4.0	InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/b13-2+/t14-,18-/m0/s1	LGJLRIJXTPDFNB-DVOFNPEISA-N	C/C=C/1\CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1CCO
NPC165456	Broussonol B	3,5-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one	CHEMBL457086	10320815	436.15	-3.252	3.61	5.429	7.0	3.0	109.36	1.0	5.0	InChI=1S/C25H24O7/c1-11-25(4,5)18-16(30-11)10-14(26)17-19(28)20(29)22(31-23(17)18)13-8-12-6-7-24(2,3)32-21(12)15(27)9-13/h6-11,26-27,29H,1-5H3	WYEJSRSJEMZHNA-UHFFFAOYSA-N	CC1C(C)(C)c2c(cc(c3c(=O)c(c(c4cc5C=CC(C)(C)Oc5c(c4)O)oc23)O)O)O1
NPC165458	SSBBDAORPHDCOF-RQTOPLSVSA-N	n.a.	n.a.	102074150	429.25	-4.053	2.526	3.017	6.0	1.0	76.07	5.0	6.0	InChI=1S/C25H35NO5/c1-14-11-26-12-17-6-4-16-5-7-18-19(22(28)30-3)10-24(21(16)18)23(17,13-31-15(2)27)9-8-20(14)25(24,26)29/h14,17-20,29H,4-13H2,1-3H3/t14-,17+,18-,19-,20+,23-,24?,25-/m1/s1	SSBBDAORPHDCOF-RQTOPLSVSA-N	C[C@@H]1CN2C[C@@H]3CCC4=C5[C@H](CC4)[C@@H](CC45[C@]3(CC[C@@H]1[C@]24O)COC(=O)C)C(=O)OC
NPC165462	UNWCWBJEKCTIML-JSNMRZPZSA-N	n.a.	n.a.	n.a.	416.15	-4.096	2.819	2.316	8.0	1.0	92.68	7.0	4.0	InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20-/m1/s1	UNWCWBJEKCTIML-JSNMRZPZSA-N	COc1cc(cc(c1OC)OC)[C@H]([C@H]1[C@H](Cc2ccc3c(c2)OCO3)COC1=O)O
NPC165464	SBQBKTSYEKPBJF-UHFFFAOYSA-N	n.a.	n.a.	5319439	354.15	-3.951	4.262	4.628	5.0	2.0	68.15	2.0	4.0	InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3	SBQBKTSYEKPBJF-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc3CC(COc23)c2ccc(c(c2O)OC)O)O1
NPC165473	AWLJZFUREZNLGG-OHQMOIPISA-N	n.a.	n.a.	5320111	370.11	-4.496	3.045	2.526	7.0	1.0	75.61	2.0	6.0	InChI=1S/C20H18O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-21H,7-9H2/t12?,17?,18?,19?,20-/m1/s1	AWLJZFUREZNLGG-OHQMOIPISA-N	c1cc2c(cc1C1C3COC(c4ccc5c(c4)OCO5)C3[C@H](O)O1)OCO2
NPC165476	GTXGAFVOCLTKJL-CBJDEKPLSA-N	n.a.	n.a.	n.a.	316.24	-4.653	4.507	5.446	2.0	1.0	33.37	13.0	1.0	InChI=1S/C21H32O2/c1-2-3-11-15-20(22)16-12-9-7-5-4-6-8-10-13-17-21-18-14-19-23-21/h3,7,9,11-12,14,16,18-20,22H,2,4-6,8,10,13,15,17H2,1H3/b9-7+,11-3+,16-12+/t20-/m0/s1	GTXGAFVOCLTKJL-CBJDEKPLSA-N	CC/C=C/C[C@@H](/C=C/C=C/CCCCCCCc1ccco1)O
NPC165483	3-(3,4-Dihydroxy-Phenyl)-3-[(2R,3R)-2-(3,4-Dihydroxy-Phenyl)-3,5,7-Trihydroxy-Chroman-8-Yl]-Propionic Acid Methyl Ester	methyl (3R)-3-(3,4-dihydroxyphenyl)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]propanoate	CHEMBL2304274	11755072	484.14	-3.861	1.258	1.787	10.0	7.0	177.14	6.0	4.0	InChI=1S/C25H24O10/c1-34-22(33)9-13(11-2-4-15(26)18(29)6-11)23-20(31)10-17(28)14-8-21(32)24(35-25(14)23)12-3-5-16(27)19(30)7-12/h2-7,10,13,21,24,26-32H,8-9H2,1H3/t13-,21-,24-/m1/s1	QNAHIWNQXWCADO-KTICBNGHSA-N	COC(=O)C[C@H](c1ccc(c(c1)O)O)c1c(cc(c2C[C@H]([C@@H](c3ccc(c(c3)O)O)Oc12)O)O)O
NPC165501	DAIIZVGCRDFTIV-LEBHWRMHSA-N	n.a.	n.a.	n.a.	320.24	-4.298	3.558	3.468	3.0	2.0	57.53	1.0	4.0	InChI=1S/C30H26O12/c1-14-24(36)28(41-22(35)11-4-15-2-7-17(31)8-3-15)26(38)30(39-14)42-29-25(37)23-20(34)12-19(33)13-21(23)40-27(29)16-5-9-18(32)10-6-16/h2-14,24,26,28,30-34,36,38H,1H3/t14-,24-,26+,28+,30-/m0/s1	DAIIZVGCRDFTIV-LEBHWRMHSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)OC(=O)C=Cc1ccc(cc1)O)O
NPC16551	NGPBIRAXWXZMOD-UHFFFAOYSA-N	n.a.	n.a.	10524567	413.99	-5.122	4.385	5.527	3.0	0.0	27.05	6.0	3.0	InChI=1S/C25H28O4/c1-24(2)9-7-16-11-15(5-6-20(16)28-24)21-13-19(26)18-12-17-8-10-25(3,4)29-22(17)14-23(18)27-21/h5-6,11-12,14,21H,7-10,13H2,1-4H3	NGPBIRAXWXZMOD-UHFFFAOYSA-N	CC1(C)CCc2cc(ccc2O1)C1CC(=O)c2cc3CCC(C)(C)Oc3cc2O1
NPC165516	WAULTDWQPCNZBI-FMOMLNHOSA-N	n.a.	n.a.	n.a.	405.22	-3.316	3.287	3.083	7.0	2.0	84.53	4.0	5.0	InChI=1S/C22H31NO6/c1-5-14(24)13-7-8-15-17-16-11(2)19(20-18(26-4)12(3)21(25)27-20)29-22(16,28-15)9-6-10-23(13)17/h11,13-17,24H,5-10H2,1-4H3/b20-19+/t11-,13+,14+,15+,16+,17-,22+/m0/s1	WAULTDWQPCNZBI-FMOMLNHOSA-N	CC[C@H]([C@H]1CC[C@@H]2[C@H]3[C@H]4[C@H](C)/C(=C\5/C(=C(C)C(=O)O5)OC)/O[C@@]4(CCCN13)O2)O
NPC165519	OVQGHLVSAXKUJP-WSLVUKPESA-N	n.a.	n.a.	n.a.	364.19	-3.986	2.042	2.68	6.0	1.0	85.36	4.0	3.0	InChI=1S/C20H28O6/c1-6-10(2)18(22)24-15-11(3)8-7-9-20(5)17(26-20)16-13(14(15)21)12(4)19(23)25-16/h8,10,13-17,21H,4,6-7,9H2,1-3,5H3/b11-8+/t10-,13+,14-,15-,16-,17-,20+/m1/s1	OVQGHLVSAXKUJP-WSLVUKPESA-N	CC[C@@H](C)C(=O)O[C@@H]1/C(=C/CC[C@@]2(C)[C@@H]([C@H]3[C@@H](C(=C)C(=O)O3)[C@H]1O)O2)/C
NPC165525	SQIFACVGCPWBQZ-UHFFFAOYSA-N	n.a.	n.a.	81722	154.14	-1.249	2.165	2.009	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h9,11H,1,4-7H2,2-3H3	SQIFACVGCPWBQZ-UHFFFAOYSA-N	C=C1CCC(CC1)C(C)(C)O
NPC165528	Vernolepin	(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione	CHEMBL290210	442322	276.1	-2.462	0.842	0.499	5.0	1.0	72.83	1.0	3.0	InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1	IFYQXAXVZGMFNW-MVIRXUPPSA-N	C=C[C@]12COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2
NPC165536	DMBACTHBBJOGIN-DVFSKWCBSA-N	n.a.	n.a.	n.a.	486.37	-3.938	4.216	5.417	4.0	2.0	66.76	7.0	4.0	InChI=1S/C31H50O4/c1-19(2)24(32)11-9-20(27(34)35-8)21-13-17-31(7)23-10-12-25-28(3,4)26(33)15-16-29(25,5)22(23)14-18-30(21,31)6/h20-21,24-26,32-33H,1,9-18H2,2-8H3/t20-,21-,24-,25-,26+,29+,30-,31+/m0/s1	DMBACTHBBJOGIN-DVFSKWCBSA-N	C=C(C)[C@H](CC[C@@H]([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](C(C)(C)[C@@H]1CC3)O)C(=O)OC)O
NPC165549	Deguelin	n.a.	CHEMBL393417	107935	394.14	-4.59	4.055	4.573	6.0	0.0	63.22	2.0	5.0	InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1	ORDAZKGHSNRHTD-UXHICEINSA-N	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C
NPC16555	XGUPKUAHHYHICP-DFBRQZRPSA-N	n.a.	n.a.	n.a.	800.49	-3.063	2.693	2.629	14.0	10.0	239.22	10.0	6.0	InChI=1S/C42H72O14/c1-19(2)22(43)11-15-42(9,56-37-34(51)32(49)30(47)25(55-37)18-53-36-33(50)31(48)29(46)20(3)54-36)21-10-13-41(8)28(21)23(44)16-27-39(6)17-24(45)35(52)38(4,5)26(39)12-14-40(27,41)7/h20-37,43-52H,1,10-18H2,2-9H3/t20-,21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1	XGUPKUAHHYHICP-DFBRQZRPSA-N	C=C(C)[C@H](CC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)O
NPC165550	LDBQEVDAHSVWKL-UHFFFAOYSA-N	n.a.	n.a.	130632	164.08	-2.897	2.626	2.646	2.0	0.0	30.21	2.0	1.0	InChI=1S/C22H24O4/c1-12(2)14-10-15-16(21(26-6)20(14)25-5)9-13-7-8-19(24)22(3,4)17(13)11-18(15)23/h7-12H,1-6H3	LDBQEVDAHSVWKL-UHFFFAOYSA-N	CC(C)c1cc2c(cc3C=CC(=O)C(C)(C)c3cc2=O)c(c1OC)OC
NPC165556	Methyl 2,2-Dimethylchromene-6-Carboxylate	methyl 2,2-dimethylchromene-6-carboxylate	CHEMBL489132	5316881	218.09	-4.413	3.972	3.612	3.0	0.0	35.53	2.0	2.0	InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3	BVQOOKUOYKXECX-UHFFFAOYSA-N	CC1(C)C=Cc2cc(ccc2O1)C(=O)OC
NPC165560	FYRQGGOPSMOHIG-NSJJTREBSA-N	n.a.	n.a.	n.a.	527.91	-4.579	3.64	4.453	4.0	0.0	44.76	4.0	2.0	InChI=1S/C17H23Br3O4/c1-3-14-12(19)8-13(20)15(22-10(2)21)9-17-16(24-14)7-11(23-17)5-4-6-18/h5-6,11-17H,3,7-9H2,1-2H3/t4-,11-,12+,13+,14-,15-,16-,17-/m1/s1	FYRQGGOPSMOHIG-NSJJTREBSA-N	CC[C@@H]1[C@H](C[C@@H]([C@@H](C[C@@H]2[C@@H](C[C@@H](C=C=CBr)O2)O1)OC(=O)C)Br)Br
NPC165578	Taxumairol W	n.a.	CHEMBL509489	10918805	568.25	-3.918	0.462	1.263	12.0	3.0	175.12	9.0	4.0	InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(38-14(3)30)23(34)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1	PQDWVOZKMNDPAX-WIVJNIQDSA-N	CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](OC(=O)C)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C1=C(C)[C@H](C2)O)C(O)(C)C)OC(=O)C)(CO3)OC(=O)C
NPC165581	GGABVSOOPZYWQV-VLVNZMPXSA-N	n.a.	n.a.	71605143	529.2	-4.063	1.904	0.644	11.0	2.0	136.28	3.0	7.0	InChI=1S/C28H27N5O6/c1-15(34)33-24-28(39,17-9-5-7-11-19(17)32(24)25(37)27(33)12-13-27)14-20-22(36)30(3)26(2,38)23-29-18-10-6-4-8-16(18)21(35)31(20)23/h4-11,20,24,38-39H,12-14H2,1-3H3/t20-,24-,26-,28-/m1/s1	GGABVSOOPZYWQV-VLVNZMPXSA-N	CC(=O)N1[C@@H]2[C@@](C[C@@H]3C(=O)N(C)[C@@](C)(c4nc5ccccc5c(=O)n34)O)(c3ccccc3N2C(=O)C21CC2)O
NPC165599	Dichotomine A	1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid	CHEMBL379651	11242284	256.08	-2.682	1.564	1.606	5.0	3.0	86.21	2.0	3.0	InChI=1S/C14H12N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-7,15,17H,1H3,(H,18,19)/t7-/m0/s1	BWIXNBSQYZAAFZ-ZETCQYMHSA-N	C[C@@H](c1nc(cc2c1[nH]c1c2cccc1)C(=O)O)O
NPC1656	BRHDDEIRQPDPMG-UHFFFAOYSA-N	n.a.	n.a.	22310	170.13	-0.777	1.341	1.757	2.0	1.0	29.46	2.0	1.0	InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3	BRHDDEIRQPDPMG-UHFFFAOYSA-N	C=CC1(C)CCC(C(C)(C)O)O1
NPC165608	Jolkinolide B	n.a.	CHEMBL404387	161954	330.18	-5.32	4.427	4.647	4.0	0.0	51.36	0.0	6.0	InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1	SOVOCMGDFRGRKF-MCDHERAVSA-N	CC1=C2[C@@H]3[C@@]4(CC[C@@H]5C(C)(C)CCC[C@@]5(C)[C@@H]4[C@@H]4[C@]2(O4)OC1=O)O3
NPC165616	Laxiflorin P	n.a.	CHEMBL2088263	60154784	346.18	-2.588	1.019	2.01	5.0	1.0	80.67	2.0	5.0	InChI=1S/C20H26O5/c1-10(8-21)11-4-5-13-12(6-11)16(23)17(24)18-19(2,3)15-7-14(22)20(13,18)9-25-15/h8,11-13,15,17-18,24H,1,4-7,9H2,2-3H3/t11-,12-,13-,15-,17-,18-,20-/m1/s1	VAXMIGRMYUFPSH-SWWOWSJHSA-N	C=C(C=O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@@H]1C(C)(C)[C@H]3CC(=O)[C@@]21CO3)O
NPC165620	KEBDNKNVCHQIJU-UHFFFAOYSA-N	n.a.	n.a.	11514	158.13	-2.889	3.696	3.201	2.0	0.0	26.3	5.0	0.0	InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3	KEBDNKNVCHQIJU-UHFFFAOYSA-N	CC(C)CC(=O)OCC(C)C
NPC165630	DJEHHOPRZXJCAP-HDMIJCIJSA-N	n.a.	n.a.	101159738	438.35	-5.811	5.175	6.235	2.0	0.0	34.14	5.0	5.0	InChI=1S/C30H46O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-21,23-24H,1,8-18H2,2-7H3/t20-,21-,23+,24+,27-,28+,29-,30+/m1/s1	DJEHHOPRZXJCAP-HDMIJCIJSA-N	C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C
NPC165632	Linderagalactone E	(4R,4aS,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one	CHEMBL1078133	44254424	280.13	-2.932	0.572	0.878	5.0	2.0	83.83	0.0	3.0	InChI=1S/C15H20O5/c1-7-4-5-9(16)14(3)6-15(19)11(12(17)10(7)14)8(2)13(18)20-15/h4,9-10,12,16-17,19H,5-6H2,1-3H3/t9-,10-,12-,14+,15?/m1/s1	ULOCCNMREXITLK-OQRLSGKASA-N	O=C1OC2(C(=C1C)[C@H](O)[C@@H]1[C@](C2)(C)[C@H](O)CC=C1C)O
NPC165641	NYVMDXPRKJHQJG-HNIRTVMASA-N	n.a.	n.a.	5318146	526.22	-4.7	3.1	3.628	9.0	1.0	129.34	6.0	5.0	InChI=1S/C29H34O9/c1-15(30)37-25-26(2,3)20(12-21(31)35-6)28(5)18-7-9-27(4)19(17(18)13-29(25,34)24(28)33)11-22(32)38-23(27)16-8-10-36-14-16/h8,10-11,14,20,23,25,34H,7,9,12-13H2,1-6H3/t20?,23?,25-,27?,28?,29?/m0/s1	NYVMDXPRKJHQJG-HNIRTVMASA-N	CC(=O)O[C@H]1C(C)(C)C(CC(=O)OC)C2(C)C3=C(CC1(C2=O)O)C1=CC(=O)OC(c2ccoc2)C1(C)CC3
NPC165646	(E)-3-[4-[(2E)-3,7-Dimethylocta-2,6-Dienoxy]-3-Methoxyphenyl]Prop-2-En-1-Ol	(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-en-1-ol	CHEMBL1800815	6439279	316.2	-4.74	3.948	4.585	3.0	1.0	38.69	9.0	1.0	InChI=1S/C20H28O3/c1-16(2)7-5-8-17(3)12-14-23-19-11-10-18(9-6-13-21)15-20(19)22-4/h6-7,9-12,15,21H,5,8,13-14H2,1-4H3/b9-6+,17-12+	UJQXYSRVSXKEES-YIERNNEGSA-N	CC(=CCC/C(=C/COc1ccc(/C=C/CO)cc1OC)/C)C
NPC165651	(+)-Citronellol	(3R)-3,7-dimethyloct-6-en-1-ol	CHEMBL1907993	101977	156.15	-2.877	3.219	3.594	1.0	1.0	20.23	5.0	0.0	InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	OCC[C@@H](CCC=C(C)C)C
NPC165659	HOKIDJSKDBPKTQ-NURSFMCSSA-N	n.a.	n.a.	n.a.	415.1	-1.724	-0.829	-3.24	11.0	5.0	176.33	10.0	2.0	InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14+/m0/s1	HOKIDJSKDBPKTQ-NURSFMCSSA-N	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([C@H]2SC1)N=C(CCC[C@@H](C(=O)O)N)O
NPC165669	UTWFIKRIUUJAFL-FLTUCWPJSA-N	n.a.	n.a.	n.a.	401.18	-2.338	1.23	1.464	7.0	0.0	83.42	5.0	4.0	InChI=1S/C22H27NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8,12-14,18H,6-7,9H2,1-5H3,(H,23,24)/t12-,13-,14+,18-/m0/s1	UTWFIKRIUUJAFL-FLTUCWPJSA-N	CC(=N[C@H]1CCc2cc(c(c(c2C2=C1[C@@H]1[C@H]2C[C@H](C1=O)OC)OC)OC)OC)O
NPC16567	CWKBTNZNPCPAPB-UHFFFAOYSA-N	n.a.	n.a.	5384082	337.1	-5.446	3.174	3.576	6.0	1.0	69.92	1.0	5.0	InChI=1S/C19H15NO5/c1-23-14-3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18(14)21/h2-3,6-8,21H,4-5,9H2,1H3	CWKBTNZNPCPAPB-UHFFFAOYSA-N	COc1ccc2cc3-c4cc5c(cc4CCn3c(=O)c2c1O)OCO5
NPC165683	SQMQSLVVHZAFKJ-FVPACTARSA-N	n.a.	n.a.	11251723	1028.56	-3.863	2.207	2.628	20.0	11.0	313.44	10.0	9.0	InChI=1S/C52H84O20/c1-23-32(55)40(71-42-37(60)35(58)28(22-66-42)69-43-38(61)36(59)34(57)27(20-53)68-43)39(62)44(67-23)72-41-33(56)26(54)21-65-45(41)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h9,23,25-45,53-62H,10-22H2,1-8H3,(H,63,64)/t23-,25-,26-,27+,28+,29?,30?,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1	SQMQSLVVHZAFKJ-FVPACTARSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)C1(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC165686	Cis-Resveratrol-O-Beta-Glucoside	(2S,3R,4S,5S,6R)-2-[4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL476674	16039986	390.13	-2.473	1.299	1.146	8.0	6.0	139.84	5.0	3.0	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1	RUOKEYJFAJITAG-BUFXCDORSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C\c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC165688	ZYTVGXYHWPMUEB-WUOWTSEOSA-N	n.a.	n.a.	46939341	456.34	-4.549	3.914	3.615	5.0	1.0	69.97	4.0	4.0	InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-27(4)19-10-12-28(5)21(18(19)8-9-20(27)26(22)33)15-23(31)25(28)17(3)30(6)7/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32)/t17-,18+,19-,20-,21-,23-,25-,27+,28-/m0/s1	ZYTVGXYHWPMUEB-WUOWTSEOSA-N	CC(=CC(=NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]([C@@H]4[C@H](C)N(C)C)O)[C@@H]3CC[C@H]2C1=O)O)C
NPC165690	PILNVRHVUKUENI-QKWDQXPQSA-N	n.a.	n.a.	102532774	882.55	-1.732	1.961	1.256	21.0	13.0	357.65	32.0	0.0	InChI=1S/C41H74N10O11/c1-12-24(10)34(41(62)50-27(14-21(4)5)37(58)45-19-31(52)46-26(35(43)56)13-20(2)3)51-40(61)30(17-33(54)55)49-39(60)29(16-23(8)9)48-38(59)28(15-22(6)7)47-32(53)18-44-36(57)25(11)42/h20-30,34H,12-19,42H2,1-11H3,(H2,43,56)(H,44,57)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,49,60)(H,50,62)(H,51,61)(H,54,55)/t24-,25-,26-,27-,28-,29-,30-,34-/m0/s1	PILNVRHVUKUENI-QKWDQXPQSA-N	CC[C@H](C)[C@@H](C(=N[C@@H](CC(C)C)C(=NCC(=N[C@@H](CC(C)C)C(=N)O)O)O)O)N=C([C@H](CC(=O)O)N=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N=C(CN=C([C@H](C)N)O)O)O)O)O
NPC165693	GEFVYAVAFUTMCF-UHFFFAOYSA-N	n.a.	n.a.	21814573	295.12	-3.667	3.025	2.867	4.0	1.0	51.58	4.0	3.0	InChI=1S/C18H17NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-8,10-11,20H,9H2,1-2H3	GEFVYAVAFUTMCF-UHFFFAOYSA-N	COc1cc2ccnc(Cc3ccc(cc3)O)c2cc1OC
NPC165695	(-)-Acorenone	(1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one	CHEMBL1814555	12480741	220.18	-3.881	3.941	4.055	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1	HBTHUBMUAHAWBC-YDHLFZDLSA-N	CC(C)[C@@H]1CC[C@H](C)[C@]21CC=C(C)C(=O)C2
NPC165699	FMTMVRQXQWCAJD-MYNFDYRYSA-N	n.a.	n.a.	101037944	372.19	-4.795	3.355	4.081	5.0	0.0	69.67	9.0	2.0	InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-11,16,18-19H,12H2,1-6H3/b8-7+,10-9+,13-11+/t16-,18+,19+/m1/s1	FMTMVRQXQWCAJD-MYNFDYRYSA-N	C/C=C/C=C/C1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](/C=C(\C)/C(=O)OC)C1(C)C
NPC165704	OROJBMPJDLLRFD-IPNZSQQUSA-N	n.a.	n.a.	10084655	340.18	-1.542	0.446	-1.223	5.0	2.0	68.31	0.0	7.0	InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,17H,1,7-14H2,2-5H3/t17?,19-,20-/m1/s1	OROJBMPJDLLRFD-IPNZSQQUSA-N	C=C[C@]1(C)CCC2=C(CCC3C(C)(C)CCC[C@]23C)C1
NPC165711	8(14)-Podocarpen-13-On-18-Oic Acid	(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid	CHEMBL2048510	26183540	276.17	-3.336	1.497	2.133	3.0	1.0	54.37	1.0	3.0	InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)/t13-,14+,16+,17+/m0/s1	DXXGHDAWCPTRPU-XOSAIJSUSA-N	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
NPC165713	HYTGGNIMZXFORS-UHFFFAOYSA-N	n.a.	n.a.	4974	793.42	-3.669	2.075	3.173	15.0	5.0	218.82	12.0	7.0	InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3	HYTGGNIMZXFORS-UHFFFAOYSA-N	CCC(C)C(=O)OC1C(C2C(CN3CC(C)CCC3C2(C)O)C2CC34C(C(C(C5C3(C)CCC(C5(O)O4)OC(=O)C(C)(CC)O)OC(=O)C)OC(=O)C)C12O)O
NPC165720	Pterosupin	1-[2,4-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one	CHEMBL464746	44566656	452.13	-2.478	-0.277	-0.321	11.0	8.0	197.37	7.0	3.0	InChI=1S/C21H24O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-12(24)6-5-11(16(20)27)14(26)7-13(25)9-1-3-10(23)4-2-9/h1-6,13,15,17-19,21-25,27-30H,7-8H2/t13?,15-,17-,18+,19-,21+/m1/s1	ILCFBPOKGGZIAL-BKNVHQPNSA-N	c1cc(ccc1C(CC(=O)c1ccc(c(c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC165721	ZWRRJEICIPUPHZ-UHFFFAOYSA-N	n.a.	n.a.	634470	416.18	-4.535	3.233	3.248	7.0	1.0	75.61	4.0	4.0	InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3	ZWRRJEICIPUPHZ-UHFFFAOYSA-N	CC1Cc2cc3c(c(c2-c2c(cc(c(c2OC)OC)OC)CC1(C)O)OC)OCO3
NPC16573	Damulin B	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL1915129	57390324	782.48	-3.003	3.517	3.268	13.0	9.0	218.99	10.0	6.0	InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10,22-38,43-51H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25-,26-,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-/m1/s1	YHVZKDRAJHNHJX-UDBICBSZSA-N	CC(=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C
NPC165733	JYKBQWDGVKFSAL-FAPPRUROSA-N	n.a.	n.a.	482574	1094.59	-3.129	0.773	-0.113	23.0	15.0	377.29	16.0	8.0	InChI=1S/C30H46O5/c1-18-29(7)17-21(32)24(33)26(3,4)22(29)11-14-30(18,19(2)31)16-20-9-10-23-27(5,15-20)12-8-13-28(23,6)25(34)35/h9-10,15,18,21-24,32-33H,8,11-14,16-17H2,1-7H3,(H,34,35)/t18-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1	JYKBQWDGVKFSAL-FAPPRUROSA-N	C[C@@H]1[C@@]2(C)C[C@H]([C@@H](C(C)(C)[C@@H]2CC[C@@]1(CC1=C[C@@]2(C)CCC[C@](C)([C@H]2C=C1)C(=O)O)C(=O)C)O)O
NPC16574	FCYLLGSBJNTSAP-GEPZDVBESA-N	n.a.	n.a.	n.a.	440.24	-2.881	1.726	1.995	8.0	2.0	119.36	11.0	2.0	InChI=1S/C23H36O8/c1-14-7-8-17-22(2,13-24)9-6-10-23(17,3)16(14)12-31-19(21(28)30-5)15(11-18(25)26)20(27)29-4/h15-17,19,24H,1,6-13H2,2-5H3,(H,25,26)/t15-,16-,17+,19-,22-,23+/m0/s1	FCYLLGSBJNTSAP-GEPZDVBESA-N	C=C1CC[C@@H]2[C@@](C)(CCC[C@]2(C)[C@H]1CO[C@@H]([C@H](CC(=O)O)C(=O)OC)C(=O)OC)CO
NPC165755	Alpha-Humulene Epoxide	(1R,4E,7E,11R)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene	CHEMBL509909	14038843	220.18	-5.692	4.233	4.505	1.0	0.0	12.53	0.0	2.0	InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1	RKQDKXOBRXTSFS-UOAUIWSESA-N	C/C/1=C\CC[C@]2(C)[C@@H](CC(C)(C)/C=C/C1)O2
NPC165761	XQQUKAGHLDAJGO-UHFFFAOYSA-N	n.a.	n.a.	11957913	238.12	-3.416	3.515	4.041	4.0	2.0	66.76	6.0	1.0	InChI=1S/C13H18O4/c1-3-4-5-6-10(14)13-11(15)7-9(17-2)8-12(13)16/h7-8,15-16H,3-6H2,1-2H3	XQQUKAGHLDAJGO-UHFFFAOYSA-N	CCCCCC(=O)c1c(cc(cc1O)OC)O
NPC165765	IITVYETYQBNPRC-PNLWZYCBSA-N	n.a.	n.a.	n.a.	960.53	-3.666	2.091	1.669	19.0	12.0	315.21	14.0	7.0	InChI=1S/C48H80O19/c1-21(2)23(52)10-16-48(8,67-43-40(37(59)34(56)27(20-51)64-43)66-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H,1,9-20H2,2-8H3/t22-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47-,48+/m1/s1	IITVYETYQBNPRC-PNLWZYCBSA-N	C=C(C)C(=O)CC[C@@](C)([C@@H]1CC[C@]2(C)[C@H]1[C@H](C[C@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@]21C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC16577	Cannabinol	6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol	CHEMBL74415	2543	310.19	-6.181	4.616	6.681	2.0	1.0	29.46	4.0	3.0	InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3	VBGLYOIFKLUMQG-UHFFFAOYSA-N	CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C
NPC165770	3-(Gamma,Gamma-Dimethylallyl)Resveratrol	5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol	CHEMBL457145	636928	296.14	-3.515	4.05	4.767	3.0	3.0	60.69	4.0	2.0	InChI=1S/C19H20O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-6,8-12,20-22H,7H2,1-2H3/b5-4+	BWCJJGGZRYKPID-SNAWJCMRSA-N	CC(=CCc1cc(/C=C/c2cc(cc(c2)O)O)ccc1O)C
NPC165778	VMHVFMBDCWCBHO-UHFFFAOYSA-N	n.a.	n.a.	519894	144.12	-2.552	2.911	2.71	2.0	0.0	26.3	5.0	0.0	InChI=1S/C8H16O2/c1-7(2)5-4-6-8(9)10-3/h7H,4-6H2,1-3H3	VMHVFMBDCWCBHO-UHFFFAOYSA-N	CC(C)CCCC(=O)OC
NPC16578	2-Heptadecanone	heptadecan-2-one	CHEMBL3273575	18027	254.26	-6.52	4.395	6.644	1.0	0.0	17.07	14.0	0.0	InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3	TVTCXPXLRKTHAU-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)C
NPC165780	PREYUFUUILQIMJ-PWNZVWSESA-N	n.a.	n.a.	14138884	238.19	-1.721	2.906	2.84	2.0	2.0	40.46	3.0	1.0	InChI=1S/C15H26O2/c1-7-15(6)9-13(16)12(14(4,5)17)8-11(15)10(2)3/h7,11-13,16-17H,1-2,8-9H2,3-6H3/t11-,12-,13-,15+/m0/s1	PREYUFUUILQIMJ-PWNZVWSESA-N	C=C[C@]1(C)C[C@@H]([C@H](C[C@H]1C(=C)C)C(C)(C)O)O
NPC165784	AAZGRNWNQZKDOW-LPUQOGTASA-M	n.a.	n.a.	n.a.	433.09	-0.918	-0.766	-0.737	9.0	5.0	156.88	11.0	1.0	InChI=1S/C14H27NO8S3/c1-24-7-5-3-2-4-6-10(15-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/p-1/t9-,11-,12+,13-,14+/m1/s1	AAZGRNWNQZKDOW-LPUQOGTASA-M	CSCCCCCCC(=NS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC16579	XJUQUQXYMHFCLS-XWKGHZHVSA-N	n.a.	n.a.	6325175	436.19	-2.706	3.345	6.567	6.0	3.0	100.13	6.0	3.0	InChI=1S/C59H74O34/c1-25(64)83-50-42(71)36(22-82-55-46(75)44(73)40(69)33(19-60)84-55)86-57(48(50)77)89-51-49(88-39(68)16-12-27-10-14-30(66)32(18-27)80-3)37(23-81-38(67)15-11-26-9-13-29(65)31(17-26)79-2)87-58(52(51)90-56-47(76)45(74)41(70)34(20-61)85-56)93-59(24-63)53(43(72)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-63,65-66,69-77H,19-24H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,37-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,50+,51+,52-,53+,55-,56+,57-,58-,59+/m1/s1	XJUQUQXYMHFCLS-XWKGHZHVSA-N	CC(=O)O[C@H]1[C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@@H]([C@@H]1O)O[C@H]1[C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1ccccc1)OC(=O)/C=C/c1ccc(c(c1)OC)O)O
NPC165790	JHHGPIIJIJILMJ-UHFFFAOYSA-N	n.a.	n.a.	15550285	329.13	-2.706	1.116	1.617	6.0	5.0	113.78	4.0	3.0	InChI=1S/C18H19NO5/c1-18(2,24)15(22)7-13-16-12(5-9(8-20)17(13)23)11-4-3-10(21)6-14(11)19-16/h3-6,8,15,19,21-24H,7H2,1-2H3	JHHGPIIJIJILMJ-UHFFFAOYSA-N	CC(C)(C(Cc1c2c(cc(C=O)c1O)c1ccc(cc1[nH]2)O)O)O
NPC165792	RMRWIBKAEZKNNO-RFDXQDDDSA-N	n.a.	n.a.	101798704	732.39	-5.39	4.14	6.298	10.0	1.0	126.82	8.0	7.0	InChI=1S/C43H56O10/c1-23-34-26(19-30-36(23)53-37(31(52-30)22-51-24(2)44)25-17-28(48-8)35(46)29(18-25)49-9)41(5)14-16-43(7)33-21-40(4,38(47)50-10)12-11-39(33,3)13-15-42(43,6)32(41)20-27(34)45/h17-19,31-33,37,46H,11-16,20-22H2,1-10H3/t31-,32-,33+,37-,39+,40+,41-,42+,43-/m0/s1	RMRWIBKAEZKNNO-RFDXQDDDSA-N	Cc1c2c(cc3c1O[C@@H](c1cc(c(c(c1)OC)O)OC)[C@H](COC(=O)C)O3)[C@]1(C)CC[C@@]3(C)[C@@H]4C[C@@](C)(CC[C@]4(C)CC[C@]3(C)[C@H]1CC2=O)C(=O)OC
NPC165793	SDOYPCMINZZTMA-HFGSJTGISA-N	n.a.	n.a.	10534516	1382.67	-2.927	0.339	0.575	31.0	18.0	491.97	17.0	11.0	InChI=1S/C65H106O31/c1-25-36(70)41(75)45(79)54(87-25)93-50-31(21-67)90-53(48(82)44(50)78)86-23-32-40(74)43(77)47(81)56(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(38(72)29(69)22-85-58)95-57-49(83)51(37(71)26(2)88-57)94-55-46(80)42(76)39(73)30(20-66)89-55/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,26-,28?,29-,30+,31+,32+,33?,34?,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65-/m0/s1	SDOYPCMINZZTMA-HFGSJTGISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)CC2C2=CCC3[C@@]4(C)CC[C@@H]([C@@](C)(CO)C4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O)O
NPC165797	Isocephalotaxine	n.a.	CHEMBL517319	10245167	315.15	-3.384	2.415	2.361	5.0	1.0	51.16	1.0	5.0	InChI=1S/C18H21NO4/c1-21-17-13(20)9-18-4-2-5-19(18)6-3-11-7-14-15(23-10-22-14)8-12(11)16(17)18/h7-8,13,20H,2-6,9-10H2,1H3/t13?,18-/m0/s1	PQWZXENVZQJUKV-UWBLVGDVSA-N	COC1=C2c3cc4c(cc3CCN3CCC[C@]23CC1O)OCO4
NPC165798	RGHNJXZEOKUKBD-UHFFFAOYSA-N	n.a.	n.a.	604	196.06	0.101	-2.58	-2.669	7.0	6.0	138.45	5.0	0.0	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)	RGHNJXZEOKUKBD-UHFFFAOYSA-N	C(C(C(C(C(C(=O)O)O)O)O)O)O
NPC16580	NSNFAJGODRMRTH-QSYXKMSWSA-N	n.a.	n.a.	n.a.	432.25	-4.0	3.089	3.481	6.0	1.0	89.9	6.0	3.0	InChI=1S/C25H36O6/c1-9-12(3)22(28)30-19-20(27)24(6,7)18-16-14(5)11-15(26)17(18)25(16,8)21(19)31-23(29)13(4)10-2/h9-10,14,16-21,27H,11H2,1-8H3/b12-9-,13-10-/t14-,16+,17-,18+,19-,20-,21-,25-/m1/s1	NSNFAJGODRMRTH-QSYXKMSWSA-N	C/C=C(/C)\C(=O)O[C@@H]1[C@H](C(C)(C)[C@H]2[C@@H]3[C@H](C)CC(=O)[C@H]2[C@]3(C)[C@@H]1OC(=O)/C(=C\C)/C)O
NPC165808	2-(4-Methylcyclohex-3-En-1-Yl)Propan-2-Yl Propanoate	2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate	CHEMBL3188389	62328	210.16	-3.657	3.79	4.406	2.0	0.0	26.3	4.0	1.0	InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3	CMKQOKAXUWQAHG-UHFFFAOYSA-N	CCC(=O)OC(C)(C)C1CC=C(C)CC1
NPC165815	XUHJBXVYNBQQBD-BLQFUFGUSA-N	n.a.	n.a.	17679	631.3	-3.841	1.327	1.164	12.0	3.0	153.45	10.0	7.0	InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19?,20?,21-,22?,23?,24-,25-,26?,27?,28+,30?,31-,32?,33-/m1/s1	XUHJBXVYNBQQBD-BLQFUFGUSA-N	CC(=O)O[C@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)c3ccccc3)([C@H](C2O)OC)O)C23C(CC(C4(CN(C)[C@@H]3C1C([C@@H]24)OC)COC)O)OC
NPC165817	UGROTEPUQKOPNU-UHFFFAOYSA-N	n.a.	n.a.	11264524	222.09	-2.85	1.424	2.509	4.0	1.0	63.6	3.0	2.0	InChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3,6,15H,2,4-5,7H2,1H3	UGROTEPUQKOPNU-UHFFFAOYSA-N	CCCC(=O)C1(C2=C(C=CCC2)C(=O)O1)O
NPC165822	ZZJSOQXSWDNDJW-AEWXESQOSA-N	n.a.	n.a.	56600470	380.11	-2.9	0.797	1.354	9.0	5.0	145.91	5.0	3.0	InChI=1S/C18H20O9/c1-25-17(24)10-6-11(8-4-2-3-5-9(8)13(10)20)26-18-16(23)15(22)14(21)12(7-19)27-18/h2-6,12,14-16,18-23H,7H2,1H3/t12-,14-,15+,16-,18-/m1/s1	ZZJSOQXSWDNDJW-AEWXESQOSA-N	COC(=O)c1cc(c2ccccc2c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC165825	MCMCLWLMWYYHDE-FIXYLZMVSA-N	n.a.	n.a.	484755	466.14	-4.842	3.376	4.46	6.0	6.0	121.38	2.0	7.0	InChI=1S/C29H22O6/c30-15-5-1-13(2-6-15)25-23-19(9-17(32)11-21(23)34)27-24-20(10-18(33)12-22(24)35)28-26(29(25,27)28)14-3-7-16(31)8-4-14/h1-12,25-28,30-35H/t25-,26+,27+,28+,29?/m1/s1	MCMCLWLMWYYHDE-FIXYLZMVSA-N	c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@H]2c3c(cc(cc3O)O)[C@H]3[C@H](c4ccc(cc4)O)C123)O
NPC165837	ZONUZKYONKQNDQ-RASVLFRWSA-N	n.a.	CHEMBL2030589	70685828	716.29	-4.403	2.035	3.403	13.0	0.0	166.51	14.0	6.0	InChI=1S/C39H44N2O11/c1-8-29(44)50-31-22(4)17-39(52-24(6)43)30(31)33(48-23(5)42)38-20-47-37(7,36(39)51-35(46)26-12-10-16-41-19-26)32(38)27(21(2)3)13-14-28(38)49-34(45)25-11-9-15-40-18-25/h9-16,18-19,22,27-28,30-33,36H,2,8,17,20H2,1,3-7H3/t22-,27+,28+,30+,31-,32-,33+,36-,37+,38+,39+/m0/s1	ZONUZKYONKQNDQ-RASVLFRWSA-N	CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)[C@]13CO[C@@]([C@@H]2OC(=O)c2cccnc2)([C@@H]3[C@H](C=C[C@H]1OC(=O)c1cccnc1)C(=C)C)C)OC(=O)C
NPC165846	(3S,4S,5R,6R)-6-(Hydroxymethyl)Oxane-2,3,4,5-Tetrol	(3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol	CHEMBL1519430	441035	180.06	-0.046	-2.345	-2.19	6.0	5.0	110.38	1.0	1.0	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1	WQZGKKKJIJFFOK-WHZQZERISA-N	OC[C@H]1OC(O)[C@H]([C@H]([C@H]1O)O)O
NPC165848	HCLGODFTDIEOAX-NKDIVMDQSA-N	n.a.	n.a.	101855149	768.43	-3.668	1.949	1.874	14.0	8.0	217.22	6.0	8.0	InChI=1S/C40H64O14/c1-18-28-25(54-40(18)11-10-37(3,16-42)17-49-40)14-23-27-22(7-9-39(23,28)5)38(4)8-6-21(12-20(38)13-24(27)43)51-36-33(48)31(46)34(26(15-41)52-36)53-35-32(47)30(45)29(44)19(2)50-35/h13,18-19,21-36,41-48H,6-12,14-17H2,1-5H3/t18-,19-,21-,22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+/m0/s1	HCLGODFTDIEOAX-NKDIVMDQSA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@@H](CC2=C[C@H]4O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O[C@@]21CC[C@](C)(CO)CO2
NPC165865	OYOXNRVULYNDRW-LUOSXTABSA-N	n.a.	n.a.	101288319	360.14	-1.093	-0.114	-0.251	9.0	5.0	145.91	4.0	3.0	InChI=1S/C16H24O9/c1-6-9(19)2-8-7(3-17)5-23-15(11(6)8)25-16-14(22)13(21)12(20)10(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8+,9-,10+,11+,12+,13-,14+,15-,16-/m0/s1	OYOXNRVULYNDRW-LUOSXTABSA-N	C[C@H]1[C@H](C[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C=O)O
NPC165872	PTBDXTFUXPCGIP-BVRUVYRISA-N	n.a.	n.a.	n.a.	300.17	-3.369	1.286	1.786	3.0	1.0	54.37	0.0	4.0	InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h3-4,11,14-15,22H,5-10H2,1-2H3/t14-,15+,17-,18+,19-/m0/s1	PTBDXTFUXPCGIP-BVRUVYRISA-N	C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@]12O
NPC16588	CYWROHZCELEGSE-UHFFFAOYSA-N	n.a.	n.a.	18313	128.16	-4.572	4.589	4.606	0.0	0.0	0.0	4.0	0.0	InChI=1S/C9H20/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3	CYWROHZCELEGSE-UHFFFAOYSA-N	CCCC(C)(CC)CC
NPC165883	VBUYDYFOLFVYET-YSGUZRDFSA-N	n.a.	n.a.	86583369	876.31	-4.998	2.093	1.786	20.0	3.0	225.44	16.0	8.0	InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1	VBUYDYFOLFVYET-YSGUZRDFSA-N	COC[C@@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC)OC)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)Oc1c2cc(c(cc2c(c2ccc3c(c2)OCO3)c2c1COC2=O)OC)OC)OC)OC
NPC165895	VDKAWCFXCLMFBY-IPDBMXHFSA-N	n.a.	CHEMBL399157	44445571	318.22	-3.828	3.057	2.9	3.0	2.0	57.53	0.0	4.0	InChI=1S/C20H30O3/c1-11-12-6-7-13-19(4)9-5-8-18(2,3)14(19)10-15(21)20(13,16(11)22)17(12)23/h12-15,17,21,23H,1,5-10H2,2-4H3/t12-,13-,14+,15+,17+,19-,20-/m0/s1	VDKAWCFXCLMFBY-IPDBMXHFSA-N	C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C
NPC1659	KKULBJBRQDSWRB-QIHYNLKNSA-N	n.a.	n.a.	n.a.	1982.17	-3.093	0.57	2.05	55.0	34.0	960.05	2.0	21.0	InChI=1S/C87H58O55/c88-14-1-9-22(50(100)44(14)94)23-10(2-15(89)45(95)51(23)101)80(124)137-70-20(7-132-77(9)121)135-78(122)11-3-16(90)46(96)52(102)24(11)28-38-30(58(108)65(115)56(28)106)31-40-35(63(113)68(118)59(31)109)36(72(139-83(40)127)74(70)141-84(38)128)34-37-27(55(105)67(117)62(34)112)26-13(5-18(92)48(98)54(26)104)81(125)138-71-21(8-133-82(37)126)136-79(123)12-4-17(91)47(97)53(103)25(12)29-39-32(60(110)66(116)57(29)107)33-41-42(64(114)69(119)61(33)111)43(73(140-86(41)130)75(71)142-85(39)129)87(131)76(120)49(99)19(93)6-134-87/h1-5,19-21,36,43,49,70-76,88-120,131H,6-8H2/t19-,20-,21-,36-,43-,49+,70-,71-,72+,73+,74+,75+,76-,87+/m1/s1	KKULBJBRQDSWRB-QIHYNLKNSA-N	c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC2=O)OC(=O)c2cc(c(c(c2-c2c4c(-c5c6c([C@@H](c7c8c(-c9c(cc(c(c9O)O)O)C(=O)O[C@@H]9[C@@H](COC8=O)OC(=O)c8cc(c(c(c8-c8c%10c(-c%11c%12c([C@H]([C@@H]([C@H]9OC%10=O)OC%12=O)[C@]9([C@@H]([C@H]([C@@H](CO9)O)O)O)O)c(c(c%11O)O)O)c(c(c8O)O)O)O)O)O)c(c(c7O)O)O)[C@@H]([C@H]3OC4=O)OC6=O)c(c(c5O)O)O)c(c(c2O)O)O)O)O)O)c(c(c1O)O)O
NPC165908	LRMHPGVONLYGQD-BJBPZYSMSA-N	n.a.	n.a.	n.a.	412.3	-4.131	4.964	5.982	3.0	2.0	49.69	0.0	5.0	InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21-,22+,25+,26-,27+/m1/s1	LRMHPGVONLYGQD-BJBPZYSMSA-N	Cc1cc(cc2C[C@@H]3[C@]4(C)CC[C@@H]5C(C)(C)[C@H](CC[C@]5(C)[C@@H]4CC[C@]3(C)Oc12)O)O
NPC165915	LHWKHBMFNXXUHX-UHFFFAOYSA-N	n.a.	n.a.	5316970	470.19	-2.489	1.001	4.061	8.0	2.0	135.04	6.0	3.0	InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29-32H,7-8,11H2,1-6H3	LHWKHBMFNXXUHX-UHFFFAOYSA-N	CCC(=O)c1c(c(CC2=C(C(C)(C)C(=O)C(=C2O)C(=O)CC)O)c(c2C=CC(C)(C)Oc12)O)O
NPC16592	SVSWTEAHRCVGAR-JIGRFQDASA-N	n.a.	n.a.	102522790	454.14	-3.755	3.561	4.84	6.0	6.0	121.38	4.0	5.0	InChI=1S/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m0/s1	SVSWTEAHRCVGAR-JIGRFQDASA-N	C(=C\C1=CC(=O)[C@H]2[C@@H](c3ccc(cc3)O)[C@H](c3cc(cc(c3)O)O)[C@@H]1C2=O)/c1ccc(cc1)O
NPC165927	NLBYRERHXBTBBR-RTBURBONSA-N	n.a.	n.a.	40469824	328.26	-5.261	3.187	4.961	4.0	2.0	66.76	17.0	0.0	InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3/t18-,19-/m1/s1	NLBYRERHXBTBBR-RTBURBONSA-N	C=CCCCCCCCCCCC[C@H](C[C@H](COC(=O)C)O)O
NPC165929	IAFONZHDZMCORS-UHFFFAOYSA-N	n.a.	n.a.	92998	168.12	-2.069	0.863	2.105	2.0	0.0	29.6	1.0	2.0	InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3	IAFONZHDZMCORS-UHFFFAOYSA-N	CC(C)C1CCC2(C)C(C1=O)O2
NPC165932	WLWAYPFRKDSFCL-PMQRAQSFSA-N	n.a.	n.a.	n.a.	652.24	-2.819	1.081	1.264	15.0	7.0	223.29	13.0	4.0	InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22-,24-,25+,26+,27-,28-,29-,30-,31-/m1/s1	WLWAYPFRKDSFCL-PMQRAQSFSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)OC)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)O)O
NPC165940	OPODLFBNKXTLEX-INSVYWFGSA-N	n.a.	n.a.	10666709	368.14	-5.216	2.611	2.785	7.0	4.0	107.89	2.0	4.0	InChI=1S/C20H20N2O5/c23-13-9-14(24)18-15(25)10-16(11-5-2-1-3-6-11)27-19(18)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,9,12,16,23-24H,4,7-8,10H2,(H2,21,22,26)/t12?,16-/m0/s1	OPODLFBNKXTLEX-INSVYWFGSA-N	c1ccc(cc1)[C@@H]1CC(=O)c2c(cc(c(C3CCCN=C(N3)O)c2O1)O)O
NPC165949	QXIXLIQMMRFWPB-SPOHZTNBSA-N	n.a.	n.a.	5365638	264.21	-5.344	4.322	4.664	2.0	0.0	26.3	12.0	0.0	InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h7-8,10-11,13-14H,3-6,9,12,15-16H2,1-2H3/b8-7+,11-10+,14-13+	QXIXLIQMMRFWPB-SPOHZTNBSA-N	CCCCC/C=C/C/C=C/C/C=C/CCC(=O)OC
NPC165951	RWZYAGGXGHYGMB-UHFFFAOYSA-M	n.a.	n.a.	5459842	137.05	-2.041	0.673	1.513	3.0	3.0	63.32	1.0	1.0	InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1	RWZYAGGXGHYGMB-UHFFFAOYSA-M	c1ccc(c(c1)C(=O)[O-])N
NPC165962	LXIZCUWZTRHPNW-FNDXEUTKSA-N	n.a.	n.a.	101412374	1056.59	-4.191	3.59	3.851	20.0	10.0	294.6	13.0	9.0	InChI=1S/C54H88O20/c1-10-65-46-27(20-26(69-46)19-24(2)3)28-13-17-54(9)30-11-12-34-51(5,6)35(15-16-52(34,7)29(30)14-18-53(28,54)8)71-50-45(44(39(61)33(21-55)70-50)73-48-41(63)38(60)32(57)23-67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,25-29,31-50,55-64H,10,12-18,20-23H2,1-9H3/t25-,26-,27-,28-,29-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1	LXIZCUWZTRHPNW-FNDXEUTKSA-N	CCO[C@@H]1[C@@H](C[C@H](C=C(C)C)O1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC165964	Flazine	1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid	CHEMBL1822160	5377686	308.08	-3.454	1.668	2.421	6.0	3.0	99.35	3.0	4.0	InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)	USBWYUYKHHILLZ-UHFFFAOYSA-N	c1ccc2c(c1)c1cc(C(=O)O)nc(c3ccc(CO)o3)c1[nH]2
NPC165966	YPXOPAFVVHXQDP-ZZEZOPTASA-N	n.a.	n.a.	5809936	276.13	-7.334	4.479	6.001	3.0	1.0	44.95	2.0	3.0	InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,19H,1-2H3/b20-18-	YPXOPAFVVHXQDP-ZZEZOPTASA-N	Cc1ccc(c(C)c1)N/N=C\1/c2ccccc2C=CC1=O
NPC165970	5''-Methoxyhydnocarpin-D	5,7-dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one	CHEMBL316287	12051137	494.12	-4.487	2.711	3.787	10.0	4.0	148.05	5.0	5.0	InChI=1S/C26H22O10/c1-32-21-6-13(7-22(33-2)25(21)31)26-23(11-27)34-17-4-3-12(5-19(17)36-26)18-10-16(30)24-15(29)8-14(28)9-20(24)35-18/h3-10,23,26-29,31H,11H2,1-2H3/t23-,26-/m1/s1	XBXVVTMNRUIPIX-ZEQKJWHPSA-N	OC[C@H]1Oc2ccc(cc2O[C@@H]1c1cc(OC)c(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O
NPC165973	ZZAINMHCOZIURO-UKHVYIHUSA-N	n.a.	n.a.	11326787	389.98	-4.575	3.909	4.293	2.0	0.0	18.46	4.0	2.0	InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(18-12)11(17)8-13(19-15)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12-,13+,14-,15-/m0/s1	ZZAINMHCOZIURO-UKHVYIHUSA-N	C#C/C=C\C[C@H]1[C@@H]2C[C@@H]([C@H](C[C@H]([C@H](CC)Br)O2)Br)O1
NPC165977	Fuscaxanthone C	1-hydroxy-3,6,7-trimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one	CHEMBL464524	231412	438.2	-5.195	3.921	6.386	6.0	1.0	78.13	7.0	3.0	InChI=1S/C26H30O6/c1-14(2)8-10-16-18(29-5)12-20-23(24(16)27)25(28)22-17(11-9-15(3)4)26(31-7)21(30-6)13-19(22)32-20/h8-9,12-13,27H,10-11H2,1-7H3	FCIKYGUVHWZSJV-UHFFFAOYSA-N	COc1c(OC)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC
NPC165991	SJFTVAAHLRFBST-NSHQGHFVSA-N	n.a.	n.a.	126843388	622.12	-3.148	0.417	0.858	17.0	9.0	283.34	7.0	5.0	InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m1/s1	SJFTVAAHLRFBST-NSHQGHFVSA-N	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O)O)O
NPC165993	KNEISODNEJVCQF-PPBWGEJSSA-N	n.a.	n.a.	6324955	596.36	-3.943	1.794	1.783	10.0	6.0	158.3	2.0	7.0	InChI=1S/C32H52O10/c1-15-5-10-32(40-13-15)16(2)24-22(41-32)11-19-17-6-9-31(42-28-26(37)25(36)21(34)14-39-28)27(38)20(33)12-23(35)30(31,4)18(17)7-8-29(19,24)3/h15-28,33-38H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20-,21+,22?,23+,24?,25-,26+,27-,28-,29?,30?,31-,32?/m0/s1	KNEISODNEJVCQF-PPBWGEJSSA-N	CC1CCC2(C(C)C3C(CC4C5CC[C@@]6([C@H]([C@H](C[C@H](C6(C)C5CCC34C)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O2)OC1
NPC165994	VWELEPLJZIXGFW-UHFFFAOYSA-N	n.a.	n.a.	586438	180.08	-2.761	2.199	2.236	3.0	0.0	35.53	4.0	1.0	InChI=1S/C10H12O3/c1-3-13-10-5-4-9(12-2)6-8(10)7-11/h4-7H,3H2,1-2H3	VWELEPLJZIXGFW-UHFFFAOYSA-N	CCOc1ccc(cc1C=O)OC
NPC165996	RNXIYUPSPXDHNB-LBJDNGNKSA-N	n.a.	n.a.	n.a.	386.19	-2.054	-0.037	0.49	8.0	4.0	133.52	6.0	2.0	InChI=1S/C19H30O8/c1-9-5-11(7-19(3,4)14(9)12(22)6-10(2)21)26-18-17(25)16(24)15(23)13(8-20)27-18/h6,11,13,15-18,20,22-25H,5,7-8H2,1-4H3/t11-,13-,15-,16+,17-,18-/m1/s1	RNXIYUPSPXDHNB-LBJDNGNKSA-N	CC1=C(C(=CC(=O)C)O)C(C)(C)C[C@@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC166000	UOJOLCLAGZTOOG-KCRWUOIYSA-N	n.a.	n.a.	54608617	282.15	-2.0	0.737	0.853	5.0	2.0	75.99	0.0	4.0	InChI=1S/C15H22O5/c1-8-10(16)4-15-12(3)7-19-14(18,9(12)2)6-13(8,15)5-11(17)20-15/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10-,12?,13?,14?,15?/m1/s1	UOJOLCLAGZTOOG-KCRWUOIYSA-N	C[C@@H]1[C@@H](CC23C4(C)COC(CC12CC(=O)O3)([C@@H]4C)O)O
NPC166002	SCULJPGYOQQXTK-BNKMTZKOSA-N	n.a.	n.a.	n.a.	442.24	-4.385	3.501	3.671	6.0	1.0	89.27	3.0	6.0	InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23-,24+,25-,26-/m1/s1	SCULJPGYOQQXTK-BNKMTZKOSA-N	CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)O)[C@]32[C@@H]1O3
NPC166009	FELVAZDUIFIGTH-GHZRSYSQSA-N	n.a.	n.a.	24178780	474.2	-3.817	1.178	1.106	10.0	3.0	129.0	5.0	7.0	InChI=1S/C24H30N2O8/c1-32-13-4-5-15-14(12-13)22-9-11-25-10-6-16(27)21(17(22)25)7-8-23(22,26(15)20(30)34-3)24(31,18(21)28)19(29)33-2/h4-5,12,16-18,27-28,31H,6-11H2,1-3H3/t16-,17-,18-,21+,22+,23-,24+/m0/s1	FELVAZDUIFIGTH-GHZRSYSQSA-N	COc1ccc2c(c1)[C@]13CCN4CC[C@@H]([C@]5(CC[C@]3([C@@]([C@H]5O)(C(=O)OC)O)N2C(=O)OC)[C@@H]14)O
NPC16601	WPFQQVQRNHAKQJ-AUZPMGFGSA-N	n.a.	CHEMBL512446	636792	362.17	-4.555	3.21	3.541	6.0	1.0	85.36	3.0	4.0	InChI=1S/C20H26O6/c1-10(2)6-16(21)24-14-7-15-19(25-15)9-20(23)13(11(3)17(22)26-20)8-18(19,5)12(14)4/h6,12,14-15,23H,7-9H2,1-5H3/t12-,14-,15+,18+,19+,20+/m0/s1	WPFQQVQRNHAKQJ-AUZPMGFGSA-N	CC(=CC(=O)O[C@H]1C[C@H]2O[C@]32[C@]([C@H]1C)(C)CC1=C(C)C(=O)O[C@@]1(C3)O)C
NPC166014	(-)-Lirinidine	(6aR)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol	CHEMBL2316500	821343	281.14	-2.198	2.853	3.441	3.0	1.0	32.7	1.0	4.0	InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/p+1/t14-/m1/s1	YXVXMURDCBMPRH-CQSZACIVSA-N	C[NH+]1CCc2cc(c(c3-c4ccccc4C[C@@H]1c23)O)OC
NPC166018	(2E,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoic Acid	(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid	CHEMBL1965138	5375200	264.14	-2.465	1.656	2.342	4.0	2.0	74.6	3.0	1.0	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+	JLIDBLDQVAYHNE-WEYXYWBQSA-N	OC(=O)/C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)\C
NPC166019	JUDCTVXWYFNGQQ-YNYJRQSBSA-N	n.a.	n.a.	n.a.	352.13	-4.298	3.521	3.43	5.0	2.0	75.99	7.0	2.0	InChI=1S/C21H20O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-14,23-24H,1-2H3/b5-3-,6-4+,10-7-	JUDCTVXWYFNGQQ-YNYJRQSBSA-N	COc1cc(/C=C\C=C\C(=O)/C=C\c2ccc(c(c2)OC)O)ccc1O
NPC166031	MBDOYVRWFFCFHM-UHFFFAOYSA-N	n.a.	n.a.	10460	98.07	-1.49	1.258	1.691	1.0	0.0	17.07	3.0	0.0	InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3	MBDOYVRWFFCFHM-UHFFFAOYSA-N	CCCC=CC=O
NPC166036	Glisoflavone	3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-5-methoxychromen-4-one	CHEMBL1223641	5487298	368.13	-3.457	2.815	4.101	6.0	3.0	100.13	4.0	3.0	InChI=1S/C21H20O6/c1-11(2)4-5-12-6-13(7-16(23)20(12)24)15-10-27-18-9-14(22)8-17(26-3)19(18)21(15)25/h4,6-10,22-24H,5H2,1-3H3	PYVPKOSKOWDDSV-UHFFFAOYSA-N	COc1cc(O)cc2c1c(=O)c(co2)c1cc(O)c(c(c1)CC=C(C)C)O
NPC166040	Vanilloloside	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol	CHEMBL468568	44577222	316.12	-0.83	-0.859	-0.812	8.0	5.0	128.84	5.0	2.0	InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1	SIMPNXWTAVEOTO-RKQHYHRCSA-N	COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CO
NPC166041	CCSDAFQOJRPGKA-MHMSXXDUSA-N	n.a.	n.a.	n.a.	558.36	-4.938	3.989	5.098	7.0	2.0	106.2	7.0	5.0	InChI=1S/C33H50O7/c1-18(34)16-27(36)40-26-17-25-31(6)14-9-13-30(5,20(3)39-21(4)35)23(31)12-15-32(25,7)24-11-10-22-19(2)38-29(37)28(22)33(24,26)8/h18-20,23-26,34H,9-17H2,1-8H3/t18-,19+,20-,23-,24-,25+,26-,30+,31-,32-,33+/m0/s1	CCSDAFQOJRPGKA-MHMSXXDUSA-N	C[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)([C@H](C)OC(=O)C)[C@@H]3CC[C@@]2(C)[C@@H]2CCC3=C(C(=O)O[C@@H]3C)[C@@]12C)O
NPC16605	KZHMFCYCMBPVGZ-KQVVSONPSA-N	n.a.	n.a.	n.a.	272.25	-6.073	4.96	6.21	0.0	0.0	0.0	1.0	2.0	InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,18-19H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11-/t18-,19+,20+/m1/s1	KZHMFCYCMBPVGZ-KQVVSONPSA-N	C=C(C)[C@H]1CC[C@]2(C)C/C=C(/C)\CC/C=C(\C)/CC[C@@H]12
NPC166054	CGUOCNBOCVGVNB-UHFFFAOYSA-N	n.a.	CHEMBL2006383	392169	376.13	-2.863	4.167	5.897	5.0	1.0	68.9	0.0	5.0	InChI=1S/C23H20O5/c1-22(2)9-7-12-14(27-22)5-6-15-18(12)21(25)19-17(26-15)11-16-13(20(19)24)8-10-23(3,4)28-16/h5-11,24H,1-4H3	CGUOCNBOCVGVNB-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc3c2c(=O)c2c(cc4c(C=CC(C)(C)O4)c2O)o3)O1
NPC166057	MERHVPYVJWORNT-LNBCOLIQSA-N	n.a.	n.a.	10366267	504.17	-0.335	-3.053	-3.091	16.0	11.0	268.68	7.0	3.0	InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-20-12(16(13)25)6-7-14(24)21(20)32-22-19(28)18(27)17(26)15(8-23)31-22/h2-7,9,15,17-19,22-24,26-28H,8H2,1H3/t15-,17-,18+,19-,22+/m1/s1	MERHVPYVJWORNT-LNBCOLIQSA-N	COc1ccc(cc1)c1coc2c(ccc(c2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)c1=O
NPC166069	OWPWFVVPBYFKBG-RYSDKYHZSA-N	n.a.	n.a.	n.a.	532.27	-3.559	2.022	3.206	9.0	4.0	138.82	2.0	7.0	InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1	OWPWFVVPBYFKBG-RYSDKYHZSA-N	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@@H](CC[C@]5(C)[C@H](CC[C@]45O)C4=CC(=O)OC4)[C@]3(C[C@H]1O2)C=O)O)O
NPC166082	DYIRRWCRTYGSEE-OODASDJYSA-N	n.a.	n.a.	102103031	466.2	-4.828	3.27	4.308	7.0	0.0	92.04	6.0	5.0	InChI=1S/C27H30O7/c1-16-12-20(28)22(33-24(30)18-10-11-31-15-18)26(4)21(32-23(29)17-8-6-5-7-9-17)13-19-14-27(16,26)34-25(19,2)3/h5-11,15-16,19,21-22H,12-14H2,1-4H3/t16-,19-,21+,22+,26-,27+/m1/s1	DYIRRWCRTYGSEE-OODASDJYSA-N	C[C@@H]1CC(=O)[C@@H]([C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)c1ccccc1)OC(=O)c1ccoc1
NPC166084	DMSAIYCKECUGHO-RUZDIDTESA-N	n.a.	n.a.	n.a.	204.19	-5.172	4.264	4.8	0.0	0.0	0.0	1.0	1.0	InChI=1S/C25H14O10/c1-9-2-21(30)25(35-9)13-7-18(29)15(26)4-10(13)3-14(25)19-8-20-22(24(32)33-19)11-5-16(27)17(28)6-12(11)23(31)34-20/h2-8,26-29H,1H3/t25-/m1/s1	DMSAIYCKECUGHO-RUZDIDTESA-N	CC1=CC(=O)[C@]2(c3cc(c(cc3C=C2c2cc3c(c4cc(c(cc4c(=O)o3)O)O)c(=O)o2)O)O)O1
NPC166088	PIKYWSMFUHQKOS-PYWSDYSGSA-N	n.a.	n.a.	14729078	489.26	-4.528	3.882	3.972	7.0	1.0	97.19	7.0	4.0	InChI=1S/C29H35N3O4/c1-19(2)18-24-28(34)30-17-16-22-10-13-23(14-11-22)36-27(20(3)4)26(29(35)31-24)32-25(33)15-12-21-8-6-5-7-9-21/h5-17,19-20,24,26-27H,18H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/b15-12+,17-16+	PIKYWSMFUHQKOS-PYWSDYSGSA-N	CC(C)CC1C(=N/C=C/c2ccc(cc2)OC(C(C)C)C(C(=N1)O)N=C(/C=C/c1ccccc1)O)O
NPC166097	KYELXPJVGNZIGC-XSKZRVOTSA-N	n.a.	n.a.	71751476	427.31	-4.191	4.01	3.673	4.0	2.0	58.56	0.0	6.0	InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25?,26+,27-/m0/s1	KYELXPJVGNZIGC-XSKZRVOTSA-N	C[C@H]1C[C@@H]2C([C@@H](C)[C@@]3(CC[C@@H]4C(=C3C)C[C@H]3[C@H]4CC(=O)[C@H]4C[C@H](CC[C@]34C)O)O2)NC1
NPC166104	PGDILKUTALVFQB-VCVIJEGTSA-N	n.a.	n.a.	101226043	748.38	-4.065	3.883	4.845	11.0	3.0	137.19	8.0	10.0	InChI=1S/C44H52N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,24,28,31,33,37,40,45-46,49H,12-14,16-17,19-22H2,1-6H3/b25-7+/t24-,28-,31-,33+,37+,40+,43-,44+/m1/s1	PGDILKUTALVFQB-VCVIJEGTSA-N	C/C=C/1\CN(C)[C@H]2Cc3c4ccccc4[nH]c3[C@H](C[C@@H]1[C@]2(CO)C(=O)OC)c1cc2c3CCN4C[C@@H]5C[C@H](C(=O)C)[C@H]4[C@@](C5)(c3[nH]c2cc1OC)C(=O)OC
NPC166105	OFFSCPDQBGVPID-DDSGDGAWSA-N	n.a.	n.a.	101059282	421.19	-3.714	2.64	2.96	6.0	2.0	92.7	12.0	1.0	InChI=1S/C22H31NO5S/c1-17(2)6-5-7-18(3)12-14-28-20-10-8-19(9-11-20)21(24)16-23-22(25)13-15-29(4,26)27/h6,8-13,15,21,24H,5,7,14,16H2,1-4H3,(H,23,25)/b15-13+,18-12+	OFFSCPDQBGVPID-DDSGDGAWSA-N	CC(=CCC/C(=C/COc1ccc(cc1)C(CN=C(/C=C/S(=O)(=O)C)O)O)/C)C
NPC166107	BLQCWBCWZFDGBW-WQYRLUMKSA-N	n.a.	n.a.	53248454	386.19	-1.235	-0.685	0.068	8.0	4.0	133.52	5.0	2.0	InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1	BLQCWBCWZFDGBW-WQYRLUMKSA-N	CC(=O)/C=C/C1=C(C)[C@H]([C@H](CC1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC166112	XVWMMWFBGOHQFS-OSFSTWJBSA-N	n.a.	n.a.	6451044	708.46	-3.674	4.626	6.747	8.0	3.0	130.36	20.0	4.0	InChI=1S/C43H64O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(44)50-28-32-26-33-36-40(6,7)43(36,51-39(47)29(3)9-2)38(46)31(5)42(33,49)34-25-30(4)37(45)41(34,48)27-32/h9,13-14,16-17,25-26,31,33-34,36,38,46,48-49H,8,10-12,15,18-24,27-28H2,1-7H3/b14-13-,17-16-,29-9+/t31-,33+,34-,36-,38-,41-,42-,43-/m1/s1	XVWMMWFBGOHQFS-OSFSTWJBSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@@]3([C@@H]([C@@H](C)[C@@]2([C@@H]2C=C(C)C(=O)[C@]2(C1)O)O)O)OC(=O)/C(=C/C)/C
NPC166115	Eupalinilide E	[(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate	CHEMBL463970	11188671	396.13	-2.319	1.182	0.932	6.0	2.0	93.06	4.0	3.0	InChI=1S/C20H25ClO6/c1-5-9(2)18(23)26-13-7-20(25,8-21)16-12(22)6-10(3)14(16)17-15(13)11(4)19(24)27-17/h5-6,12-17,22,25H,4,7-8H2,1-3H3/b9-5+/t12-,13-,14+,15-,16-,17-,20+/m1/s1	RQLHOJWFBMNYHW-PBDZIAQESA-N	C/C=C(\C)/C(=O)O[C@@H]1C[C@](CCl)([C@@H]2[C@@H](C=C(C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)O)O
NPC166122	GXPPNVJLBMKXFX-SMFMSIETSA-N	n.a.	n.a.	71665519	568.27	-4.726	2.989	3.309	9.0	1.0	116.96	7.0	7.0	InChI=1S/C32H40O9/c1-8-17(2)25(34)39-24-21-22-27(3,16-38-21)10-11-31(35)29(22,5)23(26(36-7)41-31)30(24,6)32-20(40-32)13-19(28(32,4)15-33)18-9-12-37-14-18/h8-12,14-15,19-24,26,35H,13,16H2,1-7H3/b17-8+/t19-,20+,21+,22-,23-,24+,26+,27-,28-,29-,30-,31-,32+/m0/s1	GXPPNVJLBMKXFX-SMFMSIETSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@@](C)(C=C[C@]4([C@]3(C)[C@H]([C@H](OC)O4)[C@]1(C)[C@@]13[C@@H](C[C@@H](c4ccoc4)[C@]1(C)C=O)O3)O)CO2
NPC166137	NFAAULYTGYCSKM-LSDHHAIUSA-N	n.a.	CHEMBL3309442	n.a.	356.13	-4.607	3.238	3.197	6.0	1.0	74.22	5.0	4.0	InChI=1S/C20H20O6/c1-23-18-8-12(2-4-16(18)21)6-14-10-24-20(22)15(14)7-13-3-5-17-19(9-13)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1	NFAAULYTGYCSKM-LSDHHAIUSA-N	COc1cc(ccc1O)C[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2
NPC166138	2'',2''-Dimethyl-3'',4''-Dihydro-(2H)-Pyrano[2'',3'':3',4']-2',4-Dihydroxy-6'-Methoxychalcone	(E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL447053	21574256	354.15	-4.099	3.517	4.351	5.0	2.0	75.99	4.0	3.0	InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3/b9-6+	DCKAGTTYZUDEDQ-RMKNXTFCSA-N	COc1cc2OC(C)(C)CCc2c(c1C(=O)/C=C/c1ccc(cc1)O)O
NPC166143	Schisanlactone A	n.a.	CHEMBL487866	44560613	464.29	-5.564	4.697	6.434	4.0	0.0	52.6	2.0	5.0	InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23+,25+,29+,30-/m0/s1	VJNOAOVMGNCSPJ-ZCTPSQTASA-N	O=C1C=CC2=CC3=C(CC[C@H]2C(O1)(C)C)[C@]1([C@@](CC3)(C)[C@H](CC1)[C@@H]([C@H]1CC=C(C(=O)O1)C)C)C
NPC166147	QLPJBLZJTMXETL-HBNUPATHSA-N	n.a.	n.a.	n.a.	426.31	-3.458	4.973	7.961	3.0	2.0	49.69	9.0	2.0	InChI=1S/C28H42O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-22(5)23(6)25(29)26(30)27(24)31-28/h11,13,15,29-30H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+/t28-/m0/s1	QLPJBLZJTMXETL-HBNUPATHSA-N	CC(=CCC/C(=C/CC/C(=C/CC[C@@]1(C)CCc2c(C)c(C)c(c(c2O1)O)O)/C)/C)C
NPC166153	GCWAEXHKHIPFIQ-IVANDREYSA-N	n.a.	n.a.	n.a.	308.24	-3.999	2.592	3.136	3.0	3.0	60.69	0.0	4.0	InChI=1S/C19H32O3/c1-17(2)7-12(20)8-18(3)15-5-4-11-6-19(15,9-13(11)21)10-14(22)16(17)18/h11-16,20-22H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,18+,19+/m1/s1	GCWAEXHKHIPFIQ-IVANDREYSA-N	CC1(C)C[C@H](C[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@H]4O)C[C@H]([C@H]12)O)O
NPC166168	Idesin	(2S,3R,4S,5S,6R)-2-[2-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL2385171	21591972	302.1	-0.712	-0.737	-1.01	8.0	6.0	139.84	4.0	2.0	InChI=1S/C13H18O8/c14-4-6-2-1-3-7(16)12(6)21-13-11(19)10(18)9(17)8(5-15)20-13/h1-3,8-11,13-19H,4-5H2/t8-,9-,10+,11-,13+/m1/s1	QHQPAWAPIKTLIR-HMUNZLOLSA-N	OC[C@H]1O[C@@H](Oc2c(O)cccc2CO)[C@@H]([C@H]([C@@H]1O)O)O
NPC166178	FYDIRKLRXHXXHY-UHFFFAOYSA-N	n.a.	n.a.	10780542	468.4	-6.874	5.391	7.031	2.0	0.0	26.3	2.0	5.0	InChI=1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18)	FYDIRKLRXHXXHY-UHFFFAOYSA-N	c1cc(COC(=O)CC(CC(=O)O)(C(=O)O)O)oc1C=O
NPC166179	OKPRNLNBOBRCMN-OAHLLOKOSA-N	n.a.	n.a.	n.a.	306.15	-2.179	1.133	2.105	5.0	0.0	69.67	7.0	1.0	InChI=1S/C17H22O5/c1-6-13(10-21-12(3)19)16(20)22-15-11(2)7-8-14(9-18)17(15,4)5/h6-9,15H,10H2,1-5H3/t15-/m1/s1	OKPRNLNBOBRCMN-OAHLLOKOSA-N	CC=C(COC(=O)C)C(=O)O[C@@H]1C(=CC=C(C=O)C1(C)C)C
NPC166180	Populoside B	[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL465421	16086608	432.14	-2.366	1.765	1.544	9.0	5.0	145.91	8.0	3.0	InChI=1S/C22H24O9/c23-11-17-19(26)20(27)21(28)22(31-17)30-16-4-2-1-3-14(16)12-29-18(25)10-7-13-5-8-15(24)9-6-13/h1-10,17,19-24,26-28H,11-12H2/b10-7+/t17-,19-,20+,21-,22-/m1/s1	VYZFHELHXQAGAS-BICKXTPRSA-N	OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC166184	Denudatin A	(2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one	CHEMBL606463	13336517	340.13	-4.795	2.804	3.192	5.0	0.0	53.99	4.0	4.0	InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20-/m1/s1	GGRIWHJBFXFKGS-OITMNORJSA-N	C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2
NPC166189	KNGBXFMEGLRFHV-PRKJJMSOSA-N	n.a.	n.a.	14776997	249.12	-3.469	3.525	3.5	2.0	1.0	29.1	7.0	1.0	InChI=1S/C14H19NOS/c1-12(2)11-15-14(16)9-5-3-4-7-13-8-6-10-17-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,15,16)/b4-3+,9-5+	KNGBXFMEGLRFHV-PRKJJMSOSA-N	CC(C)CN=C(/C=C/C=C/Cc1cccs1)O
NPC166190	HCXVJBMSMIARIN-VJSFXXLFSA-N	n.a.	n.a.	6746	412.37	-6.653	6.188	7.748	1.0	1.0	20.23	5.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1	HCXVJBMSMIARIN-VJSFXXLFSA-N	CC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC16620	FMYDKWZBAWPPJM-OQQVETGBSA-N	n.a.	n.a.	101999270	250.16	-3.618	3.439	3.453	3.0	2.0	53.6	0.0	3.0	InChI=1S/C15H22O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h8,10-11,13,16H,4-7H2,1-3H3/t8-,10+,11+,13-,15+/m0/s1	FMYDKWZBAWPPJM-OQQVETGBSA-N	C[C@H]1C[C@H](C[C@@H]2C[C@H]3C(=C(C)C(=O)O3)C[C@]12C)O
NPC166201	Dulxanthone E	5,9,10,12-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one	CHEMBL2437087	11795135	398.14	-4.538	3.326	4.012	7.0	0.0	76.36	4.0	4.0	InChI=1S/C22H22O7/c1-22(2)10-9-12-16(25-4)14-15(23)11-7-8-13(24-3)19(26-5)17(11)28-20(14)21(27-6)18(12)29-22/h7-10H,1-6H3	DLIXREHRECIYQJ-UHFFFAOYSA-N	CC1(C)C=Cc2c(c3c(=O)c4ccc(c(c4oc3c(c2O1)OC)OC)OC)OC
NPC166206	LWYKRZJSOCUPJG-UHFFFAOYSA-N	n.a.	n.a.	584957	150.14	-4.73	4.029	4.566	0.0	0.0	0.0	1.0	1.0	InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5H,1,6-8H2,2-4H3	LWYKRZJSOCUPJG-UHFFFAOYSA-N	C=CC1=C(C)CCCC1(C)C
NPC16621	CQWSCMMFUZYKBO-CXFBFUJHSA-N	n.a.	n.a.	15119671	290.26	-6.235	5.196	5.756	1.0	1.0	20.23	0.0	2.0	InChI=1S/C20H34O/c1-15-7-6-8-16(2)10-12-18-19(3,4)17(11-9-15)13-14-20(18,5)21/h8-9,17-18,21H,6-7,10-14H2,1-5H3/b15-9+,16-8+/t17-,18+,20+/m0/s1	CQWSCMMFUZYKBO-CXFBFUJHSA-N	C/C/1=C\C[C@H]2CC[C@](C)([C@H](CC/C(=C/CC1)/C)C2(C)C)O
NPC166213	GPTVOZHQPZXWDW-SOSCMSTKSA-N	n.a.	n.a.	10324077	510.26	-4.929	2.083	3.601	7.0	1.0	102.43	4.0	6.0	InChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29+,30-/m0/s1	GPTVOZHQPZXWDW-SOSCMSTKSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@H](C)C1=C[C@@H]([C@]2([C@@H]3C[C@@H]4[C@@]5(CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)O4)O)OC(=O)C
NPC166225	BHXVNJJNKMZPQB-JOGPCQESSA-N	n.a.	n.a.	n.a.	1064.54	-3.267	1.246	1.09	23.0	14.0	366.29	15.0	9.0	InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47+,48+,49-,50-,51+/m1/s1	BHXVNJJNKMZPQB-JOGPCQESSA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@H]4CC[C@@]23C)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)O)O)O)O1)O)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC166226	FTBUUBIPWKNBRF-UHFFFAOYSA-N	n.a.	n.a.	591597	192.08	-2.693	1.915	2.194	3.0	0.0	35.53	4.0	1.0	InChI=1S/C11H12O3/c1-4-9-5-6-10(14-8(2)12)11(7-9)13-3/h4-7H,1H2,2-3H3	FTBUUBIPWKNBRF-UHFFFAOYSA-N	C=Cc1ccc(c(c1)OC)OC(=O)C
NPC16623	YQKCHRBAJSATCG-QHSRLEHTSA-N	n.a.	n.a.	n.a.	1092.61	-2.859	2.359	2.466	22.0	14.0	357.06	15.0	8.0	InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3/t24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1	YQKCHRBAJSATCG-QHSRLEHTSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC166237	LCROQSRTEMTLQQ-STQMWFEESA-N	n.a.	n.a.	91753138	200.16	-5.303	4.133	5.123	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10,12-13H,1-4H3/t12-,13-/m0/s1	LCROQSRTEMTLQQ-STQMWFEESA-N	CC(C)[C@@H]1C=C[C@H](C)c2ccc(C)cc12
NPC16624	RHABJANPSGWEFC-JRJMQGIASA-N	n.a.	n.a.	5318795	530.25	-4.404	3.136	3.71	9.0	1.0	101.91	9.0	3.0	InChI=1S/C29H38O9/c1-11-15(2)28(30)38-27-18-14-20(33-6)24(35-8)26(37-10)22(18)21-17(12-16(3)29(27,4)31)13-19(32-5)23(34-7)25(21)36-9/h11,13-14,16,27,31H,12H2,1-10H3/b15-11+/t16-,27-,29-/m0/s1	RHABJANPSGWEFC-JRJMQGIASA-N	C/C=C(\C)/C(=O)O[C@H]1c2cc(c(c(c2-c2c(C[C@H](C)[C@]1(C)O)cc(c(c2OC)OC)OC)OC)OC)OC
NPC166249	VXHGIEDDPCHAEB-VTOQADKGSA-N	n.a.	n.a.	n.a.	254.19	-3.271	1.109	2.756	3.0	2.0	57.53	11.0	0.0	InChI=1S/C15H26O3/c1-2-3-4-8-11-14(16)12-9-6-5-7-10-13-15(17)18/h3-4,8,11,14,16H,2,5-7,9-10,12-13H2,1H3,(H,17,18)/p-1/b4-3+,11-8+/t14-/m0/s1	VXHGIEDDPCHAEB-VTOQADKGSA-N	CC/C=C/C=C/[C@@H](CCCCCCCC(=O)[O-])O
NPC16625	VNXIXXWLGRKKST-QLRGAEDESA-N	n.a.	n.a.	11968574	742.45	-3.795	2.548	2.163	13.0	9.0	218.99	11.0	6.0	InChI=1S/C39H66O13/c1-20(2)6-5-7-25(43)23-12-14-37(3)24(23)8-9-28-38(37,4)13-10-21-16-22(11-15-39(21,28)19-42)49-36-34(32(47)30(45)27(18-41)51-36)52-35-33(48)31(46)29(44)26(17-40)50-35/h6,21-36,40-48H,5,7-19H2,1-4H3/t21?,22?,23?,24?,25?,26-,27-,28?,29-,30-,31+,32+,33-,34-,35+,36-,37?,38?,39?/m1/s1	VNXIXXWLGRKKST-QLRGAEDESA-N	CC(=CCCC(C1CCC2(C)C1CCC1C2(C)CCC2CC(CCC12CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C
NPC166261	JRHBRSNGMLYULO-QFIPXVFZSA-N	n.a.	n.a.	13892208	365.16	-4.346	3.016	3.792	5.0	0.0	40.16	2.0	5.0	InChI=1S/C22H23NO4/c1-13-15-5-6-18-21(27-12-26-18)16(15)11-22(13)17-10-20(25-4)19(24-3)9-14(17)7-8-23(22)2/h5-6,9-10H,1,7-8,11-12H2,2-4H3/t22-/m0/s1	JRHBRSNGMLYULO-QFIPXVFZSA-N	C=C1c2ccc3c(c2C[C@]21c1cc(c(cc1CCN2C)OC)OC)OCO3
NPC166263	VGNFZNPQSVHSFZ-FBBSCJJRSA-N	n.a.	n.a.	n.a.	764.22	-3.457	-0.382	-0.058	19.0	10.0	312.8	10.0	6.0	InChI=1S/C35H40O19/c1-13-24(42)27(45)29(47)33(50-13)49-12-21-25(43)28(46)32(53-22(41)11-35(48)6-4-15(36)5-7-35)34(52-21)54-31-26(44)23-19(40)9-16(37)10-20(23)51-30(31)14-2-3-17(38)18(39)8-14/h2-3,8-10,13,21,24-25,27-29,32-34,37-40,42-43,45-48H,4-7,11-12H2,1H3/t13-,21+,24-,25+,27+,28-,29+,32+,33+,34-/m0/s1	VGNFZNPQSVHSFZ-FBBSCJJRSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)OC(=O)CC2(CCC(=O)CC2)O)O)O)O1)O)O)O
NPC166264	MMJKSUJYDHTZJV-WVSKRKQGSA-N	n.a.	n.a.	14412552	372.14	-1.718	0.287	0.316	9.0	6.0	156.91	6.0	2.0	InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11+,14+,15-,16+,17+/m0/s1	MMJKSUJYDHTZJV-WVSKRKQGSA-N	CC[C@H](C)C(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC166265	QOZYWRUDUKDORB-QXUJUKQOSA-N	n.a.	n.a.	n.a.	340.13	-4.601	2.398	3.161	5.0	0.0	65.74	1.0	5.0	InChI=1S/C20H20O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-4,6,8,10,13-15H,5,7,9,11H2,1H3/t13-,14+,15-,19+,20-/m1/s1	QOZYWRUDUKDORB-QXUJUKQOSA-N	C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)[C@@H]1C=CC=C23
NPC166269	HIEGBZPNSCMIJU-IHXOVPCESA-N	n.a.	n.a.	10326189	596.42	-4.028	3.142	4.463	7.0	2.0	82.47	8.0	6.0	InChI=1S/C36H56N2O5/c1-22(37(5)6)24-12-14-34(4)28-11-10-27-32(2,21-39)29(13-15-35(27)20-36(28,35)17-16-33(24,34)3)38(7)31(41)23-18-25(42-8)30(40)26(19-23)43-9/h18-19,22,24,27-29,39-40H,10-17,20-21H2,1-9H3/t22-,24+,27-,28-,29-,32-,33+,34-,35+,36-/m0/s1	HIEGBZPNSCMIJU-IHXOVPCESA-N	C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@H](CC[C@]54C[C@@]35CC[C@]12C)N(C)C(=O)c1cc(c(c(c1)OC)O)OC)N(C)C
NPC166279	Gamma-Eudesmol 11-Alpha-L-Rhamnoside	(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol	CHEMBL477899	11132345	368.26	-4.175	2.818	3.477	5.0	3.0	79.15	3.0	3.0	InChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3/t13-,14+,16-,17+,18+,19-,21+/m0/s1	QKXSRJAHTPTJNG-NERVGUTLSA-N	O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)OC([C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C)(C)C
NPC166287	Lipoic Acid	5-[(3R)-dithiolan-3-yl]pentanoic acid	CHEMBL134342	6112	206.04	-2.857	1.385	2.164	2.0	1.0	37.3	5.0	1.0	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	AGBQKNBQESQNJD-SSDOTTSWSA-N	OC(=O)CCCC[C@H]1SSCC1
NPC166294	N,N-Dimethylacetamide	N,N-dimethylacetamide	CHEMBL11873	31374	87.07	1.03	-0.356	-0.692	2.0	0.0	20.31	1.0	0.0	InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3	FXHOOIRPVKKKFG-UHFFFAOYSA-N	CC(=O)N(C)C
NPC166303	WXQGPFZDVCRBME-QEJZJMRPSA-N	n.a.	n.a.	442402	204.19	-4.84	3.837	5.537	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1	WXQGPFZDVCRBME-QEJZJMRPSA-N	CC1=CC[C@]2(C)CCCC(C)(C)[C@]32C[C@@H]13
NPC166313	5-N-Tricosylresorcinol	5-tricosylbenzene-1,3-diol	CHEMBL1795557	155462	432.4	-4.675	5.041	11.238	2.0	2.0	40.46	22.0	1.0	InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3	OHTBGMREZYLZQD-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
NPC16632	GMESSRPWBYEAPG-ZWVMGRIOSA-N	n.a.	n.a.	102005790	348.23	-3.739	3.578	4.171	4.0	3.0	69.92	2.0	3.0	InChI=1S/C21H32O4/c1-11(2)12-10-13-14(16(23)18(12)25-6)21(5)9-7-8-20(3,4)19(21)17(24)15(13)22/h10-11,15,17,19,22-24H,7-9H2,1-6H3/t15-,17+,19+,21-/m1/s1	GMESSRPWBYEAPG-ZWVMGRIOSA-N	CC(C)c1cc2c(c(c1OC)O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]([C@@H]2O)O
NPC166328	VEDTYRJAYMXHSG-CGMFVZHESA-N	n.a.	n.a.	14335968	474.37	-4.297	3.736	4.017	4.0	4.0	80.92	2.0	5.0	InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+/m0/s1	VEDTYRJAYMXHSG-CGMFVZHESA-N	C[C@]1(C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](C1)O)O)CO
NPC166331	LWSPRPDSPCBAKK-KQMVXKINSA-N	n.a.	n.a.	n.a.	709.4	-3.483	1.203	2.522	13.0	7.0	206.68	8.0	7.0	InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33-,34+,35+,36-,37+/m0/s1	LWSPRPDSPCBAKK-KQMVXKINSA-N	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34[C@@H]([C@@H](C[C@H]5[C@]3(C)CC[C@@H]([C@]5(O)O4)OC(=O)[C@](C)([C@H](C)O)O)O)[C@]12O)O
NPC16634	FDXPFHFRXMBVEU-GCKMJXCFSA-N	n.a.	n.a.	102317093	372.16	-4.691	3.182	3.251	6.0	1.0	66.38	6.0	4.0	InChI=1S/C21H24O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16+,21+/m0/s1	FDXPFHFRXMBVEU-GCKMJXCFSA-N	COc1ccc(C[C@@H]2[C@@H](Cc3ccc4c(c3)OCO4)CO[C@H]2O)cc1OC
NPC166341	ZTLWBQOFTIFRHI-UHFFFAOYSA-N	n.a.	n.a.	43551	210.14	-6.276	4.649	5.514	0.0	0.0	0.0	3.0	2.0	InChI=1S/C16H18/c1-3-13-10-11-16(12-14(13)4-2)15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3	ZTLWBQOFTIFRHI-UHFFFAOYSA-N	CCc1ccc(cc1CC)c1ccccc1
NPC166345	GKRURBWFDHPOHK-BMQMDXDDSA-N	n.a.	n.a.	71604971	469.18	-3.46	1.122	1.281	9.0	1.0	98.98	0.0	9.0	InChI=1S/C26H23N5O4/c1-28-19-13-29-23-26(35,15-7-3-5-9-17(15)31(23)24(34)25(29)10-11-25)12-18(22(28)33)30-20(19)27-16-8-4-2-6-14(16)21(30)32/h2-9,18-19,23,35H,10-13H2,1H3/t18-,19-,23+,26-/m1/s1	GKRURBWFDHPOHK-BMQMDXDDSA-N	CN1[C@@H]2CN3[C@@H]4[C@@](C[C@H](C1=O)n1c2nc2ccccc2c1=O)(c1ccccc1N4C(=O)C13CC1)O
NPC166346	Dendocarbin A	(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one	CHEMBL512505	10911949	250.16	-4.104	2.965	3.437	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h5,10-11,13,17H,4,6-8H2,1-3H3/t10-,11+,13+,15-/m0/s1	SNBMCLVOVBJJOU-MDHDOXDCSA-N	O[C@@H]1OC(=O)C2=CC[C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C
NPC166347	XVFFSHOUXDIMLE-UHFFFAOYSA-N	n.a.	n.a.	545772	138.07	-1.548	1.366	1.088	2.0	0.0	30.21	2.0	1.0	InChI=1S/C8H10O2/c1-6-3-4-10-8(6)5-7(2)9/h3-4H,5H2,1-2H3	XVFFSHOUXDIMLE-UHFFFAOYSA-N	Cc1ccoc1CC(=O)C
NPC166348	OESQERKJPOLEIL-NHCUHLMSSA-N	n.a.	n.a.	60153326	434.19	-3.301	2.389	2.052	8.0	2.0	95.84	12.0	2.0	InChI=1S/C23H30O8/c1-7-8-14-9-16(26-2)23(17(10-14)27-3)31-20(13-24)21(25)15-11-18(28-4)22(30-6)19(12-15)29-5/h7,9-12,20-21,24-25H,1,8,13H2,2-6H3/t20-,21-/m1/s1	OESQERKJPOLEIL-NHCUHLMSSA-N	C=CCc1cc(c(c(c1)OC)O[C@H](CO)[C@@H](c1cc(c(c(c1)OC)OC)OC)O)OC
NPC166354	XQVRVLVORPSYNU-LSDHHAIUSA-N	n.a.	n.a.	n.a.	256.07	-3.293	1.316	2.329	4.0	0.0	44.76	2.0	2.0	InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/t14-,15+/m0/s1	XQVRVLVORPSYNU-LSDHHAIUSA-N	CC#CC#CC=C1C=C[C@]2([C@H](C=CO2)OC(=O)C)O1
NPC166362	Camphene	3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane	CHEMBL2268550	6616	136.13	-4.713	3.701	3.781	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3	CRPUJAZIXJMDBK-UHFFFAOYSA-N	C=C1C2CCC(C1(C)C)C2
NPC166373	ZNTKLBZCLHHWHW-QBMMPPHCSA-N	n.a.	n.a.	101672380	758.45	-3.34	3.341	2.908	14.0	9.0	228.22	9.0	7.0	InChI=1S/C39H66O14/c1-17(2)8-13-39(48)18(3)25-33(53-39)29(44)26-21-7-6-19-14-20(9-11-37(19,4)22(21)10-12-38(25,26)5)49-36-34(31(46)28(43)24(16-41)51-36)52-35-32(47)30(45)27(42)23(15-40)50-35/h17-36,40-48H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38+,39?/m0/s1	ZNTKLBZCLHHWHW-QBMMPPHCSA-N	CC(C)CCC1([C@@H](C)[C@H]2[C@H]([C@H]([C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O1)O
NPC166383	UMRPOGLIBDXFNK-WSKRMRRTSA-N	n.a.	n.a.	n.a.	468.4	-7.379	5.829	8.284	2.0	0.0	26.3	2.0	5.0	InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24+,25+,26-,29+,30-,31+,32+/m0/s1	UMRPOGLIBDXFNK-WSKRMRRTSA-N	CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C
NPC166399	IRZQJXCCKXGQFV-UHFFFAOYSA-N	n.a.	n.a.	519966	152.12	-2.097	2.284	2.363	1.0	1.0	20.23	2.0	1.0	InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6,8,11H,4-5,7H2,1-2H3	IRZQJXCCKXGQFV-UHFFFAOYSA-N	CC(C)C1=CCC(=CC1)CO
NPC166402	KLMZPLYXGZZBCX-CJSYXLNHSA-N	n.a.	n.a.	72369	318.22	-4.716	3.07	3.411	3.0	1.0	46.53	0.0	5.0	InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15-,17-,18-,19+,20+/m1/s1	KLMZPLYXGZZBCX-CJSYXLNHSA-N	C[C@@]12CCC[C@]3(COC2=O)[C@@H]1CC[C@]12C[C@@H](CC[C@@H]32)[C@@](C)(C1)O
NPC166404	HYWCWQGEUBMHHH-XLXSTTGISA-N	n.a.	n.a.	n.a.	542.18	-3.854	0.464	1.142	11.0	3.0	165.89	0.0	8.0	InChI=1S/C28H30O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-26(22,35)20(32)37-16)17-13(7-8-25(28,34)21(33)38-24)23(2)12(9-14(17)29)5-4-6-15(23)30/h4,6,9,13-14,16-18,29,34-35H,5,7-8,10-11H2,1-3H3/t13-,14-,16-,17+,18+,22+,23+,24+,25-,26+,27-,28+/m1/s1	HYWCWQGEUBMHHH-XLXSTTGISA-N	C[C@]12C[C@@H]3[C@@]4(C)[C@@]56[C@H]1C(=O)[C@]([C@H]1[C@@H](CC[C@]5(C(=O)O4)O)[C@]4(C)C(=C[C@H]1O)CC=CC4=O)(OC[C@@]2(C(=O)O3)O)O6
NPC166409	JPKPHLVETUEKFT-ZUTBWFKHSA-N	n.a.	n.a.	n.a.	302.22	-2.913	2.468	2.917	2.0	1.0	37.3	0.0	4.0	InChI=1S/C20H30O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-15,21H,5-8,11-12H2,1-4H3/t13-,14+,15-,18-,19-,20+/m1/s1	JPKPHLVETUEKFT-ZUTBWFKHSA-N	CC1(C)[C@H]2CC[C@]34C=C[C@](C)(C3)C(=O)C[C@H]4[C@]2(C)CC[C@H]1O
NPC166419	IZZKMFBIJVLUFA-UHFFFAOYSA-N	n.a.	n.a.	600681	283.12	-2.261	2.639	2.402	4.0	2.0	50.72	2.0	4.0	InChI=1S/C17H17NO3/c19-13-3-1-11(2-4-13)7-15-14-9-17-16(20-10-21-17)8-12(14)5-6-18-15/h1-4,8-9,15,18-19H,5-7,10H2	IZZKMFBIJVLUFA-UHFFFAOYSA-N	c1cc(ccc1CC1c2cc3c(cc2CCN1)OCO3)O
NPC166424	Dl-Anabasine	3-piperidin-2-ylpyridine	CHEMBL280963	2181	162.12	0.344	0.949	0.941	2.0	1.0	24.92	1.0	2.0	InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2	MTXSIJUGVMTTMU-UHFFFAOYSA-N	C1CCC(NC1)c1cccnc1
NPC166427	CKPJPJSVQMEGBC-BQWLWACMSA-N	n.a.	n.a.	n.a.	387.14	-3.069	1.665	2.193	7.0	2.0	96.3	1.0	3.0	InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11+,13-,14+,17-,18+/m1/s1	CKPJPJSVQMEGBC-BQWLWACMSA-N	C[C@@H]1C[C@]([C@H](C)Cl)(C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23)O
NPC16643	SKTPDMVZRXKPSB-DNXMCBAUSA-N	n.a.	n.a.	5316621	564.27	-5.03	2.424	3.36	8.0	1.0	116.2	8.0	5.0	InChI=1S/C33H40O8/c1-18-24(36)17-23-28(39-20(3)34)33-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-31(33,7)29(40-21(4)35)27(38)32(18,33)30(23,5)6/h8-14,18,23,25,27-29,38H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25+,27+,28-,29+,31+,32?,33?/m1/s1	SKTPDMVZRXKPSB-DNXMCBAUSA-N	C[C@@H]1C(=O)C[C@H]2[C@H](C34C(=C)[C@H](CC[C@@]3(C)[C@H]([C@@H](C14C2(C)C)O)OC(=O)C)OC(=O)/C=C/c1ccccc1)OC(=O)C
NPC166432	ZBVQSGGQLPHKKZ-MYJWUSKBSA-N	n.a.	n.a.	5316782	356.13	-3.903	2.684	3.496	6.0	3.0	96.22	2.0	4.0	InChI=1S/C20H20O6/c1-20(2,24)17-7-12-16(25-17)9-14(23)18-13(22)8-15(26-19(12)18)10-3-5-11(21)6-4-10/h3-6,9,15,17,21,23-24H,7-8H2,1-2H3/t15-,17?/m0/s1	ZBVQSGGQLPHKKZ-MYJWUSKBSA-N	CC(C)(C1Cc2c(cc(c3C(=O)C[C@@H](c4ccc(cc4)O)Oc23)O)O1)O
NPC166433	ISPPLOMGZOFTJR-CVHPTAFNSA-N	n.a.	n.a.	101273519	362.16	-0.535	-1.279	-0.867	9.0	5.0	145.91	7.0	2.0	InChI=1S/C16H26O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,8-14,16-21H,1,3-7H2/t8-,9-,10-,11+,12+,13-,14+,16+/m0/s1	ISPPLOMGZOFTJR-CVHPTAFNSA-N	C=C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H]1CCOC(=O)[C@H]1CO
NPC166442	BBULJOHFYQCRDQ-UHFFFAOYSA-N	n.a.	n.a.	53399178	156.19	-5.807	4.857	5.873	0.0	0.0	0.0	7.0	0.0	InChI=1S/C21H24O6.C7H14O5/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2;1-3-5(9)7(11)6(10)4(2-8)12-3/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3;3-11H,2H2,1H3	BBULJOHFYQCRDQ-UHFFFAOYSA-N	COc1ccc(CC2COC(=O)C2Cc2ccc(c(c2)OC)O)cc1OC.CC1C(C(C(C(CO)O1)O)O)O
NPC166445	FELQSDLZFDTZJN-UHFFFAOYSA-N	n.a.	n.a.	14412216	274.08	-2.947	1.715	2.521	5.0	4.0	97.99	0.0	3.0	InChI=1S/C15H14O5/c1-15(20)5-8-2-7-3-9(16)4-10(17)12(7)14(19)13(8)11(18)6-15/h2-4,16-17,19-20H,5-6H2,1H3	FELQSDLZFDTZJN-UHFFFAOYSA-N	CC1(Cc2cc3cc(cc(c3c(c2C(=O)C1)O)O)O)O
NPC166454	HKQZUYOVMYOFIT-UHFFFAOYSA-N	n.a.	n.a.	170157	377.26	-3.056	0.556	1.016	5.0	3.0	73.16	2.0	6.0	InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3	HKQZUYOVMYOFIT-UHFFFAOYSA-N	CCN1CC2(C)CCC(C34C5CC6C(CC(C(CC23)C14)(C5C6O)O)OC)O
NPC166456	Cinchonain Ia	(2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one	CHEMBL401058	10456516	452.11	-4.145	1.763	2.575	9.0	6.0	156.91	2.0	5.0	InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1	LKCOZWLUAKSRQM-IBUUURQNSA-N	O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O
NPC166458	(E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-2,3,6,7,8,9,11,12,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide	(E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide	CHEMBL136251	11373632	424.35	-5.318	3.918	4.84	3.0	1.0	32.34	5.0	4.0	InChI=1S/C28H44N2O/c1-8-18(2)26(31)29-21-13-15-27(4)20(17-21)9-10-22-24-12-11-23(19(3)30(6)7)28(24,5)16-14-25(22)27/h8,12,17,19,21-23,25H,9-11,13-16H2,1-7H3,(H,29,31)/b18-8+/t19-,21-,22-,23+,25-,27-,28+/m0/s1	WKBYYEDQGZSMCP-CNLUTGEBSA-N	C/C=C(/C(=N[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C
NPC166461	AAENCVOQIBUWAY-JIOPJBQMSA-N	n.a.	n.a.	n.a.	462.26	-5.297	3.78	4.801	7.0	0.0	91.43	11.0	2.0	InChI=1S/C26H38O7/c1-8-18(6)24(28)31-15-26-21(33-26)12-11-19(25(29)30-7)9-10-20(17(4)5)14-22(26)32-23(27)13-16(2)3/h9,13,18,20-22H,4,8,10-12,14-15H2,1-3,5-7H3/b19-9-/t18-,20+,21-,22+,26+/m1/s1	AAENCVOQIBUWAY-JIOPJBQMSA-N	CC[C@@H](C)C(=O)OC[C@]12[C@@H](CC/C(=C/C[C@@H](C[C@@H]1OC(=O)C=C(C)C)C(=C)C)/C(=O)OC)O2
NPC166467	ZFJQEOCQSGFKLB-CKBZETQCSA-N	n.a.	n.a.	n.a.	319.18	-3.111	0.958	2.309	5.0	4.0	100.62	8.0	1.0	InChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23)/b13-9+/t11-,12-,16+/m0/s1	ZFJQEOCQSGFKLB-CKBZETQCSA-N	C[C@@H](C[C@H](C)[C@@H](CC(=O)c1ccc(cc1)N)O)/C=C(\C)/C(=O)O
NPC166468	KQTBMRBMNBEPAZ-MUACKCICSA-N	n.a.	n.a.	11070131	434.34	-4.223	3.623	4.011	4.0	4.0	80.92	5.0	4.0	InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3/t18-,19+,20-,21-,22-,23-,25-,26-,27-/m0/s1	KQTBMRBMNBEPAZ-MUACKCICSA-N	CC(C)(CCC[C@@](C)([C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O
NPC16647	WLFMEQAKLOQAMK-KURKYZTESA-N	n.a.	n.a.	11461634	152.12	-1.609	1.78	1.553	1.0	1.0	20.23	1.0	2.0	InChI=1S/C18H19NO5/c1-22-14-8-18-4-2-15(20)19(18)5-3-10-6-12-13(24-9-23-12)7-11(10)16(18)17(14)21/h6-8,16-17,21H,2-5,9H2,1H3/t16-,17-,18+/m1/s1	WLFMEQAKLOQAMK-KURKYZTESA-N	COC1=C[C@@]23CCC(=O)N3CCc3cc4c(cc3[C@@H]2[C@@H]1O)OCO4
NPC166474	HVBGZKVTJLINJW-UHFFFAOYSA-N	n.a.	n.a.	5315746	384.2	-3.583	1.994	2.173	6.0	2.0	73.24	3.0	5.0	InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3	HVBGZKVTJLINJW-UHFFFAOYSA-N	CCC12C=CCN3CCC4(c5ccccc5N(C)C4C(C2O)(C(=O)OC)O)C13
NPC166477	ALZVZHLQANZNQJ-UHFFFAOYSA-N	n.a.	n.a.	5492675	367.11	-4.703	2.072	2.064	7.0	1.0	87.11	4.0	4.0	InChI=1S/C20H17NO6/c1-24-17-10-7-8-21-15-12(10)13(19(26-3)20(17)27-4)9-5-6-11(22)16(23)18(25-2)14(9)15/h5-8,21H,1-4H3	ALZVZHLQANZNQJ-UHFFFAOYSA-N	COc1c2cc[nH]c3=c2c(c2C=CC(=O)C(=O)C(=c32)OC)c(c1OC)OC
NPC166480	Cudraphenone D	[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone	CHEMBL458135	509243	382.18	-3.314	3.566	6.419	5.0	4.0	97.99	6.0	2.0	InChI=1S/C23H26O5/c1-13(2)8-10-15-16(6-5-7-18(15)24)22(27)21-20(26)12-19(25)17(23(21)28)11-9-14(3)4/h5-9,12,24-26,28H,10-11H2,1-4H3	RJRXEFUEAJKCQJ-UHFFFAOYSA-N	CC(=CCc1c(cccc1O)C(=O)c1c(cc(c(CC=C(C)C)c1O)O)O)C
NPC166482	5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6,8-Dimethyl-2,3-Dihydrochromen-4-One	5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one	CHEMBL1224582	91144	300.1	-3.571	2.285	3.461	5.0	3.0	86.99	1.0	3.0	InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3	DYHOLQACRGJEHX-UHFFFAOYSA-N	Oc1ccc(cc1)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O
NPC166487	(2E,4E,6E)-N-Isobutyl-7-(2-Thienyl)-2,4,6-Heptatrienamide	(2E,4E,6E)-N-(2-methylpropyl)-7-thiophen-2-ylhepta-2,4,6-trienamide	CHEMBL2442636	73349612	261.12	-4.196	3.691	3.004	2.0	1.0	29.1	7.0	1.0	InChI=1S/C15H19NOS/c1-13(2)12-16-15(17)10-6-4-3-5-8-14-9-7-11-18-14/h3-11,13H,12H2,1-2H3,(H,16,17)/b4-3+,8-5+,10-6+	HGIRIKHYYMPDAG-IZMYCKBJSA-N	CC(C)CN=C(/C=C/C=C/C=C/c1cccs1)O
NPC166488	SHEGWCYJSDOTOG-ICUNEYGKSA-N	n.a.	n.a.	11634368	1944.17	-1.956	1.812	3.064	46.0	27.0	761.85	66.0	3.0	InChI=1S/C22H24O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-19,21-27,29-30H,7H2,1H3/t12-,14-,17+,18-,19-,21+,22+/m1/s1	SHEGWCYJSDOTOG-ICUNEYGKSA-N	COc1c(cc2c(c1O)C(=O)[C@@H]([C@@H](c1ccc(cc1)O)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC16649	1-Hydroxy-3-Methoxybenzene	3-methoxyphenol	CHEMBL57891	9007	124.05	-0.524	1.448	1.505	2.0	1.0	29.46	1.0	1.0	InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3	ASHGTJPOSUFTGB-UHFFFAOYSA-N	COc1cccc(c1)O
NPC166493	JFRPOXQFKDIZLO-UHFFFAOYSA-N	n.a.	n.a.	14523293	304.09	-2.942	1.741	2.373	6.0	4.0	99.38	1.0	3.0	InChI=1S/C16H16O6/c1-6-4-8-5-9-11(13(18)10(8)7(2)22-6)14(19)15(20)16(21-3)12(9)17/h5-7,17-18H,4H2,1-3H3	JFRPOXQFKDIZLO-UHFFFAOYSA-N	CC1Cc2cc3c(c(c2C(C)O1)O)C(=O)C(=O)C(=C3O)OC
NPC166496	BRKREXSOPCTPTI-UPVUKQMHSA-N	n.a.	n.a.	n.a.	386.29	-4.207	4.125	4.234	4.0	0.0	49.74	3.0	4.0	InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16+,17-,18+,19+,20+,23-,24-/m1/s1	BRKREXSOPCTPTI-UPVUKQMHSA-N	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(=CC[C@]4(C)[C@H]3CC[C@]12C)N=CO)N(C)C
NPC166498	YJXDCLDHHJRTGV-WBYYIXQISA-N	n.a.	n.a.	11803607	831.35	-4.656	2.359	3.153	15.0	4.0	221.29	15.0	6.0	InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1	YJXDCLDHHJRTGV-WBYYIXQISA-N	C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@](C)([C@H](C[C@@H]3[C@]2(CO3)OC(=O)C)O)C(=O)[C@@H](C2=C(C)[C@H](C[C@@]1(C2(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)OC(=O)C
NPC16651	1-(4-Hydroxy-3-Methoxyphenyl)Propan-1-One	1-(4-hydroxy-3-methoxyphenyl)propan-1-one	CHEMBL452723	15782	180.08	-2.39	1.798	1.983	3.0	1.0	46.53	3.0	1.0	InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3	FBGXENQFSMMBNY-UHFFFAOYSA-N	CCC(=O)c1ccc(c(c1)OC)O
NPC166521	Hokbusine A	n.a.	CHEMBL439232	44445633	603.3	-4.019	1.488	1.341	11.0	3.0	136.38	9.0	7.0	InChI=1S/C32H45NO10/c1-33-14-29(15-38-2)18(34)12-19(39-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(42-6,25(35)27(30)41-5)21(24(31)33)22(40-4)23(29)31/h7-11,17-27,34-35,37H,12-15H2,1-6H3/t17-,18-,19+,20-,21?,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1	GPKLKIFNFCDMHE-XITSQESGSA-N	COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC)[C@H](C[C@H]1O)OC
NPC166525	PWBQERDUTAUICC-AVFOEOQDSA-N	n.a.	n.a.	n.a.	374.14	-2.832	2.118	2.697	7.0	2.0	106.2	5.0	3.0	InChI=1S/C20H22O7/c1-5-10(2)19(23)25-9-11-6-13(21)17-15(26-11)8-14-12(18(17)22)7-16(27-14)20(3,4)24/h5-6,8,16,22,24H,7,9H2,1-4H3/b10-5-/t16-/m0/s1	PWBQERDUTAUICC-AVFOEOQDSA-N	C/C=C(/C)\C(=O)OCc1cc(=O)c2c(cc3c(C[C@@H](C(C)(C)O)O3)c2O)o1
NPC166530	FDRRKJHGACAWCZ-CBKTVSPZSA-N	n.a.	n.a.	10562641	250.16	-3.512	1.582	3.428	3.0	1.0	49.83	1.0	3.0	InChI=1S/C15H22O3/c1-14(2)10-6-7-15(3)12(18-15)5-4-9(13(16)17)8-11(10)14/h8,10-12H,4-7H2,1-3H3,(H,16,17)/p-1/b9-8+/t10-,11+,12-,15-/m1/s1	FDRRKJHGACAWCZ-CBKTVSPZSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@@H](CC/C(=C\[C@H]12)/C(=O)[O-])O3
NPC166543	WOLWLEQYUFDNTA-UHFFFAOYSA-N	n.a.	n.a.	276145	367.14	-5.191	2.743	3.644	6.0	0.0	57.23	0.0	5.0	InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3	WOLWLEQYUFDNTA-UHFFFAOYSA-N	CC1c2ccc3c(c2CN(C)CCc2cc4c(cc2C1=O)OCO4)OCO3
NPC166547	YWWVBROFNGKKDP-WEOGIKIXSA-N	n.a.	n.a.	n.a.	508.43	-7.23	6.647	7.797	2.0	0.0	26.3	3.0	5.0	InChI=1S/C35H56O2/c1-11-22(2)30(36)37-28-16-18-33(8)26(31(28,5)6)15-19-35(10)27(33)13-12-25-29-24(4)23(3)14-17-32(29,7)20-21-34(25,35)9/h11,24-29H,3,12-21H2,1-2,4-10H3/b22-11+/t24-,25-,26+,27-,28+,29-,32-,33+,34-,35-/m1/s1	YWWVBROFNGKKDP-WEOGIKIXSA-N	C/C=C(\C)/C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C)C(=C)CC[C@]4(C)CC[C@@]32C)C1(C)C
NPC166551	BRXMYFHIYLHURN-JFWWQWTCSA-N	n.a.	n.a.	n.a.	456.19	-4.662	1.957	1.656	9.0	1.0	97.77	5.0	9.0	InChI=1S/C24H28N2O7/c1-30-15-12-16-25-11-10-22-13-6-4-5-7-14(13)26(20(28)32-3)23(22)9-8-21(15,17(22)25)18(33-16)24(23,29)19(27)31-2/h4-7,15-18,29H,8-12H2,1-3H3/t15-,16-,17-,18+,21+,22+,23-,24+/m0/s1	BRXMYFHIYLHURN-JFWWQWTCSA-N	CO[C@H]1C[C@H]2N3CC[C@@]45c6ccccc6N(C(=O)OC)[C@]65CC[C@@]1([C@H]34)[C@H]([C@]6(C(=O)OC)O)O2
NPC166552	WPMPQHGQKMKABD-KIFCXFACSA-N	n.a.	n.a.	16723827	485.31	-4.873	3.55	4.476	6.0	2.0	79.23	2.0	6.0	InChI=1S/C29H43NO5/c1-15-12-22-25(30(14-15)27(33)34-5)17(3)29(35-22)11-9-20-21-7-6-18-13-19(31)8-10-28(18,4)24(21)26(32)23(20)16(29)2/h6,15,17,19-22,24-26,31-32H,7-14H2,1-5H3/t15-,17+,19-,20-,21-,22+,24+,25-,26+,28-,29-/m0/s1	WPMPQHGQKMKABD-KIFCXFACSA-N	C[C@H]1C[C@@H]2[C@H]([C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5[C@@H](C4=C3C)O)O)O2)N(C1)C(=O)OC
NPC166553	IAIHUHQCLTYTSF-QXFUBDJGSA-N	n.a.	n.a.	6973643	154.14	-2.31	3.19	3.093	1.0	1.0	20.23	0.0	2.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1	IAIHUHQCLTYTSF-QXFUBDJGSA-N	CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1O
NPC16656	OVBOQVAIYMSUDT-CJUKKOHQSA-N	n.a.	n.a.	16750109	288.25	-4.97	4.025	4.516	1.0	1.0	20.23	6.0	1.0	InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+/t17-/m1/s1	OVBOQVAIYMSUDT-CJUKKOHQSA-N	C/C(=C\C=C\[C@@H](C)CCO)/C=C/C1=C(C)CCCC1(C)C
NPC166575	INQRQNBRZBTVDK-RCCXHYSISA-N	n.a.	n.a.	n.a.	673.4	-3.927	3.222	3.355	13.0	4.0	176.98	5.0	4.0	InChI=1S/C34H59NO12/c1-15-13-34(14-42-34)31(40)18(4)26(37)17(3)21(7)45-32(41)20(6)30(46-25-12-24(36)27(38)22(8)44-25)19(5)29(15)47-33-28(39)23(35(9)10)11-16(2)43-33/h15-30,33,36-39H,11-14H2,1-10H3/t15-,16+,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30-,33+,34+/m0/s1	INQRQNBRZBTVDK-RCCXHYSISA-N	C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@H]([C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H]([C@H](C)[C@H]1O[C@@H]1[C@H]([C@H](C[C@@H](C)O1)N(C)C)O)O[C@@H]1C[C@H]([C@H]([C@@H](C)O1)O)O)O
NPC166577	CVUANYCQTOGILD-XZNOPERXSA-N	n.a.	n.a.	10130839	232.15	-4.292	3.09	3.23	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12?,13?,15-/m1/s1	CVUANYCQTOGILD-XZNOPERXSA-N	C=C1CCC[C@]2(C)CC3[C@H](CC12)C(=C)C(=O)O3
NPC166581	QMMBMORKOJXJCG-LJVRIXGWSA-N	n.a.	n.a.	101414984	1224.61	-2.683	1.006	0.861	27.0	17.0	436.21	14.0	10.0	InChI=1S/C58H96O27/c1-53(2)14-24-23-8-9-31-55(5)12-11-33(54(3,4)30(55)10-13-56(31,6)57(23,7)15-32(64)58(24,22-62)34(16-53)83-49-44(74)40(70)36(66)26(17-59)78-49)82-51-46(85-50-45(75)41(71)37(67)27(18-60)79-50)39(69)29(21-77-51)81-52-47(42(72)38(68)28(19-61)80-52)84-48-43(73)35(65)25(63)20-76-48/h8,24-52,59-75H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1	QMMBMORKOJXJCG-LJVRIXGWSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]2(CO)[C@H](C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC166584	UXAJJVDCDOFKCY-BONVTDFDSA-N	n.a.	CHEMBL458847	44559428	314.08	-4.389	2.951	2.71	6.0	1.0	66.38	1.0	5.0	InChI=1S/C17H14O6/c1-19-17-11(18)3-2-8-15-10(6-20-16(8)17)9-4-13-14(22-7-21-13)5-12(9)23-15/h2-5,10,15,18H,6-7H2,1H3/t10-,15-/m0/s1	UXAJJVDCDOFKCY-BONVTDFDSA-N	COc1c(ccc2[C@H]3[C@@H](COc12)c1cc2c(cc1O3)OCO2)O
NPC166585	QZHZIHNILHRPAS-UCHVXLTOSA-N	n.a.	n.a.	n.a.	630.17	-4.578	2.286	3.596	12.0	8.0	206.6	5.0	7.0	InChI=1S/C34H30O12/c35-17-5-1-14(2-6-17)24-25(16-9-19(37)11-20(38)10-16)27-23(45-34-31(42)30(41)22(40)13-44-34)12-21(39)26-28(27)29(24)32(46-33(26)43)15-3-7-18(36)8-4-15/h1-12,22,24-25,29-32,34-42H,13H2/t22-,24+,25-,29-,30-,31+,32+,34-/m1/s1	QZHZIHNILHRPAS-UCHVXLTOSA-N	c1cc(ccc1[C@H]1[C@@H](c2cc(cc(c2)O)O)c2c(cc(c3c2[C@@H]1[C@H](c1ccc(cc1)O)OC3=O)O)O[C@@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)O
NPC166589	XGVJWXAYKUHDOO-DDWPSWQVSA-N	n.a.	n.a.	6540810	287.12	-1.851	1.256	0.413	5.0	2.0	62.16	0.0	5.0	InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15-,16-/m0/s1	XGVJWXAYKUHDOO-DDWPSWQVSA-N	C1CN2Cc3cc4c(cc3[C@H]3[C@@H]2C1=C[C@@H]([C@@H]3O)O)OCO4
NPC166591	1-(3,5-Dimethoxyphenyl)Ethanone	1-(3,5-dimethoxyphenyl)ethanone	CHEMBL1549987	95997	180.08	-2.283	2.064	2.056	3.0	0.0	35.53	3.0	1.0	InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3	YJKHOUIVWKQRSL-UHFFFAOYSA-N	COc1cc(OC)cc(c1)C(=O)C
NPC166593	GPTAWZLFSGYZGC-GWGVWUHLSA-N	n.a.	n.a.	101289637	647.29	-3.393	0.797	0.974	13.0	4.0	173.68	10.0	7.0	InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24-,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1	GPTAWZLFSGYZGC-GWGVWUHLSA-N	CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C)[C@H]3[C@]4([C@H](C[C@H]5O)OC)[C@@]3(C[C@@]([C@@H]([C@H]13)OC(=O)c1ccccc1)([C@H]([C@@H]2O)OC)O)O)COC)OC
NPC166597	JGZGBQHYQFWJHN-YPZHRIJRSA-N	n.a.	n.a.	42607924	594.19	-4.149	1.15	0.563	14.0	7.0	214.06	7.0	5.0	InChI=1S/C28H34O14/c1-11-21(33)22(34)23(35)27(38-11)42-26-24(36)25(37-2)19(10-29)41-28(26)39-14-7-15(31)20-16(32)9-17(40-18(20)8-14)12-3-5-13(30)6-4-12/h3-8,11,17,19,21-31,33-36H,9-10H2,1-2H3/t11?,17?,19?,21-,22?,23-,24-,25+,26?,27-,28+/m0/s1	JGZGBQHYQFWJHN-YPZHRIJRSA-N	CC1[C@@H](C([C@@H]([C@@H](O1)OC1[C@H]([C@@H](C(CO)O[C@H]1Oc1cc(c2C(=O)CC(c3ccc(cc3)O)Oc2c1)O)OC)O)O)O)O
NPC166603	YOTUXHIWBVZAJQ-DIZROUMASA-N	n.a.	n.a.	57506221	467.29	-3.911	1.902	1.185	8.0	3.0	100.85	6.0	6.0	InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1	YOTUXHIWBVZAJQ-DIZROUMASA-N	CC[NH+]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)([C@@]([C@H]([C@H]23)OC)([C@@H]14)O)O)OC)OC)CO
NPC166604	DIEFFKCJCDUOGU-LEOLPFTFSA-N	n.a.	n.a.	11340195	479.32	-4.0	4.072	5.077	7.0	1.0	93.14	17.0	2.0	InChI=1S/C26H38O7/c1-18(2)15-22(27)30-14-10-20-24(5,12-8-11-23(3,4)33-28)13-9-19-17-31-21-16-25(6,29-7)32-26(19,20)21/h8-11,14-15,20-21,28H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t20-,21+,24+,25-,26-/m1/s1	DIEFFKCJCDUOGU-LEOLPFTFSA-N	CC(=CC(=O)O/C=C/[C@@H]1[C@@](C)(C/C=C/C(C)(C)OO)CC=C2CO[C@H]3C[C@](C)(OC)O[C@@]123)C
NPC166616	DFLLMUXSZJESOF-UHFFFAOYSA-N	n.a.	n.a.	13997263	220.18	-3.413	2.646	2.892	1.0	1.0	20.23	2.0	2.0	InChI=1S/C20H17NO6/c1-21-5-4-11-6-16-17(25-9-24-16)7-14(11)20(21)19(22)12-2-3-15-18(26-10-23-15)13(12)8-27-20/h2-3,6-7H,4-5,8-10H2,1H3	DFLLMUXSZJESOF-UHFFFAOYSA-N	CN1CCc2cc3c(cc2C21C(=O)c1ccc4c(c1CO2)OCO4)OCO3
NPC166623	YHGFFFOYMOXFLH-CPRBRYNJSA-N	n.a.	n.a.	101622422	408.34	-6.928	5.754	7.007	1.0	0.0	17.07	6.0	4.0	InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,18-21,25,27H,7-9,12-17H2,1-6H3/t20-,21-,25-,27+,28+,29-/m1/s1	YHGFFFOYMOXFLH-CPRBRYNJSA-N	CC[C@H](CC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
NPC166625	HUHPZZGDDVIBQX-QLRYCWKXSA-N	n.a.	n.a.	101103169	1000.52	-3.157	1.408	2.361	20.0	11.0	321.28	12.0	8.0	InChI=1S/C50H80O20/c1-21-11-14-50(16-15-48(7)25(31(50)22(21)2)9-10-30-46(5)17-26(53)41(62)47(6,20-65-24(4)52)29(46)12-13-49(30,48)8)45(63)70-44-38(60)35(57)33(55)28(68-44)19-64-42-39(61)36(58)40(27(18-51)67-42)69-43-37(59)34(56)32(54)23(3)66-43/h9,21-23,26-44,51,53-62H,10-20H2,1-8H3/t21-,22+,23+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42-,43+,44+,46+,47+,48-,49-,50+/m1/s1	HUHPZZGDDVIBQX-QLRYCWKXSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(COC(=O)C)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@H]1C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC166641	SNKFFCBZYFGCQN-HIIQBPBGSA-N	n.a.	n.a.	92132738	718.15	-4.248	2.184	2.468	16.0	9.0	278.04	14.0	5.0	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/t27-,28-,31-,32+/m1/s1	SNKFFCBZYFGCQN-HIIQBPBGSA-N	c1cc(c(cc1C[C@H](C(=O)O)OC(=O)C=Cc1ccc(c2c1[C@H]([C@H](c1ccc(c(c1)O)O)O2)C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)O)O)O)O
NPC166658	MMCIFJWGSIWJLP-RRNBHUGPSA-N	n.a.	n.a.	n.a.	208.09	0.141	-1.372	-1.302	6.0	4.0	99.38	2.0	1.0	InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3-,4-,5+,6+,7+,8-	MMCIFJWGSIWJLP-RRNBHUGPSA-N	CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OC)O)O)O
NPC166669	FAJVFJABOWWACZ-GGGKWMOSSA-N	n.a.	n.a.	6875257	338.16	-2.932	2.349	2.356	5.0	1.0	62.13	2.0	5.0	InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3-/t12-,15-,20+/m0/s1	FAJVFJABOWWACZ-GGGKWMOSSA-N	C/C=C\1/CN2CC[C@@]34c5cccc(c5NC4=C([C@H]1C[C@H]23)C(=O)OC)O
NPC166672	[(9R,10R)-9-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] Propanoate	[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] propanoate	CHEMBL464293	10904483	360.12	-4.043	2.428	2.868	7.0	0.0	92.04	5.0	3.0	InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(26-19(3,4)18(17)23-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3/t17-,18-/m1/s1	IGMRYMQUDCGCFD-QZTJIDSGSA-N	CCC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C
NPC166674	VOPUKLDLFBJYLS-SNJKDYRCSA-N	n.a.	CHEMBL477538	10951064	490.07	-4.607	0.169	0.689	13.0	5.0	206.33	4.0	5.0	InChI=1S/C22H18O13/c1-5-17(32-6(2)23)15(27)16(28)22(31-5)33-10-4-8-12-11-7(20(29)35-19(12)14(10)26)3-9(24)13(25)18(11)34-21(8)30/h3-5,15-17,22,24-28H,1-2H3/t5-,15-,16+,17-,22-/m0/s1	VOPUKLDLFBJYLS-SNJKDYRCSA-N	CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
NPC166680	RXOCMPDBRBLXGB-OFLNPPCMSA-N	n.a.	n.a.	91748011	339.17	-1.506	1.173	0.691	7.0	2.0	96.3	8.0	2.0	InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4+/t11?,13-,14+,15?/m0/s1	RXOCMPDBRBLXGB-OFLNPPCMSA-N	C/C=C(\C)/C(=O)O[C@H]1CCN2CC=C(COC(=O)C(C(C)O)O)[C@H]12
NPC166688	ZYINZEUJUZRZKV-NDEPHWFRSA-N	n.a.	n.a.	102157843	636.25	-7.464	3.576	5.643	10.0	0.0	96.0	9.0	7.0	InChI=1S/C37H36N2O8/c1-38-13-12-25-18-33-35(45-21-44-33)36(47-32-19-27-24(17-30(32)43-4)11-14-39(2)37(27)41)34(25)28(38)15-22-5-8-26(9-6-22)46-31-16-23(20-40)7-10-29(31)42-3/h5-10,16-20,28H,11-15,21H2,1-4H3/t28-/m0/s1	ZYINZEUJUZRZKV-NDEPHWFRSA-N	CN1CCc2cc3c(c(c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C=O)Oc1cc2c(CCN(C)C2=O)cc1OC)OCO3
NPC166689	Cudraflavanone D	(2S)-2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL218741	44419446	424.19	-3.212	3.53	6.14	6.0	4.0	107.22	5.0	3.0	InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(19(27)10-18(15)26)22-12-21(29)24-23(31-22)11-20(28)16(25(24)30)8-6-14(3)4/h5-6,9-11,22,26-28,30H,7-8,12H2,1-4H3/t22-/m0/s1	XLHAGJGNSIEVFB-QFIPXVFZSA-N	CC(=CCc1cc(c(cc1O)O)[C@@H]1CC(=O)c2c(cc(c(CC=C(C)C)c2O)O)O1)C
NPC166692	CXENHBSYCFFKJS-OXYODPPFSA-N	n.a.	n.a.	5362889	204.19	-5.723	4.984	5.855	0.0	0.0	0.0	6.0	0.0	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+	CXENHBSYCFFKJS-OXYODPPFSA-N	C=C/C(=C\C/C=C(\C)/CCC=C(C)C)/C
NPC166709	NSZFSZBDUJELCA-JBJYXYLFSA-N	n.a.	n.a.	101277261	470.34	-4.417	4.1	4.847	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/p-1/t20-,21+,22+,23+,27-,28+,29+,30+/m0/s1	NSZFSZBDUJELCA-JBJYXYLFSA-N	CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@H]1O)C(=O)[O-])O
NPC166710	XXZAOMJCZBZKPV-QXFUBDJGSA-N	n.a.	n.a.	12300205	172.1	-4.368	3.958	4.42	0.0	0.0	0.0	0.0	2.0	InChI=1S/C10H17Cl/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+,10+/m0/s1	XXZAOMJCZBZKPV-QXFUBDJGSA-N	CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)Cl
NPC166712	Anhydroevoxine	7-[(3,3-dimethyloxiran-2-yl)methoxy]-4,8-dimethoxyfuro[2,3-b]quinoline	CHEMBL2269609	161441	329.13	-4.051	3.311	3.366	6.0	0.0	66.25	5.0	4.0	InChI=1S/C18H19NO5/c1-18(2)13(24-18)9-23-12-6-5-10-14(16(12)21-4)19-17-11(7-8-22-17)15(10)20-3/h5-8,13H,9H2,1-4H3	ZFZSGUNUXDDUOD-UHFFFAOYSA-N	COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC
NPC166717	LCMSHPJWLCITEF-UKTHLTGXSA-N	n.a.	n.a.	5316332	264.17	-4.11	3.61	3.912	3.0	0.0	35.53	6.0	1.0	InChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3/b13-9+	LCMSHPJWLCITEF-UKTHLTGXSA-N	CC(=CCC/C(=C/CC1(C(=CC(=O)O1)C)OC)/C)C
NPC166722	Oxostephanine	n.a.	CHEMBL521933	343547	305.07	-6.266	2.879	3.266	5.0	0.0	57.65	1.0	5.0	InChI=1S/C18H11NO4/c1-21-11-4-2-3-10-14(11)17(20)16-13-9(5-6-19-16)7-12-18(15(10)13)23-8-22-12/h2-7H,8H2,1H3	HPWGRUBQQWPQKG-UHFFFAOYSA-N	COc1cccc2-c3c4c(ccnc4C(=O)c12)cc1c3OCO1
NPC166723	RNQBLQALVMHBKH-PZHXIBQCSA-N	n.a.	n.a.	49822746	542.12	-6.219	2.87	3.852	10.0	6.0	173.98	3.0	6.0	InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26?,29+,30-/m0/s1	RNQBLQALVMHBKH-PZHXIBQCSA-N	c1cc(ccc1[C@@H]1[C@@H](C2C(=O)c3c(cc(cc3O[C@H]2c2ccc(cc2)O)O)O)C(=O)c2c(cc(cc2O1)O)O)O
NPC166725	OFVMFFSQYHOXJH-FXSWLTOZSA-N	n.a.	n.a.	n.a.	446.39	-3.884	5.631	7.729	4.0	2.0	58.2	17.0	1.0	InChI=1S/C28H50N2O2/c1-7-9-11-12-14-16-24-25(27(31)29-19-21(3)4)18-17-23(15-13-10-8-2)26(24)28(32)30-20-22(5)6/h14,16-18,21-26H,7-13,15,19-20H2,1-6H3,(H,29,31)(H,30,32)/t23-,24-,25+,26-/m1/s1	OFVMFFSQYHOXJH-FXSWLTOZSA-N	CCCCCC=C[C@@H]1[C@H](C=C[C@@H](CCCCC)[C@H]1C(=NCC(C)C)O)C(=NCC(C)C)O
NPC166734	VJOBNGRIBLNUKN-HANNOOJCSA-N	n.a.	n.a.	133561836	388.15	-3.714	2.727	2.409	7.0	2.0	86.61	5.0	4.0	InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m1/s1	VJOBNGRIBLNUKN-HANNOOJCSA-N	COc1cc(ccc1O)[C@H]1[C@@H]2CO[C@@H](c3cc(c(c(c3)OC)O)OC)[C@@H]2CO1
NPC166746	MUZWXBZUKVATLJ-VHAOTLFYSA-N	n.a.	n.a.	n.a.	444.29	-4.709	3.075	3.795	5.0	2.0	75.99	0.0	6.0	InChI=1S/C27H40O5/c1-15-7-10-27(31-14-15)16(2)23-25(4)13-21(29)22-19(20(25)12-26(23,30)32-27)6-5-17-11-18(28)8-9-24(17,22)3/h5,15-16,18-20,22-23,28,30H,6-14H2,1-4H3/t15-,16+,18+,19+,20+,22+,23-,24+,25+,26+,27-/m1/s1	MUZWXBZUKVATLJ-VHAOTLFYSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@@H]3[C@@]4(C)CC(=O)[C@@H]5[C@@H](CC=C6C[C@H](CC[C@]56C)O)[C@@H]4C[C@]3(O)O2)OC1
NPC166752	WKXRKKUZTXIFJY-UELUTJGDSA-N	n.a.	n.a.	11972301	432.16	-1.065	-1.302	-1.132	11.0	7.0	178.53	7.0	3.0	InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1	WKXRKKUZTXIFJY-UELUTJGDSA-N	c1ccc(cc1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC166753	2-(3,4-Dimethoxyphenyl)-3,5-Dihydroxy-7-Methoxychromen-4-One	2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one	CHEMBL1689343	5748558	344.09	-3.923	2.658	3.342	7.0	2.0	98.36	4.0	3.0	InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3	OEEUHNAUMMATJT-UHFFFAOYSA-N	COc1cc(c2c(c1)oc(c1ccc(c(c1)OC)OC)c(c2=O)O)O
NPC166757	Citrusinol	3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one	CHEMBL463744	44259051	352.09	-3.624	3.023	4.26	6.0	3.0	100.13	1.0	4.0	InChI=1S/C20H16O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3	OKQQXHUICMLKQI-UHFFFAOYSA-N	Oc1ccc(cc1)c1oc2c3C=CC(Oc3cc(c2c(=O)c1O)O)(C)C
NPC166759	3-Hydroxy-4,3',5'-Trimethoxy-Trans-Stilbene	3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxyphenol	CHEMBL109860	15698945	286.12	-4.063	3.504	3.034	4.0	1.0	47.92	5.0	2.0	InChI=1S/C17H18O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+	VLLUXNYOVSHCHO-SNAWJCMRSA-N	COc1cc(/C=C/c2ccc(c(c2)OC)OC)cc(c1)O
NPC16676	GQPFUOPPYJYZHE-OPEXUXIQSA-N	n.a.	n.a.	46173831	738.38	-3.98	2.709	3.03	14.0	6.0	206.97	9.0	7.0	InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1	GQPFUOPPYJYZHE-OPEXUXIQSA-N	Cc1cc2[C@@H](c3cccc(c3C(=O)c2c(c1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC166761	(Z,Z)-5-(Trideca-4,7-Dienyl)-Resorcinol	5-[(4Z,7Z)-trideca-4,7-dienyl]benzene-1,3-diol	CHEMBL2147166	643751	288.21	-3.157	4.162	3.995	2.0	2.0	40.46	10.0	1.0	InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h6-7,9-10,14-16,20-21H,2-5,8,11-13H2,1H3/b7-6-,10-9-	DWGFCVWXMWMPHS-HZJYTTRNSA-N	CCCCC/C=C\C/C=C\CCCc1cc(O)cc(c1)O
NPC166763	XKZGVUXZVXHEQV-DHNUBGKDSA-N	n.a.	n.a.	n.a.	448.32	-3.813	3.651	4.296	5.0	4.0	97.99	5.0	4.0	InChI=1S/C27H44O5/c1-14(16(3)26(31)32)5-6-15(2)19-7-8-20-24(19)23(30)13-21-25(20)22(29)12-17-11-18(28)9-10-27(17,21)4/h5-6,14-25,28-30H,7-13H2,1-4H3,(H,31,32)/b6-5+/t14-,15+,16-,17-,18-,19-,20-,21+,22-,23+,24+,25+,27+/m1/s1	XKZGVUXZVXHEQV-DHNUBGKDSA-N	C[C@H](/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@H]1[C@H](C[C@H]1[C@H]2[C@@H](C[C@H]2C[C@@H](CC[C@]12C)O)O)O)[C@@H](C)C(=O)O
NPC166778	ZUBFWGOFMRYWNS-UHFFFAOYSA-N	n.a.	n.a.	44259884	362.06	-3.68	1.504	1.983	9.0	5.0	149.82	3.0	3.0	InChI=1S/C17H14O9/c1-24-16-9(20)5-10-11(13(16)22)14(23)17(25-2)15(26-10)6-3-7(18)12(21)8(19)4-6/h3-5,18-22H,1-2H3	ZUBFWGOFMRYWNS-UHFFFAOYSA-N	COc1c(cc2c(c1O)c(=O)c(c(c1cc(c(c(c1)O)O)O)o2)OC)O
NPC166779	VMCQTVSSRUGULX-YYQUBSPXSA-N	n.a.	n.a.	n.a.	264.14	-3.59	2.255	1.917	4.0	1.0	63.6	3.0	3.0	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h20-23H,9-19H2,1-8H3/t20-,21-,22-,23+,27+,28-,29+,30+/m0/s1	VMCQTVSSRUGULX-YYQUBSPXSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
NPC166788	Thymoquinone	2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione	CHEMBL1672002	10281	164.08	-2.367	2.835	3.08	2.0	2.0	40.46	1.0	1.0	InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3	KEQHJBNSCLWCAE-UHFFFAOYSA-N	CC(C)C1=CC(=O)C(=CC1=O)C
NPC166791	Perillic Acid	(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid	CHEMBL1256620	2724160	166.1	-1.787	1.121	2.344	2.0	1.0	37.3	2.0	1.0	InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1	CDSMSBUVCWHORP-MRVPVSSYSA-N	C=C(C)[C@@H]1CC=C(CC1)C(=O)O
NPC166797	Methyl (1R,4As,4Br,7R,10As)-7-Ethenyl-1,4A,7-Trimethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthrene-1-Carboxylate	methyl (1R,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate	CHEMBL2420229	73350768	316.24	-5.139	3.905	4.941	2.0	0.0	26.3	3.0	3.0	InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17+,19+,20+,21-/m1/s1	BGCXKCIPDDNDEV-GZSKETOLSA-N	C=C[C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)OC
NPC166804	Butyl Propanoate	butyl propanoate	CHEMBL3561586	11529	130.1	-1.963	1.762	2.333	2.0	0.0	26.3	5.0	0.0	InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3	BTMVHUNTONAYDX-UHFFFAOYSA-N	CCCCOC(=O)CC
NPC166805	FPQIUXBFIZQQFH-KIJNBTKSSA-N	n.a.	n.a.	n.a.	306.26	-4.085	3.934	3.548	2.0	2.0	40.46	2.0	3.0	InChI=1S/C20H34O2/c1-14-15(9-12-21)5-7-17-16(14)6-8-18-19(2,13-22)10-4-11-20(17,18)3/h9,14,16-18,21-22H,4-8,10-13H2,1-3H3/b15-9-/t14-,16-,17-,18-,19-,20+/m0/s1	FPQIUXBFIZQQFH-KIJNBTKSSA-N	C[C@H]1/C(=C\CO)/CC[C@H]2[C@H]1CC[C@H]1[C@@](C)(CCC[C@]21C)CO
NPC166806	OZFQHVFSXXTIIG-QPPGMQAESA-N	n.a.	n.a.	n.a.	916.54	-3.028	3.027	2.991	17.0	11.0	277.91	12.0	7.0	InChI=1S/C47H80O17/c1-22(2)10-9-15-47(8,64-42-38(58)35(55)33(53)28(62-42)21-60-40-36(56)31(51)26(50)20-59-40)24-13-16-45(6)23(24)11-12-30-44(5)18-25(49)39(43(3,4)29(44)14-17-46(30,45)7)63-41-37(57)34(54)32(52)27(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25-,26-,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,44+,45-,46-,47+/m1/s1	OZFQHVFSXXTIIG-QPPGMQAESA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)C[C@H]([C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC166815	MDAPOPYYLXOSPU-IEBWSBKVSA-N	n.a.	n.a.	n.a.	358.11	-3.482	2.053	2.518	7.0	3.0	105.45	5.0	3.0	InChI=1S/C19H18O7/c1-24-15-9-12(4-5-13(15)21)19-17(10-20)25-16-8-11(3-7-18(22)23)2-6-14(16)26-19/h2-9,17,19-21H,10H2,1H3,(H,22,23)/t17-,19-/m1/s1	MDAPOPYYLXOSPU-IEBWSBKVSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO)Oc2cc(ccc2O1)C=CC(=O)O
NPC166816	AGUISGUERLMHFF-BVIHXZOGSA-N	n.a.	n.a.	101861552	236.18	-2.823	2.637	2.843	2.0	0.0	34.14	1.0	2.0	InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14-,15+/m1/s1	AGUISGUERLMHFF-BVIHXZOGSA-N	CC(C)[C@@H]1C(=O)C[C@H](C)[C@]21CC[C@@H](C)C(=O)C2
NPC166820	LHHRMBWZXMNXAE-ILUNOZIDSA-N	n.a.	n.a.	100987880	1076.54	-2.882	0.912	0.16	23.0	14.0	374.13	12.0	9.0	InChI=1S/C52H84O23/c1-47(2)28-9-12-50(5)29(8-7-22-23-15-48(3,46(66)67)13-14-52(23,21-55)30(57)16-51(22,50)6)49(28,4)11-10-31(47)73-44-40(75-43-39(65)36(62)33(59)25(17-53)70-43)35(61)27(20-69-44)72-45-41(37(63)34(60)26(18-54)71-45)74-42-38(64)32(58)24(56)19-68-42/h7,23-45,53-65H,8-21H2,1-6H3,(H,66,67)/t23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52+/m0/s1	LHHRMBWZXMNXAE-ILUNOZIDSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CC[C@]5(CO)[C@@H](C[C@@]34C)O)C(=O)O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC166825	FCQSIIVNJCMJLB-SRBJWBKWSA-N	n.a.	n.a.	101286241	470.38	-4.402	5.017	7.045	3.0	2.0	57.53	5.0	5.0	InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1	FCQSIIVNJCMJLB-SRBJWBKWSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O)[C@@H](C)C(=O)O
NPC166829	DCCRHRRPKQISNG-ZIIYPAMZSA-N	n.a.	n.a.	11972453	390.14	-3.501	0.546	0.805	9.0	5.0	137.29	4.0	4.0	InChI=1S/C19H22N2O7/c1-8-13-10(5-6-20-8)9-3-4-11(26-2)18(14(9)21-13)28-19-17(25)16(24)15(23)12(7-22)27-19/h3-6,12,15-17,19,21-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1	DCCRHRRPKQISNG-ZIIYPAMZSA-N	Cc1c2c(ccn1)c1ccc(c(c1[nH]2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC166845	DSCFFEYYQKSRSV-AGZHHQKVSA-N	n.a.	n.a.	n.a.	194.08	-0.089	-1.872	-1.771	6.0	5.0	110.38	1.0	1.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1	DSCFFEYYQKSRSV-AGZHHQKVSA-N	CO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O
NPC166846	GGDORDIKYIGLIO-UHFFFAOYSA-N	n.a.	n.a.	5315432	668.15	-3.981	2.541	5.708	13.0	6.0	209.49	3.0	8.0	InChI=1S/C36H28O13/c1-35(2)10-9-13-19(49-35)8-6-14-25(40)23-18(39)12-21(28(43)32(23)47-29(13)14)45-33-24-20(46-34(33)36(3,4)44)11-17(38)22-26(41)15-5-7-16(37)27(42)30(15)48-31(22)24/h5-12,33-34,37-39,42-44H,1-4H3	GGDORDIKYIGLIO-UHFFFAOYSA-N	CC1(C)C=Cc2c(ccc3c(=O)c4c(cc(c(c4oc23)O)OC2c3c(cc(c4c(=O)c5ccc(c(c5oc34)O)O)O)OC2C(C)(C)O)O)O1
NPC166851	CHBITXAMNKHJCR-VGYCLGPVSA-N	n.a.	CHEMBL488110	10417809	784.08	-3.353	0.295	0.985	22.0	14.0	388.42	1.0	8.0	InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28-,29+,30+/m1/s1	CHBITXAMNKHJCR-VGYCLGPVSA-N	O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O
NPC166858	Bakuchicin	furo[2,3-f]chromen-7-one	CHEMBL499847	3083848	186.03	-3.314	2.44	2.079	3.0	0.0	43.35	0.0	3.0	InChI=1S/C11H6O3/c12-10-4-2-8-9(14-10)3-1-7-5-6-13-11(7)8/h1-6H	HMUJHZNYHJMOHR-UHFFFAOYSA-N	O=c1ccc2c(o1)ccc1c2occ1
NPC166862	CPWSAKUPXWXJPQ-ZCFIWIBFSA-N	n.a.	n.a.	5319975	176.09	-2.244	0.992	0.672	3.0	2.0	55.98	1.0	2.0	InChI=1S/C10H12N2O/c1-6-2-3-7-8(6)4-12-5-9(7)10(11)13/h4-6H,2-3H2,1H3,(H2,11,13)/t6-/m1/s1	CPWSAKUPXWXJPQ-ZCFIWIBFSA-N	C[C@@H]1CCc2c1cncc2C(=N)O
NPC166863	JIJQATZAZOPDCS-UHFFFAOYSA-N	n.a.	n.a.	5319632	318.11	-2.782	1.59	1.542	6.0	4.0	99.38	3.0	3.0	InChI=1S/C17H18O6/c1-22-15-6-10(2-5-13(15)19)8-17(21)9-23-14-7-11(18)3-4-12(14)16(17)20/h2-7,16,18-21H,8-9H2,1H3	JIJQATZAZOPDCS-UHFFFAOYSA-N	COc1cc(ccc1O)CC1(COc2cc(ccc2C1O)O)O
NPC166866	FOQUQAGAAHKGMV-QSNKTEHGSA-N	n.a.	n.a.	14193972	448.21	-3.324	1.245	3.352	8.0	3.0	130.36	6.0	3.0	InChI=1S/C24H32O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)18(14)28)24(6)9-7-8-23(4,5)22(24)20(30)21(15)32-13(3)26/h11,20-22,27,30H,7-10H2,1-6H3/t11?,20-,21+,22+,24-/m1/s1	FOQUQAGAAHKGMV-QSNKTEHGSA-N	CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H]([C@H]2OC(=O)C)O)O
NPC166867	NSMUHPMZFPKNMZ-HXAPHQIMSA-O	n.a.	n.a.	22525622	884.55	-4.481	7.642	11.69	10.0	4.0	149.9	23.0	6.0	InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p+1/b34-25+;	NSMUHPMZFPKNMZ-HXAPHQIMSA-O	C=Cc1c(C)c2=CC3=[NH+]C(=C4C(C(=O)C5=C(C)C(=CC6=C(CC)C(=CO)C(=[NH+]6)C=c1[n-]2)N=C45)C(=O)OC)C(CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C3C.[Mg+2]
NPC166869	URTNVXMNWNBRFL-JMEBYUIHSA-N	n.a.	n.a.	11275269	812.46	-3.08	1.411	1.825	15.0	10.0	256.29	8.0	7.0	InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h6-7,11-12H,3-5,8-10H2,1-2H3/b7-6-/t11-/m1/s1	URTNVXMNWNBRFL-JMEBYUIHSA-N	CCCC/C=C\CCC[C@@H](C)O
NPC166870	USGWNZHHTABDDB-ZYFNIYRLSA-N	n.a.	n.a.	100973318	458.38	-4.956	5.562	6.005	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H50O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1	USGWNZHHTABDDB-ZYFNIYRLSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@H]1C)C(=O)O
NPC166875	CIGABSSITZRXBD-PGUFJCEWSA-N	n.a.	n.a.	n.a.	506.54	-7.817	5.235	13.995	1.0	1.0	20.23	32.0	0.0	InChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h4,35-36H,2-3,5-34H2,1H3/t35-/m1/s1	CIGABSSITZRXBD-PGUFJCEWSA-N	CCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCC=C)O
NPC166884	[(2S,3R,4R,5R)-4-(Hydroxymethyl)-2,5-Bis(7-Methoxy-1,3-Benzodioxol-5-Yl)Oxolan-3-Yl]Methyl Acetate	[(2S,3R,4R,5R)-4-(hydroxymethyl)-2,5-bis(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate	CHEMBL490350	11554672	474.15	-4.689	2.935	2.556	10.0	1.0	111.14	8.0	5.0	InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21-,22+/m0/s1	YPQDTAINIDFHAR-WWLNLUSPSA-N	OC[C@H]1[C@H](COC(=O)C)[C@H](O[C@H]1c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2
NPC166885	UZOHDKGTYVTYDZ-UHFFFAOYSA-N	n.a.	n.a.	160483	314.04	-3.623	1.588	3.868	7.0	4.0	132.13	1.0	3.0	InChI=1S/C16H10O7/c1-5-2-7-12(14(20)10(5)16(22)23)15(21)11-8(13(7)19)3-6(17)4-9(11)18/h2-4,17-18,20H,1H3,(H,22,23)	UZOHDKGTYVTYDZ-UHFFFAOYSA-N	Cc1cc2c(c(c1C(=O)O)O)C(=O)c1c(cc(cc1O)O)C2=O
NPC166894	(1S,3R,4S)-4,7,7-Trimethylbicyclo[2.2.1]Heptan-3-Ol	(1S,3R,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol	CHEMBL3186705	1201518	154.14	-1.836	2.486	2.61	1.0	1.0	20.23	0.0	2.0	InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1	DTGKSKDOIYIVQL-QXFUBDJGSA-N	CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)O
NPC166904	QFUXQRHAJWXPGP-IIBDXVJDSA-N	n.a.	n.a.	442873	340.13	-6.6	4.419	5.22	5.0	0.0	46.15	2.0	5.0	InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1	QFUXQRHAJWXPGP-IIBDXVJDSA-N	C[C@@H]1[C@@H](C)[C@H](c2ccc3c(c2)OCO3)O[C@H]1c1ccc2c(c1)OCO2
NPC166916	HKMBLJVHVBJAIH-KTDFMQKASA-N	n.a.	n.a.	n.a.	638.48	-4.955	4.811	7.901	8.0	5.0	132.75	25.0	3.0	InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32-,33+,34-,35+,36-/m1/s1	HKMBLJVHVBJAIH-KTDFMQKASA-N	CCCCCCCCCC[C@@H]([C@@H]1CC[C@H]([C@H](CC[C@H]([C@H]2CC[C@H](CCCCCCC[C@@H](CC3=C[C@@H](C)OC3=O)O)O2)O)O)O1)O
NPC166919	Hirusutolide	n.a.	CHEMBL489197	44579872	292.13	-3.366	1.533	2.394	5.0	0.0	65.13	2.0	3.0	InChI=1S/C16H20O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,11-13H,1,5-8H2,2-3H3/b10-4+/t11-,12+,13-,16-/m1/s1	JXOSBNBCTRYGNH-JHMSBIDHSA-N	C=C1[C@H]2C/C=C(\CC[C@@H]3[C@@](C)(C[C@@H]2OC1=O)O3)/C(=O)OC
NPC166923	QJTOWSFQNUSLGJ-YKYDQZLLSA-N	n.a.	n.a.	n.a.	309.19	-1.99	1.558	1.332	5.0	1.0	66.84	0.0	3.0	InChI=1S/C17H27NO4/c1-10-11(2)17(3,21)14(19)5-4-12-6-8-18-9-7-13(15(12)18)22-16(10)20/h10-13,15,21H,4-9H2,1-3H3/p+1/t10-,11+,12+,13-,15-,17-/m1/s1	QJTOWSFQNUSLGJ-YKYDQZLLSA-N	C[C@@H]1[C@H](C)[C@](C)(C(=O)CC[C@H]2CC[NH+]3CC[C@H]([C@@H]23)OC1=O)O
NPC166924	YACUINUOCLLMGT-WSPYGXJHSA-N	n.a.	n.a.	n.a.	626.27	-2.852	1.585	4.251	11.0	4.0	169.05	7.0	7.0	InChI=1S/C34H42O11/c1-15(29(39)40)9-12-33-28(38)18-13-19(32(6,7)45-33)34(33)22(27(18)42-8)24(37)21-23(36)16-10-11-30(2,3)43-25(16)17(26(21)44-34)14-20(35)31(4,5)41/h9-11,18-20,22,27,35-36,41H,12-14H2,1-8H3,(H,39,40)/b15-9-/t18-,19-,20+,22+,27-,33-,34-/m1/s1	YACUINUOCLLMGT-WSPYGXJHSA-N	C/C(=C/C[C@@]12C(=O)[C@@H]3C[C@H](C(C)(C)O2)[C@]21[C@@H](C(=O)c1c(c4C=CC(C)(C)Oc4c(C[C@@H](C(C)(C)O)O)c1O2)O)[C@@H]3OC)/C(=O)O
NPC166934	Sophoraflavanone A	(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one	CHEMBL490697	6475921	408.19	-2.764	4.26	6.168	5.0	3.0	86.99	6.0	3.0	InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13,23,26-28H,4,6,12,14H2,1-3H3/b16-7+/t23-/m0/s1	GOAUTULGLLBZSR-YLLUOSTHSA-N	CC(=CCC/C(=C/Cc1c(cc(c2C(=O)C[C@@H](c3ccc(cc3)O)Oc12)O)O)/C)C
NPC166942	UGJAEDFOKNAMQD-KHPPLWFESA-N	n.a.	n.a.	5283273	244.18	-3.937	4.087	4.613	1.0	1.0	20.23	8.0	0.0	InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-	UGJAEDFOKNAMQD-KHPPLWFESA-N	CCCCCCC/C=C\CC#CC#CC(C=C)O
NPC166954	KYWSCMDFVARMPN-DISCDMJRSA-N	n.a.	n.a.	71581504	780.47	-3.725	2.62	2.486	13.0	8.0	207.99	6.0	8.0	InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22?,23-,24-,25?,26?,27+,28?,29?,30?,31-,32-,33?,34?,35+,37+,38+,39-,40+,41-,42?/m1/s1	KYWSCMDFVARMPN-DISCDMJRSA-N	C[C@@H]1C(C([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC24C5CC(C)(C)CC[C@]5(CO4)C(C[C@@]32C)O)[C@]1(C)CO)O)OC1[C@@H](C(C(C(CO)O1)O)O)O)O
NPC166956	WPZQAEXTOYWVAN-ARYVYYIWSA-N	n.a.	n.a.	n.a.	656.23	-2.976	-0.51	-0.31	16.0	9.0	254.52	10.0	5.0	InChI=1S/C30H40O16/c1-29(46-18(33)8-7-14-5-3-2-4-6-14)11-17(44-26-23(38)21(36)19(34)15(12-31)42-26)30(40)9-10-41-28(25(29)30)45-27-24(39)22(37)20(35)16(13-32)43-27/h2-10,15-17,19-28,31-32,34-40H,11-13H2,1H3/b8-7+/t15-,16-,17-,19+,20-,21+,22+,23-,24-,25-,26-,27+,28+,29+,30-/m1/s1	WPZQAEXTOYWVAN-ARYVYYIWSA-N	C[C@@]1(C[C@H]([C@@]2(C=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)OC(=O)/C=C/c1ccccc1
NPC166958	COHYTHOBJLSHDF-UHFFFAOYSA-N	n.a.	n.a.	5464295	262.07	-4.271	2.696	3.091	4.0	2.0	65.45	1.0	4.0	InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H	COHYTHOBJLSHDF-UHFFFAOYSA-N	c1ccc2c(c1)C(=O)C(=C1C(=O)c3ccccc3N1)N2
NPC166963	WMOPMQRJLLIEJV-WFASDCNBSA-N	n.a.	n.a.	91730386	222.2	-2.466	3.436	4.129	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m0/s1	WMOPMQRJLLIEJV-WFASDCNBSA-N	CC1=C2C[C@H](CC[C@]2(C)CCC1)C(C)(C)O
NPC166968	SEHPAYZBNFCEKJ-UHFFFAOYSA-N	n.a.	n.a.	14395554	420.18	-2.565	1.182	0.292	8.0	2.0	119.36	2.0	5.0	InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(9-29-19(27)22(15,7-12)17(10)25)5-4-14(30-11(2)23)20(3)8-28-18(26)16(20)21/h12-16,18,24,26H,1,4-9H2,2-3H3	SEHPAYZBNFCEKJ-UHFFFAOYSA-N	C=C1C2CC(C3C4(CCC(C5(C)COC(C45)O)OC(=O)C)COC(=O)C3(C2)C1=O)O
NPC166981	MJCJTSKXDTXRHF-VURMDHGXSA-N	n.a.	n.a.	15834321	222.05	-1.321	3.014	1.098	5.0	3.0	94.83	4.0	1.0	InChI=1S/C11H10O5/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,6,12H,5H2,(H,13,14)(H,15,16)/b8-6-	MJCJTSKXDTXRHF-VURMDHGXSA-N	c1cc(ccc1C/C(=C/C(=O)O)/C(=O)O)O
NPC166985	MGTJNQWIXFSPLC-JYVHZSNQSA-N	n.a.	n.a.	27806	675.33	-3.936	1.459	1.478	13.0	3.0	162.68	12.0	7.0	InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20?,21?,22?,23?,24?,25?,26?,27-,28+,29?,30-,32?,33?,34?,35?/m1/s1	MGTJNQWIXFSPLC-JYVHZSNQSA-N	CCN1CC2(COC)C(CC(C34C5CC6(C(C5C(C(C(C23)OC)[C@@H]14)([C@H]([C@H]6OC)O)OC(=O)C)OC(=O)c1ccc(cc1)OC)O)OC)O
NPC166993	Weisiensin A	n.a.	CHEMBL486058	14355978	492.24	-3.488	1.082	1.587	9.0	2.0	136.43	6.0	4.0	InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1	QTLPNFQMZWBMDF-LYVLPCRDSA-N	CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)O)(C)C)O)C(=O)C2=C
NPC167010	ISCBDXCFSQTDNI-LICHQCLTSA-N	n.a.	n.a.	n.a.	570.44	-5.204	5.121	6.045	2.0	2.0	40.46	10.0	2.0	InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,33,35-37,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,35+,36-,37+/m1/s1	ISCBDXCFSQTDNI-LICHQCLTSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/[C@H]1[C@H](C)C[C@@H](CC1(C)C)O
NPC167019	NSUHKBNUFZSKRR-BXXVLEOKSA-N	n.a.	n.a.	5323572	532.16	-4.48	2.062	3.015	12.0	5.0	185.35	9.0	4.0	InChI=1S/C26H28O12/c1-3-4-9-35-25(33)24-20(31)19(30)21(32)26(38-24)37-22-16(29)10-14(27)18-15(28)11-17(36-23(18)22)12-5-7-13(34-2)8-6-12/h5-8,10-11,19-21,24,26-27,29-32H,3-4,9H2,1-2H3/t19-,20-,21+,24-,26+/m0/s1	NSUHKBNUFZSKRR-BXXVLEOKSA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2c(cc(c3c(=O)cc(c4ccc(cc4)OC)oc23)O)O)O1)O)O)O
NPC167020	OLURVDPFXZRKNG-VVWJKDQPSA-N	n.a.	n.a.	n.a.	472.36	-4.691	4.022	5.678	4.0	3.0	77.76	1.0	5.0	InChI=1S/C30H48O4/c1-24(2)21-9-8-20-19(27(21,5)15-17-30(24,33)34)10-11-29(7)22-18-26(4,23(31)32)13-12-25(22,3)14-16-28(20,29)6/h21-22,33-34H,8-18H2,1-7H3,(H,31,32)/p-1/t21-,22+,25+,26+,27+,28+,29-/m0/s1	OLURVDPFXZRKNG-VVWJKDQPSA-N	CC1(C)[C@@H]2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)[O-])[C@@]2(C)CCC1(O)O
NPC167024	JIYVGYPPSVHWNN-UDNBHOFDSA-N	n.a.	n.a.	n.a.	480.33	-5.474	3.929	6.638	4.0	3.0	44.78	9.0	5.0	InChI=1S/C32H40N4/c1-22(2)20-23-21-32(3,36-30-13-9-7-11-26(30)27(31(23)36)16-19-34-5)17-14-29-25(15-18-33-4)24-10-6-8-12-28(24)35-29/h6-14,17,20,23,33-35H,15-16,18-19,21H2,1-5H3/t23-,32-/m0/s1	JIYVGYPPSVHWNN-UDNBHOFDSA-N	CC(=C[C@H]1C[C@](C)(C=Cc2c(CCNC)c3ccccc3[nH]2)n2c3ccccc3c(CCNC)c12)C
NPC167028	SKUDQVAPWPVZPH-HFDQNHLESA-N	n.a.	n.a.	n.a.	402.14	-3.47	1.16	1.514	7.0	2.0	105.59	3.0	4.0	InChI=1S/C19H27ClO7/c1-8(2)14(21)25-10-6-17(5,24)19-11(27-19)7-16(4,23)18(19,20)13-12(10)9(3)15(22)26-13/h8-13,23-24H,6-7H2,1-5H3/t9-,10-,11-,12+,13-,16-,17+,18+,19+/m0/s1	SKUDQVAPWPVZPH-HFDQNHLESA-N	CC(C)C(=O)O[C@H]1C[C@](C)([C@]23[C@H](C[C@@](C)([C@@]2([C@@H]2[C@@H]1[C@H](C)C(=O)O2)Cl)O)O3)O
NPC167031	NJODPRHPJQYTHX-NOIBPXHHSA-N	n.a.	n.a.	101938902	434.16	-3.118	1.519	1.297	9.0	5.0	138.07	5.0	4.0	InChI=1S/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3/t12-,18+,19+,20-,21+,22+/m0/s1	NJODPRHPJQYTHX-NOIBPXHHSA-N	COc1ccc([C@H]2Cc3ccc(cc3OC2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)c(c1)O
NPC167037	Damara-20(22), 24-Dien-3, 6, 12-Trine	(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol	CHEMBL1096728	46887682	458.38	-5.017	5.241	5.891	3.0	3.0	60.69	3.0	4.0	InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10-11,20-26,31-33H,9,12-17H2,1-8H3/b19-11-/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1	JKPOYAJYRYOGBN-SQORPJEFSA-N	CC(=CC/C=C(\[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)/C)C
NPC167038	NXCUAFMNFVTKHA-YEEQOOFQSA-N	n.a.	n.a.	6324833	611.37	-4.087	3.059	3.53	11.0	1.0	120.85	11.0	5.0	InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1	NXCUAFMNFVTKHA-YEEQOOFQSA-N	CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N1CCC[C@H]1C(=N/C=C\c1ccc(cc1OC)O2)O)N=C([C@H]([C@@H](C)CC)N(C)C)O
NPC167041	VQFZRMDCACACGU-VPWNXCHESA-N	n.a.	n.a.	101414919	856.26	-2.21	-0.355	-0.19	22.0	11.0	339.74	19.0	5.0	InChI=1S/C38H48O22/c1-52-22-11-18(3-7-20(22)42)5-9-27(44)54-15-26-29(46)32(49)33(50)36(56-26)60-38(34(51)30(47)24(13-39)59-38)17-55-37(16-41)35(31(48)25(14-40)58-37)57-28(45)10-6-19-4-8-21(43)23(12-19)53-2/h3-12,24-26,29-36,39-43,46-51H,13-17H2,1-2H3/b9-5+,10-6+/t24-,25-,26-,29-,30-,31-,32+,33-,34+,35+,36-,37-,38+/m1/s1	VQFZRMDCACACGU-VPWNXCHESA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]1(CO[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC167044	Schisandilactone H	n.a.	CHEMBL1215357	46918833	592.22	-3.745	-0.209	0.635	13.0	4.0	195.35	1.0	8.0	InChI=1S/C29H36O13/c1-11-17-19(38-20(11)34)28(37)21-24(3,22(35)25(28,4)36)14(31)8-26-9-27-13(6-5-12(26)18(33)29(21,41-17)42-26)23(2,10-30)39-15(27)7-16(32)40-27/h11-13,15,17-19,21,30,33,36-37H,5-10H2,1-4H3/t11-,12+,13-,15+,17+,18+,19-,21+,23-,24-,25-,26-,27+,28-,29+/m0/s1	QJLSZCHBNGDYBO-JVWCCWGQSA-N	C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](C)(C(=O)C[C@]56C[C@@]78[C@@H](CC[C@@H]5[C@H]([C@@]4(O2)O6)O)[C@](C)(CO)O[C@@H]7CC(=O)O8)C(=O)[C@]3(C)O)O)OC1=O
NPC167045	9-(1,3-Benzodioxol-5-Yl)-4-[(2S,3R,4R)-4-Hydroxy-3-[(2R,3S,4R,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-4-[[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxymethyl]Oxolan-2-Yl]Oxy-6,7-Dimethoxy-3H-Benzo[F][2]Benzofuran-1-One	9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one	CHEMBL502183	44559771	776.22	-5.046	0.178	0.794	19.0	7.0	260.21	10.0	8.0	InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,19-,26+,27-,28-,29+,31+,33+,34-,35+,36-/m1/s1	WTNBRCRYRLAZFO-QHBOCLNLSA-N	COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1
NPC16705	RBCOYOYDYNXAFA-UHFFFAOYSA-L	n.a.	n.a.	104817	233.05	-0.366	-0.463	-0.539	6.0	2.0	96.72	3.0	1.0	InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)/p-2	RBCOYOYDYNXAFA-UHFFFAOYSA-L	Cc1c(cnc(C)c1[O-])COP(=O)([O-])O
NPC167059	NWLNPDFDTSFGEU-JBMXZMKISA-N	n.a.	n.a.	91711711	246.16	-4.209	3.647	3.543	2.0	0.0	22.37	1.0	2.0	InChI=1S/C16H22O2/c1-11-5-6-15-13(3)10-18-16(15)9-12(2)8-14(7-11)17-4/h5,8,10,14H,6-7,9H2,1-4H3/b11-5+,12-8+/t14-/m1/s1	NWLNPDFDTSFGEU-JBMXZMKISA-N	C/C/1=C\Cc2c(C)coc2C/C(=C/[C@@H](C1)OC)/C
NPC167072	YYGNTYWPHWGJRM-FZSSMNSJSA-N	n.a.	n.a.	25244109	410.39	-6.319	6.5	9.37	0.0	0.0	0.0	15.0	0.0	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17-,28-18+,29-23+,30-24-	YYGNTYWPHWGJRM-FZSSMNSJSA-N	CC(=CCC/C(=C/CC/C(=C\CC/C=C(\C)/CC/C=C(/C)\CCC=C(C)C)/C)/C)C
NPC167079	OKVOKMSHJWDUMH-CQXATDKJSA-N	n.a.	n.a.	10697302	538.09	-7.987	2.185	6.787	10.0	6.0	189.66	1.0	6.0	InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3/t15?,17?,20-,21-,22-,24-,25-,26-,29-/m0/s1	OKVOKMSHJWDUMH-CQXATDKJSA-N	CC1=C2[C@H](C[C@]3(C)CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]([C@H](C1)OC(=O)C(C)C(C)O)C2(C)C)OC(=O)C)OC(=O)C)O
NPC167085	XPTBWNONWRJVGI-BZNBQQBJSA-N	n.a.	n.a.	n.a.	548.15	-4.203	0.155	0.186	13.0	5.0	186.74	7.0	5.0	InChI=1S/C26H28O13/c1-33-14-7-12(8-15(34-2)24(14)39-26-21(32)20(31)19(30)16(9-27)36-26)22-17(10-28)35-13-5-3-11-4-6-18(29)37-23(11)25(13)38-22/h3-8,16-17,19-22,26-28,30-32H,9-10H2,1-2H3/t16-,17+,19-,20+,21-,22+,26+/m1/s1	XPTBWNONWRJVGI-BZNBQQBJSA-N	COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)[C@H]1[C@H](CO)Oc2ccc3ccc(=O)oc3c2O1
NPC167093	JHNLDSGPFLFXKC-SZBOGCPYSA-N	n.a.	n.a.	10794584	672.28	-4.766	1.845	2.638	13.0	2.0	181.19	12.0	5.0	InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-34(32(6,7)42)26(17)27(40)29(47-31(41)22-12-10-9-11-13-22)33(8)24(45-19(3)37)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1	JHNLDSGPFLFXKC-SZBOGCPYSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)O
NPC167096	Ilepcimide	(E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	CHEMBL118478	641115	259.12	-4.389	3.41	2.822	4.0	0.0	38.77	3.0	3.0	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+	BLPUOQGPBJPXRL-FNORWQNLSA-N	C1CCN(CC1)C(=O)/C=C/c1ccc2c(c1)OCO2
NPC167098	Haemodorol	n.a.	CHEMBL562656	44179580	336.06	-4.424	3.431	3.889	6.0	2.0	93.06	2.0	4.0	InChI=1S/C19H12O6/c1-24-17-14(21)8-13-15-12(18(22)25-19(13)23)7-6-11(16(15)17)9-2-4-10(20)5-3-9/h2-8,20-21H,1H3	RKEVKIMMOMGXDS-UHFFFAOYSA-N	COc1c(cc2c3c(ccc(c4ccc(cc4)O)c13)C(=O)OC2=O)O
NPC16710	AZAZKLKDEOMJBJ-WGKFTTAGSA-N	n.a.	n.a.	118701206	359.25	-3.728	1.138	1.202	4.0	3.0	63.93	1.0	6.0	InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15?,16?,17-,18?,19+,20-,21-,22-/m0/s1	AZAZKLKDEOMJBJ-WGKFTTAGSA-N	CCN1C[C@]2(C)CC[C@@H]([C@]34C2C[C@@H](C14)[C@@]12CC(C(=C)[C@H]2O)[C@H](CC31)O)O
NPC167103	Ceanothenic Acid	n.a.	CHEMBL2151978	71451218	454.31	-3.945	4.575	6.303	4.0	2.0	74.6	3.0	5.0	InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20-,21+,22+,26-,27+,28-,29+/m0/s1	CMDOQXSBVNWCEM-AKDRKZOISA-N	C=C(C)[C@@H]1CC[C@@]2(CC[C@@]3([C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O)C(=O)O
NPC167106	VCCNKWWXYVWTLT-OHWCQILZSA-N	n.a.	n.a.	44258230	608.17	-3.759	0.465	0.559	15.0	8.0	238.2	7.0	5.0	InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24-,25?,26?,27-,28+/m0/s1	VCCNKWWXYVWTLT-OHWCQILZSA-N	CC1[C@@H]([C@@H](C([C@@H](O1)OC1[C@H]([C@@H](C(CO)O[C@H]1Oc1cc(c2c(=O)cc(c3ccc(c(c3)O)OC)oc2c1)O)O)O)O)O)O
NPC167111	(+/-)-Cis-3',4'-Diacetoxy-3',4'-Dihydroseselin	[(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate	CHEMBL444434	21668701	346.11	-3.873	2.209	2.491	7.0	0.0	92.04	4.0	3.0	InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17-/m0/s1	YJOWXMGENDGFDH-IRXDYDNUSA-N	CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C)(C)C
NPC167114	XQCGNURMLWFQJR-UHFFFAOYSA-N	n.a.	n.a.	539061	548.3	-3.203	2.535	1.222	9.0	4.0	138.82	5.0	6.0	InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3	XQCGNURMLWFQJR-UHFFFAOYSA-N	CC1C(C(CC(O1)OC1CCC2(C=O)C3CCC4(C)C(CCC4(C3CCC2(C1)O)O)C1=CC(=O)OC1)OC)O
NPC167116	TWWDQMZTYKXKKW-SVBPBHIXSA-N	n.a.	CHEMBL524668	10602988	562.25	-7.759	3.87	6.568	7.0	1.0	63.63	1.0	9.0	InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)14-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38)15-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1	TWWDQMZTYKXKKW-SVBPBHIXSA-N	CN1CCc2cc3c4cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1c2c(CCN1C)cc(c(c2O4)O3)OC
NPC16712	DDDMOKRUFAPSQY-HRIIJUAJSA-N	n.a.	n.a.	101675600	1426.66	-2.324	0.729	0.296	33.0	19.0	529.27	18.0	11.0	InChI=1S/C66H106O33/c1-24-34(70)38(74)45(81)55(89-24)95-49-29(22-69)92-54(48(84)44(49)80)88-23-30-37(73)40(76)47(83)57(93-30)99-60(87)66-17-15-61(2,3)19-26(66)25-9-10-32-63(6)13-12-33(62(4,5)31(63)11-14-65(32,8)64(25,7)16-18-66)94-59-52(43(79)42(78)50(96-59)53(85)86)98-58-51(41(77)36(72)28(21-68)91-58)97-56-46(82)39(75)35(71)27(20-67)90-56/h9,24,26-52,54-59,67-84H,10-23H2,1-8H3,(H,85,86)/t24-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,54+,55-,56-,57-,58-,59+,63-,64+,65+,66-/m0/s1	DDDMOKRUFAPSQY-HRIIJUAJSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O
NPC167120	JDFOIACPOPEQLS-XVKPBYJWSA-N	n.a.	n.a.	7054089	170.13	-2.874	2.46	3.207	2.0	1.0	37.3	1.0	1.0	InChI=1S/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12)/t7-,10-/m0/s1	JDFOIACPOPEQLS-XVKPBYJWSA-N	C[C@H]1CC[C@@](C)(C(=O)O)C1(C)C
NPC167125	HMMGKOVEOFBCAU-YIDRBHHMSA-N	n.a.	n.a.	n.a.	512.35	-5.277	4.55	5.685	5.0	1.0	80.67	3.0	5.0	InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/p-1/t18-,19+,23+,24+,25-,26-,28-,29+,30-,31-,32-/m1/s1	HMMGKOVEOFBCAU-YIDRBHHMSA-N	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)([C@H]5CC[C@@]34C)C(=O)[O-])OC(=O)C)[C@H]2[C@H]1C
NPC167132	XUCHSKQSPPPTKL-DASRDWRSSA-N	n.a.	n.a.	50908025	480.25	-4.84	3.859	4.43	6.0	2.0	92.43	7.0	5.0	InChI=1S/C29H36O6/c1-26(15-13-21-16-25(31)33-18-21)22-10-7-14-29(19-34-29)28(22,3)23(17-27(26,2)32)35-24(30)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,22-23,32H,7,10,13-15,17-19H2,1-3H3/b12-11+/t22-,23+,26-,27+,28+,29+/m1/s1	XUCHSKQSPPPTKL-DASRDWRSSA-N	C[C@@]1(CCC2=CC(=O)OC2)[C@H]2CCC[C@]3(CO3)[C@]2(C)[C@H](C[C@]1(C)O)OC(=O)/C=C/c1ccccc1
NPC167134	KBOTWAVXBMSURT-UTOUBEBWSA-N	n.a.	n.a.	101937998	524.15	-2.636	0.058	0.345	13.0	7.0	208.13	8.0	5.0	InChI=1S/C24H28O13/c25-8-14-18(30)19(31)20(32)23(35-14)36-22-16-11(5-6-33-22)17(29)21-24(16,37-21)9-34-15(28)4-2-10-1-3-12(26)13(27)7-10/h1-7,11,14,16-23,25-27,29-32H,8-9H2/b4-2+/t11-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1	KBOTWAVXBMSURT-UTOUBEBWSA-N	c1cc(c(cc1/C=C/C(=O)OC[C@@]12[C@@H]3[C@@H](C=CO[C@H]3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]([C@@H]1O2)O)O)O
NPC167140	OYRJVROOPLKPTA-CEXWTWQISA-N	n.a.	n.a.	24864449	298.19	-5.145	4.418	6.067	2.0	0.0	26.3	5.0	2.0	InChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(19(17)20(21)22-4)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3/t17-,18+,19-/m1/s1	OYRJVROOPLKPTA-CEXWTWQISA-N	CC(=CC[C@@H]1C(=CC[C@@H](c2ccccc2)[C@@H]1C(=O)OC)C)C
NPC167147	CJORFNNKBJQFSW-URPBTUBFSA-N	n.a.	n.a.	21593947	487.24	-4.766	3.625	4.544	6.0	0.0	78.63	2.0	6.0	InChI=1S/C30H33NO5/c1-18(2)22-9-11-28(4)25(29(22)12-10-26(32)34-17-29)8-7-19(3)30(28)15-21-24(36-30)14-23(35-27(21)33)20-6-5-13-31-16-20/h5-7,13-14,16,22,25H,1,8-12,15,17H2,2-4H3/t22-,25-,28+,29+,30-/m0/s1	CJORFNNKBJQFSW-URPBTUBFSA-N	C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C(C)[C@]32Cc2c(cc(c4cccnc4)oc2=O)O3)[C@]21CCC(=O)OC2
NPC167154	OHDFEAPOLLGWDM-ZHUQTDIUSA-N	n.a.	n.a.	46836364	604.29	-3.836	1.56	3.345	11.0	5.0	183.35	12.0	4.0	InChI=1S/C32H44O11/c1-7-8-9-10-11-12-13-14-22(35)42-27-23-26-29(16-33,43-26)28(37)32(40)21(15-18(4)24(32)36)31(23,39)19(5)25(41-20(6)34)30(27,38)17(2)3/h11-15,19,21,23,25-28,33,37-40H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21+,23+,25-,26+,27-,28-,29+,30-,31-,32-/m0/s1	OHDFEAPOLLGWDM-ZHUQTDIUSA-N	CCCCC/C=C/C=C/C(=O)O[C@H]1[C@H]2[C@@H]3[C@](CO)([C@@H]([C@@]4([C@H](C=C(C)C4=O)[C@]2([C@@H](C)[C@@H]([C@]1(C(=C)C)O)OC(=O)C)O)O)O)O3
NPC167158	FLMDVQMCMIGPEK-XBECTBFPSA-N	n.a.	n.a.	n.a.	404.27	-4.315	4.302	6.6	2.0	2.0	40.46	0.0	5.0	InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26-,27-,28-/m1/s1	FLMDVQMCMIGPEK-XBECTBFPSA-N	CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(C(=O)C=C5[C@@]4(C)CC[C@]3(C)[C@@H]2C1)O)C
NPC167159	OSSWRYDRMYTQHI-ZMPRRUGASA-N	n.a.	n.a.	23649711	462.19	-4.348	2.294	2.062	9.0	1.0	101.91	10.0	3.0	InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3/t15-,16+,22-/m1/s1	OSSWRYDRMYTQHI-ZMPRRUGASA-N	COc1cc(cc(c1OC)OC)C(=O)[C@H]1CO[C@H](c2cc(c(c(c2)OC)OC)OC)[C@@H]1CO
NPC167165	MYQCQYWRQBLOTC-WUBGXZNDSA-N	n.a.	n.a.	5318226	376.14	-0.305	-0.482	-1.069	10.0	5.0	155.14	4.0	3.0	InChI=1S/C16H24O10/c1-6(18)10-7-2-3-23-14(22)8(7)5-24-15(10)26-16-13(21)12(20)11(19)9(4-17)25-16/h5-7,9-13,15-21H,2-4H2,1H3/t6?,7?,9-,10?,11-,12+,13-,15?,16+/m1/s1	MYQCQYWRQBLOTC-WUBGXZNDSA-N	CC(C1C2CCOC(=O)C2=COC1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC167175	YEVBCZUKBWBKQX-KZKCKBJXSA-N	n.a.	n.a.	101548079	818.41	-3.48	1.84	2.769	15.0	10.0	264.13	8.0	7.0	InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(52)31(51)30(50)25(18-44)56-36)14-12-41(5)21(28(43)33(38)53)7-8-27-39(3)17-24(48)34(40(4,19-45)26(39)9-10-42(27,41)6)57-35(54)20-15-22(46)29(49)23(47)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40-,41-,42-,43+/m1/s1	YEVBCZUKBWBKQX-KZKCKBJXSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@](C)(CO)[C@@H]5CC[C@@]34C)OC(=O)c3cc(c(c(c3)O)O)O)O)[C@@H]2[C@@H]1O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC167183	JLNDSXHXXHCLHZ-YRBXTQJASA-N	n.a.	CHEMBL500012	10677623	1064.5	-2.447	-0.105	-0.473	24.0	14.0	375.52	11.0	10.0	InChI=1S/C50H80O24/c1-19-7-10-49(66-17-19)20(2)50(64)31(74-49)12-24-22-6-5-21-11-27(25(54)13-47(21,3)23(22)8-9-48(24,50)4)67-44-39(63)36(60)40(30(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)28(14-51)68-45)41(34(58)29(15-52)69-46)72-43-37(61)32(56)26(55)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3/t19-,20-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42-,43+,44-,45+,46+,47+,48+,49-,50-/m1/s1	JLNDSXHXXHCLHZ-YRBXTQJASA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@]3([C@H](C[C@H]4[C@@H]5CC=C6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)O)OC1
NPC167186	QWCNQXNAFCBLLV-OQDIJTRPSA-N	n.a.	n.a.	92043364	260.18	-4.043	3.455	3.897	2.0	2.0	40.46	8.0	0.0	InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m0/s1	QWCNQXNAFCBLLV-OQDIJTRPSA-N	CCCCCCC/C=C\[C@H](C#CC#C[C@H](C=C)O)O
NPC167205	HHNXXWDNZKAGHV-XVNBXDOJSA-N	n.a.	n.a.	42607560	272.07	-2.552	1.81	2.56	5.0	4.0	97.99	3.0	2.0	InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-7-12(17)11-6-8-13(18)15(20)14(11)19/h1-8,16,18-20H/b7-3+	HHNXXWDNZKAGHV-XVNBXDOJSA-N	c1cc(ccc1/C=C/C(=O)c1ccc(c(c1O)O)O)O
NPC16721	QIHBCMQXRORFNY-UHFFFAOYSA-N	n.a.	n.a.	557612	152.12	-2.86	2.546	2.49	1.0	0.0	17.07	1.0	1.0	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h7,9H,3-6H2,1-2H3	QIHBCMQXRORFNY-UHFFFAOYSA-N	CC(C)C1CCC(=C)C(=O)C1
NPC167210	FBYJHWOGIRRKPJ-RTWAWAEBSA-N	n.a.	n.a.	n.a.	370.14	-3.626	3.37	3.919	6.0	3.0	88.38	3.0	4.0	InChI=1S/C21H22O6/c1-12(2)4-6-14-17(25-3)9-8-16-19(14)27-21(24)15-7-5-13(22)10-18(15)26-11-20(16,21)23/h4-5,7-10,22-24H,6,11H2,1-3H3/t20-,21+/m1/s1	FBYJHWOGIRRKPJ-RTWAWAEBSA-N	CC(=CCc1c(ccc2c1O[C@]1(c3ccc(cc3OC[C@@]21O)O)O)OC)C
NPC167213	GMAWSFXIELFLDC-UHFFFAOYSA-N	n.a.	n.a.	85705095	186.14	-4.57	3.762	4.439	0.0	0.0	0.0	1.0	2.0	InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6,8-9H,4-5,7H2,1-3H3	GMAWSFXIELFLDC-UHFFFAOYSA-N	CCC1=CC2=C(C)C=CC2=C(C)CC1
NPC167219	Parthenin	(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione	CHEMBL401149	442288	262.12	-3.016	1.18	1.27	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1	LLQCRTZROWMVOL-JISBIHODSA-N	O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C
NPC16722	GUWOWSAGEMNEHI-UHFFFAOYSA-N	n.a.	n.a.	5318519	334.18	-3.622	2.008	4.02	5.0	3.0	86.99	2.0	3.0	InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(24-18(17)20(4,5)27-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3	GUWOWSAGEMNEHI-UHFFFAOYSA-N	CC(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C
NPC167240	HUFZYYGFQYHTGV-UHFFFAOYSA-N	n.a.	n.a.	54752971	428.2	-1.873	-0.003	-0.078	9.0	5.0	145.91	3.0	3.0	InChI=1S/C16H12O6/c1-6-3-7-8(4-9(6)17)15(20)13-12(14(7)19)10(18)5-11(22-2)16(13)21/h3-5,17-18,21H,1-2H3	HUFZYYGFQYHTGV-UHFFFAOYSA-N	Cc1cc2c(cc1O)C(=O)c1c(c(cc(c1O)OC)O)C2=O
NPC167252	DBJLNNAUDGIUAE-HGSCIFNISA-N	n.a.	n.a.	86287422	680.38	-2.754	0.891	1.577	12.0	8.0	214.44	6.0	6.0	InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19?,20?,21-,22?,23?,24-,25+,26-,27?,28+,32-,33-,34+,35?,36+/m1/s1	DBJLNNAUDGIUAE-HGSCIFNISA-N	CC1(C)CCC2(CC[C@]3(CO)C(=CCC4[C@@]5(C)CC(C([C@](C)(C5CC[C@@]34C)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)C2C1)C(=O)O
NPC16728	CZMRCDWAGMRECN-GCGUNJLOSA-N	n.a.	n.a.	91692850	342.12	-0.022	-2.903	-2.885	11.0	8.0	189.53	5.0	2.0	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5?,6-,7?,8+,9-,10?,11-,12?/m1/s1	CZMRCDWAGMRECN-GCGUNJLOSA-N	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC1(CO)C(C(C(CO)O1)O)O)O)O)O)O
NPC167283	AQTKXCPRNZDOJU-NXRLNHOXSA-N	n.a.	n.a.	9816473	542.19	-4.804	3.281	6.161	8.0	4.0	117.84	5.0	6.0	InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6+,7+,8-,9+/m1/s1	AQTKXCPRNZDOJU-NXRLNHOXSA-N	C(C(CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
NPC167287	RBCRNQVWZXGQQB-XPXIFHNOSA-L	n.a.	n.a.	5200196	308.27	-4.093	4.292	6.863	2.0	1.0	37.3	16.0	0.0	InChI=1S/C34H60N2O9S2/c1-22(2)29(44-46(38,39)40)12-9-23(3)26-10-11-27-32-28(14-16-34(26,27)5)33(4)15-13-25(20-24(33)21-30(32)45-47(41,42)43)35-17-7-19-36-18-6-8-31(36)37/h22-30,32,35H,6-21H2,1-5H3,(H,38,39,40)(H,41,42,43)/p-2/t23-,24-,25+,26-,27+,28+,29-,30-,32+,33+,34-/m1/s1	RBCRNQVWZXGQQB-XPXIFHNOSA-L	CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1C[C@H]3OS(=O)(=O)[O-])NCCCN1CCCC1=O)OS(=O)(=O)[O-]
NPC167288	VTFGBUPKGZVIHW-LLXNIRLZSA-N	n.a.	n.a.	n.a.	758.23	-1.795	-0.759	-1.314	20.0	13.0	335.44	12.0	5.0	InChI=1S/C33H42O20/c34-9-18-22(39)25(42)28(45)31(51-18)48-11-20-24(41)27(44)29(46)32(53-20)49-14-7-16(38)21(15(37)6-3-12-1-4-13(36)5-2-12)17(8-14)50-33-30(47)26(43)23(40)19(10-35)52-33/h1-8,18-20,22-36,38-47H,9-11H2/b6-3+/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-/m1/s1	VTFGBUPKGZVIHW-LLXNIRLZSA-N	c1cc(ccc1/C=C/C(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O
NPC167289	DEJZBLSEQHTJRX-IWVOJEJNSA-N	n.a.	n.a.	5315276	720.44	-4.107	3.867	4.075	11.0	6.0	183.21	9.0	6.0	InChI=1S/C40H64O11/c1-8-9-29(43)49-20-24-30(44)31(45)32(46)33(50-24)51-28-13-14-36(4)25(37(28,5)21-41)12-15-38(6)26(36)11-10-22-23-18-35(2,3)16-17-40(23,34(47)48)27(42)19-39(22,38)7/h10,23-28,30-33,41-42,44-46H,8-9,11-21H2,1-7H3,(H,47,48)/t23?,24-,25?,26?,27?,28?,30-,31+,32-,33+,36?,37?,38?,39?,40?/m1/s1	DEJZBLSEQHTJRX-IWVOJEJNSA-N	CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(CC32C)O)C(=O)O)C1(C)CO)O)O)O
NPC16729	Azadiractin	n.a.	CHEMBL509309	5281303	720.26	-4.652	1.053	1.954	16.0	3.0	215.34	10.0	8.0	InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1	FTNJWQUOZFUQQJ-NDAWSKJSSA-N	C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C
NPC167299	DQOVXHMHLOWECL-UHFFFAOYSA-N	n.a.	n.a.	25203064	204.19	-6.143	4.692	5.213	0.0	0.0	0.0	0.0	4.0	InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h11-13H,1,5-9H2,2-4H3	DQOVXHMHLOWECL-UHFFFAOYSA-N	C=C1CCC2C3C1C2(C)CCCC3(C)C
NPC167301	Coniine	(2S)-2-propylpiperidine	CHEMBL2287063	441072	127.14	-0.21	1.918	1.825	1.0	1.0	12.03	2.0	1.0	InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1	NDNUANOUGZGEPO-QMMMGPOBSA-N	CCC[C@H]1CCCCN1
NPC167303	ZCCKFMMFFUTAKO-IWLHOOGLSA-N	n.a.	n.a.	n.a.	1266.15	-2.603	0.559	1.238	36.0	21.0	610.32	10.0	10.0	InChI=1S/C54H42O36/c55-8-23-35(69)43-45(87-50(79)13-5-19(60)32(66)39(73)27(13)25-11(48(77)85-43)3-17(58)30(64)37(25)71)53(83-23)89-47(76)10-1-16(57)29(63)22(2-10)82-42-15(7-21(62)34(68)41(42)75)52(81)90-54-46-44(36(70)24(9-56)84-54)86-49(78)12-4-18(59)31(65)38(72)26(12)28-14(51(80)88-46)6-20(61)33(67)40(28)74/h1-7,23-24,35-36,43-46,53-75H,8-9H2/t23-,24-,35-,36-,43+,44+,45-,46-,53-,54-/m1/s1	ZCCKFMMFFUTAKO-IWLHOOGLSA-N	c1c(cc(c(c1O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H]2[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)C(=O)O[C@@H]1[C@H]2[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC167315	NJQFCQXFOHVYQJ-VQTJNVASSA-N	n.a.	n.a.	5315318	488.22	-4.759	4.334	6.578	6.0	1.0	82.06	3.0	5.0	InChI=1S/C30H32O6/c1-14(2)20-22-25(36-26-16(4)29(34-7)30(5,6)28(33)23(20)26)15(3)24(32)21-18(31)13-19(35-27(21)22)17-11-9-8-10-12-17/h8-12,14,19-20,32H,13H2,1-7H3/t19-,20+/m0/s1	NJQFCQXFOHVYQJ-VQTJNVASSA-N	CC(C)[C@@H]1c2c(c(C)c(c3C(=O)C[C@@H](c4ccccc4)Oc23)O)OC2=C1C(=O)C(C)(C)C(=C2C)OC
NPC167317	NYSQQJIJJJAWCE-UQSUZELCSA-N	n.a.	n.a.	101695746	380.17	-1.019	-1.229	-0.689	10.0	6.0	158.3	6.0	2.0	InChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1	NYSQQJIJJJAWCE-UQSUZELCSA-N	CC(=CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O)C
NPC167318	IAFONZHDZMCORS-QNSHHTMESA-N	n.a.	n.a.	6430800	168.12	-2.112	0.934	2.179	2.0	0.0	29.6	1.0	2.0	InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3/t7-,9-,10+/m1/s1	IAFONZHDZMCORS-QNSHHTMESA-N	CC(C)[C@H]1CC[C@@]2(C)[C@@H](C1=O)O2
NPC167323	Majusanic Acid D	(1S,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid	CHEMBL2382125	73351956	330.18	-4.091	2.039	2.895	4.0	2.0	74.6	2.0	3.0	InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1	MXPXAZNVQUWDFH-AHRSYUTCSA-N	CC(C)(c1ccc2c(c1)C(=O)C[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O)O
NPC167324	WAPDVZLSHHOCJF-IUGSFLQOSA-N	n.a.	n.a.	101082689	854.47	-3.41	2.973	2.84	16.0	9.0	262.36	9.0	7.0	InChI=1S/C44H70O16/c1-20(46)57-22-17-41(6)25(40(4,5)34(22)53)11-12-43(8)26(41)10-9-21-27-35(54)39(2,3)13-15-44(27,16-14-42(21,43)7)38(55)60-37-33(52)31(50)29(48)24(59-37)19-56-36-32(51)30(49)28(47)23(18-45)58-36/h9,22-37,45,47-54H,10-19H2,1-8H3/t22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,41+,42-,43-,44+/m1/s1	WAPDVZLSHHOCJF-IUGSFLQOSA-N	CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)O)C(C)(C)[C@@H]1O
NPC167325	SPMYJZJNYRWSFW-VSZZGVRKSA-N	n.a.	n.a.	50994224	422.35	-6.153	5.53	7.172	1.0	0.0	17.07	4.0	4.0	InChI=1S/C30H46O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9-10,12,21-23,25H,1,11,13-19H2,2-8H3/b10-9+/t21-,22-,23-,25-,28+,29-,30+/m0/s1	SPMYJZJNYRWSFW-VSZZGVRKSA-N	C=C(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
NPC167329	PRKBLPCDOOARTE-BHVCSQLQSA-N	n.a.	n.a.	n.a.	362.21	-4.131	3.042	4.043	5.0	3.0	86.99	2.0	3.0	InChI=1S/C21H30O5/c1-10(2)14-17(24)15-11(22)9-12-20(3,4)13(23)7-8-21(12,5)16(15)18(25)19(14)26-6/h10,12-13,23-25H,7-9H2,1-6H3/t12-,13+,21+/m1/s1	PRKBLPCDOOARTE-BHVCSQLQSA-N	CC(C)c1c(c2C(=O)C[C@@H]3C(C)(C)[C@H](CC[C@]3(C)c2c(c1OC)O)O)O
NPC167336	2-[(2R,6S)-1-Methyl-6-Phenacylpiperidin-2-Yl]-1-Phenylethanone	2-[(2R,6S)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone	CHEMBL331161	442647	335.19	-4.411	3.27	3.533	3.0	0.0	37.38	6.0	3.0	InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-,20+	IDEMKXUAULKYJV-BGYRXZFFSA-N	C[NH+]1[C@@H](CCC[C@@H]1CC(=O)c1ccccc1)CC(=O)c1ccccc1
NPC167340	NHRKCWIDMHBOOY-CRMKCTJSSA-N	n.a.	CHEMBL1774391	52951893	528.25	-4.021	3.166	5.072	6.0	0.0	86.11	4.0	7.0	InChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1	NHRKCWIDMHBOOY-CRMKCTJSSA-N	O=C(c1ccccc1)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)[C@H]([C@@]3(CC2)C)c1ccoc1)C
NPC167345	IGMNYECMUMZDDF-UHFFFAOYSA-N	n.a.	n.a.	780	168.04	0.41	0.726	0.589	4.0	3.0	77.76	2.0	1.0	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)	IGMNYECMUMZDDF-UHFFFAOYSA-N	c1cc(c(cc1O)CC(=O)O)O
NPC167360	PSHNFUINYKNYTK-MDZDMXLPSA-N	n.a.	n.a.	6440432	314.12	-4.572	3.086	3.14	5.0	1.0	64.99	6.0	2.0	InChI=1S/C18H18O5/c1-21-15-11-14(20)16(18(23-3)17(15)22-2)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+	PSHNFUINYKNYTK-MDZDMXLPSA-N	COc1cc(c(C(=O)/C=C/c2ccccc2)c(c1OC)OC)O
NPC16737	UONCJNZKQVIGHS-UHFFFAOYSA-N	n.a.	n.a.	10586364	244.07	-3.111	3.366	3.682	4.0	2.0	66.76	4.0	2.0	InChI=1S/C14H12O4/c15-11-7-4-8-12(16)13(11)14(17)18-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2	UONCJNZKQVIGHS-UHFFFAOYSA-N	c1ccc(cc1)COC(=O)c1c(cccc1O)O
NPC167375	ZPRYGZNEAVBQEP-PJDABLFQSA-N	n.a.	n.a.	10817542	612.46	-4.69	4.32	6.839	8.0	6.0	143.75	26.0	2.0	InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31?,32?,33-,34-/m0/s1	ZPRYGZNEAVBQEP-PJDABLFQSA-N	CCCCCCCCCCCCC(C(CC[C@@H]([C@@H]1CC[C@@H](C[C@@H](CCCCC[C@H](CC2=C[C@H](C)OC2=O)O)O)O1)O)O)O
NPC167383	Oleanolic Acid 28-O-Beta-D-Glucopyranoside	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL510111	14189384	618.41	-4.342	4.271	4.64	8.0	5.0	136.68	4.0	6.0	InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1	KMKFOIBUKYMVRJ-YHFBEQRYSA-N	OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC167384	ILOVPHAVPOMHFG-UHFFFAOYSA-N	n.a.	n.a.	n.a.	266.07	-4.412	1.55	1.799	5.0	1.0	63.57	1.0	4.0	InChI=1S/C15H10N2O3/c1-20-11-4-3-10-13(15(11)19)8-6-7-16-9-2-5-12(18)17(10)14(8)9/h2-7,19H,1H3	ILOVPHAVPOMHFG-UHFFFAOYSA-N	COc1ccc2c(c3ccnc4ccc(=O)n2c34)c1O
NPC167385	WTTJVINHCBCLGX-UHFFFAOYSA-N	n.a.	n.a.	8203	294.26	-6.465	4.646	6.992	2.0	0.0	26.3	15.0	0.0	InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3	WTTJVINHCBCLGX-UHFFFAOYSA-N	CCCCCC=CCC=CCCCCCCCC(=O)OC
NPC167387	JVKQHDUTAFISFX-UHFFFAOYSA-N	n.a.	n.a.	11262180	44.03	1.02	-0.773	-0.535	1.0	1.0	20.23	0.0	0.0	InChI=1S/C2H4O/c1-2-3/h3H,1H3	JVKQHDUTAFISFX-UHFFFAOYSA-N	C[C]O
NPC167389	WCGAPGUTYIWMBN-UHFFFAOYSA-N	n.a.	n.a.	141607	220.04	-4.478	1.418	1.934	5.0	2.0	91.67	0.0	2.0	InChI=1S/C11H8O5/c1-4-9(14)7-5(12)2-3-6(13)8(7)11(16)10(4)15/h2-3,14-16H,1H3	WCGAPGUTYIWMBN-UHFFFAOYSA-N	Cc1c(c2C(=O)C=CC(=O)c2c(c1O)O)O
NPC167400	Niacin	pyridine-3-carboxylic acid	CHEMBL573	938	123.03	-0.774	-0.168	0.405	3.0	1.0	50.19	1.0	1.0	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)	PVNIIMVLHYAWGP-UHFFFAOYSA-N	OC(=O)c1cccnc1
NPC167414	KCTUFQSEBNXSCY-IKPXPERLSA-N	n.a.	n.a.	n.a.	543.21	-3.016	1.251	3.566	11.0	7.0	180.38	4.0	5.0	InChI=1S/C28H33NO10/c1-5-28(37)10-17(32)12-8-13-19(26(36)22-16(31)7-6-15(30)21(22)24(13)34)25(35)20(12)27(28)39-18-9-14(29(3)4)23(33)11(2)38-18/h6-8,11,14,17-18,23,27,30-33,35,37H,5,9-10H2,1-4H3/t11-,14-,17+,18-,23-,27-,28-/m1/s1	KCTUFQSEBNXSCY-IKPXPERLSA-N	CC[C@]1(C[C@@H](c2cc3c(c(c2[C@H]1O[C@@H]1C[C@H]([C@@H]([C@@H](C)O1)O)N(C)C)O)C(=O)c1c(ccc(c1C3=O)O)O)O)O
NPC167416	APZNVRCWPFKPAS-RHRKQGQCSA-N	n.a.	n.a.	6325611	474.37	-3.868	4.626	5.404	4.0	2.0	66.76	3.0	5.0	InChI=1S/C30H50O4/c1-17(2)14-18-15-19(26(33)34-18)20-8-9-21-28(20,5)12-10-22-29(6)13-11-24(31)27(3,4)23(29)16-25(32)30(21,22)7/h17-25,31-32H,8-16H2,1-7H3/t18-,19+,20-,21?,22?,23?,24-,25?,28?,29+,30-/m0/s1	APZNVRCWPFKPAS-RHRKQGQCSA-N	CC(C)C[C@H]1C[C@H]([C@@H]2CCC3C2(C)CCC2[C@@]4(C)CC[C@@H](C(C)(C)C4CC([C@@]32C)O)O)C(=O)O1
NPC167423	GXJDGTHMUZRSEA-AFHBHXEDSA-N	n.a.	n.a.	n.a.	332.2	-4.874	4.192	3.921	4.0	0.0	56.51	4.0	3.0	InChI=1S/C20H28O4/c1-11(2)8-17(22)24-19-18-12(3)10-23-16(18)9-14-15(21)7-6-13(4)20(14,19)5/h10-11,13-14,19H,6-9H2,1-5H3/t13-,14-,19+,20+/m0/s1	GXJDGTHMUZRSEA-AFHBHXEDSA-N	CC(C)CC(=O)O[C@@H]1c2c(C)coc2C[C@H]2C(=O)CC[C@H](C)[C@@]12C
NPC167425	PLIRGXSBVYCXHC-HZPDHXFCSA-N	n.a.	n.a.	n.a.	388.22	-5.102	3.8	4.192	5.0	1.0	57.15	10.0	2.0	InChI=1S/C23H32O5/c1-15(11-12-24)16(2)23(17-7-9-19(25-3)21(13-17)27-5)18-8-10-20(26-4)22(14-18)28-6/h7-10,13-16,23-24H,11-12H2,1-6H3/t15-,16-/m1/s1	PLIRGXSBVYCXHC-HZPDHXFCSA-N	C[C@H](CCO)[C@@H](C)C(c1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC
NPC167441	PUSOZTGNPFHUMX-UHFFFAOYSA-N	n.a.	n.a.	360850	1160.56	-2.992	1.385	2.261	25.0	10.0	372.11	20.0	8.0	InChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3	PUSOZTGNPFHUMX-UHFFFAOYSA-N	CN1CCC23CC(=O)C(=C(C13CCc1cc3c(cc21)OCO3)OC)OC
NPC167459	SWOWNYLHRGSEJD-QLQTYUOJSA-N	n.a.	n.a.	11199864	706.5	-7.191	5.11	9.751	9.0	0.0	114.43	29.0	3.0	InChI=1S/C21H32O6/c1-19(2)13(23)5-6-20(3)15-12(22)7-10-8-21(15,17(25)11(10)9-27-4)18(26)14(24)16(19)20/h10-13,15-16,18,22-23,26H,5-9H2,1-4H3/t10-,11-,12+,13+,15+,16-,18+,20+,21+/m1/s1	SWOWNYLHRGSEJD-QLQTYUOJSA-N	CC1(C)[C@H](CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4C[C@]3(C(=O)[C@@H]4COC)[C@H](C(=O)[C@H]12)O)O)O
NPC167477	ZSTLXDUKXARZSB-RXVWUUAHSA-N	n.a.	n.a.	n.a.	505.34	-3.528	2.672	3.384	7.0	2.0	96.3	11.0	3.0	InChI=1S/C29H47NO6/c1-19(15-27(32)36-26-16-24-21(3)17-30(5)18-25(24)22(26)4)7-6-8-20(2)28(33)35-14-13-29(34)11-9-23(31)10-12-29/h8,15,21-26,31,34H,6-7,9-14,16-18H2,1-5H3/b19-15+,20-8+/t21-,22-,23-,24-,25-,26+,29-/m1/s1	ZSTLXDUKXARZSB-RXVWUUAHSA-N	C/C(=C\C(=O)O[C@H]1C[C@@H]2[C@H](C)CN(C)C[C@@H]2[C@H]1C)/CC/C=C(\C)/C(=O)OCC[C@]1(CC[C@H](CC1)O)O
NPC167479	Pongaglabrone	2-(1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one	CHEMBL583961	10957726	306.05	-6.647	3.026	4.37	5.0	0.0	61.81	1.0	5.0	InChI=1S/C18H10O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-8H,9H2	OLRNTGNFKYRPHW-UHFFFAOYSA-N	c1cc2c(cc1c1cc(=O)c3ccc4c(cco4)c3o1)OCO2
NPC167488	MJPMPMZXJIZPRE-UHFFFAOYSA-N	n.a.	n.a.	5315981	194.13	-3.448	3.846	4.328	2.0	1.0	33.37	3.0	2.0	InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h6,10-11H,2-5,7-8H2,1H3	MJPMPMZXJIZPRE-UHFFFAOYSA-N	CCCCC1C2=CCCCC2C(=O)O1
NPC167498	CPZYZLPKCIMJGW-UHFFFAOYSA-N	n.a.	n.a.	3084387	226.06	-5.924	3.135	3.544	3.0	0.0	47.28	0.0	3.0	InChI=1S/C14H10O3/c1-7-4-3-5-9-10(7)13(16)11-8(2)6-17-14(11)12(9)15/h3-6H,1-2H3	CPZYZLPKCIMJGW-UHFFFAOYSA-N	Cc1cccc2c1C(=O)c1c(C)coc1C2=O
NPC16750	DBKIEMOKQWYZOA-ONAWRNRTSA-N	n.a.	n.a.	14488475	338.21	-3.425	2.288	2.897	5.0	1.0	72.83	12.0	0.0	InChI=1S/C15H22O5/c1-14(7-16)3-9-11(5-14)15(2,19)4-8-10(12(9)17)6-20-13(8)18/h9,11-12,16-17,19H,3-7H2,1-2H3/t9-,11+,12+,14-,15+/m1/s1	DBKIEMOKQWYZOA-ONAWRNRTSA-N	C[C@]1(C[C@@H]2[C@H](C1)[C@](C)(CC1=C(COC1=O)[C@H]2O)O)CO
NPC167504	Erythrocentaurin	1-oxo-3,4-dihydroisochromene-5-carbaldehyde	CHEMBL3397161	191120	176.05	-2.717	1.422	1.925	3.0	0.0	43.37	1.0	2.0	InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2	TUADBWMDDLWUME-UHFFFAOYSA-N	O=Cc1cccc2c1CCOC2=O
NPC167505	QSTRBHATEJGVOL-ZDOMXZHHSA-N	n.a.	n.a.	101831403	694.34	-2.364	0.386	-0.008	16.0	10.0	257.68	10.0	5.0	InChI=1S/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,31-,32-/m1/s1	QSTRBHATEJGVOL-ZDOMXZHHSA-N	C=C1C[C@@H](C[C@@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O
NPC167506	CLDCOIMYWCHYPI-OCVOHJKQSA-N	n.a.	n.a.	n.a.	266.15	-2.061	0.155	0.852	4.0	2.0	74.6	2.0	2.0	InChI=1S/C15H22O4/c1-9-4-5-11(10(2)13(17)18)8-14(3)12(16)6-7-15(9,14)19/h9,11,19H,2,4-8H2,1,3H3,(H,17,18)/t9-,11+,14-,15+/m0/s1	CLDCOIMYWCHYPI-OCVOHJKQSA-N	C[C@H]1CC[C@H](C[C@@]2(C)C(=O)CC[C@@]12O)C(=C)C(=O)O
NPC16751	YOTUXHIWBVZAJQ-IMBPCTNVSA-N	n.a.	n.a.	91930355	467.29	-3.996	1.834	1.299	8.0	3.0	100.85	6.0	6.0	InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23-,24+,25+/m1/s1	YOTUXHIWBVZAJQ-IMBPCTNVSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)([C@]([C@H]([C@H]23)OC)([C@H]14)O)O)OC)OC)CO
NPC167510	WOBWHVWPNZGFMD-FUIJOQDSSA-N	n.a.	n.a.	101518726	504.24	-3.503	1.037	2.247	9.0	6.0	160.21	5.0	5.0	InChI=1S/C27H36O9/c1-13(2)24(32)11-15(4)26(33)17-10-14(3)19(29)27(17,34)23(31)25(12-28)21(36-25)18(26)20(24)35-22(30)16-8-6-5-7-9-16/h5-9,14-15,17-21,23,28-29,31-34H,1,10-12H2,2-4H3/t14-,15-,17+,18-,19+,20-,21+,23-,24-,25+,26+,27-/m1/s1	WOBWHVWPNZGFMD-FUIJOQDSSA-N	C=C(C)[C@@]1(C[C@@H](C)[C@@]2([C@@H]3C[C@@H](C)[C@@H]([C@]3([C@@H]([C@]3(CO)[C@H]([C@H]2[C@H]1OC(=O)c1ccccc1)O3)O)O)O)O)O
NPC167516	VFFZTNVCORWDDD-QRVUJZRBSA-N	n.a.	n.a.	639652	902.49	-3.536	2.097	1.207	18.0	10.0	276.14	8.0	9.0	InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3/t18-,19-,20-,21+,22-,23-,24+,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1	VFFZTNVCORWDDD-QRVUJZRBSA-N	C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@H]4CC[C@H]5C[C@H]([C@@H](C[C@]5(C)[C@@H]4CC[C@]23C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O[C@]21CC[C@H](CO)CO2
NPC167520	BFZYBCQQNHPKDI-RDDDGLTNSA-M	n.a.	n.a.	n.a.	308.06	-0.303	-0.844	-1.558	8.0	4.0	133.52	6.0	1.0	InChI=1S/C11H16O8S/c1-18-8-3-6(4-9(19-2)10(8)14)11(7(13)5-12)20(15,16)17/h3-4,7,11-14H,5H2,1-2H3,(H,15,16,17)/p-1/t7-,11-/m1/s1	BFZYBCQQNHPKDI-RDDDGLTNSA-M	COc1cc(cc(c1[O-])OC)[C@H]([C@@H](CO)O)S(=O)(=O)O
NPC167527	Dauca-3,11-Dien-2Alpha,15-Diol	(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol	CHEMBL1095249	46211176	236.18	-2.694	3.226	2.894	2.0	2.0	40.46	2.0	2.0	InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)8-14(17)11(9-16)4-5-13(12)15/h4,12-14,16-17H,1,5-9H2,2-3H3/t12-,13-,14-,15+/m0/s1	DFMMGRNYUNRZMT-ZQDZILKHSA-N	C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](C(=CC[C@@H]12)CO)O
NPC167531	YBMSCCGVVSSARE-DEQZDSFDSA-N	n.a.	n.a.	5319270	208.16	-0.74	1.423	1.417	3.0	1.0	41.46	0.0	2.0	InChI=1S/C29H44O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,22-24,31H,9-17H2,1-7H3/t22?,23?,24?,27?,28?,29-/m1/s1	YBMSCCGVVSSARE-DEQZDSFDSA-N	CC1(C)CCC2=C(C1)C1=CCC3C4(C)CCC(C(C)(C)C4CCC3(C)[C@]1(C)CC2=O)O
NPC167539	VMCDFWKTDCXEJZ-FQEVSTJZSA-N	n.a.	n.a.	n.a.	309.17	-5.681	4.09	5.28	3.0	0.0	31.23	3.0	3.0	InChI=1S/C20H23NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-11,13H,7,12H2,1-4H3/t20-/m0/s1	VMCDFWKTDCXEJZ-FQEVSTJZSA-N	CC(=CCC[C@@]1(C)C=Cc2c(c3ccccc3n(C)c2=O)O1)C
NPC16754	PBVGYVJIVLAMFY-ZBEGNZNMSA-N	n.a.	n.a.	361910	286.08	-4.048	2.892	2.736	5.0	2.0	68.15	1.0	4.0	InChI=1S/C16H14O5/c1-19-8-2-3-9-14(4-8)20-7-11-10-5-12(17)13(18)6-15(10)21-16(9)11/h2-6,11,16-18H,7H2,1H3/t11-,16-/m0/s1	PBVGYVJIVLAMFY-ZBEGNZNMSA-N	COc1ccc2c(c1)OC[C@H]1c3cc(c(cc3O[C@@H]21)O)O
NPC167545	XTIADNINQBIUNR-UHFFFAOYSA-N	n.a.	n.a.	545611	198.23	-6.311	5.753	5.969	0.0	0.0	0.0	7.0	0.0	InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3	XTIADNINQBIUNR-UHFFFAOYSA-N	CCC(C)CCC(C)CC(C)C(C)C
NPC167546	YJWBWQWUHVXPNC-CQSZACIVSA-N	n.a.	CHEMBL478754	317843	339.15	-3.799	2.798	3.3	5.0	0.0	40.16	2.0	5.0	InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m1/s1	YJWBWQWUHVXPNC-CQSZACIVSA-N	COc1cc2c(cc1OC)C[C@@H]1c3c2c2OCOc2cc3CCN1C
NPC167551	HAKDYPJVGUKNJQ-KTAJNNJTSA-N	n.a.	n.a.	5317432	200.03	-4.586	3.964	4.216	1.0	0.0	13.14	1.0	2.0	InChI=1S/C12H8OS/c1(5-11-6-3-9-13-11)2-7-12-8-4-10-14-12/h1,3-6,8-10H/b5-1-	HAKDYPJVGUKNJQ-KTAJNNJTSA-N	C(=C\c1ccco1)\C#Cc1cccs1
NPC167571	2-(4-Hydroxyphenyl)-3,4-Dihydro-2H-Chromene-3,5,7-Triol	2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	CHEMBL1326092	282014	274.08	-3.018	2.1	1.592	5.0	4.0	90.15	1.0	3.0	InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2	RSYUFYQTACJFML-UHFFFAOYSA-N	c1cc(ccc1C1C(Cc2c(cc(cc2O1)O)O)O)O
NPC167573	DDZIRZOOWFHUHL-AHJFQOKESA-N	n.a.	n.a.	n.a.	634.39	-4.209	4.924	6.242	7.0	4.0	124.29	5.0	6.0	InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(32(42)34(2,3)28(35)17-18-37(29,36)6)46-30(41)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40,42,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1	DDZIRZOOWFHUHL-AHJFQOKESA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)OC(=O)/C=C\c3ccc(cc3)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC167576	Moracin C	5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol	CHEMBL2018876	155248	310.12	-3.161	3.393	5.436	4.0	3.0	73.83	3.0	3.0	InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3	ZTGHWUWBQNCCOH-UHFFFAOYSA-N	CC(=CCc1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C
NPC167577	Ethyl Cinnamate	ethyl (E)-3-phenylprop-2-enoate	CHEMBL318196	637758	176.08	-3.149	3.203	2.694	2.0	0.0	26.3	4.0	1.0	InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+	KBEBGUQPQBELIU-CMDGGOBGSA-N	CCOC(=O)/C=C/c1ccccc1
NPC167584	YMOZDSOQMXJHIG-NSCUHMNNSA-N	n.a.	n.a.	101767298	264.21	-4.538	2.95	4.977	2.0	1.0	37.3	11.0	0.0	InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-3H,4,7-16H2,1H3,(H,18,19)/b3-2+	YMOZDSOQMXJHIG-NSCUHMNNSA-N	C/C=C/CC#CCCCCCCCCCCC(=O)O
NPC16759	IMIDCLIXDOAPMK-HNNXBMFYSA-N	n.a.	n.a.	n.a.	218.17	-4.858	3.434	3.804	1.0	1.0	20.23	4.0	1.0	InChI=1S/C15H22O/c1-6-15(5,16)10-9-14-12(3)8-7-11(2)13(14)4/h6-8,16H,1,9-10H2,2-5H3/t15-/m0/s1	IMIDCLIXDOAPMK-HNNXBMFYSA-N	C=C[C@@](C)(CCc1c(C)ccc(C)c1C)O
NPC167594	JTVSKPTWBQUBTJ-MBUQVJOVSA-N	n.a.	n.a.	24884124	398.1	-2.11	-0.196	-0.966	10.0	6.0	158.3	3.0	5.0	InChI=1S/C15H23ClO10/c16-13-9(18)5-1-4-2-6(8(5)15(13,22)26-25-4)23-14-12(21)11(20)10(19)7(3-17)24-14/h4-14,17-22H,1-3H2/t4?,5-,6?,7-,8?,9+,10-,11+,12-,13?,14-,15+/m1/s1	JTVSKPTWBQUBTJ-MBUQVJOVSA-N	C1C2CC(C3[C@@H]1[C@@H](C([C@@]3(O)OO2)Cl)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC167595	Khrinone D	5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one	CHEMBL1079792	44613794	328.06	-4.019	2.823	2.958	7.0	2.0	98.36	2.0	4.0	InChI=1S/C17H12O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-6,18-19H,7H2,1H3	YCXPVHYOMBNKEI-UHFFFAOYSA-N	COc1cc2c(cc1c1coc3cc(cc(c3c1=O)O)O)OCO2
NPC167598	RDBOKLTXJDYSFQ-ABMOCFRJSA-N	n.a.	n.a.	16083158	364.31	-7.596	7.077	8.874	0.0	0.0	0.0	5.0	4.0	InChI=1S/C27H40/c1-18(2)9-8-10-19(3)25-13-14-26-24-17-21-11-6-7-12-22(21)20(4)23(24)15-16-27(25,26)5/h6,11,17-19,25-26H,7-10,12-16H2,1-5H3/t19-,25-,26+,27-/m1/s1	RDBOKLTXJDYSFQ-ABMOCFRJSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2c3cc4C=CCCc4c(C)c3CC[C@]12C
NPC167599	XTGYWZXUYFAABL-WKSBAVGDSA-N	n.a.	n.a.	5318514	394.19	-2.338	1.535	1.136	6.0	1.0	62.24	3.0	6.0	InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5+/t15?,20?,22-,23?/m0/s1	XTGYWZXUYFAABL-WKSBAVGDSA-N	COc1cc2c(cc1OC)N1C(=O)CC=C3C4CC5C2(CCN5C/C/4=C\CO)[C@@H]13
NPC167606	Withaferin A	n.a.	CHEMBL1221986	49864510	470.27	-4.635	3.769	3.744	6.0	1.0	93.2	3.0	6.0	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21-,23-,24+,26+,27-,28+/m0/s1	DBRXOUCRJQVYJQ-BZMBVROXSA-N	OCC1=C(C)C[C@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C
NPC167611	ZYBRYSOZRVIJFH-IPILKAEWSA-N	n.a.	n.a.	n.a.	322.14	-2.518	1.286	1.151	6.0	1.0	85.36	3.0	3.0	InChI=1S/C17H22O6/c1-9-13-12(22-16(9)20)7-11(8-21-10(2)18)5-4-6-17(3)15(23-17)14(13)19/h5,12-15,19H,1,4,6-8H2,2-3H3/b11-5-/t12-,13+,14-,15-,17-/m0/s1	ZYBRYSOZRVIJFH-IPILKAEWSA-N	C=C1[C@@H]2[C@H](C/C(=C/CC[C@@]3(C)[C@H]([C@H]2O)O3)/COC(=O)C)OC1=O
NPC167624	Farrerol	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one	CHEMBL507611	442396	300.1	-3.531	2.237	3.541	5.0	3.0	86.99	1.0	3.0	InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1	DYHOLQACRGJEHX-ZDUSSCGKSA-N	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O
NPC167625	QITAPBJXOHCHQR-UHFFFAOYSA-N	n.a.	n.a.	71357556	244.07	-3.216	2.324	2.283	4.0	1.0	63.58	1.0	3.0	InChI=1S/C14H12O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-7,16H,1-2H3	QITAPBJXOHCHQR-UHFFFAOYSA-N	CC(C)(c1cc2cc3ccc(=O)oc3cc2o1)O
NPC167633	SHPPXMGVUDNKLV-JNJMNIGZSA-N	n.a.	n.a.	n.a.	594.16	-3.373	-0.018	0.491	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1	SHPPXMGVUDNKLV-JNJMNIGZSA-N	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1cc(c2c(=O)cc(c3ccc(c(c3)O)O)oc2c1)O)O)O)O)O)O
NPC167634	DFCXLWVWSHBLPT-OTMKDXJRSA-N	n.a.	n.a.	n.a.	640.16	-2.987	-0.369	-0.385	17.0	10.0	278.66	8.0	5.0	InChI=1S/C28H32O17/c1-40-15-4-9(2-3-10(15)31)14-6-12(33)18-11(32)5-13(34)24(25(18)41-14)44-28-26(22(38)20(36)17(8-30)43-28)45-27-23(39)21(37)19(35)16(7-29)42-27/h2-6,16-17,19-23,26-32,34-39H,7-8H2,1H3/t16-,17-,19-,20-,21+,22+,23-,26-,27+,28+/m1/s1	DFCXLWVWSHBLPT-OTMKDXJRSA-N	COc1cc(ccc1O)c1cc(=O)c2c(cc(c(c2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC167635	Complanadine E	n.a.	CHEMBL1644378	53320497	488.39	-2.679	4.35	4.384	4.0	3.0	48.98	1.0	8.0	InChI=1S/C32H48N4/c1-19-12-22-15-30-26(31(16-19)24(22)5-3-9-34-31)7-8-28(36-30)23-13-27-29(33-18-23)14-21-11-20(2)17-32(27)25(21)6-4-10-35-32/h13,18-22,24-26,28,30,34-36H,3-12,14-17H2,1-2H3/t19-,20-,21+,22+,24-,25-,26-,28+,30-,31-,32-/m1/s1	IRZUNWKJFGYZDJ-RCMTYSEESA-N	C[C@@H]1C[C@H]2C[C@@H]3[C@@H](CC[C@@H](c4cc5c(C[C@@H]6C[C@@H](C)C[C@]75[C@@H]6CCCN7)nc4)N3)[C@@]3(C1)[C@@H]2CCCN3
NPC167636	YKTXUUJZENEUGL-MKHRZCKRSA-N	n.a.	n.a.	443417	382.19	-4.126	2.171	2.032	6.0	0.0	63.66	4.0	6.0	InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16?,18?,20-,21+,22-/m0/s1	YKTXUUJZENEUGL-MKHRZCKRSA-N	CC[C@@]12CC(=C3[C@]4(CCN(CC5C1O5)[C@@H]24)c1ccc(cc1N3)OC)C(=O)OC
NPC167645	ACNJJWGXZLMAAX-UHFFFAOYSA-N	n.a.	n.a.	14139288	142.14	-2.415	3.011	3.012	1.0	0.0	17.07	5.0	0.0	InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h7-9H,4-6H2,1-3H3	ACNJJWGXZLMAAX-UHFFFAOYSA-N	CC(C)CCCC(C)C=O
NPC167646	JBFOLLJCGUCDQP-YRIDSSQKSA-N	n.a.	n.a.	124511063	446.08	-3.835	0.624	1.776	11.0	6.0	187.12	4.0	4.0	InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m1/s1	JBFOLLJCGUCDQP-YRIDSSQKSA-N	c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O)O)[O-]
NPC167647	GQFPWKFVZSSJSR-UHFFFAOYSA-N	n.a.	n.a.	12318570	268.08	-3.087	2.513	2.295	5.0	0.0	61.31	3.0	3.0	InChI=1S/C15H12N2O3/c1-19-12-8-4-7-11-14(12)17-10-6-3-5-9(13(10)16-11)15(18)20-2/h3-8H,1-2H3	GQFPWKFVZSSJSR-UHFFFAOYSA-N	COc1cccc2c1nc1cccc(c1n2)C(=O)OC
NPC167653	MAEKWBKBDRQLTC-BOXQRUPDSA-N	n.a.	n.a.	10427513	342.26	-3.533	3.714	4.951	2.0	0.0	26.3	2.0	3.0	InChI=1S/C23H34O2/c1-17-9-12-21-22(2,3)13-6-14-23(21,4)20(17)11-10-18-7-5-8-19(24)16-25-15-18/h5,7-8,16,21,24H,6,9-15H2,1-4H3/b8-5-,18-7-,19-16+/t21-,23+/m0/s1	MAEKWBKBDRQLTC-BOXQRUPDSA-N	CC1=C(CCC2=CC=CC(=COC2)O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
NPC167658	YTSUVFCOVQACBU-QZKCOOTNSA-N	n.a.	n.a.	101916310	414.17	-4.707	3.315	3.943	7.0	1.0	91.29	9.0	3.0	InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30-,31-,32+,33-,34+/m1/s1	YTSUVFCOVQACBU-QZKCOOTNSA-N	C[C@H](C[C@H](CCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC167663	1,3,8-Tri-O-Methylemodin	1,3,8-trimethoxy-6-methylanthracene-9,10-dione	CHEMBL428867	7330510	312.1	-5.928	3.103	3.506	5.0	0.0	61.83	3.0	3.0	InChI=1S/C18H16O5/c1-9-5-11-15(13(6-9)22-3)18(20)16-12(17(11)19)7-10(21-2)8-14(16)23-4/h5-8H,1-4H3	HICKZJMJOXACIR-UHFFFAOYSA-N	Cc1cc2c(c(c1)OC)C(=O)c1c(cc(cc1OC)OC)C2=O
NPC167667	OWHOEKLNSDNYTQ-IDAMAFBJSA-N	n.a.	n.a.	10720804	522.19	-4.96	3.09	3.224	9.0	2.0	112.91	8.0	5.0	InChI=1S/C29H30O9/c1-33-18-14-21(36-4)25-22(15-18)38-29(17-11-12-19(34-2)20(13-17)35-3)24(16-9-7-6-8-10-16)23(27(31)37-5)26(30)28(25,29)32/h6-15,23-24,26,30,32H,1-5H3/t23-,24-,26-,28+,29+/m1/s1	OWHOEKLNSDNYTQ-IDAMAFBJSA-N	COc1cc(c2c(c1)O[C@@]1(c3ccc(c(c3)OC)OC)[C@H](c3ccccc3)[C@H]([C@H]([C@@]21O)O)C(=O)OC)OC
NPC167686	GIIJNOYZQLEMIA-UVRZSJBRSA-N	n.a.	n.a.	12085703	400.26	-3.512	4.039	6.414	4.0	4.0	80.92	14.0	2.0	InChI=1S/C21H32O3/c1-14(2)17-7-10-21-11-15(16(12-21)13-22)5-6-18(21)20(17,3)9-8-19(23)24-4/h12,15,17-18,22H,1,5-11,13H2,2-4H3/t15-,17-,18+,20-,21+/m1/s1	GIIJNOYZQLEMIA-UVRZSJBRSA-N	C=C(C)[C@H]1CC[C@]23C[C@@H](CC[C@H]3[C@]1(C)CCC(=O)OC)C(=C2)CO
NPC167704	LBTAFDHXNSPZSZ-RLWBLTEGSA-N	n.a.	n.a.	n.a.	346.16	-1.581	-0.061	0.313	8.0	5.0	136.68	4.0	2.0	InChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/p-1/t8-,9-,11-,12-,13-,15-/m0/s1	LBTAFDHXNSPZSZ-RLWBLTEGSA-N	CC1=C(C(=O)[O-])C(C)(C)C[C@H](C1)O[C@@H]1[C@H]([C@H]([C@H]([C@H](CO)O1)O)O)O
NPC167706	(2S,4As,5R,6R,8Ar)-1,1,4A,6-Tetramethyl-5-((3E,7E)-4,8,12-Trimethyltrideca-3,7,11-Trienyl)Decahydronaphthalene-2,6-Diol	(1R,2R,4aR,6S,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol	CHEMBL1916182	57401582	444.4	-5.916	5.713	7.503	2.0	2.0	40.46	9.0	2.0	InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-27,31-32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26+,27-,29-,30+/m0/s1	QGERZRKJXVVRQA-NJACTVBXSA-N	C/C(=C\CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)/CC/C=C(/CCC=C(C)C)\C
NPC167718	HTPQPMPFXUWUOT-BSDCMEITSA-N	n.a.	n.a.	5379348	352.13	-8.996	4.717	6.762	5.0	1.0	69.67	4.0	4.0	InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,25H/b24-23?,26-22+	HTPQPMPFXUWUOT-BSDCMEITSA-N	c1ccc(cc1)N=Nc1ccc(cc1)N/N=C/1\c2ccccc2C=CC1=O
NPC167724	Alstolucine F	n.a.	CHEMBL1651104	10246517	338.16	-3.062	1.217	1.34	5.0	0.0	58.97	3.0	5.0	InChI=1S/C20H22N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13+,16-,20+/m0/s1	DHAOEWPYRANXCZ-MAOAEMCLSA-N	CC(=O)[C@H]1CN2CC[C@@]34c5ccccc5NC4=C([C@H]1C[C@H]23)C(=O)OC
NPC167739	NWSWVIKHALGAER-KVLFNOHQSA-N	n.a.	n.a.	442171	280.13	-2.563	1.16	0.865	5.0	2.0	79.29	0.0	4.0	InChI=1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1	NWSWVIKHALGAER-KVLFNOHQSA-N	C[C@@H]1C[C@@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@@]2(C)[C@H]1[C@@H]1[C@H]([C@@H]2O)O1)O
NPC167746	VVDFJJZWKCQBJC-AIVBWKQFSA-N	n.a.	n.a.	n.a.	234.13	-1.943	1.745	1.543	3.0	2.0	49.69	4.0	2.0	InChI=1S/C14H18O3/c1-2-5-12(15)13(16)8-14-11-7-4-3-6-10(11)9-17-14/h2-7,12-16H,8-9H2,1H3/b5-2+/t12-,13+,14+/m0/s1	VVDFJJZWKCQBJC-AIVBWKQFSA-N	C/C=C/[C@@H]([C@@H](C[C@@H]1c2ccccc2CO1)O)O
NPC167757	OAQVNHWNJRZYDE-UHFFFAOYSA-N	n.a.	n.a.	3064530	413.29	-4.577	4.495	6.445	4.0	2.0	58.56	17.0	1.0	InChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h4-5,7-8,10-11,19-21,28H,3,6,9,12-18,22H2,1-2H3,(H,27,29)	OAQVNHWNJRZYDE-UHFFFAOYSA-N	CCC=CCC=CCC=CCCCCCCCC(=NCc1ccc(c(c1)OC)O)O
NPC167759	Dodeca-2E,4Z-Diene-8,10-Diynoic Acid Isobutylamide	(2E,4Z)-N-(2-methylpropyl)dodeca-2,4-dien-8,10-diynamide	CHEMBL454195	11651673	243.16	-3.228	3.394	3.361	2.0	1.0	29.1	7.0	0.0	InChI=1S/C16H21NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b11-10-,13-12+	FOAKNWSNLWCNHO-JPYSRSMKSA-N	CC#CC#CCC/C=C\C=C\C(=NCC(C)C)O
NPC16776	OGMMMIQNKISVCQ-XDSPJLLDSA-N	n.a.	n.a.	n.a.	702.16	-3.447	2.566	5.289	15.0	9.0	257.04	7.0	6.0	InChI=1S/C36H30O15/c1-15(2)4-6-19-20(32-33(48-3)31(44)28-23(41)11-17(37)13-26(28)49-32)7-9-25(30(19)43)50-36(47)34(45)29-24(42)12-18(38)14-27(29)51-35(36,46)16-5-8-21(39)22(40)10-16/h4-5,7-14,37-43,46-47H,6H2,1-3H3/t35-,36+/m1/s1	OGMMMIQNKISVCQ-XDSPJLLDSA-N	CC(=CCc1c(ccc(c1O)O[C@]1(C(=O)c2c(cc(cc2O[C@@]1(c1ccc(c(c1)O)O)O)O)O)O)c1c(c(=O)c2c(cc(cc2o1)O)O)OC)C
NPC167767	FYEZJIXULOZDRT-VQTJNVASSA-N	n.a.	n.a.	n.a.	376.15	-2.518	1.5	1.072	7.0	4.0	108.61	9.0	2.0	InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/t19-,20+/m0/s1	FYEZJIXULOZDRT-VQTJNVASSA-N	COc1cc(ccc1O)[C@H]([C@H](CO)Oc1ccc(C=CCO)cc1OC)O
NPC167779	ZPVNGJGUGQFSPC-AOZDQXPJSA-N	n.a.	n.a.	n.a.	654.43	-3.301	2.924	3.077	10.0	7.0	169.3	10.0	5.0	InChI=1S/C36H62O10/c1-18(2)21(14-20(4)37)9-8-19(3)27-29(41)30(42)32-35(27,6)13-11-26-34(5)12-10-22(15-23(34)24(38)16-36(26,32)43)46-33-31(44-7)28(40)25(39)17-45-33/h15,18-22,24-33,37-43H,8-14,16-17H2,1-7H3/t19-,20+,21-,22+,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35-,36+/m1/s1	ZPVNGJGUGQFSPC-AOZDQXPJSA-N	CC(C)[C@H](CC[C@@H](C)[C@H]1[C@H]([C@H]([C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C=C3[C@@H](C[C@@]21O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)OC)O)O)C[C@H](C)O
NPC167805	TYPSVDGIQAOBAD-UHFFFAOYSA-N	n.a.	n.a.	5321065	216.15	-4.619	4.351	4.476	1.0	0.0	13.14	0.0	3.0	InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3	TYPSVDGIQAOBAD-UHFFFAOYSA-N	C=C1CCCC2(C)Cc3c(CC12)c(C)co3
NPC167815	4'-Demethylnobiletin	2-(4-hydroxy-3-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one	CHEMBL225703	21593928	388.12	-4.146	2.647	2.818	8.0	1.0	96.59	6.0	3.0	InChI=1S/C20H20O8/c1-23-14-8-10(6-7-11(14)21)13-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,21H,1-5H3	NHMZUDOXUOAEOH-UHFFFAOYSA-N	COc1cc(ccc1O)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)OC
NPC167821	DZYFVCXNJAYEPO-BURFUSLBSA-N	n.a.	n.a.	n.a.	261.14	-3.24	1.298	2.44	4.0	3.0	80.39	6.0	1.0	InChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3/t14-,15+,17+,18+/m0/s1	DZYFVCXNJAYEPO-BURFUSLBSA-N	C=C1CC[C@H](C(=C)C(=O)C[C@@H]2[C@H]1C[C@]2(C)COC(=O)C)OC
NPC167826	GRQNRKQXLLLWGN-UHFFFAOYSA-N	n.a.	n.a.	475342	218.17	-4.01	2.589	3.195	1.0	0.0	17.07	0.0	2.0	InChI=1S/C18H8Cl6O3/c19-8-1-3-14(10(21)5-8)26-17-12(23)7-13(24)18(16(17)25)27-15-4-2-9(20)6-11(15)22/h1-7,25H	GRQNRKQXLLLWGN-UHFFFAOYSA-N	c1cc(c(cc1Cl)Cl)Oc1c(cc(c(c1O)Oc1ccc(cc1Cl)Cl)Cl)Cl
NPC167842	VOINFTRGCXKTSD-NJARODRFSA-N	n.a.	n.a.	23426429	524.18	-3.844	1.63	3.287	9.0	1.0	125.43	6.0	3.0	InChI=1S/C26H33ClO9/c1-12-8-9-19(34-16(5)29)25(7)11-10-18(33-15(4)28)13(2)20(25)22(35-17(6)30)26(32)14(3)24(31)36-23(26)21(12)27/h8-11,13-14,18-23,32H,1H2,2-7H3/b9-8-/t13-,14-,18+,19-,20+,21-,22-,23-,25+,26+/m0/s1	VOINFTRGCXKTSD-NJARODRFSA-N	C=C1/C=C\[C@@H]([C@@]2(C)C=C[C@H]([C@H](C)[C@@H]2[C@@H]([C@@]2([C@@H](C)C(=O)O[C@H]2[C@H]1Cl)O)OC(=O)C)OC(=O)C)OC(=O)C
NPC167856	NSIWXUNXEYBCMD-YDWOUDIXSA-N	n.a.	n.a.	n.a.	926.52	-3.896	3.389	3.682	17.0	9.0	263.75	9.0	8.0	InChI=1S/C48H78O17/c1-22-29(51)31(53)35(57)41(61-22)62-26-20-60-40(34(56)30(26)52)64-37-33(55)32(54)36(39(58)59-9)63-42(37)65-38-25(50)19-45(6)27(44(38,4)5)12-13-47(8)28(45)11-10-23-24-18-43(2,3)14-16-48(24,21-49)17-15-46(23,47)7/h10,22,24-38,40-42,49-57H,11-21H2,1-9H3/t22-,24-,25-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+,36-,37+,38-,40-,41-,42-,45-,46+,47+,48+/m0/s1	NSIWXUNXEYBCMD-YDWOUDIXSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)OC)O[C@H]1O[C@H]1[C@H](C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)CO)C1(C)C)O)O)O)O)O)O
NPC167860	Trigonostemonine C	7-methoxy-1-quinolin-4-yl-9H-pyrido[3,4-b]indole	CHEMBL1957104	49800816	325.12	-6.094	3.692	4.427	4.0	1.0	50.8	2.0	5.0	InChI=1S/C21H15N3O/c1-25-13-6-7-15-17-9-11-23-20(21(17)24-19(15)12-13)16-8-10-22-18-5-3-2-4-14(16)18/h2-12,24H,1H3	XXGIAGKWTXSGQY-UHFFFAOYSA-N	COc1ccc2c3ccnc(c4ccnc5ccccc45)c3[nH]c2c1
NPC167863	RESIMHRPGANVBX-UDIARPCQSA-N	n.a.	n.a.	n.a.	136.13	-4.225	3.992	4.154	0.0	0.0	0.0	2.0	1.0	InChI=1S/C10H16/c1-8(2)5-6-9-7-10(9,3)4/h5-6,9H,1,7H2,2-4H3/b6-5-/t9-/m0/s1	RESIMHRPGANVBX-UDIARPCQSA-N	C=C(C)/C=C\[C@H]1CC1(C)C
NPC167871	BBBLWUNOYIWSLY-AZZDVEEMSA-N	n.a.	n.a.	n.a.	528.24	-4.379	2.684	3.275	9.0	3.0	135.66	2.0	7.0	InChI=1S/C29H36O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h3,10,14-15,18-22,25,33-34H,4-9,11-13H2,1-2H3/t15-,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1	BBBLWUNOYIWSLY-AZZDVEEMSA-N	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]1CC3=CC[C@@H]4[C@H](CC[C@]5(C)[C@H](CC[C@]45O)C4=CC(=O)OC4)[C@]3(C[C@H]1O2)C=O)O
NPC167872	QCLBMEWHUVHURX-ICHOQEBTSA-N	n.a.	n.a.	n.a.	296.2	-2.471	2.0	2.093	4.0	2.0	66.76	6.0	1.0	InChI=1S/C17H28O4/c1-15(2,19)9-6-10-17(4,20)16(3)11-7-13(8-12-16)14(18)21-5/h6-7,9,19-20H,8,10-12H2,1-5H3/b9-6+/t16-,17-/m0/s1	QCLBMEWHUVHURX-ICHOQEBTSA-N	CC(C)(/C=C/C[C@@](C)([C@@]1(C)CC=C(CC1)C(=O)OC)O)O
NPC167881	Neobritannilactone B	(3aR,4S,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one	CHEMBL503702	11528898	248.14	-3.277	2.491	2.161	3.0	1.0	46.53	0.0	2.0	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1	PDEJECFRCJOMEN-RZPRNJIHSA-N	C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)O
NPC167891	Yuexiandajisu F	(2R,3R,4bR,7R,8aR,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,3-diol	CHEMBL3234207	90670331	304.24	-5.14	3.469	3.967	2.0	2.0	40.46	1.0	3.0	InChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13(12-19)7-8-14-15(20)11-16(21)17(22)18(14,2)3/h6,11,13-14,16-17,21-22H,1,7-10,12H2,2-5H3/t13-,14-,16-,17+,19-,20-/m1/s1	FPJMLNAVZWUNGU-VRSGAVDSSA-N	C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=C[C@@H](O)[C@@H](C1(C)C)O)C
NPC167893	Vernoflexuoside Tetra Acetyl	[(2R,3R,4S,5R,6R)-6-[[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate	CHEMBL501095	44579991	576.22	-3.714	1.601	1.92	12.0	0.0	149.96	11.0	4.0	InChI=1S/C29H36O12/c1-12-8-9-19-13(2)28(34)41-24(19)23-14(3)21(10-20(12)23)39-29-27(38-18(7)33)26(37-17(6)32)25(36-16(5)31)22(40-29)11-35-15(4)30/h19-27,29H,1-3,8-11H2,4-7H3/t19-,20-,21-,22+,23-,24-,25+,26-,27+,29+/m0/s1	LWUIBERWWYBNAR-TXOONIJASA-N	C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](C[C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C
NPC167894	SVZNWKSSPDZCCD-UHFFFAOYSA-N	n.a.	n.a.	5319871	392.2	-4.514	2.62	3.398	4.0	2.0	74.6	6.0	4.0	InChI=1S/C25H28O4/c1-14-9-19-12-20(25(29)24(19)15(2)21(14)6-8-27)11-18-10-17-3-4-23(28)22(17)13-16(18)5-7-26/h9-10,13,20,26-27H,3-8,11-12H2,1-2H3	SVZNWKSSPDZCCD-UHFFFAOYSA-N	Cc1cc2CC(Cc3cc4CCC(=O)c4cc3CCO)C(=O)c2c(C)c1CCO
NPC16791	BKGUPIVDQHHVMV-WTVLMFSLSA-N	n.a.	CHEMBL1867703	16745516	514.22	-4.42	3.243	3.767	9.0	1.0	101.91	7.0	4.0	InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26+,28-/m0/s1	BKGUPIVDQHHVMV-WTVLMFSLSA-N	C/C=C(\C(=O)O[C@@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C
NPC167910	XHMZLRFGDPKVBR-OEOHJQQPSA-N	n.a.	n.a.	n.a.	738.24	-3.693	-0.044	0.01	18.0	7.0	250.98	10.0	7.0	InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30-,33-,34+/m0/s1	XHMZLRFGDPKVBR-OEOHJQQPSA-N	COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(cc2[C@@H]([C@H]2COC(=O)[C@@H]12)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O1)O)O)O)OCO3
NPC167918	HLRLKFALZVILBO-HCFCEQCNSA-N	n.a.	n.a.	n.a.	273.17	-3.175	2.328	2.14	3.0	1.0	36.0	3.0	4.0	InChI=1S/C17H23NO2/c1-3-11(2)6-4-5-7-14-12-10-13(12)17(19)16-15(20-16)8-9-18(14)17/h3-7,12-16,19H,8-10H2,1-2H3/b6-4+,7-5+,11-3+/t12-,13+,14+,15+,16+,17+/m1/s1	HLRLKFALZVILBO-HCFCEQCNSA-N	C/C=C(\C)/C=C/C=C/[C@H]1[C@@H]2C[C@@H]2[C@@]2([C@@H]3[C@H](CCN12)O3)O
NPC167920	FJKKZNIYYVEYOL-QEJZJMRPSA-N	n.a.	n.a.	9837597	692.17	-4.095	0.071	0.89	15.0	10.0	256.29	6.0	7.0	InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14-,15-/m0/s1	FJKKZNIYYVEYOL-QEJZJMRPSA-N	C=C[C@@]1(C)CC[C@@H]([C@@H](C)C(=O)CC=C(C)C)O1
NPC167922	OKIHRVKXRCAJFQ-AHBDIROXSA-M	n.a.	n.a.	53477656	796.46	-3.602	2.114	2.664	14.0	9.0	236.06	7.0	7.0	InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1	OKIHRVKXRCAJFQ-AHBDIROXSA-M	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](C1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
NPC167924	FEPYBCIIYOUFFF-SVEKWQSASA-N	n.a.	n.a.	n.a.	328.17	-4.314	3.243	3.577	4.0	1.0	62.97	0.0	5.0	InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12+,13-,16+,19+,20-/m0/s1	FEPYBCIIYOUFFF-SVEKWQSASA-N	CC1=C2[C@H](C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4CC[C@]43[C@@H]2O4)OC1=O
NPC167925	NFJKQANKUCVGAW-ZCXUNETKSA-N	n.a.	n.a.	5316552	110.11	-3.157	3.249	3.335	0.0	0.0	0.0	2.0	0.0	InChI=1S/C31H42N4O4/c1-7-21(4)26-30(37)32-18-17-22-13-15-24(16-14-22)39-28(20(2)3)27(31(38)33-26)34-29(36)25(35(5)6)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)/b18-17-	NFJKQANKUCVGAW-ZCXUNETKSA-N	CCC(C)C1C(=N/C=C\c2ccc(cc2)OC(C(C)C)C(C(=N1)O)N=C(C(Cc1ccccc1)N(C)C)O)O
NPC167931	CSKINCSXMLCMAR-RWSFTLGLSA-N	n.a.	n.a.	12313993	204.19	-5.47	4.121	4.888	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,15-/m0/s1	CSKINCSXMLCMAR-RWSFTLGLSA-N	C[C@H]1CCC2=C1C[C@H]1CC[C@]2(C)C1(C)C
NPC167932	SNKFFCBZYFGCQN-UHFFFAOYSA-N	n.a.	n.a.	119177	718.15	-3.88	2.836	2.216	16.0	9.0	278.04	14.0	5.0	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)	SNKFFCBZYFGCQN-UHFFFAOYSA-N	c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc1ccc(c2c1C(C(c1ccc(c(c1)O)O)O2)C(=O)OC(Cc1ccc(c(c1)O)O)C(=O)O)O)O)O
NPC167934	3-Methoxy-5-Phenylphenol	3-methoxy-5-phenylphenol	CHEMBL470237	12000323	200.08	-3.455	3.506	3.383	2.0	1.0	29.46	2.0	2.0	InChI=1S/C13H12O2/c1-15-13-8-11(7-12(14)9-13)10-5-3-2-4-6-10/h2-9,14H,1H3	MFGGGJCBWVBPEO-UHFFFAOYSA-N	COc1cc(cc(c1)O)c1ccccc1
NPC167936	QAIKLSOPCIZDKK-UHFFFAOYSA-N	n.a.	n.a.	5317868	194.09	-2.295	1.67	1.672	3.0	2.0	49.69	0.0	2.0	InChI=1S/C11H14O3/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5,9,12-13H,6H2,1-2H3	QAIKLSOPCIZDKK-UHFFFAOYSA-N	CC1(C)CC(c2cc(ccc2O1)O)O
NPC167944	(R)-Verapamil	(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile	CHEMBL197	65808	454.28	-4.024	3.282	3.424	6.0	0.0	63.95	13.0	2.0	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1	SGTNSNPWRIOYBX-HHHXNRCGSA-N	CC(C)[C@@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)OC
NPC167948	VUURQISRHJCAJY-FJDANHDVSA-N	n.a.	n.a.	n.a.	360.16	-3.275	1.112	1.774	6.0	0.0	86.74	3.0	2.0	InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18+/m0/s1	VUURQISRHJCAJY-FJDANHDVSA-N	C/C=C(\C)/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(/C)\[C@@H]([C@H]2[C@@H]1C(=C)C(=O)O2)O)/C
NPC167950	HEBPYQNXDMDRKR-RYZJKLBQSA-N	n.a.	n.a.	n.a.	294.13	-0.39	-1.128	-0.579	8.0	4.0	125.68	7.0	1.0	InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3/t6-,7+,9+,10-,11+,12+/m0/s1	HEBPYQNXDMDRKR-RYZJKLBQSA-N	CCOC(=O)C[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC167953	MPZXOTRFHATPCS-UKRRQHHQSA-N	n.a.	n.a.	n.a.	218.17	-5.279	4.727	5.021	1.0	0.0	13.14	0.0	3.0	InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15-/m1/s1	MPZXOTRFHATPCS-UKRRQHHQSA-N	CC1(C)CCC[C@]2(C)c3cocc3CC[C@H]12
NPC167959	UVFOSIJDDUBTBX-PJIMAJAASA-N	n.a.	n.a.	5317958	426.39	-6.892	5.325	7.064	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20?,22?,23?,24-,25?,27?,28-,29?,30+/m0/s1	UVFOSIJDDUBTBX-PJIMAJAASA-N	CC(C)C1CCC2(C)CCC3(C)C4CC=C5C(CC[C@@H](C5(C)C)O)[C@]4(C)CC[C@]3(C)C12
NPC167960	XUAASKRYNOBPBG-UHFFFAOYSA-N	n.a.	n.a.	495838	238.19	-2.5	2.817	3.115	2.0	2.0	40.46	0.0	3.0	InChI=1S/C15H26O2/c1-13(2)11(17)8-15-6-4-5-14(3,9-15)7-10(16)12(13)15/h10-12,16-17H,4-9H2,1-3H3	XUAASKRYNOBPBG-UHFFFAOYSA-N	CC1(C)C(CC23CCCC(C)(CC(C13)O)C2)O
NPC167962	GOEIYALPGAXEEK-XORKOADCSA-N	n.a.	n.a.	21579204	612.21	-3.372	1.418	1.294	15.0	5.0	201.29	13.0	4.0	InChI=1S/C28H36O15/c1-35-16-7-5-14(9-18(16)37-3)25(33)40-12-28(34)13-41-27(24(28)32)39-11-20-21(29)22(30)23(31)26(43-20)42-15-6-8-17(36-2)19(10-15)38-4/h5-10,20-24,26-27,29-32,34H,11-13H2,1-4H3/t20-,21-,22+,23-,24+,26-,27-,28-/m1/s1	GOEIYALPGAXEEK-XORKOADCSA-N	COc1ccc(cc1OC)C(=O)OC[C@]1(CO[C@H]([C@@H]1O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2ccc(c(c2)OC)OC)O1)O)O)O)O
NPC16797	BAPQSGOZUURXBD-MLXUCUEZSA-N	n.a.	n.a.	101447522	1058.57	-3.555	2.747	2.918	21.0	12.0	333.67	11.0	9.0	InChI=1S/C53H86O21/c1-23-32(56)36(60)40(64)44(69-23)73-42-38(62)35(59)28(22-68-43-39(63)33(57)26(55)21-67-43)71-46(42)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-45-41(65)37(61)34(58)27(20-54)70-45)49(4,5)29(50)11-14-52(30,8)51(24,7)16-18-53/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1	BAPQSGOZUURXBD-MLXUCUEZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O
NPC167976	CWVRJTMFETXNAD-XYXZIBEBSA-N	n.a.	n.a.	1794425	354.1	-0.865	-0.302	0.331	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14-,16+/m1/s1	CWVRJTMFETXNAD-XYXZIBEBSA-N	c1cc(c(cc1/C=C\C(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O)O)O)O
NPC167986	2-Amino-4-Methylselanylbutanoic Acid	2-amino-4-methylselanylbutanoic acid	CHEMBL1474517	15103;15820879	197.0	-1.33	-0.343	-2.119	3.0	3.0	63.32	4.0	0.0	InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	RJFAYQIBOAGBLC-UHFFFAOYSA-N	C[Se]CCC(C(=O)O)N
NPC167987	FWXKCXJPHSAYMK-UHFFFAOYSA-N	n.a.	n.a.	17899	226.27	-7.015	5.017	8.127	0.0	0.0	0.0	12.0	0.0	InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3	FWXKCXJPHSAYMK-UHFFFAOYSA-N	CCCCCCCCCCCCC(C)CC
NPC167990	UFXNUZKIUPEJCX-IAXORORJSA-N	n.a.	n.a.	n.a.	720.27	-2.316	4.28	4.54	8.0	0.0	55.38	6.0	8.0	InChI=1S/C40H46Cl2N2O6/c1-43(23-41)17-15-27-10-14-33(46-4)38-36(27)30(43)19-25-7-11-29(12-8-25)49-34-21-26(9-13-32(34)45-3)20-31-37-28(16-18-44(31,2)24-42)22-35(47-5)39(48-6)40(37)50-38/h7-14,21-22,30-31H,15-20,23-24H2,1-6H3/q+2/t30-,31-,43-,44+/m0/s1	UFXNUZKIUPEJCX-IAXORORJSA-N	C[N@+]1(CCc2ccc(c3c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2c(CC[N@+]1(C)CCl)cc(c(c2O3)OC)OC)OC)CCl
NPC168017	JTWPUVIWKODBID-WHPHWUKISA-N	n.a.	CHEMBL204747	15385684	264.18	-1.005	1.416	0.51	4.0	1.0	43.78	0.0	4.0	InChI=1S/C15H24N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h10-13,15,18H,1-9H2/p+1/t10-,11-,12+,13+,15-/m0/s1	JTWPUVIWKODBID-WHPHWUKISA-N	C1C[C@@H]2[C@H]3C[C@@H](C[NH+]4CCC[C@@H](CN2C(=O)C1)[C@@H]34)O
NPC16802	FTSINDMZMFBWFS-UHFFFAOYSA-N	n.a.	n.a.	595137	204.19	-4.986	4.356	4.817	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,12,14H,3,5-9H2,1-2,4H3	FTSINDMZMFBWFS-UHFFFAOYSA-N	CC(C)C1=C2CC(=C)CCC2C(C)CC1
NPC168030	VDITZMXVLPMLRE-CEXWTWQISA-N	n.a.	n.a.	51354407	410.19	-2.456	0.991	0.777	8.0	4.0	125.68	3.0	4.0	InChI=1S/C20H15ClO8S/c21-17-18(22)16-11(6-3-9-14(16)29-30(24,25)26)20(19(17)23)27-12-7-1-4-10-5-2-8-13(28-20)15(10)12/h1-9,17-19,22-23H,(H,24,25,26)/t17-,18+,19-/m1/s1	VDITZMXVLPMLRE-CEXWTWQISA-N	c1cc2cccc3c2c(c1)OC1(c2cccc(c2[C@@H]([C@H]([C@H]1O)Cl)O)OS(=O)(=O)O)O3
NPC168033	HFTWTHSIMCSLFQ-CMLLUXCUSA-N	n.a.	n.a.	46173993	486.33	-4.736	3.712	4.556	5.0	3.0	94.83	1.0	5.0	InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m0/s1	HFTWTHSIMCSLFQ-CMLLUXCUSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)([C@@H](C[C@]5(C)CC[C@@]34C)O)C(=O)O)[C@@]2(C)CC[C@@H]1O
NPC16805	Dicentrine	n.a.	CHEMBL464748	101300	339.15	-3.663	2.923	3.101	5.0	0.0	40.16	2.0	5.0	InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1	YJWBWQWUHVXPNC-AWEZNQCLSA-N	COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2cc3CCN1C
NPC168050	Emorydone	6-chromen-2-ylidene-2,2,4,4-tetramethylcyclohexane-1,3,5-trione	CHEMBL445520	10063979	310.12	-4.296	2.989	3.016	4.0	0.0	60.44	0.0	3.0	InChI=1S/C19H18O4/c1-18(2)15(20)14(16(21)19(3,4)17(18)22)13-10-9-11-7-5-6-8-12(11)23-13/h5-10H,1-4H3	KJTSEOZFKJNYBZ-UHFFFAOYSA-N	CC1(C)C(=O)C(=C2C=Cc3ccccc3O2)C(=O)C(C)(C)C1=O
NPC168052	3-Hydroxybutanoate	3-hydroxybutanoic acid	CHEMBL1162496	441	104.05	0.701	-1.282	-0.728	3.0	2.0	57.53	2.0	0.0	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)	WHBMMWSBFZVSSR-UHFFFAOYSA-N	CC(CC(=O)O)O
NPC168055	NFYZOOYSCQVNBR-KJAWFAQXSA-N	n.a.	n.a.	12116759	307.18	-3.444	2.325	2.228	5.0	0.0	55.84	1.0	4.0	InChI=1S/C17H25NO4/c1-3-11-15-12-6-7-14(19)18(12)8-4-5-13(15)21-17(11)9-10(2)16(20)22-17/h10-13,15H,3-9H2,1-2H3/t10-,11-,12-,13+,15+,17-/m0/s1	NFYZOOYSCQVNBR-KJAWFAQXSA-N	CC[C@H]1[C@@H]2[C@@H]3CCC(=O)N3CCC[C@H]2O[C@@]21C[C@H](C)C(=O)O2
NPC168057	RGPSUPJUYNOIJU-GSDJMLPOSA-N	n.a.	n.a.	n.a.	426.39	-6.974	5.302	7.174	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-25(2)17-18-27(5)14-11-20-21(30(27,8)19-25)9-10-23-28(20,6)15-12-22-26(3,4)24(31)13-16-29(22,23)7/h11,21-24,31H,9-10,12-19H2,1-8H3/t21-,22+,23+,24+,27+,28+,29+,30+/m1/s1	RGPSUPJUYNOIJU-GSDJMLPOSA-N	CC1(C)CC[C@]2(C)CC=C3[C@@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](CC[C@]43C)O)[C@]2(C)C1
NPC168058	GYJHTGZQPKPEOT-UHFFFAOYSA-N	n.a.	n.a.	69016	154.14	-2.018	2.406	2.7	1.0	1.0	20.23	5.0	0.0	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,11H,1-2,6-8H2,3-4H3	GYJHTGZQPKPEOT-UHFFFAOYSA-N	C=CC(C)(CCCC(=C)C)O
NPC168059	3-(4-Hydroxy-2,3-Dimethoxyphenyl)-2H-Chromen-7-Ol	3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-chromen-7-ol	CHEMBL1989020	338286	300.1	-3.087	3.117	3.158	5.0	2.0	68.15	3.0	3.0	InChI=1S/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3	JGINXZCTOGQYKS-UHFFFAOYSA-N	COc1c(ccc(c1OC)O)C1=Cc2ccc(cc2OC1)O
NPC168062	BCRCLRXVJYXWBA-FRRDWIJNSA-N	n.a.	n.a.	n.a.	236.18	-3.298	3.146	2.986	2.0	1.0	37.3	1.0	2.0	InChI=1S/C15H24O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12+,13-/m1/s1	BCRCLRXVJYXWBA-FRRDWIJNSA-N	C=C1CCC[C@H](CO)C(=O)C[C@@H]2[C@H]1CC2(C)C
NPC168064	BQLPUYQXXWSPDJ-JVEHXABUSA-N	n.a.	n.a.	n.a.	764.47	-3.83	4.091	4.635	12.0	7.0	195.6	6.0	7.0	InChI=1S/C42H68O12/c1-21-28(44)31(47)33(54-34-32(48)30(46)29(45)24(20-43)52-34)35(51-21)53-27-12-13-39(6)25(38(27,4)5)11-14-41(8)26(39)10-9-22-23-19-37(2,3)15-17-42(23,36(49)50)18-16-40(22,41)7/h9,21,23-35,43-48H,10-20H2,1-8H3,(H,49,50)/t21-,23+,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,39+,40-,41-,42+/m1/s1	BQLPUYQXXWSPDJ-JVEHXABUSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)C1(C)C)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC168070	NEMKMHUCTPZMSO-UHFFFAOYSA-N	n.a.	n.a.	5317555	149.08	0.235	0.895	0.884	2.0	1.0	33.12	3.0	1.0	InChI=1S/C9H11NO/c1-2-8-7-10-5-3-9(8)4-6-11/h2-3,5,7,11H,1,4,6H2	NEMKMHUCTPZMSO-UHFFFAOYSA-N	C=Cc1cnccc1CCO
NPC168081	ZAYJDMWJYCTABM-CRCLSJGQSA-N	n.a.	n.a.	6994742	147.09	-0.376	-1.871	-1.214	4.0	4.0	83.55	3.0	0.0	InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m0/s1	ZAYJDMWJYCTABM-CRCLSJGQSA-N	CC(C)[C@H]([C@@H](C(=O)O)N)O
NPC168085	Licoagroisoflavone	(2R)-4-hydroxy-6-(4-hydroxyphenyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one	CHEMBL1689288	636883	336.1	-3.685	2.93	4.179	5.0	2.0	79.9	2.0	4.0	InChI=1S/C20H16O5/c1-10(2)15-7-13-16(25-15)8-17-18(19(13)22)20(23)14(9-24-17)11-3-5-12(21)6-4-11/h3-6,8-9,15,21-22H,1,7H2,2H3/t15-/m1/s1	CQXOSSCKEFRIBR-OAHLLOKOSA-N	C=C(C)[C@H]1Cc2c(cc3c(c2O)c(=O)c(co3)c2ccc(cc2)O)O1
NPC168093	CJSBAQYZHSTGQK-PHSRULNJSA-N	n.a.	n.a.	11767218	606.17	-4.786	2.627	3.108	12.0	4.0	174.35	10.0	5.0	InChI=1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-31(26)30(23)40-2)18-10-6-7-11-21(18)42-32-28(38)27(37)29(24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-29,32-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27-,28-,29-,32-/m1/s1	CJSBAQYZHSTGQK-PHSRULNJSA-N	COc1cc(c2c(=O)cc(c3ccccc3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)OC(=O)/C=C/c3ccccc3)O)O)oc2c1OC)O
NPC168101	MDCUMTGKKLOMCW-MQDUZHDNSA-N	n.a.	n.a.	51346147	1030.53	-3.401	2.088	2.016	21.0	12.0	325.83	14.0	9.0	InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25?,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1	MDCUMTGKKLOMCW-MQDUZHDNSA-N	C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5CC(CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC168103	UXWOXTQWVMFRSE-PUXWVVMRSA-N	n.a.	n.a.	10254449	477.16	-2.536	0.893	0.555	10.0	4.0	150.99	0.0	3.0	InChI=1S/C22H27N3O7S/c1-13-6-7-18-21(29)23-8-4-2-3-5-14(26)9-15(27)10-19-24-16(11-31-19)20(28)25-17(12-33-18)22(30)32-13/h2-5,7,11,13-15,17,26-27H,6,8-10,12H2,1H3,(H,23,29)(H,25,28)/b4-2+,5-3+,18-7-/t13-,14-,15+,17-/m1/s1	UXWOXTQWVMFRSE-PUXWVVMRSA-N	C[C@@H]1C/C=C\2/C(=NC/C=C/C=C/[C@H](C[C@@H](Cc3nc(co3)C(=N[C@H](CS2)C(=O)O1)O)O)O)O
NPC168105	(E)-1-[2-Hydroxy-4-Methoxy-3-(3-Methylbut-2-Enyl)Phenyl]-3-(4-Hydroxyphenyl)Prop-2-En-1-One	(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	CHEMBL458094	6438503	338.15	-4.34	3.65	5.038	4.0	2.0	66.76	6.0	2.0	InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+	XDKYBPGIBVMHHB-KPKJPENVSA-N	CC(=CCc1c(ccc(C(=O)/C=C/c2ccc(cc2)O)c1O)OC)C
NPC168111	KWVIBDAKHDJCNY-PTRUQLRHSA-N	n.a.	n.a.	6426913	244.11	-4.863	3.532	3.79	3.0	1.0	46.51	0.0	3.0	InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19-,20-,21-,22-/m0/s1	KWVIBDAKHDJCNY-PTRUQLRHSA-N	C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@]4([C@@H]3C2)[C@H]2N(CCO2)C5)[C@@H]1O
NPC168128	CRVXJVHSLVEDRI-ZNSHCXBVSA-N	n.a.	n.a.	10261788	183.16	-1.052	2.16	1.52	2.0	1.0	23.47	1.0	2.0	InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/t8-,9-,10+,11+/m1/s1	CRVXJVHSLVEDRI-ZNSHCXBVSA-N	C[C@@H]1CC[C@H]2[C@H](CN(C)C[C@@H]12)CO
NPC168129	R-5-Vinyl-2-Thiooxazolidone	(5R)-5-ethenyl-1,3-oxazolidine-2-thione	CHEMBL442589	3032313	129.02	-0.966	1.086	1.269	2.0	1.0	21.26	1.0	1.0	InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1	UZQVYLOFLQICCT-SCSAIBSYSA-N	SC1=NC[C@H](O1)C=C
NPC168131	Dendocarbin F	(5aR,6R,9aS,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione	CHEMBL470895	11129173	264.14	-2.741	2.465	2.538	4.0	3.0	73.83	1.0	3.0	InChI=1S/C15H20O4/c1-14(8-16)6-3-7-15(2)10(14)5-4-9-11(15)13(18)19-12(9)17/h4,10-11,16H,3,5-8H2,1-2H3/t10-,11+,14-,15-/m0/s1	NBIGOHIZOSNUHI-JLUCKKNBSA-N	OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2C(=O)OC1=O)C
NPC168141	DPQYOKVMVCQHMY-YFXXHVASSA-N	n.a.	n.a.	6428380	578.4	-7.811	5.331	12.493	5.0	2.0	83.83	22.0	3.0	InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12?,13?,14-,15?/m0/s1	DPQYOKVMVCQHMY-YFXXHVASSA-N	C=C(C)C1CC[C@]2(C)CCCC(C)(C2C1)O
NPC168147	WOEPKUXUMMUZSI-GNCIQDMESA-M	n.a.	n.a.	n.a.	804.4	-1.812	2.826	2.303	15.0	8.0	242.13	12.0	6.0	InChI=1S/C39H64O15S/c1-19(2)7-6-8-20(3)23-9-10-24-22-16-27(54-55(47,48)49)26-15-21(11-13-39(26,5)25(22)12-14-38(23,24)4)50-37-35(33(45)31(43)29(18-41)52-37)53-36-34(46)32(44)30(42)28(17-40)51-36/h7,20-21,23-24,26-37,40-46H,6,8-18H2,1-5H3,(H,47,48,49)/p-1/t20-,21+,23-,24+,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+,37-,38-,39-/m1/s1	WOEPKUXUMMUZSI-GNCIQDMESA-M	CC(=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1[C@H](C3)OS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)C
NPC168150	OTCSBULKTTUVHL-XXSKBKDCSA-N	n.a.	n.a.	10837674	460.28	-4.547	4.03	4.585	6.0	1.0	82.06	2.0	6.0	InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17+,18+,19-,20-,21+,24+,25+,26-,27-/m1/s1	OTCSBULKTTUVHL-XXSKBKDCSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5C[C@@H]6[C@@H](CC(=O)O6)[C@](C)(CC(=O)O)[C@H]5CC[C@]34C)O2)OC1
NPC168165	ZAQAXRPCNVAIRN-WHCSDBDNSA-N	n.a.	n.a.	11142143	330.04	-4.795	4.132	4.849	1.0	0.0	9.23	5.0	1.0	InChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-11-8-7-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+/t12-,13+,14-,15+/m0/s1	ZAQAXRPCNVAIRN-WHCSDBDNSA-N	C#C/C=C/C[C@H]([C@H]1CC=CC[C@@H]([C@H](CC)Br)O1)Cl
NPC168188	Anticin A	(2S,6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid	CHEMBL388526	44424392	454.31	-4.62	3.651	4.85	4.0	1.0	71.44	5.0	4.0	InChI=1S/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18+,19+,21-,22+,23+,28+,29-/m1/s1	WTSUWKBKPMVEBO-QNMMDLTMSA-N	C[C@@H](C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)C)C(=O)O
NPC1682	2-Methyl-3-[(E)-3,7,11,15-Tetramethylhexadec-2-Enyl]Naphthalene-1,4-Dione	2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione	CHEMBL520156	5280483	450.35	-5.314	6.109	9.42	2.0	2.0	40.46	13.0	2.0	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+	MBWXNTAXLNYFJB-LKUDQCMESA-N	CC(CCCC(CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
NPC168205	XUYAKPXYKQEFPD-UHFFFAOYSA-N	n.a.	n.a.	325063	232.15	-3.821	3.075	3.114	2.0	0.0	26.3	0.0	3.0	InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3	XUYAKPXYKQEFPD-UHFFFAOYSA-N	C=C1CCCC2(C)CCC3C(=C)C(=O)OC3C12
NPC168206	GFGOAZVLUCHIET-MZMYXTIHSA-N	n.a.	n.a.	n.a.	822.4	-5.131	2.592	3.394	16.0	2.0	185.36	9.0	8.0	InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1-8H3/b25-11+/t19-,20+,21-,23+,24-,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36-,37-,40+,41+,42-/m1/s1	GFGOAZVLUCHIET-MZMYXTIHSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1OC)O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C/C=C/2\[C@@H]4[C@H](CO[C@]4(C)OC2=O)OC3=O)C1)OC)O
NPC168211	XMVQWNRDPAAMJB-KRWDZBQOSA-N	n.a.	n.a.	12302887	280.24	-5.298	3.499	6.945	2.0	1.0	37.3	13.0	1.0	InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/p-1/t17-/m0/s1	XMVQWNRDPAAMJB-KRWDZBQOSA-N	C(CCCCCCC(=O)[O-])CCCCC[C@H]1C=CCC1
NPC168220	SQDYRCMAEQXKCQ-JCWCJVFTSA-N	n.a.	n.a.	10485542	812.65	-6.406	6.965	11.42	7.0	3.0	105.45	24.0	5.0	InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-23+/t36?,37-,39?,40-,41+,42-,43-,44+,46+,47-,48+,49+,50-,51+/m0/s1	SQDYRCMAEQXKCQ-JCWCJVFTSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)/C=C/[C@H](CC)C(C)C)[C@@]5(C)CC[C@H]34)C2)O1)O)O)O
NPC168229	CWDKQZNZOJUUBP-FARORPIESA-N	n.a.	n.a.	n.a.	859.71	-2.563	5.395	10.712	11.0	8.0	189.17	43.0	1.0	InChI=1S/C49H97NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-21-22-25-28-31-34-39(3)5-2/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t39-,40+,41-,42-,43-,44+,45+,46+,47+,49-/m1/s1	CWDKQZNZOJUUBP-FARORPIESA-N	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC[C@H](C)CC)O)O)O)O
NPC16823	HOGWBMWOBRRKCD-YPKPFQOOSA-N	n.a.	n.a.	11241932	240.21	-4.35	3.131	6.031	2.0	1.0	37.3	12.0	0.0	InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/b14-13-	HOGWBMWOBRRKCD-YPKPFQOOSA-N	CCCCCCCCCCCC/C=C\C(=O)O
NPC168231	3Alpha-Acetoxy-28,30-Dihydroxylup-20(29)-Ene	[(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate	CHEMBL3109393	76310267	500.39	-5.008	4.911	5.276	4.0	2.0	66.76	5.0	5.0	InChI=1S/C32H52O4/c1-20(18-33)22-10-15-32(19-34)17-16-30(6)23(27(22)32)8-9-25-29(5)13-12-26(36-21(2)35)28(3,4)24(29)11-14-31(25,30)7/h22-27,33-34H,1,8-19H2,2-7H3/t22-,23+,24-,25+,26+,27+,29-,30+,31+,32+/m0/s1	BTAALXMBRLUESG-QATLPOCJSA-N	OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)OC(=O)C)CO
NPC168241	DCKVNWZUADLDEH-UHFFFAOYSA-N	n.a.	n.a.	7758	118.03	-0.332	0.786	-0.439	4.0	2.0	74.6	3.0	0.0	InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3	DCKVNWZUADLDEH-UHFFFAOYSA-N	CCC(C)OC(=O)C
NPC168247	Cudraxanthone G	1,5-dihydroxy-3-methoxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one	CHEMBL494664	42645953	394.18	-2.909	3.642	6.502	5.0	2.0	79.9	5.0	3.0	InChI=1S/C24H26O5/c1-13(2)9-11-16-21(27)19-20(26)15-7-6-8-18(25)23(15)29-24(19)17(22(16)28-5)12-10-14(3)4/h6-10,25,27H,11-12H2,1-5H3	IOCHCPAWAFKZJS-UHFFFAOYSA-N	CC(=CCc1c(c2c(=O)c3cccc(c3oc2c(CC=C(C)C)c1OC)O)O)C
NPC168248	(1R,4As,8Ar)-5,5,8A-Trimethyl-4-Oxo-1-[(E)-2-(5-Oxo-2H-Furan-4-Yl)Ethenyl]-4A,6,7,8-Tetrahydro-1H-Naphthalene-2-Carbaldehyde	(1R,4aS,8aR)-5,5,8a-trimethyl-4-oxo-1-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4a,6,7,8-tetrahydro-1H-naphthalene-2-carbaldehyde	CHEMBL1288123	52949806	328.17	-4.308	3.505	4.082	4.0	1.0	67.51	3.0	3.0	InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-18(13)23)14(12-21)11-16(22)17(19)20/h5-7,11-12,15,17H,4,8-10H2,1-3H3/b6-5+/t15-,17-,20+/m0/s1	RFLFJWXIHDVQJA-AJCWELBYSA-N	CC1(C)CCC[C@]2(C)[C@@H](/C=C/C3=CCOC3=O)C(=CC(=O)[C@@H]12)C=O
NPC168255	FGGMUXRNBCXUPD-SNAWJCMRSA-N	n.a.	n.a.	n.a.	510.32	-3.095	0.148	1.2	8.0	7.0	158.68	5.0	4.0	InChI=1S/C20H20O3/c1-3-6-15-8-10-19(22)18(13-15)16-9-11-20(23-2)17(14-16)7-4-5-12-21/h3-5,8-14,22H,1,6-7H2,2H3/b5-4+	FGGMUXRNBCXUPD-SNAWJCMRSA-N	C=CCc1ccc(c(c1)c1ccc(c(C/C=C/C=O)c1)OC)O
NPC168271	BUNSCADIFDQJRY-AOTLEMNDSA-N	n.a.	n.a.	10724799	1044.35	-3.957	0.454	0.565	24.0	10.0	353.8	18.0	11.0	InChI=1S/C50H60O24/c1-63-21-7-3-19(4-8-21)27-28(20-5-9-22(64-2)10-6-20)30(44(62)68-18-50-32-24(34(54)42(50)74-50)12-14-66-46(32)72-48-40(60)38(58)36(56)26(16-52)70-48)29(27)43(61)67-17-49-31-23(33(53)41(49)73-49)11-13-65-45(31)71-47-39(59)37(57)35(55)25(15-51)69-47/h3-14,23-42,45-48,51-60H,15-18H2,1-2H3/t23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45+,46+,47+,48+,49-,50-/m1/s1	BUNSCADIFDQJRY-AOTLEMNDSA-N	COc1ccc(cc1)[C@@H]1[C@H](c2ccc(cc2)OC)[C@H]([C@H]1C(=O)OC[C@@]12[C@@H]3[C@@H](C=CO[C@H]3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]([C@@H]1O2)O)C(=O)OC[C@@]12[C@@H]3[C@@H](C=CO[C@H]3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]([C@@H]1O2)O
NPC168272	CKUVNOCSBYYHIS-UHFFFAOYSA-N	n.a.	n.a.	14081290	622.44	-3.563	4.173	4.396	8.0	6.0	139.84	7.0	5.0	InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3	CKUVNOCSBYYHIS-UHFFFAOYSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3CCC21C)OC1C(C(C(C(CO)O1)O)O)O)O)O)C
NPC16828	DGZPYTSARMEKSO-QRTUWBSPSA-N	n.a.	n.a.	n.a.	238.19	-2.263	3.278	3.446	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14-,15-/m0/s1	DGZPYTSARMEKSO-QRTUWBSPSA-N	CC(C)[C@@H]1CC[C@@](C)([C@@H]2C[C@@H](C(=C[C@H]12)C)O)O
NPC168290	SKCKOFZKJLZSFA-SLPGGIOYSA-N	n.a.	n.a.	10678630	166.08	-0.056	-2.135	-1.736	5.0	5.0	101.15	4.0	0.0	InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6+/m0/s1	SKCKOFZKJLZSFA-SLPGGIOYSA-N	C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
NPC168293	DVWGIWHUFAGTJO-IWAWTMINSA-N	n.a.	n.a.	14527095	443.14	-1.157	-0.35	-0.657	12.0	5.0	175.45	5.0	4.0	InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8-/t21-,23+,24-,25-,26-,28+,30-,32+/m1/s1	DVWGIWHUFAGTJO-IWAWTMINSA-N	CC1=C[C@@]2(CC(C)(C)C(=O)[C@@H]2[C@](C)(C21CC2)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C=C\c1ccc(cc1)O)O)OC(=O)C
NPC168295	ANKFPIBCTISOBX-IDTSFGKNSA-N	n.a.	n.a.	n.a.	234.16	-3.662	4.043	3.543	2.0	1.0	33.37	0.0	3.0	InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3/t10-,11+,14-,15+/m0/s1	ANKFPIBCTISOBX-IDTSFGKNSA-N	Cc1coc2C[C@H]3CCC[C@H](C)[C@@]3(C)[C@H](c12)O
NPC16830	5-[(3S,6S)-3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-1,3-Benzodioxole	5-[(3S,6S)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole	CHEMBL1708854	25245913	354.11	-5.711	3.008	3.326	6.0	0.0	55.38	2.0	6.0	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13?,14?,19-,20-/m1/s1	PEYUIKBAABKQKQ-XGMIPLPHSA-N	c1cc2c(cc1[C@@H]1C3CO[C@H](c4ccc5c(c4)OCO5)C3CO1)OCO2
NPC168303	Cis-5-N-Pentadec-8'-Enylresorcinol	5-[(E)-pentadec-8-enyl]benzene-1,3-diol	CHEMBL221899	6916254	318.26	-3.263	4.885	7.244	2.0	2.0	40.46	13.0	1.0	InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7+	TUGAUFMQYWZJAB-BQYQJAHWSA-N	CCCCCC/C=C/CCCCCCCc1cc(O)cc(c1)O
NPC168316	QFBTXJKZWZKREH-JCTBOCJISA-N	n.a.	n.a.	n.a.	683.27	-3.89	3.426	4.965	11.0	1.0	147.55	12.0	6.0	InChI=1S/C39H41NO10/c1-24(41)46-31-32(48-30(42)19-18-25-13-8-6-9-14-25)37(4)29(47-34(43)26-15-10-7-11-16-26)21-28-22-39(37,50-36(28,2)3)38(5,45)33(31)49-35(44)27-17-12-20-40-23-27/h6-20,23,28-29,31-33,45H,21-22H2,1-5H3/t28-,29+,31+,32+,33+,37-,38+,39-/m1/s1	QFBTXJKZWZKREH-JCTBOCJISA-N	CC(=O)O[C@H]1[C@@H]([C@@]2(C)[C@H](C[C@@H]3C[C@@]2([C@](C)([C@H]1OC(=O)c1cccnc1)O)OC3(C)C)OC(=O)c1ccccc1)OC(=O)C=Cc1ccccc1
NPC168323	GFJIQNADMLPFOW-UHFFFAOYSA-N	n.a.	n.a.	547972	222.2	-3.015	3.7	3.807	1.0	1.0	20.23	3.0	1.0	InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3	GFJIQNADMLPFOW-UHFFFAOYSA-N	C=CC1(C)CCC(CC1C(=C)C)C(C)(C)O
NPC168326	ILRCGYURZSFMEG-RQICVUQASA-N	n.a.	n.a.	21123711	300.12	-0.502	-0.901	-0.729	7.0	5.0	119.61	5.0	2.0	InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14?/m1/s1	ILRCGYURZSFMEG-RQICVUQASA-N	c1cc(ccc1CCOC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC168328	PVXXMVFQPHEMMT-NSIKDUERSA-N	n.a.	n.a.	n.a.	356.05	-4.016	0.796	1.617	8.0	4.0	141.36	2.0	3.0	InChI=1S/C18H12O8/c19-9-2-4-11(20)10(7-9)15-16(23)14(26-18(25)17(15)24)6-8-1-3-12(21)13(22)5-8/h1-7,19-22,24H/b14-6-	PVXXMVFQPHEMMT-NSIKDUERSA-N	c1cc(c(cc1/C=C\1/C(=O)C(=C(C(=O)O1)O)c1cc(ccc1O)O)O)O
NPC168336	RSUJKKQKHUMRGZ-OPGDDASESA-N	n.a.	n.a.	11968545	1094.59	-3.042	1.089	0.499	23.0	15.0	377.29	16.0	8.0	InChI=1S/C53H90O23/c1-23(2)9-8-14-52(7,76-47-42(68)38(64)36(62)30(73-47)21-70-45-40(66)33(59)27(58)20-69-45)25-12-15-50(5)24(25)10-11-32-51(50,6)16-13-31-49(3,4)44(26(57)17-53(31,32)22-56)75-48-43(39(65)35(61)29(19-55)72-48)74-46-41(67)37(63)34(60)28(18-54)71-46/h9,24-48,54-68H,8,10-22H2,1-7H3/t24?,25?,26?,27-,28-,29-,30-,31?,32?,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44?,45-,46+,47+,48+,50?,51?,52?,53?/m1/s1	RSUJKKQKHUMRGZ-OPGDDASESA-N	CC(=CCCC(C)(C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C(C(CC12CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC168338	YOCULAYFPPWLRI-DDCUMARESA-N	n.a.	n.a.	n.a.	530.25	-4.12	3.162	3.444	9.0	3.0	135.66	2.0	7.0	InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1	YOCULAYFPPWLRI-DDCUMARESA-N	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@@H](CC[C@]5(C)[C@H](CC[C@]45O)C4=CC(=O)OC4)[C@]3(C[C@H]1O2)C=O)O
NPC168351	CCEFMUBVSUDRLG-IDKOKCKLSA-N	n.a.	n.a.	10953718	152.12	-2.721	2.368	2.939	1.0	0.0	12.53	1.0	2.0	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1	CCEFMUBVSUDRLG-IDKOKCKLSA-N	C=C(C)[C@H]1CCC2(C)C(C1)O2
NPC168358	HEZGCCGUQRUGNI-NOAXIPAFSA-N	n.a.	n.a.	5321882	568.18	-1.694	-0.252	-0.333	14.0	10.0	239.22	8.0	4.0	InChI=1S/C26H32O14/c27-9-16-18(31)20(33)22(35)25(38-16)37-10-17-19(32)21(34)23(36)26(39-17)40-24-12(7-14(29)8-15(24)30)4-1-11-2-5-13(28)6-3-11/h1-8,16-23,25-36H,9-10H2/b4-1+/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26+/m1/s1	HEZGCCGUQRUGNI-NOAXIPAFSA-N	C(=C\c1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O)O)/c1ccc(cc1)O
NPC168369	OQLAYVOSMBSWSF-QWRFVLAXSA-N	n.a.	n.a.	15628002	410.21	-4.716	2.309	2.611	5.0	1.0	80.67	0.0	6.0	InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24+,25-,27+,28-,31-/m1/s1	OQLAYVOSMBSWSF-QWRFVLAXSA-N	C[C@@H]1/C=C/C(C)(C)C(=O)C[C@H](/C(=C/[C@H]2[C@H]([C@H](C)C[C@@]2([C@@H]1OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)/C)O
NPC168374	IKOBLAPERMAFGU-JZYMYGMISA-N	n.a.	n.a.	21636454	442.38	-5.636	4.862	5.839	2.0	1.0	37.3	1.0	5.0	InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,5)11-10-23-28(22,6)15-17-30(19-31)24-18-25(2,3)12-13-26(24,4)14-16-29(23,30)7/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1	IKOBLAPERMAFGU-JZYMYGMISA-N	C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(CO)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
NPC168377	HRCCENSJCLPPIM-VBLNFAOOSA-N	n.a.	n.a.	5316767	450.12	-4.014	0.582	0.562	11.0	5.0	168.28	5.0	4.0	InChI=1S/C21H22O11/c1-28-10-5-3-4-8-14(24)13-11(6-9(23)19(29-2)20(13)32-18(8)10)30-21-17(27)16(26)15(25)12(7-22)31-21/h3-6,12,15-17,21-23,25-27H,7H2,1-2H3/t12-,15-,16+,17-,21-/m1/s1	HRCCENSJCLPPIM-VBLNFAOOSA-N	COc1cccc2c(=O)c3c(cc(c(c3oc12)OC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC168383	CKNHWDCFHMOKLL-UHFFFAOYSA-N	n.a.	n.a.	14243801	137.96	-2.495	2.577	1.62	0.0	0.0	0.0	0.0	1.0	InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2	CKNHWDCFHMOKLL-UHFFFAOYSA-N	C1CSSCS1
NPC168384	AKMIHNAUTMLDGR-XHNVJUCFSA-N	n.a.	n.a.	5320720	359.17	-4.0	2.697	2.088	6.0	1.0	60.39	3.0	5.0	InChI=1S/C20H25NO5/c1-21-10-9-18-8-7-15(24-3)20(22)19(18,21)11-14(26-20)12-5-6-13(23-2)17(25-4)16(12)18/h5-7,14,22H,8-11H2,1-4H3/t14-,18?,19?,20-/m0/s1	AKMIHNAUTMLDGR-XHNVJUCFSA-N	CN1CCC23CC=C([C@]4(C13C[C@@H](c1ccc(c(c21)OC)OC)O4)O)OC
NPC168390	VUDKIFFLIMSULN-AKMBVNFTSA-N	n.a.	n.a.	70698079	620.17	-3.562	0.43	1.631	15.0	7.0	238.97	7.0	5.0	InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)33)22(36)13-5-4-12(32)6-14(13)21(15)35)42-29-27(26(41-11(3)31)23(37)17(8-30)43-29)44-28-25(39)24(38)20(34)10(2)40-28/h4-7,10,17,20,23-30,32-34,37-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25+,26-,27+,28-,29+/m0/s1	VUDKIFFLIMSULN-AKMBVNFTSA-N	Cc1c(cc2c(c1O)C(=O)c1ccc(cc1C2=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
NPC168393	Naphthalene-1,8-Diol	naphthalene-1,8-diol	CHEMBL203537	68438	160.05	-2.6	2.696	2.727	2.0	2.0	40.46	0.0	2.0	InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H	OENHRRVNRZBNNS-UHFFFAOYSA-N	Oc1cccc2c1c(O)ccc2
NPC168394	QJPCKAJTLHDNCS-UHFFFAOYSA-N	n.a.	n.a.	608378	390.24	-3.782	2.47	2.496	5.0	4.0	94.06	1.0	5.0	InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3	QJPCKAJTLHDNCS-UHFFFAOYSA-N	CC12CCC(CC2(CCC2C1CCC1(C)C(CCC21O)C1=CC(=O)OC1)O)O
NPC168397	FHOBLEQDEGWHJE-YBCDGFQHSA-N	n.a.	n.a.	n.a.	658.32	-4.61	4.067	5.02	9.0	0.0	114.43	9.0	6.0	InChI=1S/C36H50O9S/c1-19(28-18-35(8)32(4,5)44-36(43-28,45-35)30(31(40)46-9)42-21(3)38)24-10-11-25-29-26(13-15-34(24,25)7)33(6)14-12-23(39)16-22(33)17-27(29)41-20(2)37/h12,14,16,19,24-30H,10-11,13,15,17-18H2,1-9H3/t19-,24-,25+,26-,27+,28+,29+,30-,33+,34-,35+,36-/m0/s1	FHOBLEQDEGWHJE-YBCDGFQHSA-N	C[C@@H]([C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@]1(C)C=CC(=O)C=C1C[C@H]3OC(=O)C)[C@H]1C[C@]2(C)C(C)(C)O[C@]([C@H](C(=O)SC)OC(=O)C)(O1)O2
NPC168400	OOFQAUVGYPFQPZ-JQPXUNLUSA-N	n.a.	n.a.	n.a.	262.12	-3.256	1.193	1.167	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(16)19-11(10)12-14(3,17)6-7-15(8,12)18/h6-7,10-12,17-18H,1-2,4-5H2,3H3/t10-,11-,12-,14+,15+/m0/s1	OOFQAUVGYPFQPZ-JQPXUNLUSA-N	C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@](C)(C=C[C@@]12O)O
NPC168405	JAMBSETYMWNZBT-MQNTZWLQSA-N	n.a.	n.a.	n.a.	244.18	-3.922	4.061	4.531	1.0	1.0	20.23	8.0	0.0	InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3,10-11,17-18H,1,4-9,12H2,2H3/b11-10-/t17-/m0/s1	JAMBSETYMWNZBT-MQNTZWLQSA-N	C=CCCCCC/C=C\CC#CC#C[C@H](CC)O
NPC168409	UNKDZOMBELOPQZ-CQSZACIVSA-N	n.a.	CHEMBL1170090	158516	293.11	-4.467	2.79	3.353	4.0	0.0	38.77	1.0	5.0	InChI=1S/C18H15NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,8-9,14H,5-7,10H2/t14-/m1/s1	UNKDZOMBELOPQZ-CQSZACIVSA-N	c1ccc2-c3c4c(CCN(C=O)[C@@H]4Cc2c1)cc1c3OCO1
NPC16841	ZKMBADUFQINEPA-VUFRXCLUSA-N	n.a.	n.a.	11735009	664.2	-2.709	0.501	1.269	16.0	8.0	251.36	14.0	4.0	InChI=1S/C31H36O16/c1-42-20-12-17(4-9-19(20)34)6-11-23(35)43-14-22-26(38)29(41)31(46-22,47-30-28(40)27(39)25(37)21(13-32)45-30)15-44-24(36)10-5-16-2-7-18(33)8-3-16/h2-12,21-22,25-30,32-34,37-41H,13-15H2,1H3/b10-5+,11-6+/t21-,22-,25-,26-,27+,28-,29+,30-,31+/m1/s1	ZKMBADUFQINEPA-VUFRXCLUSA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@@](COC(=O)/C=C/c2ccc(cc2)O)(O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC168422	INCCMBMMWVKEGJ-UHFFFAOYSA-N	n.a.	n.a.	14269	102.07	0.483	0.609	0.381	2.0	0.0	18.46	0.0	1.0	InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3	INCCMBMMWVKEGJ-UHFFFAOYSA-N	CC1CCOCO1
NPC168426	JWKHZEAVVLNPDQ-VAMLIGRCSA-N	n.a.	n.a.	53355583	418.24	-4.343	3.419	3.753	6.0	0.0	82.2	4.0	4.0	InChI=1S/C24H34O6/c1-12-10-17-16(22(17,5)6)8-9-23(7)21(30-23)18-19(28-14(3)25)13(2)11-24(18,20(12)27)29-15(4)26/h10,13,16-19,21H,8-9,11H2,1-7H3/b12-10+/t13-,16-,17+,18+,19-,21+,23+,24+/m0/s1	JWKHZEAVVLNPDQ-VAMLIGRCSA-N	C/C/1=C\[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H]4[C@H]([C@@H](C)C[C@@]4(C1=O)OC(=O)C)OC(=O)C)O3)C2(C)C
NPC168431	DKEANOQWICTXTP-KBPBESRZSA-N	n.a.	n.a.	6426907	276.1	-2.695	1.464	1.473	5.0	2.0	79.9	4.0	2.0	InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14-/m0/s1	DKEANOQWICTXTP-KBPBESRZSA-N	C=C(C)[C@@H]([C@H](c1c(ccc2ccc(=O)oc12)OC)O)O
NPC168444	WFQKUYOFSQOXMH-UHFFFAOYSA-N	n.a.	n.a.	n.a.	220.04	-2.94	0.87	1.318	5.0	2.0	91.67	0.0	2.0	InChI=1S/C11H8O5/c1-4-8(13)5-2-3-6(12)10(15)7(5)11(16)9(4)14/h2-3,12,14-15H,1H3	WFQKUYOFSQOXMH-UHFFFAOYSA-N	CC1=C(C(=O)c2c(ccc(c2O)O)C1=O)O
NPC168454	PXBFKEHWQRAQQD-RBUKOAKNSA-N	n.a.	n.a.	57341725	380.22	-4.06	3.541	4.101	6.0	1.0	82.06	14.0	1.0	InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3/t18-,19+/m0/s1	PXBFKEHWQRAQQD-RBUKOAKNSA-N	CCCCC[C@@H](C[C@@H](CCc1ccc(c(c1)OC)O)OC(=O)C)OC(=O)C
NPC168465	BCJMNZRQJAVDLD-BASWHVEKSA-N	n.a.	n.a.	5352411	298.08	-3.858	2.658	3.955	5.0	2.0	79.9	2.0	3.0	InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-	BCJMNZRQJAVDLD-BASWHVEKSA-N	C/C=C\1/CC(C)C(CO)(C(=O)OCC2=CCN3CCC(C23)OC1=O)O
NPC168471	Methyl 2,7-Dihydroxy-4-Isopropyl-6-Methyl-1-Naphthoate	methyl 2,7-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylate	CHEMBL2386316	71726176	274.12	-4.024	3.623	4.281	4.0	2.0	66.76	3.0	2.0	InChI=1S/C16H18O4/c1-8(2)10-6-14(18)15(16(19)20-4)12-7-13(17)9(3)5-11(10)12/h5-8,17-18H,1-4H3	FEOZGAGVOUZGSU-UHFFFAOYSA-N	COC(=O)c1c(O)cc(c2c1cc(O)c(c2)C)C(C)C
NPC168475	FMWOBHDJHZMMIM-ZUTQTTNMSA-N	n.a.	n.a.	10453339	396.14	-3.025	-0.285	0.544	9.0	5.0	149.82	1.0	5.0	InChI=1S/C19H24O9/c1-7-4-9(21)27-13(7)16(2)5-8(20)18-6-26-17(3)14(10(22)11(16)18)28-15(24)12(23)19(17,18)25/h4,8,10-14,20,22-23,25H,5-6H2,1-3H3/t8-,10-,11-,12+,13-,14+,16+,17-,18-,19-/m1/s1	FMWOBHDJHZMMIM-ZUTQTTNMSA-N	CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@H]([C@]23CO[C@]4(C)[C@H]([C@@H]([C@H]12)O)OC(=O)[C@@H]([C@]34O)O)O
NPC168478	BSAIUMLZVGUGKX-UHFFFAOYSA-N	n.a.	n.a.	17166	140.12	-2.733	2.671	3.292	1.0	0.0	17.07	6.0	0.0	InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3	BSAIUMLZVGUGKX-UHFFFAOYSA-N	CCCCCCC=CC=O
NPC168494	LLCTZEXRKYOVJM-KGENOOAVSA-N	n.a.	n.a.	5317014	484.28	-4.288	5.867	7.643	6.0	2.0	93.06	12.0	1.0	InChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3/b21-14+	LLCTZEXRKYOVJM-KGENOOAVSA-N	CC(=CCC/C(=C/CC1=C(C(=O)C(=C(CC=C(C)C)C1=O)OC(=O)C(C)C)OC(=O)C(C)C)/C)C
NPC168496	QALQCLOCLGDLDQ-GTAZHCIVSA-N	n.a.	n.a.	n.a.	448.1	-4.199	0.741	1.218	11.0	7.0	190.28	4.0	4.0	InChI=1S/C21H20O11/c1-7(22)19-17(28)18(29)21(32-19)30-9-5-12(25)14-13(6-9)31-20(16(27)15(14)26)8-2-3-10(23)11(24)4-8/h2-7,17-19,21-25,27-29H,1H3/t7-,17-,18+,19-,21+/m0/s1	QALQCLOCLGDLDQ-GTAZHCIVSA-N	C[C@@H]([C@H]1[C@H]([C@H]([C@H](Oc2cc(c3c(c2)oc(c2ccc(c(c2)O)O)c(c3=O)O)O)O1)O)O)O
NPC168508	QMYKWNYBSBURDT-UHFFFAOYSA-N	n.a.	n.a.	20712955	381.17	-2.57	2.19	2.358	7.0	2.0	97.17	5.0	3.0	InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)	QMYKWNYBSBURDT-UHFFFAOYSA-N	CC(C)C1CCC(C)CC1OC(=O)C1OC(CS1)n1ccc(=N)nc1O
NPC168510	UAPHRLWQVWHFJC-GWDHWDEHSA-N	n.a.	n.a.	n.a.	348.15	-4.856	3.674	4.199	5.0	0.0	53.35	2.0	5.0	InChI=1S/C18H28O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h9,14,17-21H,2-8,12,16H2,1H3/b14-9-/t17-,18-/m0/s1	UAPHRLWQVWHFJC-GWDHWDEHSA-N	CC[C@@H](C#CC#C[C@H](/C=C\CCCCCCCCO)O)O
NPC168511	Zeylanol	(4R,4aS,5R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one	CHEMBL480270	44575289	442.38	-5.841	4.904	5.731	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-28(29,6)22(27)17-24(32)30(19,21)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21-,22-,23+,24+,26+,27-,28+,29-,30+/m0/s1	XQXFFCSBDOSAPS-KGPBRHCZSA-N	O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
NPC168514	DHUCMVAZNHOIPY-GOSISDBHSA-N	n.a.	n.a.	n.a.	594.16	-2.175	-0.513	-0.38	15.0	10.0	260.2	6.0	5.0	InChI=1S/C20H26O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,18,21-22H,5-6,9-11,13H2,1H3/t18-/m1/s1	DHUCMVAZNHOIPY-GOSISDBHSA-N	COc1cc(CC[C@@H](CCCCc2ccccc2)O)ccc1O
NPC168515	AMQPNUCGYDLCTA-WDNCENIBSA-N	n.a.	n.a.	16080291	408.23	-3.323	4.542	6.815	4.0	2.0	58.92	5.0	4.0	InChI=1S/C26H32O4/c1-14(2)7-9-16-21(29-5)13-22(30-6)17-12-18-24(23(16)17)25(26(18,3)4)15-8-10-19(27)20(28)11-15/h7-8,10-11,13,18,24-25,27-28H,9,12H2,1-6H3/t18-,24-,25-/m0/s1	AMQPNUCGYDLCTA-WDNCENIBSA-N	CC(=CCc1c(cc(c2C[C@H]3[C@@H](c12)[C@H](c1ccc(c(c1)O)O)C3(C)C)OC)OC)C
NPC168517	KFGOQCZWSSFDBK-UHFFFAOYSA-O	n.a.	n.a.	5321032	552.29	-2.458	1.05	0.116	10.0	7.0	173.21	4.0	6.0	InChI=1S/C16H21NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,11,13-14,19H,8H2,1-4H3/p+1	KFGOQCZWSSFDBK-UHFFFAOYSA-O	CC1(C)C(CC2C(C3=CC(=[OH+])C=CC3=N(=C2O1)C)OC)O
NPC168518	Ascaridole	1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene	CHEMBL467614	10545	168.12	-2.73	2.434	2.552	2.0	0.0	18.46	1.0	3.0	InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3	MGYMHQJELJYRQS-UHFFFAOYSA-N	CC(C12CCC(OO1)(C=C2)C)C
NPC168522	LOUZXPCOHWEXGD-IIXBXTDBSA-N	n.a.	n.a.	n.a.	434.28	-6.013	4.938	6.632	3.0	1.0	46.53	9.0	3.0	InChI=1S/C29H38O3/c1-6-21(2)8-15-25-22(3)9-16-26-28(4,18-7-19-29(25,26)5)20-32-27(31)17-12-23-10-13-24(30)14-11-23/h6,10-14,17,25-26,30H,1-3,7-9,15-16,18-20H2,4-5H3/b17-12+/t25-,26-,28+,29+/m1/s1	LOUZXPCOHWEXGD-IIXBXTDBSA-N	C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CCC[C@@]12C)COC(=O)/C=C/c1ccc(cc1)O
NPC168528	VKWFGJNPZKSIEL-FPLPWBNLSA-N	n.a.	n.a.	10704873	524.15	-2.537	-0.038	0.273	13.0	7.0	208.13	8.0	5.0	InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-13-10-14(16)12-15(17)11-13/h7-8,10-12,16-17H,2-6,9H2,1H3/b8-7-	VKWFGJNPZKSIEL-FPLPWBNLSA-N	CCCCCC/C=C\Cc1cc(cc(c1)O)O
NPC168532	PESJTXLXMMWKDK-QBASSBPSSA-N	n.a.	n.a.	5317383	478.17	-0.804	-1.058	-1.84	13.0	9.0	218.99	7.0	3.0	InChI=1S/C20H30O13/c1-7-13(24)15(26)17(28)19(32-7)31-6-12-14(25)16(27)18(29)20(33-12)30-5-11(23)8-2-3-9(21)10(22)4-8/h2-4,7,11-29H,5-6H2,1H3/t7-,11?,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1	PESJTXLXMMWKDK-QBASSBPSSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OCC(c3ccc(c(c3)O)O)O)O2)O)O)O)O1)O)O)O
NPC168551	UCNIUVSOJLHWRM-DCTLDXQPSA-N	n.a.	n.a.	n.a.	388.35	-3.918	3.709	4.174	3.0	1.0	26.71	4.0	4.0	InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19+,20+,21-,22+,23-,24+,25+/m1/s1	UCNIUVSOJLHWRM-DCTLDXQPSA-N	C[C@H]([C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12CO)N(C)C)N(C)C
NPC168552	NOOLISFMXDJSKH-MGRQHWMJSA-N	n.a.	n.a.	19243	156.15	-2.509	3.416	3.363	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10?/m1/s1	NOOLISFMXDJSKH-MGRQHWMJSA-N	CC(C)[C@H]1CC[C@@H](C)CC1O
NPC168569	ADFZZQAJJGHYDR-IBGZPJMESA-N	n.a.	n.a.	25837768	340.13	-3.66	3.223	4.344	5.0	3.0	86.99	3.0	3.0	InChI=1S/C20H20O5/c1-11(2)3-5-13-15(21)8-6-14-17(23)10-19(25-20(13)14)12-4-7-16(22)18(24)9-12/h3-4,6-9,19,21-22,24H,5,10H2,1-2H3/t19-/m0/s1	ADFZZQAJJGHYDR-IBGZPJMESA-N	CC(=CCc1c(ccc2C(=O)C[C@@H](c3ccc(c(c3)O)O)Oc12)O)C
NPC168573	KOAZVDFZCVBRBA-XEGUGMAKSA-N	n.a.	n.a.	101289824	210.1	-2.195	-0.158	-0.54	5.0	5.0	98.57	5.0	1.0	InChI=1S/C15H18O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,13,16H,3,5-7H2,1-2H3/t10-,13-,15-/m0/s1	KOAZVDFZCVBRBA-XEGUGMAKSA-N	CC(=CCCC1=C2[C@H](C[C@]3(CO)[C@H](C2=O)O3)OC1=O)C
NPC168575	Crotonkinensin B	n.a.	CHEMBL1080029	44605339	314.19	-4.56	2.953	3.279	3.0	1.0	46.53	0.0	5.0	InChI=1S/C20H26O3/c1-10-11-5-6-14-19(4)12-7-8-18(2,3)13(12)9-15(23-19)20(14,16(10)21)17(11)22/h7,11,13-15,17,22H,1,5-6,8-9H2,2-4H3/t11-,13-,14-,15-,17+,19+,20-/m0/s1	CYJRXJPSWBHVJE-ZACLSARSSA-N	C=C1[C@@H]2CC[C@H]3[C@@]4(C)C5=CCC(C)(C)[C@H]5C[C@@H]([C@@]3(C1=O)[C@@H]2O)O4
NPC168579	Kuromanin	(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL257839	441667	449.11	-3.39	0.508	0.648	11.0	8.0	191.6	4.0	4.0	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1	RKWHWFONKJEUEF-GQUPQBGVSA-O	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC168586	AHVGRDMMMLZUJT-FHDYCXBFSA-N	n.a.	n.a.	n.a.	444.14	-3.77	1.761	1.778	9.0	5.0	149.82	5.0	4.0	InChI=1S/C23H24O9/c1-30-13-4-2-11(3-5-13)15-10-31-17-8-14(7-16(25)19(17)21(15)27)32-18-6-12(9-24)20(26)23(29)22(18)28/h2-5,7-8,10,12,18,20,22-26,28-29H,6,9H2,1H3/t12-,18-,20-,22+,23+/m1/s1	AHVGRDMMMLZUJT-FHDYCXBFSA-N	COc1ccc(cc1)c1coc2cc(cc(c2c1=O)O)O[C@@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
NPC168596	[(1R,3R,4R)-4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl] 2-Thiocyanatoacetate	[(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate	CHEMBL2362906	13218779	253.11	-4.197	3.114	3.174	3.0	0.0	50.09	4.0	2.0	InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m1/s1	IXEVGHXRXDBAOB-BREBYQMCSA-N	N#CSCC(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
NPC168602	HFMODWQJWPKJOG-XVAXKUICSA-N	n.a.	n.a.	n.a.	424.19	-4.283	2.706	3.749	6.0	0.0	82.81	1.0	5.0	InChI=1S/C25H28O6/c1-23(2)18-12-15(26)11-16-17(24(18,3)9-6-19(27)31-23)5-8-25(4)20(16)22(28)30-21(25)14-7-10-29-13-14/h6-7,9-11,13,17-18,20-21H,5,8,12H2,1-4H3/t17-,18+,20-,21+,24-,25-/m1/s1	HFMODWQJWPKJOG-XVAXKUICSA-N	CC1(C)[C@@H]2CC(=O)C=C3[C@@H](CC[C@]4(C)[C@H]3C(=O)O[C@H]4c3ccoc3)[C@@]2(C)C=CC(=O)O1
NPC168603	IUVSSTAUCDMBMO-UHFFFAOYSA-N	n.a.	n.a.	148314	486.37	-6.88	4.956	8.517	4.0	1.0	63.6	19.0	2.0	InChI=1S/C31H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)35-20-19-27-24(2)21-26-22-31(4,23-32)30(34)29(26)25(27)3/h21,32H,5-20,22-23H2,1-4H3	IUVSSTAUCDMBMO-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OCCc1c(C)cc2CC(C)(CO)C(=O)c2c1C
NPC168606	RJDSARTZFIBDAR-HYXREVLBSA-N	n.a.	n.a.	11072737	766.45	-3.941	3.39	3.43	13.0	7.0	196.99	6.0	8.0	InChI=1S/C41H66O13/c1-20(2)14-21-16-50-41-18-40(19-51-41)22(33(41)39(21,7)48)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)53-34-31(47)32(23(43)17-49-34)54-35-30(46)29(45)28(44)24(15-42)52-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41-/m1/s1	RJDSARTZFIBDAR-HYXREVLBSA-N	CC(=C[C@@H]1CO[C@@]23C[C@]4(CO3)[C@H](CC[C@@H]3[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]43C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)[C@H]2[C@@]1(C)O)C
NPC168609	IYXQRCXQQWUFQV-ZSGFIFMUSA-N	n.a.	n.a.	n.a.	516.13	-2.458	1.063	1.722	12.0	7.0	211.28	9.0	3.0	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m0/s1	IYXQRCXQQWUFQV-ZSGFIFMUSA-N	c1cc(c(cc1/C=C/C(=O)O[C@H]1[C@H](C[C@@](C[C@@H]1O)(C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O
NPC168611	SIXWWNJBOOYCOG-UHFFFAOYSA-N	n.a.	n.a.	150898	210.05	-1.3	0.161	1.001	5.0	3.0	94.83	3.0	1.0	InChI=1S/C10H10O5/c1-5(11)2-6-3-7(12)4-8(13)9(6)10(14)15/h3-4,12-13H,2H2,1H3,(H,14,15)	SIXWWNJBOOYCOG-UHFFFAOYSA-N	CC(=O)Cc1cc(cc(c1C(=O)O)O)O
NPC168614	(Z)-Ajoene	(Z)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene	CHEMBL122289	9881148	234.02	-2.183	0.82	1.199	1.0	0.0	23.06	8.0	0.0	InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-	IXELFRRANAOWSF-ALCCZGGFSA-N	C=CCSS/C=C\CS(=O)CC=C
NPC168615	RUJQEBHXYLCSKV-KMXBEPBASA-N	n.a.	n.a.	n.a.	470.34	-4.506	4.123	4.73	4.0	2.0	74.6	1.0	5.0	InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,23-,26+,27+,28-,29+,30+/m0/s1	RUJQEBHXYLCSKV-KMXBEPBASA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(C[C@@H]([C@]5(C)CC[C@@]34C)O)C(=O)O)[C@@]2(C)CCC1=O
NPC168619	NUUKXVCPVBASKB-IHLFUITBSA-N	n.a.	n.a.	11247972	356.19	0.269	3.609	-0.342	5.0	1.0	47.92	3.0	4.0	InChI=1S/C24H36O8/c1-11-9-14(27)17-18(29)20-23(6,8-7-15(28)24(20)10-30-24)21(32-13(3)26)19(31-12(2)25)16(11)22(17,4)5/h14-15,17-21,27-29H,7-10H2,1-6H3/t14-,15-,17-,18+,19+,20-,21-,23+,24-/m0/s1	NUUKXVCPVBASKB-IHLFUITBSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)CC[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@H]([C@H](C1)O)C2(C)C)O)O)OC(=O)C)OC(=O)C
NPC168620	XJINZNWPEQMMBV-UHFFFAOYSA-N	n.a.	n.a.	37079	115.14	-0.918	1.316	2.306	1.0	1.0	12.03	5.0	0.0	InChI=1S/C7H17N/c1-3-4-5-6-7-8-2/h8H,3-7H2,1-2H3	XJINZNWPEQMMBV-UHFFFAOYSA-N	CCCCCCNC
NPC168623	SLCKJKWFULXZBD-ZOTFFYTFSA-O	n.a.	n.a.	441772	595.17	-2.943	-0.156	-0.398	15.0	10.0	250.52	7.0	5.0	InChI=1S/C27H31O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-37H,8-9H2/q+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	SLCKJKWFULXZBD-ZOTFFYTFSA-O	c1cc(ccc1c1c(cc2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)[o+]1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC168624	YWRJHQARRGBUJB-SZFWDZQYSA-N	n.a.	n.a.	n.a.	800.27	-2.325	-0.28	-0.235	20.0	10.0	302.44	16.0	5.0	InChI=1S/C36H48O20/c1-48-21-7-4-17(11-19(21)40)9-10-50-36-33(56-34-29(46)26(43)20(41)15-51-34)32(55-35-30(47)28(45)27(44)23(13-37)52-35)31(24(14-38)53-36)54-25(42)8-5-16-3-6-18(39)22(12-16)49-2/h3-8,11-12,20,23-24,26-41,43-47H,9-10,13-15H2,1-2H3/t20-,23-,24-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-/m1/s1	YWRJHQARRGBUJB-SZFWDZQYSA-N	COc1ccc(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)OC(=O)C=Cc2ccc(c(c2)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@@H]2[C@H]([C@@H]([C@@H](CO2)O)O)O)cc1O
NPC168626	ZQUOAQKSNMRVSA-OQLKHYBLSA-N	n.a.	n.a.	n.a.	527.22	-3.24	1.467	3.369	10.0	6.0	160.15	4.0	5.0	InChI=1S/C28H33NO9/c1-5-28(36)11-18(31)14-9-15-21(25(34)20-13(24(15)33)7-6-8-17(20)30)26(35)22(14)27(28)38-19-10-16(29(3)4)23(32)12(2)37-19/h6-9,12,16,18-19,23,27,30-32,35-36H,5,10-11H2,1-4H3/t12-,16-,18+,19+,23-,27-,28-/m1/s1	ZQUOAQKSNMRVSA-OQLKHYBLSA-N	CC[C@]1(C[C@@H](c2cc3c(C(=O)c4c(cccc4O)C3=O)c(c2[C@H]1O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)N(C)C)O)O)O
NPC168633	BNXOUFNLXOGIOT-GBNDHIKLSA-N	n.a.	n.a.	22524486	162.09	-0.065	-1.678	-0.861	4.0	3.0	69.92	1.0	1.0	InChI=1S/C7H14O4/c1-4-7(10)5(3-8)2-6(9)11-4/h4-10H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1	BNXOUFNLXOGIOT-GBNDHIKLSA-N	C[C@@H]1[C@@H]([C@H](C[C@H](O)O1)CO)O
NPC168636	SOEACRLLVZHBKW-GORDUTHDSA-N	n.a.	n.a.	15937508	123.1	-2.166	1.091	1.731	1.0	0.0	12.36	1.0	1.0	InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2+	SOEACRLLVZHBKW-GORDUTHDSA-N	C/C=C/C1=NCCCC1
NPC168652	QBJRTFCAKDWIPQ-OQLLNIDSSA-N	n.a.	n.a.	n.a.	354.07	-3.484	2.257	2.559	7.0	3.0	113.29	4.0	3.0	InChI=1S/C19H14O7/c1-25-19(24)18-16(11-3-5-12(20)6-4-11)17(23)15(26-18)9-10-2-7-13(21)14(22)8-10/h2-9,20-22H,1H3/b15-9+	QBJRTFCAKDWIPQ-OQLLNIDSSA-N	COC(=O)C1=C(c2ccc(cc2)O)C(=O)/C(=C\c2ccc(c(c2)O)O)/O1
NPC168653	Caffeoyltartaric Acid	2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid	CHEMBL499757	9857913	312.05	-1.093	-0.307	-0.368	9.0	5.0	161.59	7.0	1.0	InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+	SWGKAHCIOQPKFW-DUXPYHPUSA-N	O=C(OC(C(C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
NPC168657	3-Methoxy-5-Pentylphenol	3-methoxy-5-pentylphenol	CHEMBL503824	14757449	194.13	-3.341	3.777	3.942	2.0	1.0	29.46	5.0	1.0	InChI=1S/C12H18O2/c1-3-4-5-6-10-7-11(13)9-12(8-10)14-2/h7-9,13H,3-6H2,1-2H3	MWWIDYNYLZQEQP-UHFFFAOYSA-N	CCCCCc1cc(O)cc(c1)OC
NPC168661	FXUKWLSZZHVEJD-INIZCTEOSA-N	n.a.	n.a.	16039117	270.26	-5.167	3.747	6.786	2.0	1.0	37.3	14.0	0.0	InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1	FXUKWLSZZHVEJD-INIZCTEOSA-N	CC[C@H](C)CCCCCCCCCCCCC(=O)O
NPC168663	SPDBGHVIBJGSPV-MZLYOLCLSA-N	n.a.	n.a.	n.a.	322.25	-4.214	3.783	3.894	3.0	2.0	49.69	1.0	3.0	InChI=1S/C20H34O3/c1-7-12(2)16-15(22)17-19(5,23-16)11-8-13-18(3,4)10-9-14(21)20(13,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16+,17-,19+,20+/m0/s1	SPDBGHVIBJGSPV-MZLYOLCLSA-N	C/C=C(\C)/[C@@H]1[C@H]([C@H]2[C@@](C)(CC[C@H]3C(C)(C)CC[C@H]([C@]23C)O)O1)O
NPC168666	JFVKWCYZKMUTLH-JRAJRYKFSA-N	n.a.	n.a.	n.a.	458.22	-4.284	3.746	4.025	6.0	2.0	84.5	13.0	3.0	InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16?,20-,23-/m1/s1	JFVKWCYZKMUTLH-JRAJRYKFSA-N	C=C(C)C1Cc2c(ccc3c2O[C@@H]2COc4cc(c(cc4[C@@]2(C3=O)O)OC)OC)O1
NPC168668	CPDNGRVWRPXTGS-UHFFFAOYSA-N	n.a.	n.a.	601765	194.13	-4.458	3.476	3.942	2.0	0.0	18.46	2.0	1.0	InChI=1S/C12H18O2/c1-7-8(2)12(14-6)10(4)9(3)11(7)13-5/h1-6H3	CPDNGRVWRPXTGS-UHFFFAOYSA-N	Cc1c(C)c(c(C)c(C)c1OC)OC
NPC168672	LQGIUKGEJMQURS-NKNNUSEJSA-N	n.a.	n.a.	n.a.	736.32	-1.579	-0.028	-0.14	18.0	9.0	280.82	15.0	4.0	InChI=1S/C33H52O18/c1-5-15-17(19(30(44)45-4)12-48-31(15)51-33-29(43)27(41)25(39)22(9-35)50-33)7-23(37)46-11-18-14(3)20(36)6-16(18)13(2)10-47-32-28(42)26(40)24(38)21(8-34)49-32/h5,12-14,16-18,20-22,24-29,31-36,38-43H,6-11H2,1-4H3/b15-5+/t13-,14-,16+,17+,18-,20+,21-,22-,24-,25-,26+,27+,28-,29-,31+,32-,33+/m1/s1	LQGIUKGEJMQURS-NKNNUSEJSA-N	C/C=C/1\[C@H](CC(=O)OC[C@@H]2[C@@H](C)[C@H](C[C@H]2[C@H](C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC168679	Carpesiolin	(3aS,5R,5aS,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione	CHEMBL1644106	10015663	264.14	-2.664	1.694	1.326	4.0	1.0	63.6	0.0	3.0	InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1	IOUNDPHKKPZPKB-GSNHZRAGSA-N	C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@@]2(C)[C@H]1CCC2=O)O
NPC168683	FCZORVXRVVKVLF-LHSJRXKWSA-N	n.a.	n.a.	n.a.	355.14	-0.87	1.25	0.215	6.0	0.0	59.98	2.0	5.0	InChI=1S/C20H21NO5/c1-21(22)7-6-11-8-16-20(26-10-25-16)18-12-4-5-15(23-2)19(24-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-,21+/m0/s1	FCZORVXRVVKVLF-LHSJRXKWSA-N	C[N@@]1(=O)CCc2cc3c(c4-c5ccc(c(c5C[C@H]1c24)OC)OC)OCO3
NPC168687	NDGNIMNEMOOJAF-GSVOUGTGSA-N	n.a.	n.a.	n.a.	309.74	-3.771	2.292	3.538	0.0	0.0	0.0	1.0	0.0	InChI=1S/C3H2Br3Cl/c4-2(5)1-3(6)7/h1,3H/t3-/m1/s1	NDGNIMNEMOOJAF-GSVOUGTGSA-N	C(=C(Br)Br)[C@H](Br)Cl
NPC168704	XLHUHYFKFFGUFE-FPWWBKFGSA-N	n.a.	n.a.	n.a.	352.18	-2.278	2.034	1.929	5.0	1.0	62.13	3.0	5.0	InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21+/m0/s1	XLHUHYFKFFGUFE-FPWWBKFGSA-N	C/C=C\1/CN2CC[C@@]34c5ccccc5N=C3[C@@H]2C[C@@H]1[C@]4(CO)C(=O)OC
NPC168707	2,7,8-Trimethyl-2-(4,8,12-Trimethyltridecyl)-3,4-Dihydrochromen-6-Ol	2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol	CHEMBL420898	14986	416.37	-6.926	6.556	9.347	2.0	1.0	29.46	12.0	2.0	InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3	QUEDXNHFTDJVIY-UHFFFAOYSA-N	CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(c(C)c(C)c2O1)O
NPC168710	FQGUIRNHNGZCNL-ZDUSSCGKSA-N	n.a.	CHEMBL3426681	n.a.	276.1	-2.684	1.952	1.94	5.0	1.0	68.9	5.0	2.0	InChI=1S/C15H16O5/c1-9(2)13(20-17)8-11-12(18-3)6-4-10-5-7-14(16)19-15(10)11/h4-7,13,17H,1,8H2,2-3H3/t13-/m0/s1	FQGUIRNHNGZCNL-ZDUSSCGKSA-N	OO[C@H](C(=C)C)Cc1c(OC)ccc2c1oc(=O)cc2
NPC168712	RWOAGXCXGZWXLF-VCOBGZKZSA-N	n.a.	n.a.	52951192	392.22	-2.978	1.316	2.673	6.0	2.0	96.97	5.0	3.0	InChI=1S/C22H32O6/c1-13-17(24)18(25)19-20(3,4)16(28-14(2)23)7-9-21(19,5)22(13,26)10-6-15-8-11-27-12-15/h8,11-13,16,18-19,25-26H,6-7,9-10H2,1-5H3/t13-,16-,18-,19+,21+,22-/m1/s1	RWOAGXCXGZWXLF-VCOBGZKZSA-N	C[C@@H]1C(=O)[C@H]([C@H]2C(C)(C)[C@@H](CC[C@]2(C)[C@]1(CCc1ccoc1)O)OC(=O)C)O
NPC168714	3-Methylbutyl 3-Methylbutanoate	3-methylbutyl 3-methylbutanoate	CHEMBL3189076	12613	172.15	-3.703	3.959	3.502	2.0	0.0	26.3	6.0	0.0	InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3	XINCECQTMHSORG-UHFFFAOYSA-N	CC(C)CCOC(=O)CC(C)C
NPC168716	BXYLFYMKNYMCSK-LDOZHGPASA-N	n.a.	n.a.	21579922	1110.58	-2.554	1.619	0.599	24.0	15.0	386.52	16.0	8.0	InChI=1S/C53H90O24/c1-48(2,77-68)13-9-14-53(8,76-46-42(67)38(63)36(61)28(73-46)22-70-44-40(65)33(58)25(57)21-69-44)23-10-16-52(7)32(23)24(56)18-30-50(5)15-12-31(49(3,4)29(50)11-17-51(30,52)6)74-47-43(39(64)35(60)27(20-55)72-47)75-45-41(66)37(62)34(59)26(19-54)71-45/h9,13,23-47,54-68H,10-12,14-22H2,1-8H3/b13-9+/t23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51+,52+,53-/m0/s1	BXYLFYMKNYMCSK-LDOZHGPASA-N	CC(C)(/C=C/C[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)OO
NPC168717	SAIULYGEZGWEDU-RTWAWAEBSA-N	n.a.	n.a.	n.a.	378.2	-3.447	2.398	4.092	6.0	2.0	108.74	8.0	1.0	InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,25-27H,8,10-11H2,1-6H3/t20-,21+/m1/s1	SAIULYGEZGWEDU-RTWAWAEBSA-N	CC(=CCC(=O)[C@@]1(C(=C(C(=O)CC(C)C)C(=O)[C@@]1(CC=C(C)C)O)O)O)C
NPC168718	YPZRWBKMTBYPTK-JYBOHDQNSA-N	n.a.	n.a.	44630308	612.15	-1.818	-1.081	-5.774	18.0	12.0	317.64	25.0	0.0	InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11?,12?/m0/s1	YPZRWBKMTBYPTK-JYBOHDQNSA-N	C(CC(=NC(CSSCC(C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N
NPC168719	ZYIRQQCRXRFTJA-JVGKYBHDSA-N	n.a.	n.a.	46188023	532.27	-2.935	1.154	2.793	9.0	4.0	146.66	3.0	6.0	InChI=1S/C29H40O9/c1-13-10-16(36-25(13)34)22(31)14(2)20-21-24(33)23(32)15-6-7-17-26(3,4)37-18-11-19(30)38-29(17,18)12-28(15,35)9-8-27(20,21)5/h10,14-18,20-22,24,31,33,35H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21+,22-,24+,27+,28-,29+/m0/s1	ZYIRQQCRXRFTJA-JVGKYBHDSA-N	CC1=C[C@@H]([C@H]([C@@H](C)[C@@H]2[C@@H]3[C@H](C(=O)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@]4(CC[C@]23C)O)O)O)OC1=O
NPC168722	GSIREHLZHMQJNR-YYYDHYCISA-N	n.a.	n.a.	42607810	726.22	-4.809	2.341	2.065	16.0	7.0	240.36	12.0	6.0	InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28?,30+,31-,32?,33+,34+,35-,36?/m0/s1	GSIREHLZHMQJNR-YYYDHYCISA-N	COc1cc(ccc1O)/C=C/C(=O)OCC1(CO[C@H]([C@H]1O)OC1[C@H]([C@@H](C(CO)O[C@H]1Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(cc2O1)O)O)O)O
NPC168725	JCBUXRPOTHJGDK-VRCPBSEVSA-N	n.a.	n.a.	24879469	304.13	-3.39	2.532	2.426	5.0	0.0	61.83	8.0	1.0	InChI=1S/C20H21NO7/c1-21-16(23)8-18-6-12(22)17(24-2)20(25-3)19(18,21)7-15(28-20)10-4-13-14(5-11(10)18)27-9-26-13/h4-5,15,17H,6-9H2,1-3H3/t15-,17+,18+,19-,20-/m0/s1	JCBUXRPOTHJGDK-VRCPBSEVSA-N	CN1C(=O)C[C@]23CC(=O)[C@H]([C@]4([C@@]13C[C@@H](c1cc3c(cc21)OCO3)O4)OC)OC
NPC168731	IAYOSEMOKOQXBK-KRWDZBQOSA-N	n.a.	n.a.	636525	368.13	-3.764	3.768	4.359	6.0	2.0	85.22	2.0	4.0	InChI=1S/C21H20O6/c1-21(2)7-6-12-18(27-21)10-15(24)19-14(23)9-17(26-20(12)19)11-4-5-16(25-3)13(22)8-11/h4-8,10,17,22,24H,9H2,1-3H3/t17-/m0/s1	IAYOSEMOKOQXBK-KRWDZBQOSA-N	CC1(C)C=Cc2c(cc(c3C(=O)C[C@@H](c4ccc(c(c4)O)OC)Oc23)O)O1
NPC168743	BXLDHJZMXSUDLD-PXIVCPSUSA-N	n.a.	n.a.	n.a.	322.14	-2.818	1.287	1.553	6.0	3.0	100.13	2.0	3.0	InChI=1S/C17H22O6/c1-8-5-6-12(19)17(21)7-11-13(9(2)15(20)23-11)14(16(8,17)4)22-10(3)18/h7-8,12,14,19,21H,5-6H2,1-4H3/t8-,12+,14+,16-,17-/m0/s1	BXLDHJZMXSUDLD-PXIVCPSUSA-N	C[C@H]1CC[C@H]([C@]2(C=C3C(=C(C)C(=O)O3)[C@H]([C@]12C)OC(=O)C)O)O
NPC168750	2,4-Dihydroxy-1,4-Benzoxazin-3-One	2,4-dihydroxy-1,4-benzoxazin-3-one	CHEMBL483002	28495	181.04	-1.097	-0.003	0.159	5.0	2.0	70.0	0.0	2.0	InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H	COVOPZQGJGUPEY-UHFFFAOYSA-N	O=C1C(O)Oc2c(N1O)cccc2
NPC168755	COGPRPSWSKLKTF-APIJFGDWSA-N	n.a.	n.a.	91748749	222.2	-5.036	4.304	4.571	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m1/s1	COGPRPSWSKLKTF-APIJFGDWSA-N	CC(C)[C@H]1CC[C@@H](C)[C@@]2(CCC(=C[C@@H]12)C)O
NPC168758	Spartioidine	n.a.	CHEMBL1591009	6504360	333.16	-2.484	1.949	1.432	6.0	1.0	76.07	0.0	3.0	InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-/m1/s1	FCEVNJIUIMLVML-ARDNGTNNSA-N	C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
NPC168789	(2S,2's,3R)-5,5',7-Trihydroxy-2,2'-Bis(4-Hydroxyphenyl)-7'-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yloxy)-3,8'-Bichroman-4,4'-Dione	(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one	CHEMBL451411	466322	704.17	-5.796	0.945	1.614	15.0	10.0	260.2	6.0	7.0	InChI=1S/C36H32O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-10,12,22,25,29-30,32-34,36-41,43-44,46-47H,11,13H2/t22-,25+,29-,30+,32-,33+,34+,36+/m0/s1	XDIGGNGQHOSYOL-CALYIKIKSA-N	c1cc(ccc1[C@@H]1CC(=O)c2c(cc(c([C@H]3C(=O)c4c(cc(cc4O[C@@H]3c3ccc(cc3)O)O)O)c2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC168799	Methyl Rosmarinate	methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate	CHEMBL241405	6479915	374.1	-2.337	1.529	2.197	8.0	4.0	133.52	8.0	2.0	InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1	XHALVRQBZGZHFE-BBOMDTFKSA-N	COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
NPC168805	Boeravinone A	9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one	CHEMBL223681	14018346	326.08	-3.578	2.018	2.53	6.0	2.0	89.13	1.0	4.0	InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3	TXTGITRXQUOAJM-UHFFFAOYSA-N	COC1Oc2ccccc2c2c1oc1cc(O)c(c(c1c2=O)O)C
NPC168816	CNAKQRUFJWYXIC-UHFFFAOYSA-N	n.a.	n.a.	631338	626.37	-2.402	1.377	1.573	11.0	8.0	197.37	8.0	5.0	InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3	CNAKQRUFJWYXIC-UHFFFAOYSA-N	CC(C)CCC(C(C)(C1CCC2(C3=CC(=O)C4CC(C(CC4(C)C3CCC12C)O)OC1C(C(C(C(CO)O1)O)O)O)O)O)O
NPC168829	Honokiol	2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol	CHEMBL16901	72303	266.13	-4.176	3.787	4.87	2.0	2.0	40.46	5.0	2.0	InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2	FVYXIJYOAGAUQK-UHFFFAOYSA-N	C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O
NPC168850	MHPJAZYITXHVOI-UJPCXNRSSA-N	n.a.	n.a.	129416160	412.12	-5.369	4.013	3.253	8.0	0.0	89.52	8.0	4.0	InChI=1S/C22H20O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3-7,9-10,16H,8,11-12H2,1-2H3/b15-7-/t16-/m0/s1	MHPJAZYITXHVOI-UJPCXNRSSA-N	COC(=O)/C(=C\c1ccc2c(c1)OCO2)/[C@H](Cc1ccc2c(c1)OCO2)C(=O)OC
NPC168855	2-(4-Methylphenyl)Propan-2-Ol	2-(4-methylphenyl)propan-2-ol	CHEMBL3186822	14529	150.1	-1.889	2.223	2.354	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3	XLPDVYGDNRIQFV-UHFFFAOYSA-N	Cc1ccc(cc1)C(O)(C)C
NPC168865	YUQDGJSYYKKISE-BUJAFJOKSA-N	n.a.	n.a.	13873379	248.1	-3.656	2.389	2.692	4.0	1.0	71.44	7.0	1.0	InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14-/m0/s1	YUQDGJSYYKKISE-BUJAFJOKSA-N	C/C=C/[C@@H]([C@H](/C=C/c1cccc(c1C=O)O)O)O
NPC16887	Phaeocaulisin C	(3aS,5S,5aS,8R,8aR)-5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one	CHEMBL2386502	71725704	266.15	-2.735	2.09	2.438	4.0	3.0	73.83	0.0	3.0	InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1	BQDXDGDOYPUUOD-OEMOEHNSSA-N	O=C1O[C@@H]2C(=C1C)C[C@@H]1[C@@H]([C@@](C2)(C)O)CC[C@@]1(C)O
NPC168870	PAKNXXANXAHILQ-AVAHVILPSA-N	n.a.	n.a.	11800304	528.27	-4.378	3.73	4.722	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H40O8/c1-15-24(32)26(35-4)25(33)28(36-15)37-17-9-11-29(2)16(13-17)5-6-18-20-7-8-21(19-14-23(31)38-27(19)34)30(20,3)12-10-22(18)29/h7-8,14-17,24-28,32-34H,5-6,9-13H2,1-4H3/t15-,16-,17+,24+,25-,26+,27?,28+,29+,30+/m1/s1	PAKNXXANXAHILQ-AVAHVILPSA-N	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CCC3=C2CC[C@@]2(C)C3=CC=C2C2=CC(=O)OC2O)C1)O)OC)O
NPC168871	RLTNQOUWXZXZCS-VMMUDTPISA-N	n.a.	n.a.	5281690	281.2	-1.046	1.101	2.095	4.0	1.0	57.61	9.0	1.0	InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1	RLTNQOUWXZXZCS-VMMUDTPISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O1)O)O)O
NPC168879	Physalin A	n.a.	CHEMBL504741	44577487	526.18	-4.341	0.535	1.16	10.0	3.0	156.66	0.0	7.0	InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1	VELDODQHYQSJOF-RPKVKFPNSA-N	C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3([C@H]4[C@H](CC[C@@]5(C(=O)O[C@]2(C)[C@@]15O3)O)[C@]1(C)C(=C[C@H]4O)CC=CC1=O)O
NPC168890	Schisandilactone B	n.a.	CHEMBL1215351	46918730	562.24	-4.163	1.313	2.202	11.0	3.0	158.05	0.0	8.0	InChI=1S/C29H38O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)39-18)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,35)40-27/h11-14,16-20,23,30,34-35H,6-10H2,1-5H3/t11-,12+,13+,14-,16+,17-,18+,19+,20+,23+,25+,26-,27+,28-,29+/m1/s1	KLEFSWRGNXXFGS-DFLOIKATSA-N	C[C@@H]1[C@H]2[C@H]([C@@H]3[C@H]4[C@](C)(CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@@]4(O)O6)O)C(C)(C)O[C@@H]7CC(=O)O8)[C@@H]([C@]3(C)O2)O)OC1=O
NPC168906	SYTRJRUSWMMZLV-BGVZLSKPSA-N	n.a.	n.a.	n.a.	654.18	-2.077	-0.471	-0.252	17.0	10.0	278.66	8.0	5.0	InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12+,13+,14-,15-,17+/m0/s1	SYTRJRUSWMMZLV-BGVZLSKPSA-N	CC1=C2C=C[C@](C)([C@@H]2[C@@H]2[C@H]([C@H](C)C(=O)O2)[C@@H](C1)OC(=O)C)O
NPC168911	4,5-Dimethoxycanthin-6-One	n.a.	CHEMBL2386324	638215	280.08	-3.232	2.747	2.295	5.0	0.0	52.83	2.0	4.0	InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3	ATONBUGCNDSBBC-UHFFFAOYSA-N	COc1c(OC)c2nccc3c2n(c1=O)c1ccccc31
NPC168922	Maculine	n.a.	CHEMBL503675	68232	243.05	-4.558	3.225	3.014	5.0	0.0	53.72	1.0	4.0	InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	COc1c2cc3OCOc3cc2nc2c1cco2
NPC168943	UDKJLEWHLZPFOR-VTXCLYSXSA-N	n.a.	n.a.	91747362	222.2	-3.734	3.78	3.862	1.0	1.0	20.23	1.0	3.0	InChI=1S/C15H26O/c1-9-7-8-15-10(2)5-6-11(14(3,4)16)13(15)12(9)15/h9-13,16H,5-8H2,1-4H3/t9?,10-,11-,12?,13?,15?/m1/s1	UDKJLEWHLZPFOR-VTXCLYSXSA-N	CC1CCC23[C@H](C)CC[C@H](C3C12)C(C)(C)O
NPC16895	AURHKHAKYLTFJN-DSFNCLLUSA-N	n.a.	n.a.	101412231	386.19	-1.518	-0.374	0.078	8.0	4.0	133.52	6.0	2.0	InChI=1S/C19H30O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13-,14+,15+,16-,17+,18+/m0/s1	AURHKHAKYLTFJN-DSFNCLLUSA-N	C[C@@H](/C=C/[C@H]1C(=CC(=O)CC1(C)C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC168951	XPOQHMRABVBWPR-ZDUSSCGKSA-N	n.a.	n.a.	64139	315.03	-6.399	3.562	4.748	3.0	1.0	38.33	1.0	3.0	InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	XPOQHMRABVBWPR-ZDUSSCGKSA-N	C1CC1C#C[C@]1(c2cc(ccc2N=C(O)O1)Cl)C(F)(F)F
NPC168975	16-Oxo-8(17),12(E)-Labdadien-15-Oic Acid	(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoic acid	CHEMBL459193	10781840	318.22	-4.051	2.947	4.427	3.0	1.0	54.37	5.0	2.0	InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7+/t16-,17-,20+/m0/s1	ZAWWSYIDZKWRAI-OFWUXJPWSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)O)/C=O
NPC168977	GGZMQQUHNRCSRE-WRVUBZDDSA-N	n.a.	n.a.	102161309	272.16	-1.84	2.316	2.306	5.0	1.0	64.99	4.0	2.0	InChI=1S/C14H24O5/c1-7-12(10(4)18-13(7)16)6-17-14-8(2)11(5-15)9(3)19-14/h7-12,14-15H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,12-,14-/m0/s1	GGZMQQUHNRCSRE-WRVUBZDDSA-N	C[C@H]1[C@H](CO[C@@H]2[C@@H](C)[C@H](CO)[C@@H](C)O2)[C@@H](C)OC1=O
NPC168990	MXTCKNHXBBXULO-VPWZWPDPSA-N	n.a.	n.a.	101286221	298.19	-4.69	4.619	5.03	2.0	0.0	30.21	2.0	3.0	InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6-/t16-,18-,20+/m0/s1	MXTCKNHXBBXULO-VPWZWPDPSA-N	CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C\c1ccoc1
NPC169	4-[(2R)-2-Hydroxy-3-Methylbut-3-Enoxy]Furo[3,2-G]Chromen-7-One	4-[(2R)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one	CHEMBL1870203	44144315	286.08	-3.342	2.451	2.438	5.0	1.0	72.81	4.0	3.0	InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1	BVMOMQJYQYBMKL-LBPRGKRZSA-N	O=c1ccc2c(o1)cc1c(c2OC[C@@H](C(=C)C)O)cco1
NPC169007	OPQNNWVPHFUNEH-UHFFFAOYSA-N	n.a.	n.a.	14213975	380.2	-4.336	4.169	5.898	4.0	1.0	59.67	4.0	3.0	InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-19(26)14-11-12-17(25)27-20(14)18(23(5,6)10-2)21(15)28-24(16,7)8/h9-13,26H,1-2H2,3-8H3	OPQNNWVPHFUNEH-UHFFFAOYSA-N	C=CC(C)(C)C1=Cc2c(c3ccc(=O)oc3c(c2OC1(C)C)C(C)(C)C=C)O
NPC169012	WFJUVXCFHVKMKP-JLSVKIBISA-N	n.a.	n.a.	n.a.	460.39	-4.459	4.87	5.961	3.0	3.0	60.69	1.0	5.0	InChI=1S/C30H52O3/c1-25(2)21-10-14-30(8)24(28(21,6)13-11-22(25)32)20(31)17-19-23-18(26(3,4)33)9-12-27(23,5)15-16-29(19,30)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,27-,28+,29-,30-/m1/s1	WFJUVXCFHVKMKP-JLSVKIBISA-N	CC1(C)[C@H]2CC[C@]3(C)[C@H]([C@@H](C[C@@H]4[C@H]5[C@@H](CC[C@]5(C)CC[C@@]34C)C(C)(C)O)O)[C@@]2(C)CC[C@@H]1O
NPC169013	SLFBWUSMSGUNQP-UHFFFAOYSA-N	n.a.	n.a.	14607844	364.13	-5.072	3.891	5.301	5.0	0.0	57.9	3.0	4.0	InChI=1S/C22H20O5/c1-22(2)10-9-15-18(27-22)12-19-20(21(15)25-4)16(23)11-17(26-19)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3	SLFBWUSMSGUNQP-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc3c(c(=O)cc(c4ccc(cc4)OC)o3)c2OC)O1
NPC169018	Scortechinone A	n.a.	CHEMBL449482	44559179	562.29	-4.71	4.256	7.775	7.0	1.0	91.29	5.0	7.0	InChI=1S/C34H42O7/c1-17(2)11-12-20-25(35)23-26(36)21-15-32(38-10)16-22-31(8,9)41-33(29(32)37,14-13-18(3)4)34(21,22)40-28(23)24-27(20)39-19(5)30(24,6)7/h11,13,15,19,22,35H,12,14,16H2,1-10H3/t19-,22-,32-,33-,34+/m1/s1	JXVGZQWFGMBBFV-UORHYOFISA-N	CO[C@]12C=C3C(=O)c4c(O)c(CC=C(C)C)c5c(c4O[C@@]43[C@H](C1)C(O[C@@]4(C2=O)CC=C(C)C)(C)C)C(C)(C)[C@H](O5)C
NPC169020	SMIZUXPJPXRGOS-XWCSJVOGSA-N	n.a.	n.a.	23983719	230.12	-3.403	2.239	2.289	3.0	0.0	22.34	2.0	3.0	InChI=1S/C21H28O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,13-19,21,23-27H,1-2,4-5,8-9H2/b11-3+,12-6-/t13-,14+,15+,16+,17+,18-,19+,21+/m0/s1	SMIZUXPJPXRGOS-XWCSJVOGSA-N	C=C1[C@@H]2[C@H](C/C(=C\CC/C(=C/[C@H]2OC1=O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/C=O)O
NPC169022	LDPMIAHPDVDASX-RHXAIUOTSA-N	n.a.	n.a.	n.a.	468.32	-4.089	4.106	5.645	4.0	2.0	74.6	2.0	5.0	InChI=1S/C30H44O4/c1-25(2)13-15-29(24(33)34)16-14-27(5)19(20(29)17-25)7-8-22-28(27,6)11-9-21-26(3,4)23(32)10-12-30(21,22)18-31/h7,10,12,20-22,31H,8-9,11,13-18H2,1-6H3,(H,33,34)/t20-,21-,22-,27+,28+,29-,30+/m0/s1	LDPMIAHPDVDASX-RHXAIUOTSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C=C[C@]43CO)[C@@H]2C1)C(=O)O
NPC169025	OKOPRPQXSOFTGY-PBULNIIPSA-N	n.a.	n.a.	n.a.	1249.61	-2.348	0.794	1.196	28.0	16.0	441.92	16.0	10.0	InChI=1S/C59H95NO27/c1-24(63)60-33-42(85-49-40(72)35(67)28(65)20-79-49)37(69)30(21-80-48-39(71)34(66)27(64)19-78-48)83-47(33)84-32-11-12-55(6)31-10-9-25-26-17-53(2,3)13-15-58(26,16-14-56(25,7)57(31,8)45(74)41(73)44(55)54(32,4)5)52(76)87-50-43(38(70)36(68)29(18-61)82-50)86-51-46(75)59(77,22-62)23-81-51/h9,26-51,61-62,64-75,77H,10-23H2,1-8H3,(H,60,63)/t26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,51-,55+,56+,57-,58-,59+/m0/s1	OKOPRPQXSOFTGY-PBULNIIPSA-N	CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]1O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)[C@@H]([C@@H]([C@H]2C1(C)C)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC169030	FEBWDEBUAVAUDH-ZPIQJHQDSA-N	n.a.	n.a.	n.a.	248.1	-2.327	2.265	2.076	4.0	2.0	58.92	2.0	2.0	InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3/b4-2+,8-7-/t13-,14-/m0/s1	FEBWDEBUAVAUDH-ZPIQJHQDSA-N	C/C=C/[C@@H]([C@@H]1C=Cc2cccc(c2COO1)O)O
NPC169038	MQLSOVRLZHTATK-XDMDVOKSSA-N	n.a.	n.a.	n.a.	404.13	-0.79	-0.307	-0.291	11.0	5.0	172.21	8.0	2.0	InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17-/m1/s1	MQLSOVRLZHTATK-XDMDVOKSSA-N	C=C[C@@H]1[C@H](CC(=O)O)C(=CO[C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC169042	HQBFUVHKMPXOEV-XXXCOPCQSA-N	n.a.	n.a.	11354754	292.07	-5.672	2.941	3.823	4.0	1.0	67.51	0.0	4.0	InChI=1S/C48H60O9/c1-43(2)23-24-47(42(54)55)25-26-48(29-56-40(52)17-11-31-9-15-35(50)36(51)27-31)33(34(47)28-43)14-16-38-45(5)21-20-39(44(3,4)37(45)19-22-46(38,48)6)57-41(53)18-10-30-7-12-32(49)13-8-30/h7-15,17-18,27,34,37-39,49-51H,16,19-26,28-29H2,1-6H3,(H,54,55)/b17-11+,18-10+/t34-,37-,38+,39-,45-,46+,47-,48-/m0/s1	HQBFUVHKMPXOEV-XXXCOPCQSA-N	CC1(C)CC[C@@]2(CC[C@]3(COC(=O)/C=C/c4ccc(c(c4)O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C/c3ccc(cc3)O)[C@@H]2C1)C(=O)O
NPC169046	QUBNLZCADIYAFW-VHEXTRIISA-N	n.a.	n.a.	n.a.	604.4	-4.238	3.711	4.017	8.0	5.0	136.68	4.0	6.0	InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22+,23-,24-,25-,26+,27-,28+,31+,32-,33-,34-,35-/m1/s1	QUBNLZCADIYAFW-VHEXTRIISA-N	CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([C@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)[C@H]2C1)C(=O)O
NPC16905	PCBUUYMKRTWQSY-MAUPQMMJSA-N	n.a.	n.a.	54702556	306.18	-3.564	2.788	3.547	4.0	2.0	70.67	7.0	1.0	InChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-16-17(20)11-15(10-14(4)19)22-18(16)21/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3/p-1/b13-8+/t14-/m1/s1	PCBUUYMKRTWQSY-MAUPQMMJSA-N	CC(=CCC/C(=C/Cc1c(cc(C[C@@H](C)O)oc1=O)[O-])/C)C
NPC169050	(2R)-4-Methoxy-2-[(Z)-2-Phenylethenyl]-2,3-Dihydropyran-6-One	(2R)-4-methoxy-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one	CHEMBL1473874	6604256	230.09	-3.111	2.481	3.186	3.0	0.0	35.53	3.0	2.0	InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7-/t12-/m0/s1	XEAQIWGXBXCYFX-KRZKBDHCSA-N	COC1=CC(=O)O[C@H](C1)/C=C\c1ccccc1
NPC169051	ZJAVMYIMENEGJC-UHFFFAOYSA-N	n.a.	n.a.	14353410	332.07	-4.104	0.471	0.515	5.0	3.0	86.99	5.0	3.0	InChI=1S/C8H14O3/c9-6-5-7-1-3-8(10,11-7)4-2-7/h9-10H,1-6H2	ZJAVMYIMENEGJC-UHFFFAOYSA-N	C1CC2(CCC1(CCO)O2)O
NPC169055	GOKWLJPUFBDARA-LKNNFETBSA-N	n.a.	n.a.	17757603	422.17	-3.815	3.657	5.845	6.0	3.0	100.13	1.0	5.0	InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2+/t40-,41-,44-,45-/m1/s1	GOKWLJPUFBDARA-LKNNFETBSA-N	COc1c(cc(/C=C/c2cc(cc3c2[C@]2(c4c(cc(cc4O[C@@H]2c2ccc(cc2)O)O)O)C(=O)O3)O)c2c1OC(=O)[C@]12c2c(cc(cc2O[C@@H]1c1ccc(cc1)O)O)O)O
NPC169056	Abscisic Acid	(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid	CHEMBL379808	5375199	264.14	-2.465	1.656	2.342	4.0	2.0	74.6	3.0	1.0	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-	JLIDBLDQVAYHNE-LXGGSRJLSA-N	C/C(=C/C(=O)O)/C=C/C1(C(=CC(=O)CC1(C)C)C)O
NPC16906	QATUWZPYBIHFFR-UVXIKMMUSA-N	n.a.	n.a.	49767028	358.14	-3.556	1.712	2.318	6.0	0.0	78.9	3.0	3.0	InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6-8,14-15,17H,4,9H2,1-3,5H3/b10-6-,11-7-/t14-,15+,17+,20-/m1/s1	QATUWZPYBIHFFR-UVXIKMMUSA-N	C/C=C(/C)\C(=O)O[C@H]1C[C@]2(C)C(=O)C=C(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O2
NPC169060	YCYQVMYJYZMCJE-RJFWQOCHSA-N	n.a.	n.a.	10355120	257.18	-1.872	2.071	1.724	2.0	1.0	33.12	8.0	1.0	InChI=1S/C17H23NO/c1-16(19)11-8-6-4-2-3-5-7-9-12-17-13-10-14-18-15-17/h2,4,6,8-10,12-16,19H,3,5,7,11H2,1H3/b4-2+,8-6+,12-9+/t16-/m0/s1	YCYQVMYJYZMCJE-RJFWQOCHSA-N	C[C@@H](C/C=C/C=C/CCC/C=C/c1cccnc1)O
NPC169061	JEHWHTLUXYQZGI-QNNOEWQMSA-N	n.a.	n.a.	n.a.	724.51	-2.68	4.389	6.789	10.0	4.0	151.98	34.0	1.0	InChI=1S/C41H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35,38-42,45-47H,3-4,6,8-10,12,14-15,18-33H2,1-2H3/b7-5-,13-11-,17-16-/t34-,35-,38+,39+,40-,41-/m1/s1	JEHWHTLUXYQZGI-QNNOEWQMSA-N	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)OC(=O)CCCCCCCCCCCCC
NPC169066	CWUAKNMXNCKRQK-ZKRAORQLSA-N	n.a.	n.a.	13994712	382.19	-2.87	1.761	1.537	6.0	1.0	62.24	2.0	6.0	InChI=1S/C22H26N2O4/c1-12(25)24-17-9-14(27-2)3-4-16(17)22-6-7-23-11-13-5-8-28-21(26)19(20(22)24)15(13)10-18(22)23/h3-5,9,15,18-21,26H,6-8,10-11H2,1-2H3/t15-,18-,19+,20-,21+,22+/m0/s1	CWUAKNMXNCKRQK-ZKRAORQLSA-N	CC(=O)N1c2cc(ccc2[C@]23CCN4CC5=CCO[C@H]([C@H]([C@H]5C[C@@H]24)[C@H]13)O)OC
NPC169071	GJYJYFHBOBUTBY-FQEVSTJZSA-N	n.a.	n.a.	92178625	272.25	-6.625	5.27	7.645	0.0	0.0	0.0	7.0	1.0	InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3/t20-/m0/s1	GJYJYFHBOBUTBY-FQEVSTJZSA-N	CC(=CCCC(=C)[C@H]1CC=C(CCC=C(C)C)CC1)C
NPC169073	OBADRPDESHGLDQ-UHFFFAOYSA-N	n.a.	n.a.	44217017	224.1	-1.438	2.307	2.618	4.0	2.0	66.76	6.0	1.0	InChI=1S/C12H16O4/c1-2-3-6-16-12(15)8-9-7-10(13)4-5-11(9)14/h4-5,7,13-14H,2-3,6,8H2,1H3	OBADRPDESHGLDQ-UHFFFAOYSA-N	CCCCOC(=O)Cc1cc(ccc1O)O
NPC169075	YAPXSYXFLHDPCK-JFSWIZSLSA-N	n.a.	n.a.	102364574	290.26	-5.673	4.744	5.054	1.0	1.0	20.23	1.0	1.0	InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9-/t19-,20+/m0/s1	YAPXSYXFLHDPCK-JFSWIZSLSA-N	CC(C)[C@H]1CC/C(=C\CC/C(=C/CC[C@](C)(/C=C/1)O)/C)/C
NPC169078	JEHZELNRHHBZFM-UHFFFAOYSA-N	n.a.	n.a.	101040113	332.09	-3.397	1.487	1.945	7.0	4.0	116.45	2.0	3.0	InChI=1S/C17H16O7/c1-7-10(18)5-14-15(16(7)21)17(22)9(6-24-14)8-3-13(23-2)12(20)4-11(8)19/h3-5,9,18-21H,6H2,1-2H3	JEHZELNRHHBZFM-UHFFFAOYSA-N	Cc1c(cc2c(c1O)C(=O)C(CO2)c1cc(c(cc1O)O)OC)O
NPC169085	Mezzettiaside 8	[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate	CHEMBL505158	9987864	792.41	-4.751	2.947	4.414	17.0	3.0	221.27	24.0	3.0	InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)32(30(21(4)48-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(31(22(5)49-38)50-23(6)39)55-37-33(51-24(7)40)28(44)27(43)20(3)47-37/h20-22,27-38,43-45H,9-19H2,1-8H3/t20-,21-,22-,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-/m0/s1	RFBUDPHMUJKWKY-SHJIKHEYSA-N	CCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)CCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)OC(=O)C)OC(=O)C)O
NPC169089	SQOJOAFXDQDRGF-UHFFFAOYSA-N	n.a.	CHEMBL266625	65243	424.14	-3.51	0.686	1.073	10.0	3.0	148.82	1.0	6.0	InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3	SQOJOAFXDQDRGF-UHFFFAOYSA-N	CC1C(=O)OC2C(C34C5CC(C(C)(C)C)C63C(C(=O)OC6OC4(C(=O)O5)C12O)O)O
NPC169095	(-)-Acora-2,4(14),8-Trien-15-Oic Acid	(1R,5S)-4-methylidene-1-propan-2-ylspiro[4.5]deca-2,8-diene-8-carboxylic acid	CHEMBL1689208	51040470	232.15	-3.053	1.694	2.574	2.0	1.0	37.3	2.0	2.0	InChI=1S/C15H20O2/c1-10(2)13-5-4-11(3)15(13)8-6-12(7-9-15)14(16)17/h4-6,10,13H,3,7-9H2,1-2H3,(H,16,17)/t13-,15-/m0/s1	NNQORNHPOYUTFB-ZFWWWQNUSA-N	CC(C)[C@@H]1C=CC(=C)[C@]21CC=C(CC2)C(=O)O
NPC169101	SOBUNGYBADTGQJ-ZIEHOKHKSA-N	n.a.	n.a.	6325060	560.19	-4.358	1.584	1.709	12.0	5.0	177.51	7.0	5.0	InChI=1S/C28H32O12/c1-13-22(30)25(33)26(34)27(38-13)37-11-17-9-20(29)24(32)28(40-17)39-16-7-8-18-21(10-16)36-12-19(23(18)31)14-3-5-15(35-2)6-4-14/h3-8,10,12-13,17,20,22,24-30,32-34H,9,11H2,1-2H3/t13-,17-,20-,22-,24+,25+,26+,27+,28+/m0/s1	SOBUNGYBADTGQJ-ZIEHOKHKSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2C[C@@H]([C@H]([C@H](Oc3ccc4c(c3)occ(c3ccc(cc3)OC)c4=O)O2)O)O)O1)O)O)O
NPC16911	NNZOHPKQHVWRAS-NDMNZGNNSA-N	n.a.	CHEMBL466571	10948814	376.22	-3.858	1.808	1.889	5.0	2.0	83.83	3.0	4.0	InChI=1S/C22H32O5/c1-12-14-6-7-15-21(4)9-5-8-20(3,11-27-13(2)23)16(21)10-17(24)22(15,18(12)25)19(14)26/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17+,19+,20+,21-,22-/m0/s1	NNZOHPKQHVWRAS-NDMNZGNNSA-N	C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(COC(=O)C)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O
NPC169110	Phenylheptatriyne	hepta-1,3,5-triynylbenzene	CHEMBL444776	77981	164.06	-4.968	3.681	4.516	0.0	0.0	0.0	0.0	1.0	InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3	ACKWHAMNCLDPRO-UHFFFAOYSA-N	CC#CC#CC#Cc1ccccc1
NPC169113	SLJOISSFRPVUJK-UHFFFAOYSA-N	n.a.	n.a.	85624171	166.1	-1.696	2.147	2.578	2.0	2.0	40.46	1.0	1.0	InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h11H,4-5H2,1-3H3	SLJOISSFRPVUJK-UHFFFAOYSA-N	CC(=C1CCC(=C(C1=O)O)C)C
NPC169119	OXFPYCSNYOFUCH-KQBHUUJHSA-N	n.a.	n.a.	5280481	332.16	-3.379	0.707	1.065	5.0	2.0	83.83	1.0	5.0	InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1	OXFPYCSNYOFUCH-KQBHUUJHSA-N	C=C1C[C@]23C[C@]1(CC[C@H]2[C@]12CCC[C@](C)([C@H]1[C@@H]3C(=O)[O-])C(=O)O2)O
NPC16912	SIEZSHWOPJNWFA-SQSDACCSSA-N	n.a.	CHEMBL3577221	14078468	648.24	-4.224	1.455	2.629	14.0	1.0	187.26	14.0	4.0	InChI=1S/C32H40O14/c1-16(33)40-15-31-25(43-19(4)36)22(41-17(2)34)14-30(8,39)32(31)26(44-20(5)37)23(29(6,7)46-32)24(42-18(3)35)27(31)45-28(38)21-12-10-9-11-13-21/h9-13,22-27,39H,14-15H2,1-8H3/t22-,23+,24-,25-,26+,27-,30-,31-,32-/m0/s1	SIEZSHWOPJNWFA-SQSDACCSSA-N	CC(=O)OC[C@]12[C@H]([C@H](C[C@@](C)([C@]32[C@@H]([C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)C(C)(C)O3)OC(=O)C)O)OC(=O)C)OC(=O)C
NPC169123	OFOPXAFBCZQTFU-KOEFXMDHSA-N	n.a.	n.a.	21125501	408.21	-3.448	1.431	1.8	7.0	2.0	102.29	2.0	4.0	InChI=1S/C22H32O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-14,16-17,19,24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1	OFOPXAFBCZQTFU-KOEFXMDHSA-N	C[C@@H]1C=C(C(=O)[C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)[C@@H](CC(=O)O1)[C@@](C)([C@@H]([C@H]([C@H]23)O)OC)O)OC
NPC169135	MUJFBNIGLPDCAE-UHFFFAOYSA-N	n.a.	n.a.	266046	311.12	-4.521	3.881	4.428	5.0	0.0	53.72	2.0	4.0	InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3	MUJFBNIGLPDCAE-UHFFFAOYSA-N	CC1(C)C=Cc2c3c(cc(c2O1)OC)nc1c(cco1)c3OC
NPC169149	XOCAUHIMAORHTN-AIGRQIEHSA-N	n.a.	n.a.	101600137	394.16	-3.059	-0.325	0.257	8.0	5.0	136.68	0.0	5.0	InChI=1S/C20H26O8/c1-8-4-5-10(21)17(2)9(8)6-11-19-7-27-18(3,14(23)12(22)13(17)19)20(19,26)15(24)16(25)28-11/h4-5,9-15,21-24,26H,1,6-7H2,2-3H3/t9-,10+,11+,12+,13+,14-,15-,17+,18+,19+,20+/m0/s1	XOCAUHIMAORHTN-AIGRQIEHSA-N	C=C1C=C[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@](C)([C@H]([C@@H]([C@H]23)O)O)[C@@]4([C@H](C(=O)O1)O)O)O
NPC169150	FIHJKUPKCHIPAT-RLQWWVEOSA-N	n.a.	n.a.	16394563	384.18	-3.92	2.27	3.12	8.0	1.0	100.52	5.0	5.0	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18?,19-/m1/s1	FIHJKUPKCHIPAT-RLQWWVEOSA-N	C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@H]3[C@]42[C@H]1CCC(C)(O3)OO4
NPC169162	DPLWUTYEBRKBLI-UHFFFAOYSA-N	n.a.	n.a.	15818599	422.17	-2.603	3.134	5.935	6.0	4.0	111.13	5.0	3.0	InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(28)23(15)29)18-12-31-25-17(8-6-14(3)4)19(26)11-20(27)22(25)24(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3	DPLWUTYEBRKBLI-UHFFFAOYSA-N	CC(=CCc1cc(cc(c1O)O)c1coc2c(CC=C(C)C)c(cc(c2c1=O)O)O)C
NPC169171	ASLBIZLCWCSZGR-LJQANCHMSA-N	n.a.	n.a.	n.a.	440.18	-4.012	3.269	5.217	7.0	2.0	98.36	5.0	4.0	InChI=1S/C25H28O7/c1-12(2)7-8-13-20-16(11-18(29-5)24(13)30-6)31-17-10-15-14(22(26)21(17)23(20)27)9-19(32-15)25(3,4)28/h7,10-11,19,26,28H,8-9H2,1-6H3/t19-/m1/s1	ASLBIZLCWCSZGR-LJQANCHMSA-N	CC(=CCc1c2c(cc(c1OC)OC)oc1cc3c(C[C@H](C(C)(C)O)O3)c(c1c2=O)O)C
NPC169177	FQNSBAJAEUVMAS-SNLVVRNGSA-N	n.a.	n.a.	n.a.	382.18	-4.468	3.549	4.051	5.0	1.0	72.83	16.0	0.0	InChI=1S/C20H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-19(22)24-17-18(16-21)25-20(23)14-15-26-2/h3-4,10-15,18,21H,5-9,16-17H2,1-2H3/b4-3+,11-10+,13-12-,15-14+/t18-/m1/s1	FQNSBAJAEUVMAS-SNLVVRNGSA-N	C/C=C/CCCCC/C=C/C=C\C(=O)OC[C@@H](CO)OC(=O)/C=C/SC
NPC169188	KCGWRMZNGGOXKP-DVNJQKDJSA-N	n.a.	n.a.	101707482	1326.41	-2.303	-0.0	0.235	34.0	15.0	510.18	29.0	8.0	InChI=1S/C59H74O34/c1-25(63)81-22-36-42(70)50(88-55-47(75)45(73)40(68)33(19-60)84-55)49(77)57(86-36)89-51-43(71)37(23-82-38(66)15-11-26-9-13-29(64)31(17-26)79-2)87-58(52(51)90-56-48(76)46(74)41(69)34(20-61)85-56)93-59(24-83-39(67)16-12-27-10-14-30(65)32(18-27)80-3)53(44(72)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-62,64-65,68-77H,19-24H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,37-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+,52-,53+,55+,56+,57+,58-,59+/m1/s1	KCGWRMZNGGOXKP-DVNJQKDJSA-N	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@@]1(COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H](CO)O1)O)OC(=O)c1ccccc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC16920	QBILRDAMJUPXCX-AGAUEGNUSA-N	n.a.	n.a.	441860	534.28	-3.38	1.471	1.718	9.0	5.0	149.82	4.0	6.0	InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1	QBILRDAMJUPXCX-AGAUEGNUSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C1=CC(=O)OC1)O)O
NPC169207	Norepinephrine	4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol	CHEMBL1437	439260	169.07	-2.835	-0.601	-1.09	4.0	5.0	86.71	2.0	1.0	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1	SFLSHLFXELFNJZ-QMMMGPOBSA-N	c1cc(c(cc1[C@H](CN)O)O)O
NPC169214	Arisantetralone B	(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one	CHEMBL1079353	13844291	342.15	-4.224	3.211	3.123	5.0	2.0	75.99	3.0	3.0	InChI=1S/C20H22O5/c1-10-11(2)20(23)14-9-18(25-4)16(22)8-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1	WFNWOPFVZGRWFA-RMDKCXRXSA-N	C[C@@H]1[C@H](C)C(=O)c2cc(c(cc2[C@H]1c1ccc(c(c1)OC)O)O)OC
NPC16922	(1S,4Ar,5S)-5-(2-Furan-3-Yl-Ethyl)-1,4A-Dimethyl-6-Methylene-Decahydro-Naphthalene-1-Carboxylic Acid Methyl Ester	methyl (1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate	CHEMBL90212	10664197	330.22	-4.408	4.341	4.519	3.0	0.0	39.44	5.0	3.0	InChI=1S/C21H30O3/c1-15-6-9-18-20(2,11-5-12-21(18,3)19(22)23-4)17(15)8-7-16-10-13-24-14-16/h10,13-14,17-18H,1,5-9,11-12H2,2-4H3/t17-,18?,20+,21-/m0/s1	DCZZBGIVZGGJDO-BZLGROGESA-N	COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1cocc1)C
NPC169222	Cinnamic Aldehyde	(Z)-3-phenylprop-2-enal	CHEMBL2289233	6428995	132.06	-2.164	1.812	2.117	1.0	0.0	17.07	2.0	1.0	InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-	KJPRLNWUNMBNBZ-DAXSKMNVSA-N	c1ccc(cc1)/C=C\C=O
NPC169230	DBOVHQOUSDWAPQ-WTONXPSSSA-N	n.a.	n.a.	115149	586.17	-3.794	2.001	2.704	13.0	6.0	201.67	8.0	5.0	InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1	DBOVHQOUSDWAPQ-WTONXPSSSA-N	C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)c1c(cc(cc1O)O)c1cccc(c1)O
NPC169232	QFIKHFIONONHSR-OTHHFONVSA-N	n.a.	n.a.	76764466	320.13	-2.792	1.029	1.261	6.0	1.0	89.9	2.0	3.0	InChI=1S/C17H20O6/c1-7-5-12(22-10(4)18)13-9(3)16(20)23-15(13)17(21)8(2)6-11(19)14(7)17/h6,9,12-13,15,21H,5H2,1-4H3/t9-,12-,13+,15-,17+/m0/s1	QFIKHFIONONHSR-OTHHFONVSA-N	CC1=C2C(=O)C=C(C)[C@@]2([C@@H]2[C@H]([C@H](C)C(=O)O2)[C@H](C1)OC(=O)C)O
NPC169235	YELMLJGVAMYPML-RCOVLWMOSA-N	n.a.	n.a.	11390294	216.11	-0.13	-2.821	-3.004	6.0	2.0	89.46	3.0	1.0	InChI=1S/C9H16N2O4/c1-11(2,3)5-9(8(14)15)4-6(12)7(13)10-9/h6,12H,4-5H2,1-3H3,(H-,10,13,14,15)/t6-,9-/m0/s1	YELMLJGVAMYPML-RCOVLWMOSA-N	C[N+](C)(C)C[C@@]1(C[C@@H](C(=N1)O)O)C(=O)[O-]
NPC169237	HBTHUBMUAHAWBC-QNIGDANOSA-N	n.a.	n.a.	179370	220.18	-4.187	4.083	4.121	1.0	0.0	17.07	1.0	2.0	InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15?/m0/s1	HBTHUBMUAHAWBC-QNIGDANOSA-N	CC(C)[C@@H]1CC[C@H](C)C21CC=C(C)C(=O)C2
NPC169248	(2S)-Naringenin-5-O-Beta-D-Glucopyranoside	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one	CHEMBL2152490	15559669	434.12	-3.784	0.063	-0.267	10.0	6.0	166.14	4.0	4.0	InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13-,16+,18+,19-,20+,21+/m0/s1	MFQIWHVVFBCURA-ITSUVCJSSA-N	c1cc(ccc1[C@@H]1CC(=O)c2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O1)O
NPC169250	Licoagrochalcone A	(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one	CHEMBL229885	11099375	324.14	-3.6	3.66	4.591	4.0	3.0	77.76	5.0	2.0	InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+	TVUGLERLRIQATC-BJMVGYQFSA-N	CC(=CCc1cc(ccc1O)/C=C/C(=O)c1ccc(cc1O)O)C
NPC169265	NWJNNRWDONVYAY-NJOYQYAKSA-N	n.a.	n.a.	5320143	394.2	-3.2	0.916	0.909	7.0	3.0	113.29	1.0	4.0	InChI=1S/C21H30O7/c1-9-6-11(27-5)17(24)19(2)10(9)7-13-20(3)12(8-14(22)28-13)21(4,26)18(25)15(23)16(19)20/h6,9-10,12-14,16,18,22,25-26H,7-8H2,1-5H3/t9?,10?,12-,13-,14+,16?,18-,19+,20-,21+/m1/s1	NWJNNRWDONVYAY-NJOYQYAKSA-N	CC1C=C(C(=O)[C@@]2(C)C1C[C@@H]1[C@@]3(C)[C@@H](C[C@@H](O)O1)[C@@](C)([C@@H](C(=O)C23)O)O)OC
NPC169270	Forrestin B	n.a.	CHEMBL513345	44577281	452.24	-3.596	1.267	1.559	8.0	4.0	133.52	4.0	4.0	InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1	PMZZXCPKAICNIA-XGNFGCHASA-N	CC(=O)O[C@H]1[C@H](O)[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@@]31C[C@H](C(=C)[C@H]3O)C[C@@H]2O)C)O
NPC169275	Labda-8(17),12-Diene-15,16-Dial	(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedial	CHEMBL112830	11077520	302.22	-4.347	3.843	4.23	2.0	0.0	34.14	5.0	2.0	InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+/t17-,18-,20+/m0/s1	TZCSIFOYBLPUIF-OQONWLFBSA-N	C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC=O)/C=O
NPC169300	XUOAZZCHOKUHCF-URIJRVMESA-N	n.a.	n.a.	n.a.	552.22	-3.607	0.298	0.928	12.0	4.0	182.19	6.0	5.0	InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17-,18-,19-,20+,21+,22-,25+,26+,27-/m0/s1	XUOAZZCHOKUHCF-URIJRVMESA-N	C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@H]1C[C@@H]([C@@]1(C)C(=C[C@@H](C[C@@H]21)O)C(=O)OC)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O
NPC169303	QRMPRVXWPCLVNI-XIQJJJERSA-N	n.a.	n.a.	160771	236.18	-4.087	3.409	3.573	2.0	1.0	29.46	1.0	3.0	InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1	QRMPRVXWPCLVNI-XIQJJJERSA-N	CC(C)[C@@H]1CC23[C@@H](C)CC[C@H]2C(=C)C[C@]1(O)O3
NPC169307	OIVKKFMREWGHJM-KHQCWPNPSA-N	n.a.	n.a.	101366730	287.12	-2.747	1.637	1.148	5.0	1.0	48.95	0.0	6.0	InChI=1S/C16H17NO4/c1-2-13-16(3-4-17-13)9-6-12-11(18-7-19-12)5-8(9)15-20-10(1)14(16)21-15/h5-6,10,13-15,17H,1-4,7H2/t10-,13-,14-,15?,16+/m1/s1	OIVKKFMREWGHJM-KHQCWPNPSA-N	C1C[C@@H]2[C@]3(CCN2)c2cc4c(cc2C2O[C@H]1[C@H]3O2)OCO4
NPC169318	NDHJXXLIRWAMEN-UHFFFAOYSA-N	n.a.	n.a.	3084765	772.19	-3.964	0.247	0.99	19.0	11.0	315.96	11.0	6.0	InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3	NDHJXXLIRWAMEN-UHFFFAOYSA-N	CC(c1cncc2c1cc1-c3c(CCn1c2=O)c1ccccc1[nH]3)O
NPC169335	LFGMPZUAVBUIDP-FMBAYFKISA-N	n.a.	n.a.	12114128	454.34	-5.372	4.628	5.248	3.0	0.0	43.37	0.0	6.0	InChI=1S/C30H46O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-21H,8-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29+,30-/m0/s1	LFGMPZUAVBUIDP-FMBAYFKISA-N	CC1(C)CC[C@@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3=O)[C@@H]2C1
NPC169336	HWYJCPANXFVVGH-MFKWGIFDSA-N	n.a.	n.a.	101675265	320.24	-4.036	3.282	3.296	3.0	2.0	53.6	4.0	3.0	InChI=1S/C20H32O3/c1-18(14-21)9-4-10-19(2)16(18)7-11-20(3,22)17(19)6-5-15-8-12-23-13-15/h8,12-13,16-17,21-22H,4-7,9-11,14H2,1-3H3/t16-,17+,18+,19-,20+/m0/s1	HWYJCPANXFVVGH-MFKWGIFDSA-N	C[C@@]1(CCC[C@@]2(C)[C@H]1CC[C@](C)([C@@H]2CCc1ccoc1)O)CO
NPC169347	QHRGJMIMHCLHRG-ZSELIEHESA-J	n.a.	n.a.	45266599	929.15	-1.462	-1.187	-2.696	26.0	10.0	398.5	24.0	4.0	InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1	QHRGJMIMHCLHRG-ZSELIEHESA-J	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)[C@H](C(=NCCC(=NCCSC(=O)/C=C/c1ccc(c(c1)[O-])[O-])[O-])[O-])O
NPC16935	Ebenfuran I	4-(5-hydroxy-6-methoxy-1-benzofuran-2-yl)benzene-1,3-diol	CHEMBL523477	10265236	272.07	-3.613	2.92	3.37	5.0	3.0	83.06	2.0	3.0	InChI=1S/C15H12O5/c1-19-15-7-13-8(4-12(15)18)5-14(20-13)10-3-2-9(16)6-11(10)17/h2-7,16-18H,1H3	KJOUKFLQGCLIOG-UHFFFAOYSA-N	COc1cc2c(cc1O)cc(c1ccc(cc1O)O)o2
NPC169368	PPXXPCVCAHJUQP-SOLBZPMBSA-N	n.a.	n.a.	n.a.	262.23	-4.217	4.1	5.143	1.0	0.0	17.07	3.0	2.0	InChI=1S/C18H30O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h7,15-16H,6,8-12H2,1-5H3/t15-,16+,18-/m1/s1	PPXXPCVCAHJUQP-SOLBZPMBSA-N	CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=O)C
NPC169375	Holanamine	n.a.	CHEMBL2262648	76308534	325.2	-4.398	2.736	3.088	3.0	1.0	49.66	0.0	5.0	InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,11-12,15-19,24H,3-6,10H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1	IRJULQGCGHNQDS-RSOCUBRASA-N	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](N=C2)C)C
NPC169387	DESORMZUMYIKSG-AWEZNQCLSA-N	n.a.	CHEMBL468974	133161	353.13	-4.618	2.844	2.609	6.0	0.0	57.23	2.0	5.0	InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3/t14-/m0/s1	DESORMZUMYIKSG-AWEZNQCLSA-N	COc1ccc2C[C@H]3c4cc5c(cc4CCN3C(=O)c2c1OC)OCO5
NPC169392	FFLGORGANMRISQ-SJSKENPGSA-N	n.a.	n.a.	12070151	432.4	-6.263	6.682	7.505	2.0	2.0	40.46	6.0	4.0	InChI=1S/C29H52O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-27,30-31H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29-/m1/s1	FFLGORGANMRISQ-SJSKENPGSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)C(C)C
NPC169393	WWDOVTHLTQFGOZ-WAYWQWQTSA-N	n.a.	n.a.	5362794	184.18	-3.195	3.165	3.373	1.0	1.0	20.23	9.0	0.0	InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,13H,2-4,7-12H2,1H3/b6-5-	WWDOVTHLTQFGOZ-WAYWQWQTSA-N	CCCC/C=C\CCCCCCO
NPC169398	Ligstroside	methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate	CHEMBL1086877	14136859	524.19	-1.642	0.868	0.837	12.0	5.0	181.44	11.0	3.0	InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1	GMQXOLRKJQWPNB-MVVLSVRYSA-N	C/C=C/1\[C@H](CC(=O)OCCc2ccc(cc2)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC169401	WAQCRPPEESZBBB-UQEOTAJBSA-N	n.a.	n.a.	n.a.	550.35	-4.466	4.306	4.113	8.0	4.0	125.68	8.0	5.0	InChI=1S/C31H50O8/c1-17(5-10-25(33)37-4)21-8-9-22-20-7-6-18-15-19(11-13-30(18,2)23(20)12-14-31(21,22)3)38-29-28(36)27(35)26(34)24(16-32)39-29/h6,17,19-24,26-29,32,34-36H,5,7-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24-,26-,27+,28-,29-,30+,31-/m1/s1	WAQCRPPEESZBBB-UQEOTAJBSA-N	C[C@H](CCC(=O)OC)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC169402	Clauszoline C	methyl 2,7-dimethoxy-9H-carbazole-3-carboxylate	CHEMBL1927324	5315952	285.1	-5.509	3.564	3.434	5.0	1.0	60.55	4.0	3.0	InChI=1S/C16H15NO4/c1-19-9-4-5-10-11-7-12(16(18)21-3)15(20-2)8-14(11)17-13(10)6-9/h4-8,17H,1-3H3	BWOCIAHZUOFDLV-UHFFFAOYSA-N	COc1ccc2c(c1)[nH]c1c2cc(c(c1)OC)C(=O)OC
NPC169405	QPJPDAWUDLZIDJ-GGUZZNHZSA-N	n.a.	n.a.	5318744	342.15	-3.722	2.144	2.472	5.0	1.0	72.83	5.0	3.0	InChI=1S/C20H22O5/c1-5-6-13-10-20(25-4)11(2)16(17(18(13)22)19(20)23)12-7-8-14(21)15(9-12)24-3/h5,7-11,16-17,21H,1,6H2,2-4H3/t11-,16?,17?,20?/m1/s1	QPJPDAWUDLZIDJ-GGUZZNHZSA-N	C=CCC1=CC2([C@H](C)C(c3ccc(c(c3)OC)O)C(C1=O)C2=O)OC
NPC169407	AGCLYKVLFZSTJI-UHFFFAOYSA-N	n.a.	n.a.	5318368	328.09	-4.604	2.757	3.482	6.0	1.0	78.13	4.0	3.0	InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(22-2)9-15(23-3)17(20)18(16)24-13/h4-9,20H,1-3H3	AGCLYKVLFZSTJI-UHFFFAOYSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)O)OC)OC
NPC169412	WEIMWHWCTJBFGS-UHFFFAOYSA-N	n.a.	n.a.	10253972	138.1	-1.446	1.396	1.685	1.0	0.0	17.07	1.0	1.0	InChI=1S/C25H30N4O5/c30-18-29-21-11-5-4-10-20(21)22(31)12-15-28-25(34)17-24(33)27-14-7-6-13-26-23(32)16-19-8-2-1-3-9-19/h1-5,8-11,18H,6-7,12-17H2,(H,26,32)(H,27,33)(H,28,34)(H,29,30)	WEIMWHWCTJBFGS-UHFFFAOYSA-N	c1ccc(cc1)CC(=NCCCCN=C(CC(=NCCC(=O)c1ccccc1N=CO)O)O)O
NPC169418	SNRRJYWOCWXKHG-CBBWQLFWSA-N	n.a.	n.a.	n.a.	222.2	-3.89	4.136	4.205	1.0	1.0	20.23	3.0	1.0	InChI=1S/C15H26O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,11-14,16H,1-2,8-9H2,3-6H3/t12-,13+,14+,15-/m1/s1	SNRRJYWOCWXKHG-CBBWQLFWSA-N	C=C[C@]1(C)C[C@@H]([C@H](C[C@H]1C(C)C)C(=C)C)O
NPC16943	KZJWDPNRJALLNS-KHFGOMEOSA-N	n.a.	n.a.	n.a.	414.39	-6.972	6.875	7.923	1.0	1.0	20.23	6.0	4.0	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24-,25+,26-,27+,28+,29-/m1/s1	KZJWDPNRJALLNS-KHFGOMEOSA-N	CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C
NPC169433	Benzo[F]Quinoline	benzo[f]quinoline	CHEMBL1565107	6796	179.07	-4.227	3.121	3.292	1.0	0.0	12.89	0.0	3.0	InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H	HCAUQPZEWLULFJ-UHFFFAOYSA-N	c1ccc2c(c1)ccc1c2cccn1
NPC169436	MMKISCPENFIVKI-JVEYIQHJSA-N	n.a.	n.a.	71665531	250.16	-3.748	1.56	3.007	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H22O3/c1-9-5-4-6-14(3)8-12-15(17,7-11(9)14)10(2)13(16)18-12/h7,9-10,12,17H,4-6,8H2,1-3H3/t9-,10+,12+,14+,15-/m0/s1	MMKISCPENFIVKI-JVEYIQHJSA-N	C[C@H]1CCC[C@]2(C)C[C@@H]3[C@](C=C12)([C@H](C)C(=O)O3)O
NPC169439	VOPHEWADGISOHQ-CQPIXSEISA-N	n.a.	n.a.	23304338	416.24	-2.529	1.393	0.251	8.0	6.0	139.84	5.0	4.0	InChI=1S/C21H36O8/c1-10-5-6-21(27,11-3-4-12-15(14(10)11)20(12,2)8-23)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21-/m1/s1	VOPHEWADGISOHQ-CQPIXSEISA-N	C[C@@H]1CC[C@@](CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](CO)O2)O)O)O)([C@@H]2CC[C@@H]3[C@H]([C@H]12)[C@@]3(C)CO)O
NPC169454	GPDJGLOROGNHJD-UHFFFAOYSA-N	n.a.	n.a.	9816931	272.07	-3.327	2.127	2.538	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H12O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-5,7,11,17-19H,6H2	GPDJGLOROGNHJD-UHFFFAOYSA-N	c1ccc(cc1)C1CC(=O)c2c(cc(c(c2O)O)O)O1
NPC169456	WYFYRQBBNVSDHV-CDEOHPBMSA-N	n.a.	n.a.	10323025	472.36	-4.416	4.439	5.383	4.0	2.0	66.76	1.0	5.0	InChI=1S/C22H29NO9S/c1-6-27-22(33)23-11-16-7-9-17(10-8-16)32-21-20(31-15(5)26)19(30-14(4)25)18(12(2)28-21)29-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,33)/t12-,18-,19+,20+,21-/m0/s1	WYFYRQBBNVSDHV-CDEOHPBMSA-N	CCOC(=NCc1ccc(cc1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)C)OC(=O)C)OC(=O)C)S
NPC169468	6S,9R-Roseoside	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one	CHEMBL482383	9930064	386.19	-1.905	-0.052	0.382	8.0	5.0	136.68	5.0	2.0	InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1	SWYRVCGNMNAFEK-MHXFFUGFSA-N	OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
NPC16947	3-(2-Carboxyethyldisulfanyl)Propanoic Acid	3-(2-carboxyethyldisulfanyl)propanoic acid	CHEMBL338743	95116	210.0	-2.125	3.757	0.3	4.0	2.0	74.6	7.0	0.0	InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)	YCLSOMLVSHPPFV-UHFFFAOYSA-N	C(CSSCCC(=O)O)C(=O)O
NPC169471	Mulberrofuran C	[(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone	CHEMBL378806	157143	580.17	-4.136	3.282	5.855	9.0	7.0	171.82	5.0	6.0	InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1	WTGKDESIYCVAOP-UNTHUGQZSA-N	CC1=C[C@H]([C@H]([C@@H](C1)c1ccc(cc1O)O)C(=O)c1ccc(cc1O)O)c1c(cc(cc1O)c1cc2ccc(cc2o1)O)O
NPC169474	Bussealin A	3-[3-(3,5-dihydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol	CHEMBL1631144	50900234	320.13	-3.035	2.647	2.487	6.0	4.0	99.38	6.0	2.0	InChI=1S/C17H20O6/c1-22-14-7-6-11(15(20)16(14)21)5-3-4-10-8-12(18)17(23-2)13(19)9-10/h6-9,18-21H,3-5H2,1-2H3	RBSLQVRZZJZYDP-UHFFFAOYSA-N	COc1c(O)cc(cc1O)CCCc1ccc(c(c1O)O)OC
NPC169479	1,3,7-Trihydroxyxanthone	1,3,7-trihydroxyxanthen-9-one	CHEMBL361025	5281635	244.04	-3.433	2.417	2.303	5.0	3.0	90.9	0.0	3.0	InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H	JJUNZBRHHGLJQW-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O
NPC169485	[(1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (2R)-3-Hydroxy-2-Phenylpropanoate	[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate	CHEMBL1379091	637577	289.17	-2.038	0.78	1.542	4.0	1.0	49.77	5.0	3.0	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16-/m0/s1	RKUNBYITZUJHSG-QXULXFAOSA-N	C[NH+]1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](CO)c1ccccc1
NPC169493	RFENQHCDYDELRG-ZTVLJAPWSA-N	n.a.	n.a.	n.a.	445.32	-3.631	2.945	3.073	5.0	4.0	81.95	1.0	6.0	InChI=1S/C27H43NO4/c1-15-24-22(32-27(15)9-6-16(14-29)13-28-27)11-21-19-5-4-17-10-18(30)7-8-25(17,2)20(19)12-23(31)26(21,24)3/h4,15-16,18-24,28-31H,5-14H2,1-3H3/t15-,16+,18-,19+,20-,21+,22-,23+,24-,25-,26+,27+/m0/s1	RFENQHCDYDELRG-ZTVLJAPWSA-N	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4C[C@H]([C@]23C)O)O)O[C@@]21CC[C@H](CN2)CO
NPC169497	BPDZJMCTHRVRNC-HRAGAMGESA-N	n.a.	n.a.	101863231	458.41	-5.936	5.743	6.623	2.0	2.0	40.46	5.0	4.0	InChI=1S/C31H54O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22+,23-,24-,25+,26-,28-,29+,30+,31+/m0/s1	BPDZJMCTHRVRNC-HRAGAMGESA-N	C=C(C)[C@@H](C)CC[C@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O)O
NPC169498	WWZMXEIBZCEIFB-JLNQTMMISA-N	n.a.	n.a.	9916705	598.26	-4.975	4.663	4.634	8.0	2.0	111.52	8.0	7.0	InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28?,29?,32?,33-,34?,35?,36?/m1/s1	WWZMXEIBZCEIFB-JLNQTMMISA-N	C=C(C)C12C[C@@H](C)C34C(C=C(C[C@]5(C3C=C(C)C5=O)O)COC(=O)Cc3ccc(cc3)O)C1OC(Cc1ccccc1)(O2)O4
NPC169499	WPWMAIDTZPLUGB-IUCAKERBSA-N	n.a.	n.a.	10511762	186.13	-2.287	2.564	2.514	3.0	1.0	46.53	5.0	1.0	InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3/t8-,9-/m0/s1	WPWMAIDTZPLUGB-IUCAKERBSA-N	CCCCC[C@@H]([C@@H]1CCC(=O)O1)O
NPC16951	YJJBUEGIDIRJAO-FVKOFBSCSA-N	n.a.	n.a.	n.a.	485.35	-4.892	4.317	5.12	5.0	2.0	79.12	4.0	5.0	InChI=1S/C30H47NO4/c1-17-7-10-24(31-16-17)18(2)25-26(35-19(3)32)27(34)30(6)23-9-8-20-15-21(33)11-13-28(20,4)22(23)12-14-29(25,30)5/h8,17-18,21-23,25-27,33-34H,7,9-16H2,1-6H3/t17-,18-,21+,22+,23-,25+,26+,27-,28+,29-,30-/m1/s1	YJJBUEGIDIRJAO-FVKOFBSCSA-N	C[C@@H]1CCC(=NC1)[C@@H](C)[C@H]1[C@@H]([C@H]([C@@]2(C)[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)OC(=O)C
NPC169510	(8S,9R)-9-Hydroxy-8-[2-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxypropan-2-Yl]-8,9-Dihydrofuro[2,3-H]Chromen-2-One	(8S,9R)-9-hydroxy-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one	CHEMBL1335374	15945058	424.14	-3.209	0.063	-0.408	10.0	5.0	159.05	4.0	4.0	InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10?,13?,14-,15?,16?,18+,19?/m1/s1	ALEQYOXVXJKFOM-MKKAWSSWSA-N	OCC1OC(OC([C@H]2Oc3c([C@H]2O)c2oc(=O)ccc2cc3)(C)C)C(C(C1O)O)O
NPC169511	3-{2-Hydroxy-12-[5'-(1-Hydroxy-Decyl)-Octahydro-[2,2']Bifuranyl-5-Yl]-Dodecyl}-5-Methyl-5H-Furan-2-One	(2S)-4-[(2S)-2-hydroxy-12-[(2R,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one	CHEMBL321383	10483312	578.45	-6.056	5.184	9.466	6.0	3.0	92.29	23.0	3.0	InChI=1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33+,34+/m0/s1	XCXFDOLZQKIYBP-RBJVUHLPSA-N	CCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H]1CC[C@H](O1)CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O
NPC169516	FZKIFWZDWHZTMM-UHFFFAOYSA-N	n.a.	n.a.	n.a.	354.15	-3.272	3.732	4.417	5.0	3.0	79.15	4.0	3.0	InChI=1S/C21H22O5/c1-12(2)4-5-17-19(24)10-20-18(21(17)25-3)8-14(11-26-20)13-6-15(22)9-16(23)7-13/h4,6-10,22-24H,5,11H2,1-3H3	FZKIFWZDWHZTMM-UHFFFAOYSA-N	CC(=CCc1c(cc2c(C=C(CO2)c2cc(cc(c2)O)O)c1OC)O)C
NPC16952	HRDGAIGDKJXHIU-UHFFFAOYSA-N	n.a.	n.a.	33740	214.23	-5.338	4.166	5.581	1.0	1.0	20.23	11.0	0.0	InChI=1S/C14H30O/c1-3-5-6-7-8-9-10-11-13-14(15)12-4-2/h14-15H,3-13H2,1-2H3	HRDGAIGDKJXHIU-UHFFFAOYSA-N	CCCCCCCCCCC(CCC)O
NPC169522	REJANJUFGSPZDW-ZTWYFUSESA-N	n.a.	n.a.	53483752	564.37	-4.199	2.992	3.372	8.0	5.0	136.68	8.0	5.0	InChI=1S/C32H52O8/c1-18(16-39-29-28(37)27(36)24(34)17-40-29)5-10-26(35)32(4,38)25-9-8-22-21-7-6-19-15-20(33)11-13-30(19,2)23(21)12-14-31(22,25)3/h15,18,21-29,34-38H,5-14,16-17H2,1-4H3/t18-,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32+/m0/s1	REJANJUFGSPZDW-ZTWYFUSESA-N	C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)O)CO[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O
NPC169526	QXCOFYWOWZJFEA-RILYHVQISA-N	n.a.	n.a.	n.a.	460.21	-4.241	2.102	2.304	8.0	1.0	104.43	8.0	3.0	InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24+,25+/m0/s1	QXCOFYWOWZJFEA-RILYHVQISA-N	CC[C@@H]1[C@]2(C)[C@H]([C@@](C)([C@H]([C@H](/C=C/C=C/C=C/c3c(C)c(cc(=O)o3)OC)O2)O)O1)OC(=O)C
NPC169529	QSXNOUPYXMWUKT-GIANBAGCSA-N	n.a.	n.a.	n.a.	332.2	-4.242	3.851	3.689	4.0	1.0	59.67	3.0	3.0	InChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6-/t13-,14+,15+,18+,20+/m0/s1	QSXNOUPYXMWUKT-GIANBAGCSA-N	C/C=C(/C)\C(=O)O[C@@H]1c2c(C)coc2C[C@H]2CC[C@H]([C@H](C)[C@@]12C)O
NPC16953	ORDAZKGHSNRHTD-VQTJNVASSA-N	n.a.	n.a.	184223	394.14	-4.907	3.99	4.58	6.0	0.0	63.22	2.0	5.0	InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m0/s1	ORDAZKGHSNRHTD-VQTJNVASSA-N	CC1(C)C=Cc2c(ccc3C(=O)[C@@H]4c5cc(c(cc5OC[C@@H]4Oc23)OC)OC)O1
NPC169535	RIGGEAZDTKMXSI-MEBVTJQTSA-N	n.a.	n.a.	6439873	536.37	-3.435	2.915	3.159	7.0	5.0	119.61	5.0	4.0	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1	RIGGEAZDTKMXSI-MEBVTJQTSA-N	CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)O
NPC169544	QCPZTWAULZJVIK-YGPPJHJASA-N	n.a.	n.a.	n.a.	538.17	-2.364	0.076	0.895	13.0	7.0	212.67	8.0	4.0	InChI=1S/C25H30O13/c1-25(34)16(27)8-13-14(22(32)33)9-36-23(18(13)25)38-24-21(31)20(30)19(29)15(37-24)10-35-17(28)7-4-11-2-5-12(26)6-3-11/h2-7,9,13,15-16,18-21,23-24,26-27,29-31,34H,8,10H2,1H3,(H,32,33)/b7-4+/t13-,15-,16+,18-,19-,20+,21-,23+,24+,25+/m1/s1	QCPZTWAULZJVIK-YGPPJHJASA-N	C[C@@]1([C@H](C[C@@H]2C(=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c2ccc(cc2)O)O1)O)O)O)C(=O)O)O)O
NPC16956	JSYXVZUBVBFHGI-GQWLDOHISA-N	n.a.	n.a.	21632854	346.21	-4.024	3.238	4.271	4.0	2.0	66.76	3.0	3.0	InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,16(13)17(22)18(14)25-5)9-6-10-21(15,4)19(23)24/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,20+,21-/m1/s1	JSYXVZUBVBFHGI-GQWLDOHISA-N	CC(C)c1cc2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)c2c(c1OC)O
NPC169561	QAKYPUDKYKSDPU-PVMVRJIDSA-N	n.a.	n.a.	21580242	770.48	-3.568	3.701	3.213	13.0	8.0	207.99	7.0	7.0	InChI=1S/C41H70O13/c1-36(2)24-10-15-39(6)25(17-21(43)28-20(9-14-40(28,39)7)41(8)16-12-27(54-41)37(3,4)49)38(24,5)13-11-26(36)52-35-33(29(45)22(44)19-50-35)53-34-32(48)31(47)30(46)23(18-42)51-34/h20-35,42-49H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29-,30+,31-,32+,33+,34-,35-,38-,39+,40+,41-/m0/s1	QAKYPUDKYKSDPU-PVMVRJIDSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C[C@H]([C@@H]4[C@H](CC[C@@]34C)[C@]3(C)CC[C@@H](C(C)(C)O)O3)O)[C@@]2(C)CC[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC169575	Nobilin	[(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate	CHEMBL2380798	11953937	346.18	-3.002	2.53	1.957	5.0	1.0	72.83	3.0	2.0	InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1	QFINJHBXXJQKPB-YVRWQVCISA-N	C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
NPC169577	OKLIAPLLOUMEOG-TYKPCOJTSA-N	n.a.	n.a.	102153621	216.1	-1.625	0.817	0.515	5.0	2.0	68.15	1.0	3.0	InChI=1S/C10H16O5/c1-13-7-5-2-3-14-9-6(5)10(12,4-15-9)8(7)11/h5-9,11-12H,2-4H2,1H3/t5-,6-,7+,8-,9-,10-/m1/s1	OKLIAPLLOUMEOG-TYKPCOJTSA-N	CO[C@H]1[C@@H]2CCO[C@H]3[C@@H]2[C@](CO3)([C@@H]1O)O
NPC169591	Bavachinin A	(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL1551302	10337211	338.15	-4.987	3.724	4.989	4.0	1.0	55.76	4.0	3.0	InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1	VOCGSQHKPZSIKB-FQEVSTJZSA-N	CC(=CCc1cc2C(=O)C[C@@H](c3ccc(cc3)O)Oc2cc1OC)C
NPC169595	GMXMKSFJQLFOSO-MWRFHTASSA-N	n.a.	n.a.	11523033	344.16	-4.192	3.862	4.211	5.0	2.0	68.15	4.0	3.0	InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20+/m1/s1	GMXMKSFJQLFOSO-MWRFHTASSA-N	C[C@@H]1[C@@H](C)[C@@H](c2ccc(c(c2)OC)O)O[C@H]1c1ccc(c(c1)OC)O
NPC169597	VYFOAVADNIHPTR-UHFFFAOYSA-N	n.a.	n.a.	21439	123.07	-0.636	0.756	0.444	2.0	3.0	46.25	1.0	1.0	InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2	VYFOAVADNIHPTR-UHFFFAOYSA-N	c1ccc(c(c1)CO)N
NPC169600	NILVTWAPVHQVPS-UINJHVQLSA-N	n.a.	n.a.	22608831	346.21	-4.583	4.027	4.58	4.0	1.0	63.6	13.0	1.0	InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-16,23-24H,3-10H2,1-2H3/b13-11+,19-16-	NILVTWAPVHQVPS-UINJHVQLSA-N	CCCCCCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O
NPC169604	PHVBFZJZMMIZFE-GOTSBHOMSA-N	n.a.	n.a.	101702543	662.23	-7.367	3.847	6.258	11.0	1.0	108.39	5.0	10.0	InChI=1S/C38H34N2O9/c1-43-24-6-4-18-12-22-28-20(14-26(44-2)35(45-3)32(28)30(18)34(24)41)8-10-39(22)38(42)40-11-9-21-15-27-37(49-17-47-27)33-29(21)23(40)13-19-5-7-25-36(31(19)33)48-16-46-25/h4-7,14-15,22-23,41H,8-13,16-17H2,1-3H3/t22-,23-/m0/s1	PHVBFZJZMMIZFE-GOTSBHOMSA-N	COc1ccc2C[C@H]3c4c(CCN3C(=O)N3CCc5cc6c(c7-c8c(ccc9c8OCO9)C[C@H]3c57)OCO6)cc(c(c4-c2c1O)OC)OC
NPC169605	CZRRXJGGUKNLNR-SMEMBOTLSA-N	n.a.	CHEMBL504773	16099505	561.2	-4.749	3.088	3.095	10.0	1.0	112.99	8.0	6.0	InChI=1S/C31H31NO9/c1-17(33)40-28-23(29(34)32(2)3)24(18-9-7-6-8-10-18)31(19-11-13-20(36-4)14-12-19)30(28,35)25-21(41-31)15-22-26(27(25)37-5)39-16-38-22/h6-15,23-24,28,35H,16H2,1-5H3/t23-,24-,28-,30+,31+/m1/s1	CZRRXJGGUKNLNR-SMEMBOTLSA-N	CC(=O)O[C@@H]1[C@@H]([C@@H](c2ccccc2)[C@@]2(c3ccc(cc3)OC)[C@@]1(c1c(cc3c(c1OC)OCO3)O2)O)C(=O)N(C)C
NPC169615	AYIUAQYXUMWOJX-CIVAYQJQSA-N	n.a.	n.a.	100978846	780.43	-3.802	2.341	1.891	14.0	8.0	225.06	8.0	8.0	InChI=1S/C41H64O14/c1-19-6-7-23(52-34(19)50)20(2)28-21(44)14-39(5)26-9-8-25-37(3,18-43)27(10-11-40(25)17-41(26,40)13-12-38(28,39)4)54-36-33(29(46)22(45)16-51-36)55-35-32(49)31(48)30(47)24(15-42)53-35/h6-7,19-33,35-36,42-49H,8-18H2,1-5H3/t19?,20-,21-,22+,23+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,35+,36+,37+,38-,39+,40-,41+/m1/s1	AYIUAQYXUMWOJX-CIVAYQJQSA-N	CC1C=C[C@@H]([C@@H](C)[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(CO)[C@H](CC[C@]65C[C@@]46CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)OC1=O
NPC16962	MFGPOUKCANVBPW-PNKUKGHLSA-N	n.a.	n.a.	n.a.	474.37	-4.315	4.045	4.799	4.0	4.0	80.92	2.0	5.0	InChI=1S/C30H50O4/c1-25(2)11-13-30(18-32)14-12-28(5)19(20(30)15-25)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)9-10-29(23,28)6/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,26-,27-,28+,29+,30+/m0/s1	MFGPOUKCANVBPW-PNKUKGHLSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@H]5CC[C@@]34C)O)O)[C@@H]2C1)CO
NPC169631	HZLJOMXKSSFKNU-UHFFFAOYSA-N	n.a.	n.a.	3015448	410.41	-7.48	4.831	11.077	2.0	0.0	26.3	25.0	0.0	InChI=1S/C27H54O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-4-2/h3-26H2,1-2H3	HZLJOMXKSSFKNU-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC
NPC169638	BMWZKYUHNUEOJU-PNHGQMSBSA-N	n.a.	n.a.	11650425	656.32	-4.386	2.443	3.179	11.0	1.0	147.8	12.0	5.0	InChI=1S/C36H48O11/c1-10-18(2)33(41)47-32-30-31-34(6,17-44-30)26(45-20(4)37)15-27(46-21(5)38)35(31,7)25(14-28(40)42-9)36(32,8)29-19(3)23(13-24(29)39)22-11-12-43-16-22/h10-12,16,23-27,30-32,39H,13-15,17H2,1-9H3/b18-10+/t23-,24+,25-,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1	BMWZKYUHNUEOJU-PNHGQMSBSA-N	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](C)(CO2)[C@@H](C[C@@H]([C@]3(C)[C@@H](CC(=O)OC)[C@]1(C)C1=C(C)[C@@H](C[C@@H]1O)c1ccoc1)OC(=O)C)OC(=O)C
NPC169639	WDMOXLRWVGEXJV-UHFFFAOYSA-N	n.a.	n.a.	14862	156.15	-3.004	3.25	3.497	1.0	0.0	17.07	7.0	0.0	InChI=1S/C10H20O/c1-10(2)8-6-4-3-5-7-9-11/h9-10H,3-8H2,1-2H3	WDMOXLRWVGEXJV-UHFFFAOYSA-N	CC(C)CCCCCCC=O
NPC169645	Eryciboside F	[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate	CHEMBL1076769	46185077	696.19	-3.075	0.352	0.825	18.0	6.0	251.73	13.0	5.0	InChI=1S/C31H36O18/c1-40-15-8-14(9-16(41-2)20(15)33)28(38)45-11-31(39)12-46-30(27(31)37)44-10-18-21(34)22(35)23(36)29(47-18)49-25-17(42-3)7-13-5-6-19(32)48-24(13)26(25)43-4/h5-9,18,21-23,27,29-30,33-37,39H,10-12H2,1-4H3/t18-,21-,22+,23-,27+,29+,30-,31-/m1/s1	YIKMDUILDWUKKL-LJCQSLGBSA-N	COc1cc2ccc(=O)oc2c(c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)OC
NPC169649	HCFGMTANKHPFJU-PGTRWGDISA-N	n.a.	n.a.	101637222	450.31	-4.765	4.803	6.491	3.0	2.0	57.53	2.0	6.0	InChI=1S/C30H42O3/c1-15(2)20-22-21-17(26(33)30(22)12-11-29(16(3)4)14-19(29)30)13-18-27(5,6)9-8-10-28(18,7)23(21)25(32)24(20)31/h15-16,18-19,26,32-33H,8-14H2,1-7H3/t18-,19-,26+,28-,29+,30-/m0/s1	HCFGMTANKHPFJU-PGTRWGDISA-N	CC(C)C1=C2C3=C(C[C@H]4C(C)(C)CCC[C@]4(C)C3=C(C1=O)O)[C@H]([C@@]12CC[C@@]2(C[C@H]12)C(C)C)O
NPC169656	CMJFOBNRYRSQGE-SECBINFHSA-N	n.a.	n.a.	n.a.	282.1	-2.865	1.313	1.348	5.0	1.0	72.31	3.0	3.0	InChI=1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3/t9-/m1/s1	CMJFOBNRYRSQGE-SECBINFHSA-N	C[C@H](c1cccc2c1nc1cccc(c1n2)C(=O)OC)O
NPC16967	14-Deoxy-11,12-Didehydro-15-Isopropylideneandrographolide	3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-propan-2-ylidenefuran-2-one	CHEMBL205812	637300	372.23	-4.377	3.759	3.928	4.0	3.0	73.83	4.0	3.0	InChI=1S/C23H32O4/c1-14(2)18-12-16(21(26)27-18)7-8-17-15(3)6-9-19-22(17,4)11-10-20(25)23(19,5)13-24/h7-8,12,17,19-20,24-25H,3,6,9-11,13H2,1-2,4-5H3/b8-7+/t17-,19+,20-,22+,23+/m1/s1	NOBUCQWGEOIPGK-ZCDHJCLFSA-N	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CC(=C(C)C)OC1=O)C
NPC169678	CKKOODSCBNQUMD-JXZAGHGESA-N	n.a.	n.a.	n.a.	1078.59	-2.976	2.322	1.914	22.0	14.0	357.06	16.0	8.0	InChI=1S/C53H90O22/c1-24(2)9-8-15-52(7,75-47-43(67)39(63)37(61)30(72-47)22-69-45-41(65)34(58)27(57)21-68-45)26-12-16-50(5)25(26)10-11-32-51(50,6)17-13-31-49(3,4)33(14-18-53(31,32)23-56)73-48-44(40(64)36(60)29(20-55)71-48)74-46-42(66)38(62)35(59)28(19-54)70-46/h9,25-48,54-67H,8,10-23H2,1-7H3/t25-,26+,27+,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48-,50+,51+,52-,53-/m0/s1	CKKOODSCBNQUMD-JXZAGHGESA-N	CC(=CCC[C@@](C)([C@@H]1CC[C@]2(C)[C@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@@]12CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](CO[C@H]2[C@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)C
NPC16968	MHQNSWVXEZWTNS-SNVBAGLBSA-N	n.a.	n.a.	n.a.	842.29	-2.786	4.648	7.578	13.0	4.0	187.51	20.0	6.0	InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)22-18-14(16(13)19)10(2)8-21-18/h3-7,10H,8H2,1-2H3/t10-/m1/s1	MHQNSWVXEZWTNS-SNVBAGLBSA-N	Cc1cccc2c1ccc1c2c(=O)oc2c([C@H](C)CO2)c1=O
NPC169682	Radulifolin B	(3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one	CHEMBL476890	10660084	276.14	-3.872	2.644	3.609	4.0	1.0	55.76	1.0	3.0	InChI=1S/C16H20O4/c1-8-6-5-7-10-11(8)9(2)12-14(13(10)19-4)20-15(17)16(12,3)18/h8,18H,5-7H2,1-4H3/t8-,16-/m0/s1	FCMSAPXDFYCBGJ-PWJLMRLQSA-N	COc1c2CCC[C@@H](c2c(c2c1OC(=O)[C@@]2(C)O)C)C
NPC169707	ODLSRDICGYLIRN-UXIGCNINSA-N	n.a.	n.a.	11356850	238.19	-2.841	2.067	2.575	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15-/m1/s1	ODLSRDICGYLIRN-UXIGCNINSA-N	CC1=C2C[C@@H](CC[C@@]2(C)[C@@H](CC1)O)C(C)(C)O
NPC169714	QRCWKBAFKDYSFR-NRFANRHFSA-N	n.a.	n.a.	n.a.	153.08	-1.473	-0.318	-0.543	3.0	4.0	66.48	2.0	1.0	InChI=1S/C21H17NO6/c1-22-19-12-7-15-14(26-8-27-15)5-10(12)6-16(24-2)17(19)11-3-4-13-20(28-9-25-13)18(11)21(22)23/h3-7,21,23H,8-9H2,1-2H3/t21-/m0/s1	QRCWKBAFKDYSFR-NRFANRHFSA-N	CN1c2c3cc4c(cc3cc(c2-c2ccc3c(c2[C@@H]1O)OCO3)OC)OCO4
NPC169718	FMBUMRDTMFABLR-YXCAZYCUSA-N	n.a.	n.a.	n.a.	178.04	-3.409	0.783	0.31	5.0	3.0	85.95	0.0	2.0	InChI=1S/C35H52O12/c1-17-28(36)24(39-5)14-26(43-17)47-30-18(2)44-33(29(37)31(30)40-6)45-21-11-12-34(3)20(13-21)8-9-22-23(34)10-7-19-15-41-35(4)27(19)25(16-42-35)46-32(22)38/h8,15,17-18,21-31,33,36-37H,7,9-14,16H2,1-6H3/t17-,18+,21-,22+,23+,24-,25+,26-,27-,28-,29+,30+,31+,33-,34-,35-/m0/s1	FMBUMRDTMFABLR-YXCAZYCUSA-N	C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1OC)O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CCC2=CO[C@]4(C)[C@@H]2[C@@H](CO4)OC3=O)C1)OC)O
NPC16973	JMGCAHRKIVCLFW-XGQFUANESA-N	n.a.	n.a.	n.a.	1086.08	-5.044	1.218	2.257	30.0	18.0	521.94	3.0	10.0	InChI=1S/C48H30O30/c49-11-1-7(2-12(50)26(11)54)43(67)76-40-25-24-22(35(63)38(66)36(25)64)21-23-20(33(61)37(65)34(21)62)19-10(5-15(53)29(57)32(19)60)45(69)74-16-6-73-44(68)8-3-13(51)27(55)30(58)17(8)18-9(4-14(52)28(56)31(18)59)46(70)75-39(16)41(77-47(23)71)42(40)78-48(24)72/h1-5,16,39-42,49-66H,6H2/t16-,39-,40+,41+,42-/m0/s1	JMGCAHRKIVCLFW-XGQFUANESA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1c2c3c(-c4c5c(-c6c(cc(c(c6O)O)O)C(=O)O[C@H]6COC(=O)c7cc(c(c(c7-c7c(cc(c(c7O)O)O)C(=O)O[C@@H]6[C@H]([C@H]1OC3=O)OC5=O)O)O)O)c(c(c4O)O)O)c(c(c2O)O)O
NPC169733	Rhodiosin	7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL596218	46226585	610.15	-3.144	-0.247	-0.131	16.0	10.0	269.43	6.0	5.0	InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13-,15-,16-,19+,21-,22+,25+,26+,27-/m0/s1	WXBBQBYCUTXTJQ-FUIZFARNSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc(c2c(=O)c(c(c3ccc(cc3)O)oc2c1O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O
NPC169743	(-)-(15R)-Hydroxycryptopleurine	(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol	CHEMBL522386	11843703	393.19	-5.324	3.428	4.228	5.0	1.0	51.16	3.0	5.0	InChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)23-19(15)13-25-9-5-4-6-20(25)24(23)26/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3/t20-,24+/m1/s1	KKXLHPYVIGADHN-YKSBVNFPSA-N	COc1ccc2c(c1)c1cc(c(cc1c1c2CN2CCCC[C@@H]2[C@@H]1O)OC)OC
NPC169745	AOQMWFKDNPIGHO-SSZGVQAKSA-N	n.a.	n.a.	21768757	306.26	-5.214	4.153	4.123	2.0	2.0	40.46	1.0	1.0	InChI=1S/C20H34O2/c1-16(2)18-10-9-17(3)8-6-12-19(4,21)13-7-14-20(5,22)15-11-18/h7-8,11,13,15-16,18,21-22H,6,9-10,12,14H2,1-5H3/b13-7+,15-11+,17-8+/t18-,19-,20-/m1/s1	AOQMWFKDNPIGHO-SSZGVQAKSA-N	CC(C)[C@@H]1CC/C(=C/CC[C@](C)(/C=C/C[C@](C)(/C=C/1)O)O)/C
NPC169749	Myricetin	3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one	CHEMBL164	5281672	318.04	-3.665	0.9	1.747	8.0	6.0	151.59	1.0	3.0	InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H	IKMDFBPHZNJCSN-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
NPC169751	Eriocasin C	[(1R,2S,4aS,4bR,7R,8aR,10S,10aS)-2,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate	CHEMBL1641888	50901032	392.22	-2.325	0.981	1.747	6.0	2.0	100.9	5.0	3.0	InChI=1S/C22H32O6/c1-12(10-23)14-5-6-16-15(9-14)18(26)19(27)20-21(16,3)8-7-17(25)22(20,4)11-28-13(2)24/h10,14-17,19-20,25,27H,1,5-9,11H2,2-4H3/t14-,15-,16-,17+,19-,20+,21+,22-/m1/s1	JZFWRUQOQHVXDM-UDTDVKRRSA-N	O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)CC[C@@H]([C@@]1(C)COC(=O)C)O)O
NPC169755	OKIQBSRHXBDWPA-UHFFFAOYSA-N	n.a.	n.a.	56588580	319.21	-2.881	3.075	3.147	4.0	1.0	41.93	5.0	3.0	InChI=1S/C26H34O6/c1-12(2)9-14-18-16(28)11-17(29)20(15(27)10-13(3)4)21(18)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3	OKIQBSRHXBDWPA-UHFFFAOYSA-N	CC(C)CC1c2c(cc(c(C(=O)CC(C)C)c2OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)O)O
NPC169761	PYJUFJBNDQMBDO-XSEUIGDCSA-N	n.a.	n.a.	11641120	458.18	-2.096	0.253	0.641	11.0	6.0	183.21	11.0	2.0	InChI=1S/C21H30O11/c1-11(2)7-21(29,8-15(23)24)20(28)30-10-12-3-5-13(6-4-12)31-19-18(27)17(26)16(25)14(9-22)32-19/h3-6,11,14,16-19,22,25-27,29H,7-10H2,1-2H3,(H,23,24)/t14-,16-,17+,18-,19-,21-/m1/s1	PYJUFJBNDQMBDO-XSEUIGDCSA-N	CC(C)C[C@@](CC(=O)O)(C(=O)OCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC169786	KBPHJBAIARWVSC-RTIVXWJOSA-N	n.a.	n.a.	6433159	568.43	-4.556	4.555	5.771	2.0	2.0	40.46	10.0	2.0	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1	KBPHJBAIARWVSC-RTIVXWJOSA-N	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/[C@H]1C(=CC(CC1(C)C)O)C
NPC169790	JYWBCQDZTOFWOI-APIJFGDWSA-N	n.a.	n.a.	n.a.	252.17	-3.506	1.392	1.778	3.0	2.0	57.53	0.0	2.0	InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14+,15-/m1/s1	JYWBCQDZTOFWOI-APIJFGDWSA-N	CC(=C1C[C@@H]2[C@@](C)(CC[C@H]([C@]2(C)O)O)CC1=O)C
NPC169816	PEDAHPLWZVSSRQ-SNKCHRKVSA-N	n.a.	CHEMBL500245	11136994	1208.55	-2.392	-0.143	-0.522	28.0	15.0	431.28	14.0	11.0	InChI=1S/C56H88O28/c1-20-7-10-56(74-18-20)21(2)34-28(84-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)75-50-43(71)40(68)45(32(17-60)79-50)80-53-48(47(38(66)31(16-59)78-53)82-49-41(69)35(63)27(61)19-73-49)83-52-44(72)46(37(65)30(15-58)77-52)81-51-42(70)39(67)36(64)29(14-57)76-51/h5,20-21,23-32,34-53,57-61,63-72H,6-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55-,56-/m1/s1	PEDAHPLWZVSSRQ-SNKCHRKVSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1
NPC169818	Taccalonolide Aa	n.a.	CHEMBL1821845	53474112	760.29	-3.928	2.125	2.136	16.0	2.0	227.86	10.0	7.0	InChI=1S/C38H48O16/c1-13-11-20-35(8,37(10,46)33(45)54-20)25-22(13)34(7)23(28(25)49-15(3)40)21-24(29(50-16(4)41)31(34)51-17(5)42)36(9)32(52-18(6)43)26-19(53-26)12-38(36,47)30(44)27(21)48-14(2)39/h11,13,19,21-29,31-32,46-47H,12H2,1-10H3/t13-,19+,21+,22+,23-,24-,25+,26+,27-,28-,29+,31+,32+,34-,35+,36+,37-,38+/m1/s1	XDBCKYNLFHSOPR-LKTKDFSHSA-N	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)[C@@H](OC(=O)C)[C@H]4O[C@H]4C[C@@]1(C(=O)[C@@H]3OC(=O)C)O)[C@H]([C@@H]1[C@@H]2[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)OC(=O)C
NPC169827	NDZZRGXLHGDGPN-UHFFFAOYSA-N	n.a.	n.a.	54106329	184.04	0.195	-0.235	0.164	5.0	4.0	97.99	2.0	1.0	InChI=1S/C8H8O5/c9-5-1-4(2-7(11)12)8(13)6(10)3-5/h1,3,9-10,13H,2H2,(H,11,12)	NDZZRGXLHGDGPN-UHFFFAOYSA-N	c1c(CC(=O)O)c(c(cc1O)O)O
NPC169828	KREPPVUFKQQVNS-WZEISIENSA-N	n.a.	n.a.	n.a.	554.18	-4.221	2.167	2.272	11.0	4.0	169.05	11.0	4.0	InChI=1S/C29H30O11/c30-16-21-24(33)25(34)26(40-23(32)14-13-18-8-2-1-3-9-18)27(39-21)38-20-11-5-4-10-19(20)17-37-28(35)29(36)15-7-6-12-22(29)31/h1-5,7-11,13-15,21,24-27,30,33-34,36H,6,12,16-17H2/b14-13+/t21-,24-,25+,26-,27-,29-/m1/s1	KREPPVUFKQQVNS-WZEISIENSA-N	c1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1Oc1ccccc1COC(=O)[C@]1(C=CCCC1=O)O)O)O
NPC16983	KRQDMAXNTWLTDZ-DSSUFEMRSA-N	n.a.	n.a.	n.a.	721.44	-3.615	3.066	3.371	12.0	7.0	179.56	5.0	8.0	InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23+,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1	KRQDMAXNTWLTDZ-DSSUFEMRSA-N	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O)O2)NC1
NPC169835	MIPXRVRWIMVNPA-UHFFFAOYSA-N	n.a.	n.a.	5318358	332.09	-3.668	2.479	2.676	7.0	1.0	87.36	4.0	3.0	InChI=1S/C17H16O7/c1-20-8-5-6-10-9(7-8)12(18)11-13(19)15(21-2)17(23-4)16(22-3)14(11)24-10/h5-7,19H,1-4H3	MIPXRVRWIMVNPA-UHFFFAOYSA-N	COc1ccc2c(c1)c(=O)c1c(c(c(c(c1o2)OC)OC)OC)O
NPC169843	Trichothecin	n.a.	CHEMBL480472	12444502	332.16	-4.179	1.09	2.427	5.0	0.0	65.13	3.0	4.0	InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15-,17+,18-,19+/m1/s1	LJWZOKOFCBPNAG-HULHSAFCSA-N	C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CC(=O)C(=C[C@H]1O2)C)CO3
NPC169880	JADWJOWVGZPIAY-WKQJCUOGSA-N	n.a.	n.a.	n.a.	522.21	-3.484	0.446	1.079	11.0	4.0	169.05	5.0	5.0	InChI=1S/C25H34O10/c1-12(26)33-18-17-14(11-25(31)15(24(17,5)30)10-16(28)35-25)22(3)8-7-9-23(4,21(29)32-6)20(22)19(18)34-13(2)27/h10,14,17-20,30-31H,7-9,11H2,1-6H3/t14-,17+,18+,19-,20+,22+,23+,24+,25-/m0/s1	JADWJOWVGZPIAY-WKQJCUOGSA-N	CC(=O)O[C@@H]1[C@H]2[C@H](C[C@]3(C(=CC(=O)O3)[C@@]2(C)O)O)[C@@]2(C)CCC[C@](C)([C@@H]2[C@H]1OC(=O)C)C(=O)OC
NPC169885	QOVKKEKBURQILF-HOJASPKOSA-N	n.a.	n.a.	6441009	784.5	-4.129	3.446	3.367	13.0	9.0	218.99	10.0	6.0	InChI=1S/C42H72O13/c1-9-20(2)11-10-14-42(8,51)22-12-15-40(6)24-18-26(36-39(4,5)28(45)13-16-41(36,7)23(24)17-25(44)29(22)40)53-38-35(33(49)31(47)27(19-43)54-38)55-37-34(50)32(48)30(46)21(3)52-37/h11,21-38,43-51H,9-10,12-19H2,1-8H3/b20-11+/t21-,22?,23?,24?,25-,26+,27+,28?,29?,30-,31+,32+,33-,34+,35+,36?,37-,38+,40+,41+,42-/m0/s1	QOVKKEKBURQILF-HOJASPKOSA-N	CC/C(=C/CC[C@@](C)(C1CC[C@]2(C)C3C[C@H](C4C(C)(C)C(CC[C@]4(C)C3C[C@@H](C12)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)/C
NPC1699	SQOKVNIMYVYARG-WUPXPDRHSA-N	n.a.	n.a.	n.a.	366.17	-3.788	1.234	1.667	7.0	1.0	91.29	3.0	4.0	InChI=1S/C19H26O7/c1-9(2)15(20)23-11-8-18(5,22)19-7-6-17(4,25-26-19)14(19)13-12(11)10(3)16(21)24-13/h6-7,9-14,22H,8H2,1-5H3/t10-,11-,12+,13-,14-,17+,18+,19-/m0/s1	SQOKVNIMYVYARG-WUPXPDRHSA-N	CC(C)C(=O)O[C@H]1C[C@](C)([C@]23C=C[C@](C)([C@@H]2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)OO3)O
NPC169900	XERAFJSRTHPUGI-MOKGOYCWSA-N	n.a.	n.a.	n.a.	364.22	-4.629	2.89	3.297	5.0	2.0	71.45	1.0	4.0	InChI=1S/C21H32O5/c1-13-6-7-15-8-9-19-17(24-5)25-20(23,12-14(2)11-16(22)10-13)21(19,26-19)18(15,3)4/h11,15-17,22-23H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,17+,19-,20-,21-/m0/s1	XERAFJSRTHPUGI-MOKGOYCWSA-N	C=C1CC[C@H]2CC[C@]34[C@H](OC)O[C@@](C/C(=C/[C@@H](C1)O)/C)([C@@]3(C2(C)C)O4)O
NPC169903	VYKZQTXPZPFUEN-YYIHLBFISA-N	n.a.	n.a.	n.a.	360.23	-4.093	2.423	3.599	4.0	1.0	63.6	4.0	3.0	InChI=1S/C22H32O4/c1-6-20(3)13-15-8-9-17-21(4,10-7-11-22(17,5)19(24)25)16(15)12-18(20)26-14(2)23/h6,12,15,17-18H,1,7-11,13H2,2-5H3,(H,24,25)/t15-,17-,18+,20+,21-,22+/m0/s1	VYKZQTXPZPFUEN-YYIHLBFISA-N	C=C[C@]1(C)C[C@@H]2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)C2=C[C@H]1OC(=O)C
NPC169906	RKINZCVTEPSBCI-USXOPUETSA-N	n.a.	n.a.	n.a.	1398.67	-2.765	0.679	1.021	32.0	19.0	512.2	18.0	11.0	InChI=1S/C65H106O32/c1-25-36(71)51(95-55-48(83)44(79)50(31(21-68)91-55)94-54-46(81)42(77)39(74)30(20-67)90-54)49(84)57(88-25)96-52-37(72)28(70)22-86-58(52)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)43(78)40(75)32(92-56)23-87-53-45(80)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,27+,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+,55+,56+,57+,58+,61-,62-,63+,64+,65+/m0/s1	RKINZCVTEPSBCI-USXOPUETSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H](CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(CC[C@@]32C)C(=O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O2)O)O)O)[C@]1(C)CO)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O
NPC169913	Scoparic Acid A	(1R,4aR,5R,8R,8aR)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	CHEMBL478591	44584621	440.26	-4.412	3.896	4.326	5.0	2.0	83.83	8.0	3.0	InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1	GIQOHSBJFWWSAH-ZYEVQTAUSA-N	C/C(=C\CO)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1
NPC169922	JOWOJLYSOUYSCI-CMDGGOBGSA-N	n.a.	n.a.	42607593	284.1	-4.615	3.209	4.055	4.0	2.0	66.76	4.0	2.0	InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+	JOWOJLYSOUYSCI-CMDGGOBGSA-N	Cc1c(cc(c(C(=O)/C=C/c2ccccc2)c1O)O)OC
NPC16993	KUERQAIAYCRGOB-PIOXYOOTSA-N	n.a.	n.a.	n.a.	266.15	-2.107	1.093	0.75	4.0	2.0	66.76	1.0	2.0	InChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7+,11-4-/t10-,12+,13+,14+/m0/s1	KUERQAIAYCRGOB-PIOXYOOTSA-N	C/C/1=C\[C@@H]2[C@H](CC/C(=C/C[C@H]1O)/CO)[C@H](C)C(=O)O2
NPC16994	SOVOPSCRHKEUNJ-CLFYSBASSA-N	n.a.	n.a.	5364504	140.16	-3.431	4.236	4.21	0.0	0.0	0.0	6.0	0.0	InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3/b9-7-	SOVOPSCRHKEUNJ-CLFYSBASSA-N	CCC/C=C\CCCCC
NPC169941	Oxyphyllenone A	(4aR,7R,8R)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one	CHEMBL71537	10262534	210.13	-3.371	0.565	0.779	3.0	2.0	57.53	0.0	2.0	InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)10(14)4-6-11/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1	ORLGUEREMYIFNG-GRYCIOLGSA-N	O=C1CC[C@@]2(C(=C1)[C@@](C)(O)[C@@H](CC2)O)C
NPC169943	JLYQVKDADSUXCH-IKUFABFJSA-N	n.a.	n.a.	5321660	494.25	-3.356	1.559	1.291	9.0	3.0	139.59	7.0	3.0	InChI=1S/C26H38O9/c1-12-17-10-26(24(6,7)32)11-19(31)13(2)21(26)22(34-15(4)28)23(35-16(5)29)25(17,8)20(9-18(12)30)33-14(3)27/h17-20,22-23,30-32H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22-,23+,25+,26+/m1/s1	JLYQVKDADSUXCH-IKUFABFJSA-N	C=C1[C@H]2C[C@@]3(C[C@@H](C(=C3[C@H]([C@@H]([C@]2(C)[C@H](C[C@@H]1O)OC(=O)C)OC(=O)C)OC(=O)C)C)O)C(C)(C)O
NPC169949	FYSWOGDQLZZJNN-BEUFEYIVSA-N	n.a.	n.a.	101675263	442.18	-2.187	-0.459	0.429	10.0	6.0	158.3	8.0	2.0	InChI=1S/C20H34O3/c1-14(13-21)7-9-16-15(2)8-10-17-19(16,3)11-6-12-20(17,4)18(22)23-5/h14,16-17,21H,2,6-13H2,1,3-5H3/t14-,16-,17+,19+,20-/m0/s1	FYSWOGDQLZZJNN-BEUFEYIVSA-N	C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)CO
NPC16995	LPDGTSMLZVLSCS-SOIWHICZSA-N	n.a.	n.a.	n.a.	610.15	-3.475	-0.168	0.045	16.0	10.0	269.43	6.0	5.0	InChI=1S/C27H30O16/c1-8-17(33)24(42-26-21(37)20(36)18(34)15(7-28)41-26)22(38)27(39-8)43-25-19(35)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,24,26-34,36-38H,7H2,1H3/t8-,15-,17-,18-,20+,21-,22-,24+,26+,27+/m0/s1	LPDGTSMLZVLSCS-SOIWHICZSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O
NPC169957	LUQKEEYCYFXGGE-UHFFFAOYSA-N	n.a.	n.a.	14287134	224.1	-2.176	1.773	2.215	4.0	2.0	66.76	3.0	1.0	InChI=1S/C12H16O4/c1-6(2)10-9(16-8(4)13)5-7(3)11(14)12(10)15/h5-6,14-15H,1-4H3	LUQKEEYCYFXGGE-UHFFFAOYSA-N	CC(C)c1c(cc(C)c(c1O)O)OC(=O)C
NPC169959	FMTSBRIIPOZRKN-KYJUHHDHSA-N	n.a.	n.a.	102082248	712.34	-3.681	3.464	5.29	11.0	1.0	100.55	11.0	7.0	InChI=1S/C41H48N2O9/c1-42-16-14-24-26(20-31(45-3)38(48-6)35(24)44)29(42)18-22-10-12-23(13-11-22)52-37-28-19-30-33-25(15-17-43(30)2)36(47-5)41(51-9)40(50-8)34(33)27(28)21-32(46-4)39(37)49-7/h10-13,20-21,29-30,44H,14-19H2,1-9H3/t29-,30-/m0/s1	FMTSBRIIPOZRKN-KYJUHHDHSA-N	CN1CCc2c(cc(c(c2O)OC)OC)[C@@H]1Cc1ccc(cc1)Oc1c2C[C@H]3c4c(CCN3C)c(c(c(c4-c2cc(c1OC)OC)OC)OC)OC
NPC169962	FRISNZVTWBZYHP-PZDHXCTMSA-N	n.a.	n.a.	n.a.	724.35	-5.003	3.022	3.441	12.0	4.0	186.12	0.0	11.0	InChI=1S/C40H52O12/c1-33(2)7-5-21-37(15-49-27(43)25(33)37)23-19(41)11-17-13-35(23,31(47)51-21)29(45)39(17)9-10-40(39)18-12-20(42)24-36(14-18,30(40)46)32(48)52-22-6-8-34(3,4)26-28(44)50-16-38(22,24)26/h17-28,41-44H,5-16H2,1-4H3/t17-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,35+,36+,37+,38+,39-,40-/m1/s1	FRISNZVTWBZYHP-PZDHXCTMSA-N	CC1(C)CC[C@H]2[C@@]3(CO[C@H]([C@H]13)O)[C@@H]1[C@H](C[C@@H]3C[C@]1(C(=O)[C@]13CC[C@@]31[C@@H]1C[C@@H]([C@@H]4[C@@](C1)(C3=O)C(=O)O[C@H]1CCC(C)(C)[C@H]3[C@H](O)OC[C@@]413)O)C(=O)O2)O
NPC169965	MTTZZBYDFMAIFV-FFWGAWCSSA-N	n.a.	n.a.	102176162	500.24	-5.578	3.75	3.932	8.0	1.0	92.68	8.0	3.0	InChI=1S/C28H36O8/c1-10-14(2)28(30)36-27-21-17(12-19(31-5)25(27)34-8)11-15(3)16(4)23(29)18-13-20(32-6)24(33-7)26(35-9)22(18)21/h10,12-13,15-16,23,29H,11H2,1-9H3/b14-10-/t15-,16+,23-/m0/s1	MTTZZBYDFMAIFV-FFWGAWCSSA-N	C/C=C(/C)\C(=O)Oc1c2-c3c(cc(c(c3OC)OC)OC)[C@H]([C@H](C)[C@@H](C)Cc2cc(c1OC)OC)O
NPC169968	QUCKZYFUROTIBC-HDQVGPIMSA-N	n.a.	n.a.	10819499	888.33	-2.392	0.091	-0.132	22.0	12.0	350.74	20.0	5.0	InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3/t23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,40-/m1/s1	QUCKZYFUROTIBC-HDQVGPIMSA-N	CC(C)C[C@@](CC(=O)OCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)(C(=O)OCc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC16997	WRACWYWAPQQRKC-LYTXJIGDSA-N	n.a.	n.a.	5319181	488.35	-4.072	3.443	4.119	5.0	4.0	97.99	1.0	5.0	InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16?,17-,19+,20?,21?,22-,23?,24-,27+,28?,29+,30-/m0/s1	WRACWYWAPQQRKC-LYTXJIGDSA-N	CC1CC[C@@]2(CCC3(C)C(=CCC4[C@@]5(C)CC([C@@H](C(C)(C)C5[C@@H](C[C@@]34C)O)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC169973	(-)-Haplomyrfolol	(2R,3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol	CHEMBL481127	44568537	358.14	-4.395	3.05	3.005	6.0	2.0	77.38	5.0	4.0	InChI=1S/C20H22O6/c1-23-18-8-12(2-4-16(18)21)6-14-10-24-20(22)15(14)7-13-3-5-17-19(9-13)26-11-25-17/h2-5,8-9,14-15,20-22H,6-7,10-11H2,1H3/t14-,15+,20+/m0/s1	JVSMRGQVKRWGGM-BXTJHSDWSA-N	COc1cc(ccc1O)C[C@H]1CO[C@H]([C@@H]1Cc1ccc2c(c1)OCO2)O
NPC169977	6-Methoxykaempferol 3-O-Beta-D-Glucoside	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one	CHEMBL2037049	5319460	478.11	-3.919	0.22	0.442	12.0	7.0	199.51	5.0	4.0	InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1	PMKDGKVUENNUGX-OOVDEOTFSA-N	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC169980	RBIWCBWIQIEULC-IZZDOVSWSA-N	n.a.	n.a.	9562674	210.09	-2.82	2.921	2.753	4.0	1.0	53.4	4.0	1.0	InChI=1S/C9H14N4S/c1-3-4-6-11-13-8-5-7-10-9(12-8)14-2/h5-7H,3-4H2,1-2H3,(H,10,12,13)/b11-6+	RBIWCBWIQIEULC-IZZDOVSWSA-N	CCC/C=N/Nc1ccnc(n1)SC
NPC169983	XFUWYBSDJXIXSA-UHFFFAOYSA-N	n.a.	n.a.	6424441	319.21	-4.393	4.032	4.864	4.0	1.0	55.4	12.0	1.0	InChI=1S/C19H29NO3/c1-4-6-8-14-23-19(22)15(3)20-18(21)17-12-10-16(11-13-17)9-7-5-2/h10-13,15H,4-9,14H2,1-3H3,(H,20,21)	XFUWYBSDJXIXSA-UHFFFAOYSA-N	CCCCCOC(=O)C(C)NC(=O)c1ccc(CCCC)cc1
NPC169994	1R,11S-Dihydroxy-8R,13R-Epoxylabd-14-Ene	(1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol	CHEMBL559481	45267532	322.25	-4.343	3.168	3.588	3.0	2.0	49.69	1.0	3.0	InChI=1S/C20H34O3/c1-7-18(4)12-13(21)16-19(5,23-18)11-8-14-17(2,3)10-9-15(22)20(14,16)6/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14-,15+,16-,18-,19+,20+/m0/s1	PZRIIRZYKYWTJV-BGMRAPHESA-N	C=C[C@@]1(C)C[C@@H]([C@H]2[C@@](C)(CC[C@H]3C(C)(C)CC[C@H]([C@]23C)O)O1)O
NPC170011	PDZBWDAJMIPJSK-UHFFFAOYSA-N	n.a.	n.a.	42607705	288.1	-3.434	2.82	2.616	5.0	3.0	86.99	5.0	2.0	InChI=1S/C16H16O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17-18,20H,4,7H2,1H3	PDZBWDAJMIPJSK-UHFFFAOYSA-N	COc1cc(cc(c1C(=O)CCc1ccc(cc1)O)O)O
NPC170016	CNYFGLAROLNGDG-PSASIEDQSA-N	n.a.	n.a.	10856240	188.14	-0.597	0.484	0.554	3.0	3.0	60.69	5.0	0.0	InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10-/m1/s1	CNYFGLAROLNGDG-PSASIEDQSA-N	C=C[C@](C)(CC[C@H](C(C)(C)O)O)O
NPC170018	(9R)-9-[(9R)-2-Carboxy-4-Hydroxy-10-Oxo-5-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracen-9-Yl]-4-Hydroxy-10-Oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracene-2-Carboxylic Acid	(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid	CHEMBL1362935	16218404	862.2	-4.525	0.989	2.477	20.0	14.0	354.28	9.0	8.0	InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42?/m1/s1	IPQVTOJGNYVQEO-GTCVFCFLSA-N	OC[C@H]1OC(Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC170022	JNTNUSUPTSNMNJ-AULARHRYSA-N	n.a.	n.a.	12302397	388.22	-3.61	2.252	2.493	5.0	3.0	90.9	2.0	5.0	InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1	JNTNUSUPTSNMNJ-AULARHRYSA-N	C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C=O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O
NPC170023	MMMBWFLXCHRYGD-ZUOKHONESA-N	n.a.	n.a.	101140028	372.12	-4.332	2.75	2.811	7.0	0.0	76.36	6.0	3.0	InChI=1S/C19H21NO5/c1-20(23)5-4-10-8-16(25-3)19(22)18-12-9-15(24-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-,20-/m1/s1	MMMBWFLXCHRYGD-ZUOKHONESA-N	C[N@@]1(=O)CCc2cc(c(c3-c4cc(c(cc4C[C@@H]1c23)O)OC)O)OC
NPC170026	Auriculasin	7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one	CHEMBL459129	5358846	420.16	-2.27	3.445	5.944	6.0	3.0	100.13	3.0	4.0	InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3	PSEBCAMYGWGJMH-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2c(=O)c(coc12)c1ccc(c(c1)O)O)O)C
NPC170028	IGVLEHVYJFBGBR-KTAZXLBUSA-N	n.a.	n.a.	n.a.	578.16	-4.256	-0.143	0.521	14.0	8.0	228.97	6.0	5.0	InChI=1S/C27H30O14/c1-37-11-4-2-10(3-5-11)15-6-12(29)18-13(30)7-16(41-27-24(36)20(32)14(31)9-38-27)19(25(18)39-15)26-23(35)22(34)21(33)17(8-28)40-26/h2-7,14,17,20-24,26-28,30-36H,8-9H2,1H3/t14-,17-,20+,21-,22+,23-,24-,26+,27+/m1/s1	IGVLEHVYJFBGBR-KTAZXLBUSA-N	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
NPC170034	PMGVHTALTIBNIE-IWOIPURISA-N	n.a.	n.a.	n.a.	1278.11	-0.987	0.533	1.652	37.0	18.0	602.23	6.0	14.0	InChI=1S/C54H38O37/c55-15-1-10(2-16(56)27(15)62)43(72)89-47-39-38-36(87-48(76)50-7-23(61)52(78,91-51(50)49(77)88-41-20(60)8-82-54(41,51)80)53(79)40(50)26-12(45(74)86-39)4-19(59)30(65)37(26)90-53)22(84-47)9-81-44(73)11-3-17(57)28(63)32(67)24(11)25-13(46(75)85-38)6-21(31(66)33(25)68)83-35-14(42(70)71)5-18(58)29(64)34(35)69/h1-6,20,22,36,38-41,47,55-60,62-69,78-80H,7-9H2,(H,70,71)/t20-,22-,36-,38+,39-,40+,41+,47-,50-,51-,52+,53+,54-/m0/s1	PMGVHTALTIBNIE-IWOIPURISA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]2[C@H]3[C@H]([C@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)Oc4c(cc(c(c4O)O)O)C(=O)O)C(=O)O3)O)O)O)O1)OC(=O)[C@]13CC(=O)[C@@]([C@]4([C@@H]1c1c(cc(c(c1O4)O)O)C(=O)O2)O)(O)O[C@]13C(=O)O[C@@H]2[C@H](CO[C@]12O)O
NPC170035	CWVRJTMFETXNAD-UNIGVISCSA-N	n.a.	n.a.	91492	354.1	-1.168	-0.09	0.338	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14+,16-/m1/s1	CWVRJTMFETXNAD-UNIGVISCSA-N	c1cc(c(cc1C=CC(=O)O[C@@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O)O)O
NPC170039	KJJIVLXZRLRBDB-QPXBKICLSA-N	n.a.	n.a.	101615678	520.23	-4.023	1.918	2.066	10.0	6.0	158.3	5.0	4.0	InChI=1S/C43H52N4O8/c1-5-21-19-46-15-13-24-36-30(45-38(24)31(46)17-26(21)28(20-53-2)42(51)54-3)11-9-25(41(36)50)40-22-10-12-34(49)37(43(52)55-4)27(22)18-32-39-23(14-16-47(32)40)35-29(44-39)7-6-8-33(35)48/h6-9,11,20-22,26-27,31-32,34,37,40,44-45,48-50H,5,10,12-19H2,1-4H3/b28-20+/t21-,22+,26-,27-,31-,32+,34-,37+,40+/m0/s1	KJJIVLXZRLRBDB-QPXBKICLSA-N	CC[C@H]1CN2CCc3c4c(ccc([C@H]5[C@@H]6CC[C@@H]([C@@H]([C@H]6C[C@@H]6c7c(CCN56)c5c(cccc5O)[nH]7)C(=O)OC)O)c4O)[nH]c3[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC
NPC170044	PTFCRACBEKVHDG-OAHLLOKOSA-N	n.a.	n.a.	n.a.	318.11	-3.201	1.559	1.596	6.0	2.0	93.04	5.0	3.0	InChI=1S/C17H18O6/c1-17(2,20)15(18)9-21-8-12-10-3-4-16(19)23-14(10)7-13-11(12)5-6-22-13/h3-7,15,18,20H,8-9H2,1-2H3/t15-/m1/s1	PTFCRACBEKVHDG-OAHLLOKOSA-N	CC(C)([C@@H](COCc1c2ccc(=O)oc2cc2c1cco2)O)O
NPC17005	UWUZNWOONZAPGM-PXERVAMUSA-N	n.a.	n.a.	n.a.	784.5	-4.38	3.871	3.642	13.0	9.0	218.99	9.0	6.0	InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-34(50)32(48)30(46)25(54-37)19-52-36-33(49)31(47)29(45)21(3)53-36)22-12-15-41(8)28(22)23(43)17-27-39(6)18-24(44)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41-,42-/m0/s1	UWUZNWOONZAPGM-PXERVAMUSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C)[C@@H]1[C@H](C[C@H]1[C@@]3(C)C[C@@H]([C@H](C(C)(C)[C@H]3CC[C@]21C)O)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C)O2)O)O)O)O1)O)O)O)C
NPC170052	Kaempferol 3-O-(2-O-Beta-D-Glucopyranosyl)-Beta-D-Galactopyranoside	3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL500233	9986191	610.15	-3.101	-0.36	-0.473	16.0	10.0	269.43	7.0	5.0	InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1	LKZDFKLGDGSGEO-PABQPRPFSA-N	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC170065	FSBUXLDOLNLABB-HSCIEKESSA-N	n.a.	n.a.	11953944	786.26	-2.114	-0.407	-0.446	20.0	12.0	324.44	14.0	5.0	InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1	FSBUXLDOLNLABB-HSCIEKESSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccc(c(c2)O)O)O[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC170069	AYFFHUILZXJDLN-FMTNCURBSA-N	n.a.	n.a.	n.a.	342.0	-4.243	3.83	3.698	2.0	0.0	18.46	3.0	3.0	InChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5+,14-8-/t9-,10-,11-,12+,13-,15+/m0/s1	AYFFHUILZXJDLN-FMTNCURBSA-N	C#C/C=C/[C@@H]([C@@H]1[C@@H]2C[C@H]3[C@H]([C@@H]1/C(=C(\CC)/Br)/O3)O2)Cl
NPC17007	BVIWYRNDJAVSDT-PVKFXVAVSA-N	n.a.	n.a.	21608184	622.3	-5.964	4.114	6.422	8.0	0.0	61.86	4.0	10.0	InChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16-10-18(21-13-16)12-20(4)19(11-17)22-20/h6,10,13,17,19H,1,5,7-9,11-12H2,2-4H3/b15-6+/t17-,19+,20+/m1/s1	BVIWYRNDJAVSDT-PVKFXVAVSA-N	C=C(C)[C@@H]1CC/C(=C/CCc2cc(C[C@@]3(C)[C@H](C1)O3)oc2)/C
NPC170070	XDSYKASBVOZOAG-QGZVKYPTSA-N	n.a.	n.a.	443469	272.25	-6.449	4.862	6.169	0.0	0.0	0.0	1.0	3.0	InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1	XDSYKASBVOZOAG-QGZVKYPTSA-N	C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@H]1C(C)(C)CCC[C@]21C
NPC170076	HJSJELVDQOXCHO-ZGMFALOXSA-N	n.a.	n.a.	10855718	156.1	-0.685	-0.111	-1.061	3.0	2.0	43.7	1.0	2.0	InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1/i5D/t5?,7-,8-	HJSJELVDQOXCHO-ZGMFALOXSA-N	C1=C(C(O)[2H])[C@@H]2[C@@H](CCN2C1)O
NPC170079	PHWNELKECMAKBD-WVJABOCHSA-N	n.a.	n.a.	n.a.	598.35	-5.511	4.098	5.215	8.0	2.0	103.68	2.0	5.0	InChI=1S/C35H50O8/c1-8-22(4)31-24(6)29(36)18-34(43-31)17-26-16-25(42-34)13-12-21(3)14-20(2)10-9-11-30-35(38)27(33(37)41-26)15-23(5)32(39-7)28(35)19-40-30/h8-12,15,20,24-29,31-32,36,38H,13-14,16-19H2,1-7H3/b10-9+,21-12+,22-8+,30-11-/t20-,24-,25+,26+,27-,28+,29-,31+,32+,34-,35+/m0/s1	PHWNELKECMAKBD-WVJABOCHSA-N	C/C=C(\C)/[C@@H]1[C@@H](C)[C@H](C[C@]2(C[C@H]3C[C@@H](C/C=C(\C)/C[C@@H](C)/C=C/C=C\4/[C@]5([C@@H](C=C(C)[C@H]([C@H]5CO4)OC)C(=O)O3)O)O2)O1)O
NPC170083	UBPXJBQKHFQSGI-YWDFIUBMSA-N	n.a.	n.a.	n.a.	402.19	-1.916	-0.648	-0.241	9.0	6.0	156.91	5.0	2.0	InChI=1S/C19H30O9/c1-10(21)4-5-19(26)11(6-12(22)7-18(19,2)3)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13-,14-,15+,16-,17-,19-/m0/s1	UBPXJBQKHFQSGI-YWDFIUBMSA-N	C[C@@H](/C=C/[C@@]1(C(=CC(=O)CC1(C)C)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC170084	Alpindenoside A	4-[(2S,6aR,8S,10aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,10a-trimethyl-2,4,5,6,6a,8,9,10-octahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one	CHEMBL558540	25158096	640.31	-3.355	1.923	1.687	13.0	7.0	200.9	6.0	6.0	InChI=1S/C32H48O13/c1-14-22(34)24(36)26(38)29(42-14)45-27-25(37)23(35)19(12-33)43-30(27)44-21-7-9-32(4)17-11-18(16-8-10-40-28(16)39)41-13-15(17)5-6-20(32)31(21,2)3/h8,14,18-27,29-30,33-38H,5-7,9-13H2,1-4H3/t14-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+,29-,30-,32+/m0/s1	AEVODBWMGQYTNO-UOXHRDLNSA-N	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCC2=C3C[C@H](OC2)C2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC170094	GOKWLJPUFBDARA-MJOTXVGCSA-N	n.a.	n.a.	17755939	810.16	-5.115	3.648	5.677	15.0	8.0	242.13	5.0	10.0	InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2+/t40-,41-,44+,45+/m1/s1	GOKWLJPUFBDARA-MJOTXVGCSA-N	COc1c(cc(/C=C/c2cc(cc3c2[C@@]2(c4c(cc(cc4O[C@@H]2c2ccc(cc2)O)O)O)C(=O)O3)O)c2c1OC(=O)[C@@]12c2c(cc(cc2O[C@@H]1c1ccc(cc1)O)O)O)O
NPC170103	(2S,3R)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-3,4-Dihydro-2H-Chromen-4-Yl]-3,4-Dihydro-2H-Chromene-3,5,7-Triol	(2S,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol	CHEMBL1590914	3246477	578.14	-4.341	1.569	2.086	12.0	10.0	220.76	3.0	6.0	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29-/m1/s1	XFZJEEAOWLFHDH-LEZVGZISSA-N	Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
NPC170109	SQMISQBTNOKVMW-SDHSZQHLSA-N	n.a.	n.a.	10552945	798.48	-2.932	2.255	2.369	14.0	9.0	236.06	11.0	6.0	InChI=1S/C25H30N2O8/c1-32-17-8-7-16-18(19(17)33-2)27(22(30)35-4)25-10-9-15(14-24(25,31)21(29)34-3)6-5-12-26-13-11-23(16,25)20(26)28/h7-9,31H,5-6,10-14H2,1-4H3/t23-,24-,25+/m1/s1	SQMISQBTNOKVMW-SDHSZQHLSA-N	COc1ccc2c(c1OC)N(C(=O)OC)[C@@]13CC=C(CCCN4CC[C@]21C4=O)C[C@]3(C(=O)OC)O
NPC170112	RCLGIYVKBNXTAI-DUXPYHPUSA-N	n.a.	n.a.	n.a.	87.01	-1.811	0.49	1.308	1.0	0.0	12.36	1.0	0.0	InChI=1S/C3H5NS/c1-4-2-3-5/h2-3H,1H3/p+1/b4-2+	RCLGIYVKBNXTAI-DUXPYHPUSA-N	C/N=C/C=[SH+]
NPC170129	VGZXJELFTBBATE-QHPUTXPRSA-N	n.a.	n.a.	n.a.	606.38	-3.889	2.796	2.529	9.0	4.0	142.75	7.0	5.0	InChI=1S/C34H54O9/c1-10-41-29-18(13-21(43-29)28(39)31(5,6)40)19-11-12-22-32(19,7)16-20(36)27-33(8)23(30(3,4)24(37)15-25(33)38)14-26(34(22,27)9)42-17(2)35/h12,18-21,23,25-29,36,38-40H,10-11,13-16H2,1-9H3/t18-,19-,20+,21-,23-,25-,26+,27+,28-,29+,32-,33+,34+/m0/s1	VGZXJELFTBBATE-QHPUTXPRSA-N	CCO[C@H]1[C@@H](C[C@@H]([C@@H](C(C)(C)O)O)O1)[C@@H]1CC=C2[C@@]1(C)C[C@H]([C@@H]1[C@]3(C)[C@@H](C[C@H]([C@@]21C)OC(=O)C)C(C)(C)C(=O)C[C@@H]3O)O
NPC170138	YXLATKQWNNEACT-BCLFTQBOSA-N	n.a.	n.a.	11968844	884.48	-4.106	3.394	2.682	17.0	7.0	233.91	8.0	10.0	InChI=1S/C45H72O17/c1-19-8-13-45(53-18-19)20(2)30-27(60-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)55-41-37(34(51)32(49)29(17-47)57-41)59-42-39-38(61-62-39)36(21(3)54-42)58-40-35(52)33(50)31(48)28(16-46)56-40/h19-42,46-52H,6-18H2,1-5H3/t19?,20?,21-,22?,23?,24?,25?,26?,27?,28+,29+,30?,31+,32+,33-,34-,35+,36-,37+,38+,39+,40-,41+,42-,43?,44?,45?/m0/s1	YXLATKQWNNEACT-BCLFTQBOSA-N	CC1CCC2(C(C)C3C(CC4C5CCC6CC(CCC6(C)C5CCC34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@H]4[C@@H]([C@H]([C@H](C)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)OO4)O2)OC1
NPC170139	XUIUDMCZUMRZDC-ZRBRNBCCSA-N	n.a.	n.a.	101620879	498.19	-3.676	2.009	3.118	9.0	0.0	106.59	5.0	5.0	InChI=1S/C27H30O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h7-9,13-14,20-21,28H,10-11H2,1-6H3/b12-7-/t13-,14+,20-,21-,27-/m0/s1	XUIUDMCZUMRZDC-ZRBRNBCCSA-N	C/C=C(/C)\C(=O)O[C@H]1[C@H](C)[C@H](C)[C@@H](C2=CC(=C(C(=O)[C@]32COc2c3c1cc1c2OCO1)OC)OC)O
NPC170157	GNRQRRXRRQIRHQ-IOLMJGDPSA-N	n.a.	n.a.	52931384	440.4	-7.067	6.986	8.046	1.0	1.0	20.23	7.0	4.0	InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h9,12,21-22,25-29,32H,7-8,10-11,13-20H2,1-6H3/b23-9+/t21-,25+,26+,27-,28+,29+,30+,31-/m1/s1	GNRQRRXRRQIRHQ-IOLMJGDPSA-N	CCC(CC)/C(=C/C)/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC170165	HSSJYSJXBOCKQM-KEPNEPTCSA-N	n.a.	n.a.	102004398	1062.56	-3.098	1.84	2.094	22.0	12.0	335.06	15.0	9.0	InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44+,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1	HSSJYSJXBOCKQM-KEPNEPTCSA-N	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC170167	3,7-Dimethyloct-6-Enyl Butanoate	3,7-dimethyloct-6-enyl butanoate	CHEMBL3185221	8835	226.19	-4.992	4.557	4.931	2.0	0.0	26.3	9.0	0.0	InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3	XQPZQXTWYZAXAK-UHFFFAOYSA-N	CCCC(=O)OCCC(CCC=C(C)C)C
NPC170169	Mulberrofuran B	5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol	CHEMBL461067	6440635	392.2	-3.557	4.759	6.608	4.0	2.0	62.83	7.0	3.0	InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-10-22-23(28-4)11-9-18-14-24(29-25(18)22)19-12-20(26)15-21(27)13-19/h6,8-9,11-15,26-27H,5,7,10H2,1-4H3/b17-8+	OZLRLDMVAJOIKX-CAOOACKPSA-N	CC(=CCC/C(=C/Cc1c(ccc2cc(c3cc(cc(c3)O)O)oc12)OC)/C)C
NPC170170	(+)-Higenamine	(1R)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol	CHEMBL501778	440988	271.12	-2.898	1.888	0.183	4.0	4.0	72.72	2.0	3.0	InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m1/s1	WZRCQWQRFZITDX-CQSZACIVSA-N	c1cc(ccc1C[C@@H]1c2cc(c(cc2CC[NH2+]1)O)O)O
NPC170172	N-Methyl-1-Deoxynojirimycin	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol	CHEMBL75971	92381	177.1	0.075	-2.072	-1.844	5.0	4.0	84.16	1.0	1.0	InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1	AAKDPDFZMNYDLR-XZBKPIIZSA-N	OC[C@H]1N(C)C[C@@H]([C@H]([C@@H]1O)O)O
NPC170174	IGNKZOMBJGAKHN-KRWDZBQOSA-N	n.a.	n.a.	n.a.	890.41	-3.124	1.5	1.359	20.0	10.0	310.28	19.0	6.0	InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3/t17-/m0/s1	IGNKZOMBJGAKHN-KRWDZBQOSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2c(=O)c3C[C@@H](C(=C)C)c4c(-c3oc12)c(cc(c4O)O)O)O)C
NPC170188	IUKATXUBIOVCFH-YQAZJIHBSA-N	n.a.	n.a.	11157019	544.23	-3.429	1.971	2.499	10.0	4.0	159.82	6.0	5.0	InChI=1S/C29H36O10/c1-15-11-12-27-20(15)29(36,24(34)39-25(27,3)4)26(5)18(31)13-19(32)28(35,14-37-16(2)30)21(26)22(27)38-23(33)17-9-7-6-8-10-17/h6-10,18-19,21-22,31-32,35-36H,11-14H2,1-5H3/t18-,19-,21-,22-,26+,27-,28-,29+/m0/s1	IUKATXUBIOVCFH-YQAZJIHBSA-N	CC1=C2[C@@]3(CC1)[C@H]([C@H]1[C@@](C)([C@H](C[C@@H]([C@]1(COC(=O)C)O)O)O)[C@@]2(C(=O)OC3(C)C)O)OC(=O)c1ccccc1
NPC170192	DSBZQNMJXKJWTO-VKHMYHEASA-N	n.a.	n.a.	441441	190.06	-1.027	-0.924	-3.651	7.0	5.0	129.72	6.0	0.0	InChI=1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m0/s1	DSBZQNMJXKJWTO-VKHMYHEASA-N	C(CNC(=O)C(=O)O)[C@@H](C(=O)[O-])N
NPC170195	KDQGWTQUOFLYNK-JYYJXNPCSA-N	n.a.	n.a.	101028086	386.17	-4.215	2.989	2.819	6.0	0.0	63.22	7.0	3.0	InChI=1S/C22H26O6/c1-7-8-22(27-6)12-15-13(2)20(28-16(15)11-19(22)23)14-9-17(24-3)21(26-5)18(10-14)25-4/h7,9-13,20H,1,8H2,2-6H3/t13-,20-,22-/m0/s1	KDQGWTQUOFLYNK-JYYJXNPCSA-N	C=CC[C@@]1(C=C2[C@H](C)[C@@H](c3cc(c(c(c3)OC)OC)OC)OC2=CC1=O)OC
NPC170197	PHDNTWDRIHMZKO-AWEZNQCLSA-N	n.a.	n.a.	n.a.	349.15	-2.605	-0.288	-0.393	7.0	4.0	126.92	9.0	2.0	InChI=1S/C18H23NO6/c1-10-13(6-7-25-18(24)14(19)3-5-16(22)23)12(9-20)8-11-2-4-15(21)17(10)11/h8,14,20H,2-7,9,19H2,1H3,(H,22,23)/t14-/m0/s1	PHDNTWDRIHMZKO-AWEZNQCLSA-N	Cc1c(CCOC(=O)[C@H](CCC(=O)O)N)c(cc2CCC(=O)c12)CO
NPC1702	Aerothionin	(5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide	CHEMBL228076	10919908	813.85	-4.48	1.17	2.427	12.0	4.0	160.3	11.0	4.0	InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23+,24+/m0/s1	BJWQSQOWGBUSFC-UWXQAFAOSA-N	COC1=C([C@@H]([C@@]2(C=C1Br)CC(=NO2)C(=O)NCCCCNC(=O)C1=NO[C@]2(C=C(C(=C([C@@H]2O)Br)OC)Br)C1)O)Br
NPC170201	ZHPCIDFYPMOPEF-ZDUSSCGKSA-N	n.a.	n.a.	15389539	302.12	-3.77	2.903	3.33	5.0	0.0	65.74	4.0	3.0	InChI=1S/C17H18O5/c1-4-14(18)22-17(2,3)13-9-11-12(20-13)7-5-10-6-8-15(19)21-16(10)11/h5-8,13H,4,9H2,1-3H3/t13-/m0/s1	ZHPCIDFYPMOPEF-ZDUSSCGKSA-N	CCC(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
NPC170203	Furosin	n.a.	CHEMBL447361	10416810	650.08	-2.02	-0.019	0.765	19.0	10.0	316.73	4.0	6.0	InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1	CXTMLIMZRPKULL-YXYYPBJFSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@@H](CO)O1)OC(=O)C1=CC(=O)C(C3([C@@H]1c1c(cc(c(c1O3)O)O)C(=O)O2)O)(O)O)O
NPC170204	Gentiopicroside	(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one	CHEMBL508320	88708	356.11	-1.311	-0.293	-0.315	9.0	4.0	134.91	4.0	3.0	InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1	DUAGQYUORDTXOR-GPQRQXLASA-N	C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC170212	HISKSQNGCRXRPV-AIPLTYTCSA-N	n.a.	CHEMBL506995	24813122	544.34	-4.99	4.308	6.177	7.0	2.0	110.13	13.0	4.0	InChI=1S/C32H48O7/c1-7-8-9-10-11-12-13-14-26(34)38-19-23-16-24-27-29(5,6)31(27,39-22(4)33)17-21(3)32(24,37)25-15-20(2)28(35)30(25,36)18-23/h15-16,21,24-25,27,36-37H,7-14,17-19H2,1-6H3/t21-,24+,25-,27-,30-,31+,32-/m1/s1	HISKSQNGCRXRPV-AIPLTYTCSA-N	CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C
NPC170219	PMGMZCFZCYRJAG-UCORDGKISA-N	n.a.	n.a.	11972475	768.25	-3.625	0.447	0.762	19.0	7.0	268.05	18.0	4.0	InChI=1S/C35H44O19/c1-45-19-10-17(11-20(46-2)27(19)40)6-8-25(38)50-15-24-28(41)30(43)31(44)34(51-24)54-35(16-37)33(29(42)23(14-36)53-35)52-26(39)9-7-18-12-21(47-3)32(49-5)22(13-18)48-4/h6-13,23-24,28-31,33-34,36-37,40-44H,14-16H2,1-5H3/b8-6+,9-7+/t23-,24+,28+,29+,30-,31+,33-,34+,35-/m0/s1	PMGMZCFZCYRJAG-UCORDGKISA-N	COc1cc(/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]2(CO)[C@H]([C@@H]([C@H](CO)O2)O)OC(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)O)O)O)cc(c1O)OC
NPC170220	Methyl (2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-Hydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,8,12,15-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Methyl-4-Oxoheptanoate	methyl (2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate	CHEMBL519711	12149916	484.36	-3.754	4.39	5.991	4.0	1.0	63.6	7.0	4.0	InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20+,24-,25+,26+,29-,30-,31+/m1/s1	QIMIUNGNQNMMLJ-UYDCODMTSA-N	COC(=O)[C@H](CC(=O)C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C
NPC170225	WLLBAEQKFHPUQY-JLYPSLDSSA-N	n.a.	n.a.	56957742	464.15	-1.041	-1.158	-1.192	13.0	7.0	196.99	7.0	3.0	InChI=1S/C19H28O13/c1-27-9-3-7(20)4-10(28-2)17(9)32-19-16(26)14(24)13(23)11(31-19)6-30-18-15(25)12(22)8(21)5-29-18/h3-4,8,11-16,18-26H,5-6H2,1-2H3/t8-,11-,12+,13-,14+,15-,16-,18+,19+/m1/s1	WLLBAEQKFHPUQY-JLYPSLDSSA-N	COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)OC)O
NPC170241	YZBBUYKPTHDZHF-KNVGNIICSA-N	n.a.	n.a.	23724655	288.1	-3.029	2.274	1.902	5.0	3.0	79.15	2.0	3.0	InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1	YZBBUYKPTHDZHF-KNVGNIICSA-N	COc1ccc([C@@H]2COc3cc(ccc3C2O)O)c(c1)O
NPC170245	11Alpha-Mangostanin	(2R)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one	CHEMBL1080698	46880204	426.17	-3.694	3.158	5.112	7.0	3.0	109.36	4.0	4.0	InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(26)20(17)22(19)27)8-18(31-15)24(3,4)28/h6,9-10,18,25-26,28H,7-8H2,1-5H3/t18-/m1/s1	PDCFTPUXIGMZDM-GOSISDBHSA-N	CC(=CCc1c2c(cc(c1OC)O)oc1cc3c(C[C@H](C(C)(C)O)O3)c(c1c2=O)O)C
NPC170247	YAXUEWSAEFZPFJ-UHFFFAOYSA-N	n.a.	n.a.	14261265	170.06	-0.666	0.694	0.155	4.0	3.0	69.92	2.0	1.0	InChI=1S/C8H10O4/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,9-11H,4H2,1H3	YAXUEWSAEFZPFJ-UHFFFAOYSA-N	COCc1cc(c(c(c1)O)O)O
NPC17025	SIFVKFNQJLVAOD-RUZDIDTESA-N	n.a.	n.a.	n.a.	444.21	-4.783	4.302	5.748	7.0	2.0	94.45	11.0	3.0	InChI=1S/C25H32O7/c1-5-7-9-10-16-12-17(26)13-20(27)23(16)31-21-15-18(29-3)14-19-22(21)24(28)32-25(19,30-4)11-8-6-2/h12-15,26-27H,5-11H2,1-4H3/t25-/m1/s1	SIFVKFNQJLVAOD-RUZDIDTESA-N	CCCCCc1cc(cc(c1Oc1cc(cc2c1C(=O)O[C@@]2(CCCC)OC)OC)O)O
NPC170258	WBHHUJMFEZNDBL-ZJQFWPFFSA-N	n.a.	n.a.	11261286	544.16	-4.338	2.087	2.344	12.0	3.0	171.19	11.0	4.0	InChI=1S/C27H28O12/c1-3-35-21(28)11-22(29)37-13-20-24(31)25(32)26(33)27(39-20)38-16-8-9-17-19(10-16)36-12-18(23(17)30)14-4-6-15(34-2)7-5-14/h4-10,12,20,24-27,31-33H,3,11,13H2,1-2H3/t20-,24-,25+,26-,27-/m1/s1	WBHHUJMFEZNDBL-ZJQFWPFFSA-N	CCOC(=O)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2ccc3c(c2)occ(c2ccc(cc2)OC)c3=O)O1)O)O)O
NPC17027	LABTWGUMFABVFG-ONEGZZNKSA-N	n.a.	n.a.	637920	84.06	-0.287	0.543	0.663	1.0	0.0	17.07	1.0	0.0	InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+	LABTWGUMFABVFG-ONEGZZNKSA-N	C/C=C/C(=O)C
NPC170271	NVVDQMVGALBDGE-PKOZFGMGSA-N	n.a.	n.a.	11186794	488.26	-5.036	5.183	7.132	5.0	1.0	64.99	8.0	4.0	InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21+/m1/s1	NVVDQMVGALBDGE-PKOZFGMGSA-N	CC[C@H]1C[C@@H]2C[C@@]3(c4c(CCN(C2)[C@@H]13)c1ccccc1[nH]4)C(=O)OC
NPC170275	RWQNBRDOKXIBIV-SFIIULIVSA-N	n.a.	n.a.	11557282	125.05	-1.486	-0.05	-0.417	4.0	2.0	65.72	0.0	1.0	InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/i5-1	RWQNBRDOKXIBIV-SFIIULIVSA-N	Cc1cn[11c](nc1O)O
NPC170291	NBMKMJSSZYZNRL-CHCOCLRJSA-N	n.a.	n.a.	n.a.	696.37	-4.021	2.438	2.392	13.0	7.0	200.9	7.0	7.0	InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20-,21-,22-,23+,24-,26-,27-,28+,29-,30+,31-,32+,33+,34-,35+,36-/m0/s1	NBMKMJSSZYZNRL-CHCOCLRJSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC[C@]32O)C2=CC(=O)OC2)C1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)OC)O
NPC170299	FBCXFKWMGIWMJQ-UHFFFAOYSA-N	n.a.	n.a.	284692	622.3	-5.145	4.119	5.994	8.0	0.0	61.86	4.0	8.0	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	FBCXFKWMGIWMJQ-UHFFFAOYSA-N	CN1CCc2cc(c3cc2C1Cc1ccc(c(c1)Oc1ccc(cc1)CC1c2c(CCN1C)cc(c(c2O3)OC)OC)OC)OC
NPC1703	WXQJLCFYLWJSBU-UHFFFAOYSA-N	n.a.	n.a.	5320483	450.24	-6.43	4.429	8.135	5.0	1.0	68.9	13.0	4.0	InChI=1S/C28H34O5/c29-23-14-11-15-26-28(23)24(30)19-22(33-26)13-10-8-6-4-2-1-3-5-7-9-12-21-16-17-25-27(18-21)32-20-31-25/h11,14-19,29H,1-10,12-13,20H2	WXQJLCFYLWJSBU-UHFFFAOYSA-N	C(CCCCCCc1cc(=O)c2c(cccc2o1)O)CCCCCc1ccc2c(c1)OCO2
NPC170303	3Beta-Acetoxycopalic Acid	(E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid	CHEMBL3315351	13858192	362.25	-4.255	3.463	4.832	4.0	1.0	63.6	6.0	2.0	InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1	OMNJRQNCWHCCBZ-BULWIKRESA-N	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C
NPC17031	AXWSTTJPXBNLDQ-FNVKXHHNSA-N	n.a.	n.a.	11733602	484.23	-3.115	-0.023	0.254	10.0	5.0	162.98	5.0	4.0	InChI=1S/C24H36O10/c1-10-13(27)8-23(21(4,5)30)16(10)17(29)19(34-12(3)26)22(6)15(33-11(2)25)7-14(28)24(31)9-32-20(23)18(22)24/h13-15,17-20,27-31H,7-9H2,1-6H3/t13-,14-,15-,17+,18-,19-,20-,22+,23-,24-/m0/s1	AXWSTTJPXBNLDQ-FNVKXHHNSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@]4(CO[C@@H]([C@@H]34)[C@@]2(C[C@@H]1O)C(C)(C)O)O)O)OC(=O)C)OC(=O)C)O
NPC170324	HNMHZSRVQJZGPQ-PUIBNRJISA-N	n.a.	n.a.	5318401	462.15	-4.07	1.707	1.395	10.0	5.0	147.3	6.0	4.0	InChI=1S/C23H26O10/c1-29-14-8-12-10(6-13(14)25)4-5-11-7-15(21(30-2)22(31-3)17(11)12)32-23-20(28)19(27)18(26)16(9-24)33-23/h4-8,16,18-20,23-28H,9H2,1-3H3/t16-,18-,19+,20-,23-/m1/s1	HNMHZSRVQJZGPQ-PUIBNRJISA-N	COc1cc2c(ccc3cc(c(c(c23)OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)cc1O
NPC170328	2,7,2'-Trihydroxy-4,4',7'-Trimethoxy-1,1'-Biphenanthrene	1-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol	CHEMBL497448	11533293	492.16	-7.972	3.964	7.005	6.0	3.0	88.38	4.0	6.0	InChI=1S/C31H24O6/c1-35-19-7-11-21-17(13-19)5-9-23-29(21)27(37-3)15-25(34)31(23)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)33/h4-15,32-34H,1-3H3	RAUMZOBPMPBWRG-UHFFFAOYSA-N	COc1cc(O)c(c2c1c1ccc(cc1cc2)OC)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC
NPC170333	Glycocitrine-I	1,3,5-trihydroxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one	CHEMBL1668598	11580650	325.13	-3.579	2.786	4.2	5.0	3.0	82.69	2.0	3.0	InChI=1S/C19H19NO4/c1-10(2)7-8-11-14(22)9-15(23)16-18(11)20(3)17-12(19(16)24)5-4-6-13(17)21/h4-7,9,21-23H,8H2,1-3H3	OPPJKACRWCPJGU-UHFFFAOYSA-N	CC(=CCc1c(cc(c2c1n(C)c1c(cccc1O)c2=O)O)O)C
NPC170338	SBNWCYKGUDBJMB-TWAXEHJUSA-N	n.a.	n.a.	10576702	480.21	-4.607	2.397	2.834	7.0	2.0	113.43	1.0	7.0	InChI=1S/C28H32O7/c1-13-14(2)28(35-23(13)32)22(31)16(12-29)18-8-7-17-15-10-21-26(34-21)9-5-6-20(30)25(26,4)19(15)11-27(28,33)24(17,18)3/h5-6,15,17,19,21,29,33H,7-12H2,1-4H3/t15-,17-,19-,21+,24-,25-,26+,27+,28-/m0/s1	SBNWCYKGUDBJMB-TWAXEHJUSA-N	CC1=C(C)[C@@]2(C(=O)C(=C3CC[C@H]4[C@@H]5C[C@@H]6[C@@]7(CC=CC(=O)[C@]7(C)[C@H]5C[C@]2([C@]34C)O)O6)CO)OC1=O
NPC170339	RBNPOMFGQQGHHO-LJQSZPFLSA-N	n.a.	n.a.	10887854	111.05	-0.734	-0.654	-0.415	4.0	3.0	77.76	2.0	0.0	InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/i1D2,2+1D,3+1	RBNPOMFGQQGHHO-LJQSZPFLSA-N	C([13C]([13C](=O)O)(O)[2H])(O)([2H])[2H]
NPC170349	YPFIMUJYVMVGJJ-WXAPAZTESA-N	n.a.	n.a.	n.a.	624.17	-2.512	-0.419	-0.286	16.0	10.0	269.43	7.0	5.0	InChI=1S/C28H32O16/c1-40-10-4-2-9(3-5-10)26-23(37)20(34)15-11(41-26)6-12(43-28-25(39)22(36)18(32)14(8-30)44-28)16(19(15)33)27-24(38)21(35)17(31)13(7-29)42-27/h2-6,13-14,17-18,21-22,24-25,27-33,35-39H,7-8H2,1H3/t13-,14-,17-,18-,21+,22+,24-,25-,27+,28-/m1/s1	YPFIMUJYVMVGJJ-WXAPAZTESA-N	COc1ccc(cc1)c1c(c(=O)c2c(cc(c(c2O)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)o1)O
NPC170352	IQTHAFCOBIWDSO-HMMYKYKNSA-N	n.a.	n.a.	23426826	388.26	-3.166	4.539	8.181	4.0	2.0	70.67	14.0	2.0	InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h15-17,25-26H,2-14,18H2,1H3/b20-15+	IQTHAFCOBIWDSO-HMMYKYKNSA-N	CCCCCCCCCCCCCC/C=C/1\CC(=O)c2c(cc(cc2O1)O)O
NPC170364	MTKGYCQUEWGDQW-YPKPLGFHSA-N	n.a.	n.a.	n.a.	668.23	-2.394	-0.04	0.687	16.0	8.0	243.52	14.0	4.0	InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)34)9-10-43-30-28(40)29(47-31-27(39)26(38)24(36)21(13-32)45-31)25(37)22(46-30)14-44-23(35)8-5-15-3-6-17(33)20(12-15)42-2/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26-,27-,28-,29+,30-,31-/m1/s1	MTKGYCQUEWGDQW-YPKPLGFHSA-N	COc1ccc(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O2)O)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](CO)O2)O)O)O)O)cc1O
NPC17038	XUHJBXVYNBQQBD-UHFFFAOYSA-N	n.a.	n.a.	416228	631.3	-3.599	1.301	1.038	12.0	3.0	153.45	10.0	7.0	InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3	XUHJBXVYNBQQBD-UHFFFAOYSA-N	CC(=O)OC12C3C(CC(C3OC(=O)c3ccccc3)(C(C2O)OC)O)C23C(CC(C4(CN(C)C3C1C(C24)OC)COC)O)OC
NPC170380	DVTWOUGPAWPIGB-BJYFBGGTSA-N	n.a.	n.a.	n.a.	602.13	-2.467	1.081	1.764	15.0	7.0	254.65	13.0	3.0	InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/t20-,21-,26-,28+/m1/s1	DVTWOUGPAWPIGB-BJYFBGGTSA-N	c1cc(c(cc1C=CC(=O)O[C@@H]1C[C@](C[C@H]([C@@H]1OC(=O)CC(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)(C(=O)O)O)O)O
NPC170388	PUQJNULVCTWMIY-XFYBOSGCSA-N	n.a.	n.a.	n.a.	448.28	-4.374	4.218	4.488	6.0	0.0	78.9	12.0	2.0	InChI=1S/C26H40O6/c1-18(27)30-15-12-21(16-31-19(2)28)8-10-23-22(17-32-20(3)29)9-11-24-25(4,5)13-7-14-26(23,24)6/h9,12,23-24H,7-8,10-11,13-17H2,1-6H3/b21-12-/t23-,24-,26+/m1/s1	PUQJNULVCTWMIY-XFYBOSGCSA-N	CC(=O)OC/C=C(/CC[C@@H]1C(=CC[C@@H]2C(C)(C)CCC[C@@]12C)COC(=O)C)\COC(=O)C
NPC17039	NRVBCMCVYOLSIM-NLCJXGPTSA-N	n.a.	n.a.	21160888	348.23	-4.469	3.192	3.78	4.0	0.0	60.44	13.0	1.0	InChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,13,15,18,22H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5-,15-13+/t18-/m0/s1	NRVBCMCVYOLSIM-NLCJXGPTSA-N	CCCCC[C@@H](/C=C/C1=C(C/C=C\CCCC(=O)OC)C(=O)CC1)O
NPC170394	8Beta-Hydroxyabieta-9(11),13-Dien-12-One	(4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-one	CHEMBL243549	44427460	302.22	-4.943	3.963	4.261	2.0	1.0	37.3	1.0	3.0	InChI=1S/C20H30O2/c1-13(2)14-12-20(22)10-7-16-18(3,4)8-6-9-19(16,5)17(20)11-15(14)21/h11-13,16,22H,6-10H2,1-5H3/t16-,19-,20+/m0/s1	DWDOXTINEVOYSV-FFZOFVMBSA-N	CC(C)C1=C[C@@]2(CC[C@H]3C(C)(C)CCC[C@]3(C)C2=CC1=O)O
NPC170395	WSDTZULXIHRNHP-XSYFVEIGSA-N	n.a.	n.a.	10843399	898.54	-6.438	5.249	8.553	8.0	1.0	116.2	2.0	11.0	InChI=1S/C58H74O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(63)57(34,12)65-39-27-36-45(33(2)46(39)66-58)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(42,56)10/h14-15,27-29,32,41,43,63H,16-26,30-31H2,1-13H3/t32-,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1	WSDTZULXIHRNHP-XSYFVEIGSA-N	C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@@]6([C@@]5(C)Oc5cc7c(c(C)c5O6)C(=O)C=C5[C@@]7(C)CC[C@@]6(C)[C@@H]7C[C@@](C)(CC[C@]7(C)CC[C@]56C)C(=O)OC)O)[C@]4(C)CC[C@@]23C)CC1=O
NPC170399	WKNQKPAPFFKRBJ-UHFFFAOYSA-N	n.a.	n.a.	5318187	307.18	-2.17	1.297	1.552	5.0	1.0	59.0	1.0	5.0	InChI=1S/C17H25NO4/c1-9(2)11-12-14(19)22-13(11)17-15(3)10(4-5-16(12,15)20)8-18(17)6-7-21-17/h9-13,20H,4-8H2,1-3H3	WKNQKPAPFFKRBJ-UHFFFAOYSA-N	CC(C)C1C2C(=O)OC1C13C4(C)C(CCC24O)CN1CCO3
NPC1704	(R)-Lasiodiplodin	(9R)-15-hydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one	CHEMBL1669748	11833217	292.17	-4.554	3.78	4.542	4.0	1.0	55.76	1.0	2.0	InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m1/s1	OKWRDLQBKAOJNC-GFCCVEGCSA-N	C[C@@H]1CCCCCCCc2cc(cc(c2C(=O)O1)OC)O
NPC170407	BDCUGHMNUOTFKX-DDRWPPTGSA-N	n.a.	n.a.	46173909	1208.58	-3.016	0.673	0.737	27.0	16.0	433.05	14.0	10.0	InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53+,54+,55+,56+,57+/m0/s1	BDCUGHMNUOTFKX-DDRWPPTGSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O
NPC170411	SXYIRMFQILZOAM-GQEXLTNXSA-N	n.a.	n.a.	6712286	298.18	-5.06	3.512	3.774	5.0	0.0	46.15	1.0	5.0	InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11?,12?,13+,14-,15+,16?/m1/s1	SXYIRMFQILZOAM-GQEXLTNXSA-N	C[C@@H]1CCC2[C@@H](C)[C@@H](OC)O[C@H]3C42C1CC[C@@](C)(O3)OO4
NPC170416	CBZYUWGJNYOKHT-VFABPPOMSA-N	n.a.	n.a.	n.a.	640.2	-2.362	-0.156	-0.233	16.0	10.0	265.52	12.0	4.0	InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20+,22-,23-,24+,25-,26+,27-,28-,29-/m0/s1	CBZYUWGJNYOKHT-VFABPPOMSA-N	c1cc(c(cc1/C=C/C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](OCCc2ccc(c(c2)O)O)O1)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O
NPC17042	Phelligridin I	3-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione	CHEMBL221760	54689623	624.09	-4.277	1.866	4.257	13.0	7.0	232.24	5.0	6.0	InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H/b4-1+,5-3+	ZNLSHKJBXWCRKW-CLLRDSTBSA-N	Oc1cc(c(cc1O)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O)c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O
NPC170427	WQEFVLKBIJIISG-CUHYFCIZSA-N	n.a.	n.a.	n.a.	530.3	-5.15	4.121	5.651	5.0	2.0	79.29	5.0	4.0	InChI=1S/C34H42O5/c1-23(14-15-29-24(2)18-26(35)20-31(29,3)4)12-10-8-9-11-13-28-19-25(30(37)38-28)16-17-34-32(5,6)21-27(36)22-33(34,7)39-34/h8-13,16-17,19,26-27,35-36H,18,20-22H2,1-7H3/b10-8+,11-9+,17-16+,23-12+,28-13-/t26-,27+,33-,34+/m1/s1	WQEFVLKBIJIISG-CUHYFCIZSA-N	C/C(=C\C=C\C=C\C=C/1\C=C(/C=C/[C@]23C(C)(C)C[C@@H](C[C@@]2(C)O3)O)C(=O)O1)/C#CC1=C(C)C[C@H](CC1(C)C)O
NPC170435	NJICGAVMYWKCMW-XOEGDGRGSA-N	n.a.	n.a.	124303726	294.22	-4.094	3.725	5.447	3.0	1.0	46.53	11.0	1.0	InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23-,24-,27+,28-,29-,30+/m1/s1	NJICGAVMYWKCMW-XOEGDGRGSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]21C)O)C
NPC170438	QOLRLLFJMZLYQJ-QVZLHOKISA-N	n.a.	n.a.	5702147	430.31	-3.926	3.822	4.245	4.0	1.0	55.76	0.0	6.0	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15?,16?,17-,18-,19?,20?,21?,22?,24?,25-,26+,27?/m0/s1	QOLRLLFJMZLYQJ-QVZLHOKISA-N	CC1CCC2(C(C)C3C(CC4C5CC[C@H]6C[C@H](CC[C@]6(C)C5CC(=O)[C@]34C)O)O2)OC1
NPC170442	PHASMOUKYDUAOZ-KEKFPNDMSA-N	n.a.	n.a.	102004860	629.32	-4.101	2.163	2.12	11.0	2.0	133.22	11.0	7.0	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1	PHASMOUKYDUAOZ-KEKFPNDMSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@](C([C@@H]([C@H]23)OC)[C@@H]14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)COC
NPC170445	FDIBLKYUDAOOJV-WPKLUTFESA-N	n.a.	n.a.	5321649	666.3	-4.4	2.477	3.445	11.0	1.0	151.73	13.0	4.0	InChI=1S/C37H46O11/c1-20-27(48-29(42)16-15-26-13-11-10-12-14-26)17-18-36(9)31(20)33(46-24(5)40)37(35(7,8)43)19-28(44-22(3)38)21(2)30(37)32(45-23(4)39)34(36)47-25(6)41/h10-16,27-28,31-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28-,31-,32+,33-,34-,36+,37-/m0/s1	FDIBLKYUDAOOJV-WPKLUTFESA-N	C=C1[C@H](CC[C@]2(C)[C@@H]1[C@@H]([C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)/C=C/c1ccccc1
NPC170448	KZZUYHVLNLDKLB-LTACJZLASA-N	n.a.	n.a.	n.a.	504.17	0.354	-3.774	-3.222	16.0	11.0	276.52	11.0	2.0	InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13+,14+,15-,16-,17-,18-/m0/s1	KZZUYHVLNLDKLB-LTACJZLASA-N	C(=O)[C@@H]([C@H]([C@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC170455	QGKKHEMGNWFUNZ-HBRAZQMNSA-N	n.a.	n.a.	n.a.	303.18	-3.288	1.755	2.618	4.0	0.0	46.61	2.0	4.0	InChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3/t11-,13-,15+,16+,18+/m0/s1	QGKKHEMGNWFUNZ-HBRAZQMNSA-N	C[C@H]1C[C@@]23C4=CCCN3CCC[C@@H]2[C@@H](C[C@@H]4C1=O)OC(=O)C
NPC170456	SWTJRDUVJNXNMX-MCJVNZJFSA-N	n.a.	n.a.	n.a.	532.3	-4.343	3.053	2.941	8.0	3.0	118.59	4.0	6.0	InChI=1S/C30H44O8/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,24-,25+,26+,28-,29+,30+/m0/s1	SWTJRDUVJNXNMX-MCJVNZJFSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@]34CC[C@H](C5=CC(=O)OC5)[C@@](C)(CC[C@H]23)C4=O)C1)O)OC)O
NPC17047	UTOALNGAUDOJKI-IAHYJYCFSA-N	n.a.	n.a.	52952321	940.5	-3.998	3.239	3.237	18.0	9.0	280.82	10.0	8.0	InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1	UTOALNGAUDOJKI-IAHYJYCFSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC170475	Liquiritin	(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one	CHEMBL511995	503737	418.13	-4.42	0.82	0.968	9.0	5.0	145.91	4.0	4.0	InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1	DEMKZLAVQYISIA-ZRWXNEIDSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC170476	MHUPGVCFEGYWMI-QQOHENMQSA-N	n.a.	n.a.	147111	248.14	-2.597	2.071	1.382	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h9-14,16H,1-2,4-6H2,3H3/t9-,10+,11-,12+,13-,14-/m1/s1	MHUPGVCFEGYWMI-QQOHENMQSA-N	C=C1CC[C@H]2C(=C)C[C@H]([C@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12)O
NPC170484	2-Phenylethyl Acetate	2-phenylethyl acetate	CHEMBL3184025	7654	164.08	-2.1	1.954	2.208	2.0	0.0	26.3	4.0	1.0	InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3	MDHYEMXUFSJLGV-UHFFFAOYSA-N	CC(=O)OCCc1ccccc1
NPC170485	Coelonin	4,7-dimethoxy-9,10-dihydrophenanthren-2-ol	CHEMBL254600	24762426	256.11	-4.638	3.358	3.57	3.0	1.0	38.69	2.0	3.0	InChI=1S/C16H16O3/c1-18-13-5-6-14-10(8-13)3-4-11-7-12(17)9-15(19-2)16(11)14/h5-9,17H,3-4H2,1-2H3	HWILQAUQOIOQMW-UHFFFAOYSA-N	COc1ccc2-c3c(CCc2c1)cc(cc3OC)O
NPC170492	Artochamin C	2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one	CHEMBL445760	10247422	352.09	-3.598	3.121	4.416	6.0	3.0	100.13	1.0	4.0	InChI=1S/C20H16O6/c1-20(2)6-5-11-17(26-20)9-15(24)18-14(23)8-16(25-19(11)18)10-3-4-12(21)13(22)7-10/h3-9,21-22,24H,1-2H3	QNSVTPUDNHNRQZ-UHFFFAOYSA-N	Oc1ccc(cc1O)c1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C
NPC1705	YDBOBIOOOYMTMR-YZOVGUKHSA-N	n.a.	n.a.	n.a.	318.22	-4.302	3.142	3.627	3.0	1.0	46.53	3.0	4.0	InChI=1S/C20H30O3/c1-13-11-20(12-14(13)5-6-16(20)21)10-7-15-18(2)8-4-9-19(15,3)23-17(18)22/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16-,18+,19-,20-/m0/s1	YDBOBIOOOYMTMR-YZOVGUKHSA-N	C=C1C[C@@]2(CC[C@H]3[C@@]4(C)CCC[C@]3(C)OC4=O)C[C@@H]1CC[C@@H]2O
NPC170503	(S)-1,2-Dimethoxy-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline	(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline	CHEMBL325416	41169	281.14	-2.1	2.828	2.501	3.0	1.0	30.49	2.0	4.0	InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m0/s1	QQKAHDMMPBQDAC-AWEZNQCLSA-N	COc1cc2CCN[C@H]3Cc4ccccc4-c(c23)c1OC
NPC170523	AFHJQYHRLPMKHU-HNQWYIDQSA-N	n.a.	n.a.	5458893	418.13	-3.694	0.654	0.561	9.0	8.0	171.07	3.0	4.0	InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13?,14-,17?,19?,20?,21?/m1/s1	AFHJQYHRLPMKHU-HNQWYIDQSA-N	c1cc2[C@H](c3cc(cc(c3C(=O)c2c(c1)O)O)CO)C1C(C(C(C(CO)O1)O)O)O
NPC170526	CWVRJTMFETXNAD-TZZYZSCZSA-N	n.a.	n.a.	n.a.	354.1	-1.446	-0.121	0.133	9.0	6.0	164.75	5.0	2.0	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2-/t11-,12+,14+,16-/m1/s1	CWVRJTMFETXNAD-TZZYZSCZSA-N	c1cc(c(cc1/C=C\C(=O)O[C@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O)O)[O-]
NPC170527	Jatamanvaltrate F	[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-acetyloxy-3-methylbutanoate	CHEMBL540155	42640469	584.28	-4.472	2.038	3.64	12.0	1.0	160.96	18.0	2.0	InChI=1S/C29H44O12/c1-16(2)9-23(32)36-13-20-14-37-27(40-24(33)10-17(3)4)26-21(20)11-22(39-18(5)30)29(26,35)15-38-25(34)12-28(7,8)41-19(6)31/h14,16-17,21-22,26-27,35H,9-13,15H2,1-8H3/t21-,22+,26-,27+,29-/m1/s1	QZOHYBQLEGSTNQ-JQNTVMKESA-N	CC(CC(=O)O[C@@H]1OC=C([C@@H]2[C@H]1[C@@](O)(COC(=O)CC(OC(=O)C)(C)C)[C@H](C2)OC(=O)C)COC(=O)CC(C)C)C
NPC170538	Withanolide A	n.a.	CHEMBL445041	11294368	470.27	-4.546	3.412	3.806	6.0	2.0	96.36	2.0	6.0	InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1	DXWHOKCXBGLTMQ-SFQAJKIESA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)(O)C
NPC17054	WVEOFQOWXHUECI-QTXLAREBSA-N	n.a.	n.a.	n.a.	570.23	-2.212	-0.127	-0.62	13.0	7.0	204.83	6.0	5.0	InChI=1S/C27H38O13/c1-9-4-16-14(11(3)25(35)36-16)5-13-10(2)15(6-12(9)13)37-27-23(34)24(20(31)18(8-29)39-27)40-26-22(33)21(32)19(30)17(7-28)38-26/h12-24,26-34H,1-8H2/t12-,13+,14-,15+,16+,17-,18-,19-,20-,21+,22-,23-,24+,26+,27-/m1/s1	WVEOFQOWXHUECI-QTXLAREBSA-N	C=C1C[C@H]2[C@H](C[C@H]3C(=C)[C@H](C[C@H]13)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C(=C)C(=O)O2
NPC170544	HMDJRTOEGJOHTB-TXJFOUMRSA-N	n.a.	n.a.	n.a.	470.38	-4.573	4.874	6.828	3.0	2.0	57.53	5.0	5.0	InChI=1S/C28H37ClO10/c1-8-9-21(33)38-20-12-18(32)14(3)22-24(37-17(6)31)28(35)15(4)26(34)39-25(28)23(29)13(2)10-11-19(27(20,22)7)36-16(5)30/h10-11,14-15,19-20,22-25,35H,2,8-9,12H2,1,3-7H3/b11-10-/t14-,15+,19-,20-,22+,23-,24-,25-,27-,28-/m0/s1	HMDJRTOEGJOHTB-TXJFOUMRSA-N	CCCC(=O)O[C@H]1CC(=O)[C@H](C)[C@@H]2[C@@H]([C@]3([C@H](C)C(=O)O[C@H]3[C@H](C(=C)/C=C\[C@@H]([C@@]12C)OC(=O)C)Cl)O)OC(=O)C
NPC170546	12-Acetoxytremetone	2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl acetate	CHEMBL463664	489943	260.1	-2.756	1.965	2.241	4.0	0.0	52.6	5.0	2.0	InChI=1S/C15H16O4/c1-9(8-18-11(3)17)15-7-13-6-12(10(2)16)4-5-14(13)19-15/h4-6,15H,1,7-8H2,2-3H3/t15-/m1/s1	CMOGDVKTFYEQGC-OAHLLOKOSA-N	C=C(COC(=O)C)[C@H]1Cc2cc(ccc2O1)C(=O)C
NPC170560	LNPWCBPVYQFSHY-YTULECCCSA-N	n.a.	n.a.	n.a.	734.5	-4.675	4.488	5.015	10.0	6.0	158.3	6.0	7.0	InChI=1S/C42H70O10/c1-22(2)23-10-14-38(5)18-19-42(9)40(7)16-11-26-37(3,4)28(13-15-39(26,6)27(40)12-17-41(42,8)34(23)38)51-36-32(48)30(46)33(25(20-43)50-36)52-35-31(47)29(45)24(44)21-49-35/h23-36,43-48H,1,10-21H2,2-9H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34-,35+,36+,38-,39-,40-,41-,42+/m1/s1	LNPWCBPVYQFSHY-YTULECCCSA-N	C=C(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@H](CC[C@@]5(C)[C@@H]4CC[C@]3(C)[C@H]12)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](CO)O1)O[C@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O
NPC170561	Spirodysin	[(2S,3S,3'aR,7'aS)-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]-2-yl] acetate	CHEMBL524990	21597173	276.17	-4.843	3.593	4.394	3.0	0.0	35.53	2.0	3.0	InChI=1S/C17H24O3/c1-11-5-6-14-13(9-11)10-17(16(14,3)4)7-8-19-15(17)20-12(2)18/h7-9,13-15H,5-6,10H2,1-4H3/t13-,14-,15+,17+/m1/s1	RKESVMAKJCXBAO-AIANPOQGSA-N	CC(=O)O[C@@H]1OC=C[C@@]21C[C@@H]1[C@H](C2(C)C)CCC(=C1)C
NPC170583	Retrofractamide A	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide	CHEMBL255152	11012859	327.18	-4.489	3.992	4.024	4.0	1.0	47.56	9.0	2.0	InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+	BPSWISYORIWKCT-FCGWLDPVSA-N	CC(C)CN=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)O
NPC170590	UYKJDDXZIMXQNB-BXUZGUMPSA-N	n.a.	n.a.	101577343	414.13	-5.132	3.38	3.385	8.0	0.0	81.68	5.0	5.0	InChI=1S/C22H22O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14-/m1/s1	UYKJDDXZIMXQNB-BXUZGUMPSA-N	C[C@@H]1[C@@H](COC1=O)C(c1cc(c2c(c1)OCO2)OC)c1cc(c2c(c1)OCO2)OC
NPC170595	Methylscutelloside	n.a.	CHEMBL1779141	54586746	394.15	-1.764	-0.609	-1.406	11.0	6.0	167.53	4.0	5.0	InChI=1S/C16H26O11/c1-23-12-5-2-7-24-4-16(22,13(12)21)8(5)14(26-7)27-15-11(20)10(19)9(18)6(3-17)25-15/h5-15,17-22H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1	PQSWEAAJVJWACO-AOXRJVLFSA-N	CO[C@H]1[C@@H]2C[C@@H]3OC[C@]([C@H]2[C@@H](O3)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)([C@@H]1O)O
NPC170597	UKRDIRUVTNZWOU-AHTWRUMCSA-N	n.a.	n.a.	9830005	592.22	-2.832	0.525	1.425	13.0	7.0	204.83	11.0	4.0	InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-12-11-16-5-3-2-4-6-16)40-20(14-30)26(27)41-21(33)10-8-17-7-9-18(31)19(32)13-17/h2-10,13,15,20,22-32,34-37H,11-12,14H2,1H3/b10-8+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1	UKRDIRUVTNZWOU-AHTWRUMCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O)O)O
NPC170598	HVWCEUHZKLPKRE-XIBKSJEISA-N	n.a.	n.a.	6433496	616.38	-1.295	3.594	1.326	6.0	2.0	46.94	0.0	12.0	InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-	HVWCEUHZKLPKRE-XIBKSJEISA-N	C/C=C\1/C[N+]2(C)CCC34c5ccccc5N5C6C7C8CC9C%10(CC[N+]9(C)C/C/8=C/C)c8ccccc8N(C6C(C1CC23)C45O)C7%10O
NPC1706	Eriobofuran	2,4-dimethoxydibenzofuran-3-ol	CHEMBL1080122	178939	244.07	-4.146	3.068	3.101	4.0	1.0	51.83	2.0	3.0	InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3	IPAVEOUAXMIIKX-UHFFFAOYSA-N	COc1cc2c3ccccc3oc2c(c1O)OC
NPC170605	MBOFXHVWIFULMC-BDCPWUBGSA-N	n.a.	n.a.	21767841	356.13	-3.605	2.051	2.226	6.0	0.0	78.27	3.0	5.0	InChI=1S/C20H20O6/c1-10-3-4-13-15(10)17-16(11(2)18(21)26-17)14(7-20(13)9-24-20)25-19(22)12-5-6-23-8-12/h3,5-6,8,13-17H,2,4,7,9H2,1H3/t13-,14-,15+,16-,17-,20-/m1/s1	MBOFXHVWIFULMC-BDCPWUBGSA-N	CC1=CC[C@@H]2[C@H]1[C@@H]1[C@H](C(=C)C(=O)O1)[C@@H](C[C@]12CO1)OC(=O)c1ccoc1
NPC170611	KEZXVHCIQLIBOO-CIAFOILYSA-N	n.a.	n.a.	5320533	75.07	0.15	-1.739	-2.076	2.0	0.0	23.06	0.0	0.0	InChI=1S/C39H56O3/c1-23(2)24(3)8-9-25(4)31-18-19-33-29-15-17-32-28(37(29)30-22-34(30)39(31,33)7)16-20-35(38(32,5)6)42-36(41)21-12-26-10-13-27(40)14-11-26/h10-14,21,24-25,28-35,37,40H,1,8-9,15-20,22H2,2-7H3/b21-12+	KEZXVHCIQLIBOO-CIAFOILYSA-N	C=C(C)C(C)CCC(C)C1CCC2C3CCC4C(CCC(C4(C)C)OC(=O)/C=C/c4ccc(cc4)O)C3C3CC3C12C
NPC170615	Nervonin J	n.a.	CHEMBL513483	24861907	392.22	-3.327	2.064	1.777	6.0	3.0	104.06	2.0	4.0	InChI=1S/C22H32O6/c1-10-12-6-13(24)18-21(5)16(27)7-15(26)20(3,4)17(21)14(25)9-22(18,8-12)19(10)28-11(2)23/h12-13,15-19,24,26-27H,1,6-9H2,2-5H3/t12-,13+,15+,16+,17-,18+,19-,21-,22+/m1/s1	ZCRPVWMRYCOZCH-BGNALAMCSA-N	CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31CC(=O)[C@H]1[C@@]([C@@H]3[C@H](C2)O)(C)[C@@H](O)C[C@@H](C1(C)C)O
NPC170622	KZAGLSLWTPIHTC-HBQJDUTBSA-N	n.a.	n.a.	5321727	526.24	-3.965	0.484	0.951	11.0	4.0	172.35	6.0	4.0	InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(37-14(4)29)20-24(7,21(32)19(31)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20)10-34-25/h15-17,19-22,30-33H,8-10H2,1-7H3/t15?,16-,17-,19+,20-,21-,22-,24+,25-,26+/m0/s1	KZAGLSLWTPIHTC-HBQJDUTBSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@](CC1OC(=O)C)(C2(C)C)O)OC(=O)C)OC(=O)C)O)O)O
NPC170623	ILRKKHJEINIICQ-UIAZACTHSA-O	n.a.	n.a.	46902095	822.4	-4.057	2.702	2.546	16.0	8.0	267.04	7.0	7.0	InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/p+1/t19-,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1	ILRKKHJEINIICQ-UIAZACTHSA-O	CC1(C)C2CC[C@]3(C)[C@H](C(=[OH+])C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O.N
NPC170633	Negundoin B	(2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid	CHEMBL599971	46229718	364.22	-3.694	2.326	3.673	5.0	1.0	72.83	4.0	3.0	InChI=1S/C21H32O5/c1-13-6-7-16-19(3,4)17(25-14(2)22)9-10-20(16,5)21(13)11-8-15(26-21)12-18(23)24/h12-13,16-17H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16+,17+,20+,21-/m1/s1	LLSQOJBRINBUMN-ATCRVXQASA-N	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@@]12CC/C(=C\C(=O)O)/O1)C)C
NPC170650	XHPCBLBUWVTOMU-UFANPLCHSA-N	n.a.	n.a.	10314847	334.21	-3.132	1.583	1.402	4.0	3.0	77.76	3.0	3.0	InChI=1S/C20H30O4/c1-12(10-21)13-4-6-15-14(18(13)24)5-7-16-19(15,2)9-8-17(23)20(16,3)11-22/h5,11,13,15-18,21,23-24H,1,4,6-10H2,2-3H3/t13-,15+,16-,17+,18+,19-,20+/m0/s1	XHPCBLBUWVTOMU-UFANPLCHSA-N	C=C(CO)[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@H]([C@]3(C)C=O)O)[C@@H]1O
NPC170656	AXQRRUDMDZOPGI-UHFFFAOYSA-N	n.a.	n.a.	101289916	442.38	-6.109	5.208	6.729	2.0	2.0	40.46	0.0	5.0	InChI=1S/C16H14N2O4/c1-20-11-8-7-10-15(13(11)16(19)22-3)18-9-5-4-6-12(21-2)14(9)17-10/h4-8H,1-3H3	AXQRRUDMDZOPGI-UHFFFAOYSA-N	COc1ccc2c(c1C(=O)OC)nc1cccc(c1n2)OC
NPC170658	BKMMTJMQCTUHRP-GSVOUGTGSA-N	n.a.	n.a.	80308	75.07	1.033	-1.02	-1.487	2.0	3.0	46.25	1.0	0.0	InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1	BKMMTJMQCTUHRP-GSVOUGTGSA-N	C[C@H](CO)N
NPC17066	QWENTLVUIDUAEK-HTQZYQBOSA-N	n.a.	n.a.	n.a.	186.09	-1.064	0.907	0.79	4.0	3.0	73.83	2.0	1.0	InChI=1S/C9H14O4/c1-4(2)7(10)6-5(3)8(11)13-9(6)12/h4,7-8,10-11H,1-3H3/t7-,8-/m1/s1	QWENTLVUIDUAEK-HTQZYQBOSA-N	CC(C)[C@H](C1=C(C)[C@H](O)OC1=O)O
NPC170666	GAMQIEGJRMEAEJ-BLEIWCCUSA-N	n.a.	n.a.	11968587	1058.57	-3.273	2.011	2.931	21.0	12.0	333.67	10.0	9.0	InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25-,26+,27+,28-,29+,30?,31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53+/m0/s1	GAMQIEGJRMEAEJ-BLEIWCCUSA-N	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C(C[C@@]32C)O)C(=O)O)C1(C)C)O)O)O)O
NPC170668	Kansuinin A	n.a.	CHEMBL509463	11366139	730.28	-3.394	1.574	3.115	15.0	1.0	204.33	13.0	4.0	InChI=1S/C37H46O15/c1-17-16-36(51-24(8)42)26(28(17)46-20(4)38)29(47-21(5)39)18(2)30(48-22(6)40)31(50-34(44)25-14-12-11-13-15-25)33(49-23(7)41)35(9,10)32-27(43)19(3)37(36,45)52-32/h11-15,17,19,26,28-33,45H,2,16H2,1,3-10H3/t17-,19+,26+,28-,29-,30-,31+,32-,33+,36+,37+/m0/s1	VKHCUWUNVKZFBM-PNKWBUBPSA-N	CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)[C@@]2(O[C@H](C([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)(C)C)C(=O)[C@H]2C)O)C
NPC170675	Norswertianolin	1,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one	CHEMBL512072	5281659	422.08	-3.705	-0.032	0.075	11.0	7.0	190.28	3.0	4.0	InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1	MYWLBRTZOYHDOU-FJMCMGCSSA-N	OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC170692	Eupachloroxin	n.a.	CHEMBL521767	5281448	428.12	-2.967	0.506	0.877	8.0	3.0	125.82	4.0	4.0	InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1	ZKXZLEVGQXDZEP-ZDHOEGKISA-N	C/C=C(\C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C
NPC170700	NYHDCCXVPFWHFN-DBVUQKKJSA-N	n.a.	n.a.	70698270	354.16	-3.373	1.851	1.8	6.0	2.0	80.42	5.0	4.0	InChI=1S/C20H22N2O4/c1-3-19-11-21-9-8-16(19)20(12-26-19,18(24)25-2)17-14(10-23)13-6-4-5-7-15(13)22-17/h3-7,10,16,21-22H,1,8-9,11-12H2,2H3/t16-,19+,20-/m0/s1	NYHDCCXVPFWHFN-DBVUQKKJSA-N	C=C[C@@]12CNCC[C@@H]1[C@@](CO2)(c1c(C=O)c2ccccc2[nH]1)C(=O)OC
NPC170707	CESLMJOIHBNCGO-MEYMADEWSA-N	n.a.	n.a.	21625902	750.46	-4.223	3.649	3.84	12.0	7.0	195.6	6.0	7.0	InChI=1S/C41H66O12/c1-20-28(43)30(45)32(47)34(50-20)52-27-12-14-40(7)25(38(27,4)5)11-13-39(6)22-10-15-41(17-16-37(2,3)18-23(41)21(22)8-9-26(39)40)36(49)53-35-33(48)31(46)29(44)24(19-42)51-35/h20,23-35,42-48H,8-19H2,1-7H3/t20-,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40+,41-/m1/s1	CESLMJOIHBNCGO-MEYMADEWSA-N	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C4=C(CC[C@H]23)[C@@H]2CC(C)(C)CC[C@@]2(CC4)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C1(C)C)O)O)O
NPC170727	CALDUYGLNFEUDP-NJYVYQBISA-N	n.a.	n.a.	10807249	342.18	-5.035	3.187	3.764	4.0	1.0	59.67	2.0	4.0	InChI=1S/C21H26O4/c1-13-14-6-10-21(23)19(2,8-5-9-20(21,3)18(22)24-4)16(14)12-17-15(13)7-11-25-17/h7,11-12,23H,5-6,8-10H2,1-4H3/t19-,20-,21+/m1/s1	CALDUYGLNFEUDP-NJYVYQBISA-N	Cc1c2CC[C@@]3([C@](C)(CCC[C@]3(C)C(=O)OC)c2cc2c1cco2)O
NPC170735	HZHNTXKWFDHZIG-SNVBAGLBSA-N	n.a.	n.a.	124511698	134.11	-3.459	2.578	3.444	0.0	0.0	0.0	1.0	1.0	InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4,6,10H,1,3,5,7H2,2H3/t10-/m1/s1	HZHNTXKWFDHZIG-SNVBAGLBSA-N	C=C(C)[C@H]1CCC=CC1=C
NPC170739	(2R)-2-Azaniumyl-4-Methylsulfanylbutanoate	(2R)-2-azaniumyl-4-methylsulfanylbutanoate	CHEMBL1234268	6992109;84815	149.05	-1.185	-0.352	-2.21	3.0	3.0	63.32	4.0	0.0	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1	FFEARJCKVFRZRR-SCSAIBSYSA-N	CSCC[C@H](C(=O)O)N
NPC170742	Alpha,Beta,3,4,5,2',4',6'-Octahydroxydihydrochalcone	(2R,3R)-2,3-dihydroxy-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propan-1-one	CHEMBL503706	3008614	338.06	-2.092	-0.463	-0.515	9.0	8.0	178.91	4.0	2.0	InChI=1S/C15H14O9/c16-6-3-7(17)11(8(18)4-6)14(23)15(24)12(21)5-1-9(19)13(22)10(20)2-5/h1-4,12,15-22,24H/t12-,15-/m1/s1	ZOKIDPTZJHTZQM-IUODEOHRSA-N	c1c(cc(c(c1O)O)O)[C@H]([C@H](C(=O)c1c(cc(cc1O)O)O)O)O
NPC170747	WJQQGLCBGRPHBP-SWYKBQEWSA-N	n.a.	n.a.	5319530	358.18	-3.75	1.56	2.929	5.0	1.0	72.83	11.0	0.0	InChI=1S/C21H26O5/c1-4-18(2)21(24)26-20(15-17-25-19(3)23)14-12-10-8-6-5-7-9-11-13-16-22/h8,10-14,18,20,22H,4,15-17H2,1-3H3/b10-8-,13-11+,14-12+	WJQQGLCBGRPHBP-SWYKBQEWSA-N	CCC(C)C(=O)OC(/C=C/C=C\C#CC#C/C=C/CO)CCOC(=O)C
NPC170749	[2-[4-Methyl-2-(2-Methylpropanoyloxy)Phenyl]Oxiran-2-Yl]Methyl 2-Methylbutanoate	[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate	CHEMBL1549418	354159	334.18	-5.015	3.888	4.179	5.0	0.0	65.13	9.0	2.0	InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3	DBEFONQGRSUFQO-UHFFFAOYSA-N	CCC(C(=O)OCC1(CO1)c1ccc(cc1OC(=O)C(C)C)C)C
NPC170751	Emarginatine E	n.a.	CHEMBL504165	10033345	814.28	-4.066	0.357	1.101	19.0	3.0	262.61	10.0	6.0	InChI=1S/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3/t17-,18-,25+,27-,28+,29+,30-,31+,32-,36-,37-,38+,39-/m0/s1	LTLNQRCODBLXNO-QFJFLCNASA-N	C[C@H]1[C@H](C)C(=O)O[C@H]2[C@@H]([C@@H]([C@@]3(COC(=O)C)[C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@@]4(C)COC(=O)c2cccnc12)OC(=O)C)OC(=O)C)O)O)OC(=O)c1ccc(=O)n(C)c1
NPC170775	Boscarterol G	(4R,5S)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one	CHEMBL3087759	76320823	316.2	-2.54	1.752	3.078	3.0	1.0	54.37	1.0	4.0	InChI=1S/C20H28O3/c1-10-5-6-13-16(15-12(10)7-8-19(15,3)23)20(13,4)17-14(21)9-11(2)18(17)22/h9,12-17,21,23H,1,5-8H2,2-4H3/t12-,13+,14+,15-,16+,17-,19-,20-/m0/s1	QEAMBMSEMFYHFI-TUBGJQBHSA-N	O[C@@H]1C=C(C(=O)[C@H]1[C@@]1(C)[C@H]2[C@@H]1[C@@H]1[C@H](C(=C)CC2)CC[C@]1(C)O)C
NPC170779	(-)-Licarin B	5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole	CHEMBL578403	10860310	324.14	-6.227	3.73	4.442	4.0	0.0	36.92	3.0	4.0	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m0/s1	DMMQXURQRMNSBM-NSWCWGQASA-N	C/C=C/c1cc2[C@H](C)[C@@H](c3ccc4c(c3)OCO4)Oc2c(c1)OC
NPC170780	6-Methyl-3-(2-Methyloxiran-2-Yl)-7-Oxabicyclo[4.1.0]Heptane	6-methyl-3-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane	CHEMBL1880461	232703	168.12	-1.677	0.961	1.886	2.0	0.0	25.06	1.0	3.0	InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3	RBHIUNHSNSQJNG-UHFFFAOYSA-N	CC1(OC1)C1CCC2(C(C1)O2)C
NPC170787	FMCYKVIHEKZEQY-UHFFFAOYSA-N	n.a.	n.a.	5317128	378.17	-3.373	1.897	2.13	7.0	4.0	119.12	1.0	6.0	InChI=1S/C20H26O7/c1-8(2)18-13(21)14(22)20(24)17(3)5-4-9-10(7-25-15(9)23)11(17)6-12-19(20,26-12)16(18)27-18/h8,11-14,16,21-22,24H,4-7H2,1-3H3	FMCYKVIHEKZEQY-UHFFFAOYSA-N	CC(C)C12C(C(C3(C4(C)CCC5=C(COC5=O)C4CC4C3(C1O2)O4)O)O)O
NPC170793	Ganoderal A	(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal	CHEMBL463972	13934282	436.33	-6.063	5.215	6.22	2.0	0.0	34.14	5.0	4.0	InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1	RHNFCIPJKSUUES-SPFFTVLFSA-N	O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C
NPC170799	(1S)-(-)-Verbenone	(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one	CHEMBL2426701	92874	150.1	-2.433	1.49	2.429	1.0	0.0	17.07	0.0	3.0	InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1	DCSCXTJOXBUFGB-JGVFFNPUSA-N	CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C
NPC170801	GJXJCPZVJOLKQN-DXAYDWCFSA-N	n.a.	n.a.	46938954	384.23	-4.539	3.203	3.424	4.0	2.0	70.67	1.0	5.0	InChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6,13,15-16,18,20,22,25-26H,4-5,7-12H2,1-2H3/t15-,16+,18+,20+,22+,23+,24+/m1/s1	GJXJCPZVJOLKQN-DXAYDWCFSA-N	C[C@]12CC[C@@H](C[C@H]1CCC1=C3C[C@@H]([C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@H]21)O)O
NPC170812	Scandenin	4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one	CHEMBL1603825	54676535	434.17	-2.632	4.131	6.324	6.0	2.0	89.13	4.0	4.0	InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3	AAKJUGSASOCUFQ-UHFFFAOYSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c2c(c(c(c3ccc(cc3)O)c(=O)o2)O)c1OC)C
NPC170814	Asiaticoside A	n.a.	CHEMBL501327	16091661	644.39	-4.816	4.176	4.393	9.0	3.0	131.75	6.0	7.0	InChI=1S/C37H56O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h13,18-19,21,23-28,30-32,39,41-42H,9-12,14-17H2,1-8H3/t19-,21-,23+,24+,25+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1	QCYLIQBVLZBPNK-WRRJDLEGSA-N	CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C=C(O[C@H]1C2)C(=O)C(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
NPC170816	SAMCEJAKBUEDLX-GFOHCRABSA-N	n.a.	n.a.	5320365	444.4	-5.506	4.753	6.359	2.0	2.0	40.46	0.0	5.0	InChI=1S/C30H52O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21?,22?,23+,24-,26+,27-,28-,29?,30+/m0/s1	SAMCEJAKBUEDLX-GFOHCRABSA-N	C[C@H]1[C@H](CCC2[C@]1(C)CCC1[C@@]2(C)CCC2(C)[C@@H]3CC(C)(C)CC[C@]3(C)[C@H](C[C@]12C)O)O
NPC170817	MWAJABGHRMTDDP-VBXABHHASA-N	n.a.	n.a.	10970891	378.28	-4.72	3.62	4.494	4.0	2.0	66.76	5.0	3.0	InChI=1S/C23H38O4/c1-15-7-8-18-22(4)11-6-10-21(2,3)17(22)9-12-23(18,5)19(15)20(26)27-14-16(25)13-24/h7,16-19,24-25H,6,8-14H2,1-5H3/t16-,17-,18+,19-,22-,23+/m0/s1	MWAJABGHRMTDDP-VBXABHHASA-N	CC1=CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1C(=O)OC[C@H](CO)O
NPC170819	OXBLVCZKDOZZOJ-UHFFFAOYSA-N	n.a.	n.a.	136880	86.02	-1.082	1.647	1.778	0.0	0.0	0.0	0.0	1.0	InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2	OXBLVCZKDOZZOJ-UHFFFAOYSA-N	C1=CSCC1
NPC170821	HVSMXONXCJBJIF-RKQHYHRCSA-N	n.a.	n.a.	10425556	574.24	-4.186	0.444	1.416	11.0	3.0	165.26	5.0	7.0	InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2/t10-,11-,12+,13-,14-/m1/s1	HVSMXONXCJBJIF-RKQHYHRCSA-N	c1cc(cc(c1CC#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC170826	NPJICTMALKLTFW-KUENWNPSSA-N	n.a.	n.a.	12309073	576.44	-5.124	5.741	6.565	6.0	4.0	99.38	9.0	5.0	InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1	NPJICTMALKLTFW-KUENWNPSSA-N	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(C)C
NPC170838	ORNMPVMTDJIPQS-ZYFKGFFNSA-N	n.a.	n.a.	n.a.	546.26	-3.519	4.054	6.611	7.0	1.0	99.13	5.0	7.0	InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22-,23+,32+,33-/m1/s1	ORNMPVMTDJIPQS-ZYFKGFFNSA-N	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)[C@H]3C[C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(\C)/C=O)(C4=O)[C@@]35Oc12)O)C
NPC170844	Combretastatin	5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol	CHEMBL246600	9895264	334.14	-2.792	2.134	1.766	6.0	2.0	77.38	7.0	2.0	InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1	LGZKGOGODCLQHG-CYBMUJFWSA-N	COc1cc(cc(c1OC)OC)[C@@H](Cc1ccc(c(c1)O)OC)O
NPC170847	XZIACDKZDCVKKQ-NNJZSTRZSA-N	n.a.	n.a.	n.a.	366.19	-2.132	1.6	1.227	5.0	0.0	49.85	1.0	5.0	InChI=1S/C22H26N2O3/c1-13-16-11-23(3)9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)17(12-27-13)15(16)10-20(22)26/h4-7,11,13,15,17,21H,8-10,12H2,1-3H3/t13-,15+,17-,21+,22-/m1/s1	XZIACDKZDCVKKQ-NNJZSTRZSA-N	C[C@@H]1C2=CN(C)CC[C@@]34c5ccccc5N(C(=O)C)[C@H]4[C@H](CO1)[C@H]2CC3=O
NPC170850	ACYWTXFPIHCNKG-QKKKNDKMSA-N	n.a.	n.a.	5319147	537.27	-5.645	2.963	3.854	8.0	1.0	94.53	6.0	5.0	InChI=1S/C31H39NO7/c1-18(33)38-30-17-27-21-10-13-29(37-4)25(15-21)24-14-20(9-12-28(24)36-3)8-11-23(35)16-22-6-5-7-26(32(22)27)31(30)39-19(2)34/h9-10,12-15,22-23,26-27,30-31,35H,5-8,11,16-17H2,1-4H3/t22-,23+,26?,27+,30?,31?/m0/s1	ACYWTXFPIHCNKG-QKKKNDKMSA-N	CC(=O)OC1C[C@@H]2c3ccc(c(-c4cc(CC[C@H](C[C@@H]5CCCC(C1OC(=O)C)N25)O)ccc4OC)c3)OC
NPC170851	RHKJIVJBQJXLBY-KOGRZZNXSA-N	n.a.	n.a.	9939858	654.18	-1.703	-0.198	-0.314	17.0	9.0	271.81	9.0	5.0	InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19+,21-,22+,23+,24-,25-,26+,28-,29+;/m1./s1	RHKJIVJBQJXLBY-KOGRZZNXSA-N	COc1cc(cc(c1[O-])OC)c1c(cc2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)[o+]1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O.Cl
NPC170860	YJKNDUBIWGQYFI-NWRWZVFGSA-N	n.a.	n.a.	n.a.	352.18	-3.569	1.116	1.497	5.0	1.0	60.85	2.0	7.0	InChI=1S/C21H24N2O3/c24-13-23-16-5-2-1-4-14(16)20-9-11-22-10-3-6-19(18(20)22)7-8-21(20,23)15(12-19)17(25)26/h1-2,4-5,13,15,18H,3,6-12H2,(H,25,26)/t15-,18-,19+,20+,21+/m0/s1	YJKNDUBIWGQYFI-NWRWZVFGSA-N	c1ccc2c(c1)[C@]13CCN4CCC[C@]5(CC[C@]3([C@@H](C5)C(=O)O)N2C=O)[C@@H]14
NPC170861	TXJTUGYAWQRATI-OTYXRUKQSA-N	n.a.	n.a.	636832	362.25	-4.191	2.923	4.355	4.0	1.0	63.6	7.0	2.0	InChI=1S/C15H24O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h7-9,14,16-19H,5-6H2,1-4H3/t9-,14+/m1/s1	TXJTUGYAWQRATI-OTYXRUKQSA-N	C[C@H](CC[C@@H](C(C)(C)O)O)c1cc(c(C)cc1O)O
NPC170862	QLTYOHMTRZEZPE-WJPQBGAJSA-N	n.a.	CHEMBL598600	46233563	374.25	-4.906	3.37	3.729	4.0	0.0	52.6	4.0	4.0	InChI=1S/C23H34O4/c1-14-16-7-8-18-21(3)10-6-11-22(4,20(25)26-5)17(21)9-12-23(18,13-16)19(14)27-15(2)24/h16-19H,1,6-13H2,2-5H3/t16-,17+,18+,19+,21-,22-,23-/m1/s1	QLTYOHMTRZEZPE-WJPQBGAJSA-N	C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)([C@H]4CC[C@]3(C2)[C@H]1OC(=O)C)C(=O)OC
NPC170874	LJHYCABROUGORR-ZYWPFBEMSA-N	n.a.	n.a.	102004689	534.28	-4.284	3.375	4.056	9.0	1.0	124.8	12.0	4.0	InChI=1S/C29H42O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h12,17-18,22-24H,7-11,13-16H2,1-6H3/t17?,18-,22+,23-,24+,27+,28+,29+/m1/s1	LJHYCABROUGORR-ZYWPFBEMSA-N	CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@@H]([C@]2(COC(=O)C)[C@@H]1CCC[C@@]12CO1)OC(=O)C)C1=CC(=O)OC1
NPC170880	Abamectin Component B1A	n.a.	CHEMBL1630577	6434889	872.49	-5.505	3.887	5.298	14.0	3.0	170.06	8.0	7.0	InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1	RRZXIRBKKLTSOM-XPNPUAGNSA-N	CC[C@H](C)[C@@H]1[C@@H](C)C=C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@@H](C(=C[C@@H](C(=O)O3)[C@]45O)C)O)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)OC)O2)O1
NPC170894	KJOAIBPHMYWAOX-LRKRLNGWSA-N	n.a.	n.a.	n.a.	384.34	-6.692	6.002	6.86	1.0	1.0	20.23	4.0	4.0	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,10,18-21,23-25,28H,7,9,11-17H2,1-5H3/b8-6+/t19-,20-,21-,23+,24-,25-,26-,27+/m0/s1	KJOAIBPHMYWAOX-LRKRLNGWSA-N	CC(C)C/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC17090	GRCNFEURKCEQGN-FXBHKIKWSA-N	n.a.	n.a.	n.a.	582.49	-5.964	4.556	9.065	6.0	5.0	114.29	29.0	1.0	InChI=1S/C35H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-33(38)34(39)26-21-20-23-31(36)22-17-16-18-24-32(37)28-30-27-29(2)41-35(30)40/h27,29,31-34,36-39H,3-26,28H2,1-2H3/t29-,31+,32+,33-,34+/m0/s1	GRCNFEURKCEQGN-FXBHKIKWSA-N	CCCCCCCCCCCCCCCC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@H](C)OC1=O)O)O)O)O
NPC170904	WBQGCPAFYRVWIF-UHFFFAOYSA-N	n.a.	n.a.	11571998	206.06	-2.339	1.187	1.382	4.0	2.0	70.67	0.0	2.0	InChI=1S/C11H10O4/c1-5-3-9(13)7-4-8(12)6(2)10(14)11(7)15-5/h3-4,12,14H,1-2H3	WBQGCPAFYRVWIF-UHFFFAOYSA-N	Cc1cc(=O)c2cc(c(C)c(c2o1)O)O
NPC170907	DZTRDRPCROOSOG-AWEZNQCLSA-N	n.a.	n.a.	160490	314.12	-3.855	2.657	3.939	5.0	2.0	75.99	2.0	3.0	InChI=1S/C18H18O5/c1-9-16(20)10(2)18-15(17(9)21)13(19)8-14(23-18)11-4-6-12(22-3)7-5-11/h4-7,14,20-21H,8H2,1-3H3/t14-/m0/s1	DZTRDRPCROOSOG-AWEZNQCLSA-N	Cc1c(c(C)c2c(C(=O)C[C@@H](c3ccc(cc3)OC)O2)c1O)O
NPC17091	BEVUYDDYQDLBAY-ZZXKWVIFSA-N	n.a.	n.a.	n.a.	286.08	-3.061	2.569	2.575	5.0	3.0	86.99	4.0	2.0	InChI=1S/C16H14O5/c1-21-16-7-4-11(8-15(16)20)13(18)6-3-10-2-5-12(17)9-14(10)19/h2-9,17,19-20H,1H3/b6-3+	BEVUYDDYQDLBAY-ZZXKWVIFSA-N	COc1ccc(cc1O)C(=O)/C=C/c1ccc(cc1O)O
NPC170913	HCTXZDQPRLPYOB-RTWAWAEBSA-N	n.a.	n.a.	n.a.	383.25	-6.022	4.671	6.462	4.0	1.0	47.56	8.0	3.0	InChI=1S/C24H33NO3/c1-16(2)6-5-7-18-8-10-20(21(12-18)24(26)25-14-17(3)4)19-9-11-22-23(13-19)28-15-27-22/h6,8-9,11,13,17,20-21H,5,7,10,12,14-15H2,1-4H3,(H,25,26)/t20-,21+/m1/s1	HCTXZDQPRLPYOB-RTWAWAEBSA-N	CC(=CCCC1=CC[C@H](c2ccc3c(c2)OCO3)[C@H](C1)C(=NCC(C)C)O)C
NPC170914	UFEJKYYYVXYMMS-UHFFFAOYSA-N	n.a.	n.a.	30536	75.03	0.569	-0.957	-0.989	3.0	2.0	49.33	1.0	0.0	InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)	UFEJKYYYVXYMMS-UHFFFAOYSA-N	CNC(=O)O
NPC170932	NOZQEJFGIXKUPM-UHFFFAOYSA-N	n.a.	n.a.	12444939	344.05	-4.094	2.636	2.795	8.0	3.0	118.59	2.0	4.0	InChI=1S/C17H12O8/c1-22-17-13(21)12-10(20)5-11-15(24-6-23-11)16(12)25-14(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3	NOZQEJFGIXKUPM-UHFFFAOYSA-N	COc1c(=O)c2c(cc3c(c2oc1c1ccc(c(c1)O)O)OCO3)O
NPC17095	KDAYUPCSRRZKKN-DCAQKATOSA-N	n.a.	n.a.	15344845	528.95	-4.104	2.552	3.996	5.0	1.0	62.3	12.0	1.0	InChI=1S/C16H21Cl6N3O2S/c1-9(15(17,18)19)6-11(14(27)24-8-12-23-4-5-28-12)25(3)13(26)7-10(2)16(20,21)22/h4-5,9-11H,6-8H2,1-3H3,(H,24,27)/t9-,10-,11-/m0/s1	KDAYUPCSRRZKKN-DCAQKATOSA-N	C[C@@H](C[C@@H](C(=NCc1nccs1)O)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
NPC170953	GKQGIQVSMCHAFX-IBEHDNSVSA-N	n.a.	n.a.	88687	312.16	-2.165	1.748	1.373	6.0	4.0	99.38	4.0	2.0	InChI=1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1	GKQGIQVSMCHAFX-IBEHDNSVSA-N	CC(C)c1ccc(C)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC170967	FUTSRKUYVFCLHC-SECBINFHSA-N	n.a.	n.a.	n.a.	208.11	-2.233	2.641	2.772	3.0	1.0	46.53	4.0	1.0	InChI=1S/C12H16O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h4-6,9,14H,7H2,1-3H3/t9-/m1/s1	FUTSRKUYVFCLHC-SECBINFHSA-N	Cc1ccc([C@H](C)COC(=O)C)c(c1)O
NPC170968	PPMQUFLMNXJPDP-KTDVFLSKSA-N	n.a.	n.a.	71605762	1046.53	-3.09	0.13	0.703	22.0	12.0	342.9	14.0	9.0	InChI=1S/C51H82O22/c1-7-26(55)28-16-23(2)51(73-28)15-14-48(5)25-8-9-31-46(3,24(25)10-13-49(48,51)6)12-11-32(47(31,4)20-53)70-42-38(62)36(60)35(59)30(69-42)19-66-43-39(33(57)27(56)18-65-43)71-44-40(37(61)34(58)29(17-52)68-44)72-45-41(63)50(64,21-54)22-67-45/h23,27-45,52-54,56-64H,7-22H2,1-6H3/t23-,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51+/m1/s1	PPMQUFLMNXJPDP-KTDVFLSKSA-N	CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H]([C@](C)(CO)[C@@H]2CC4)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@@](CO)(CO3)O)O)O2)O)O)O)O1
NPC170974	Charantoside V	n.a.	CHEMBL266062	23626171	632.43	-5.011	4.361	5.385	8.0	4.0	117.84	8.0	6.0	InChI=1S/C37H60O8/c1-21(2)17-23(42-8)18-22(3)24-11-13-35(7)26-12-14-37-27(36(26,20-43-37)16-15-34(24,35)6)9-10-28(33(37,4)5)45-32-31(41)30(40)29(39)25(19-38)44-32/h12,14,17,22-32,38-41H,9-11,13,15-16,18-20H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,34-,35+,36+,37-/m1/s1	NMIXDARFKVGBJR-SXMBAHHVSA-N	CO[C@H](C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@]2([C@H]3CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC1)C)C)C=C(C)C
NPC170979	BGIBVSAIZCYFGM-UHFFFAOYSA-N	n.a.	n.a.	11823074	311.12	-4.247	3.01	2.742	5.0	0.0	49.69	3.0	4.0	InChI=1S/C18H17NO4/c1-21-13-9-12-11-6-4-5-10-7-8-19(15(10)11)18(20)14(12)17(23-3)16(13)22-2/h4-6,9H,7-8H2,1-3H3	BGIBVSAIZCYFGM-UHFFFAOYSA-N	COc1cc2c3cccc4CCn(c34)c(=O)c2c(c1OC)OC
NPC170983	CSQGINGXEBQJPA-UHFFFAOYSA-N	n.a.	n.a.	586459	196.07	-0.419	-0.46	0.181	4.0	2.0	66.76	4.0	1.0	InChI=1S/C10H12O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,11,13H,4,6H2,1H3	CSQGINGXEBQJPA-UHFFFAOYSA-N	COc1cc(ccc1O)CC(=O)CO
NPC170984	KUXJXOUSJBCRRS-FQVDFKQVSA-N	n.a.	n.a.	11968905	672.23	-1.86	-0.493	-0.375	17.0	9.0	271.59	13.0	4.0	InChI=1S/C30H40O17/c1-2-15-16(9-20(34)46-29-25(39)23(37)21(35)18(10-31)44-29)17(27(41)42-8-7-13-3-5-14(33)6-4-13)12-43-28(15)47-30-26(40)24(38)22(36)19(11-32)45-30/h2-6,12,16,18-19,21-26,28-33,35-40H,7-11H2,1H3/b15-2+/t16-,18+,19+,21-,22+,23-,24-,25+,26+,28-,29-,30-/m0/s1	KUXJXOUSJBCRRS-FQVDFKQVSA-N	C/C=C/1\[C@H](CC(=O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OCCc1ccc(cc1)O
NPC170985	GVGJRXSJJHLPGZ-DZAVYMGKSA-N	n.a.	CHEMBL591464	159930	318.22	-3.485	2.685	2.81	3.0	2.0	57.53	1.0	4.0	InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1	GVGJRXSJJHLPGZ-DZAVYMGKSA-N	C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O
NPC170997	QVXFIBXCQCYPLP-BBIBOMAQSA-N	n.a.	n.a.	21636148	642.22	-3.018	-0.635	-0.552	16.0	6.0	245.04	7.0	6.0	InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27-,28+,29-/m0/s1	QVXFIBXCQCYPLP-BBIBOMAQSA-N	CC1=C(C(=O)C[C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]4[C@H](C(=O)O1)OC(=O)C)([C@H]([C@@H]([C@H]23)O)O)C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC17100	XICSGZYDUFXNEH-UHFFFAOYSA-N	n.a.	n.a.	12232587	388.09	-4.274	2.644	4.244	6.0	4.0	115.06	1.0	4.0	InChI=1S/C23H16O6/c1-10-14(22(28)18-12(20(10)26)5-3-7-16(18)24)9-15-11(2)21(27)13-6-4-8-17(25)19(13)23(15)29/h3-8,24-25H,9H2,1-2H3	XICSGZYDUFXNEH-UHFFFAOYSA-N	CC1=C(CC2=C(C)C(=O)c3cccc(c3C2=O)O)C(=O)c2c(cccc2O)C1=O
NPC171009	IPWQJEONCUFCOR-QQDAUNKRSA-N	n.a.	n.a.	n.a.	710.34	-4.364	2.434	2.256	13.0	4.0	169.38	11.0	8.0	InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23?,25-,26-,28?,29-,30?,31-,34?,35-,36+,37-,38-/m0/s1	IPWQJEONCUFCOR-QQDAUNKRSA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34C5C[C@@H]6[C@H](C[C@@](C5[C@H]6OC(=O)C)([C@]([C@H](C23)OC)(C14)O)O)OC)OC)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O
NPC17101	Pallidisetin B	(Z)-1-(6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-phenylprop-2-en-1-one	CHEMBL487799	10450051	342.13	-5.136	3.989	4.638	3.0	1.0	46.53	4.0	4.0	InChI=1S/C23H18O3/c24-18-13-19(21(25)12-11-16-7-3-1-4-8-16)20-15-22(26-23(20)14-18)17-9-5-2-6-10-17/h1-14,22,24H,15H2/b12-11-	AMKOJZYLWZDFIY-QXMHVHEDSA-N	c1ccc(cc1)/C=C\C(=O)c1cc(cc2c1CC(c1ccccc1)O2)O
NPC171010	1,6,7-Trihydroxy-2,3-Dimethoxyxanthone	1,6,7-trihydroxy-2,3-dimethoxyxanthen-9-one	CHEMBL2436929	12133316	304.06	-3.324	2.126	2.053	7.0	3.0	109.36	2.0	3.0	InChI=1S/C15H12O7/c1-20-11-5-10-12(14(19)15(11)21-2)13(18)6-3-7(16)8(17)4-9(6)22-10/h3-5,16-17,19H,1-2H3	TZKSXJLHDJMYHG-UHFFFAOYSA-N	COc1cc2oc3cc(O)c(cc3c(=O)c2c(c1OC)O)O
NPC171014	Bufalin	5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one	CHEMBL399680	9547215	386.25	-4.428	3.239	3.789	4.0	2.0	70.67	1.0	5.0	InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1	QEEBRPGZBVVINN-BMPKRDENSA-N	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C
NPC171034	WVJZWGBZQIZLSZ-KLGRDHRDSA-N	n.a.	n.a.	442311	322.14	-3.088	1.104	1.489	6.0	0.0	77.66	2.0	4.0	InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1	WVJZWGBZQIZLSZ-KLGRDHRDSA-N	C=C1[C@@H]2[C@@H](C[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]([C@H]2OC1=O)O4)O3)OC(=O)C
NPC171048	RACGRCLGVYXIAO-BUTRMIIQSA-N	n.a.	n.a.	n.a.	412.12	-3.34	1.746	3.857	8.0	5.0	144.52	3.0	4.0	InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17+,22+/m1/s1	RACGRCLGVYXIAO-BUTRMIIQSA-N	CC[C@@]1(C[C@H](c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)[C@H]1C(=O)OC)O)O
NPC17105	2-[(1S,6R)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-Dihydroxyphenyl)-3-Methylcyclohex-2-En-1-Yl]-1,3,5A,8-Tetrahydroxy-10A-(3-Methylbut-2-Enyl)-[1]Benzofuro[3,2-B]Chromen-11-One	2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one	CHEMBL1588549	23641096	708.22	-2.832	3.09	6.601	12.0	8.0	214.44	6.0	7.0	InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25?,26-,33+,39?,40?/m0/s1	SUOXGDJCEWTZIZ-BQXUNMGUSA-N	CC(=CCC12C(=O)c3c(cc(c([C@H]4C=C(C)CC(c5ccc(cc5O)O)[C@H]4C(=O)c4ccc(cc4O)O)c3O)O)OC1(c1ccc(cc1O2)O)O)C
NPC171059	RNPABQVCNAUEIY-GUQYYFCISA-N	n.a.	n.a.	442976	509.3	-3.145	0.857	1.01	9.0	7.0	154.08	0.0	7.0	InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1	RNPABQVCNAUEIY-GUQYYFCISA-N	C[C@H]1CC[C@H]2[C@](C)([C@@H]3[C@@H](C[NH+]2C1)[C@@H]1C[C@@]24[C@@H]([C@@H](C[C@H]5[C@]2(C)CC[C@@H]([C@@]5(O)O4)O)O)[C@@]1([C@H]([C@@H]3O)O)O)O
NPC171063	RLOFJQUNRHTUJT-YYAIYOOFSA-N	n.a.	n.a.	101427059	1074.52	-2.904	0.404	0.912	23.0	14.0	374.13	12.0	9.0	InChI=1S/C52H82O23/c1-21-9-12-52(14-13-50(5)23(24(52)15-21)7-8-30-48(3)16-25(55)42(66)49(4,20-54)29(48)10-11-51(30,50)6)47(67)75-45-37(63)34(60)33(59)28(72-45)19-69-43-38(64)35(61)40(27(17-53)71-43)73-46-39(65)41(31(57)22(2)70-46)74-44-36(62)32(58)26(56)18-68-44/h7,22,24-46,53-66H,1,8-20H2,2-6H3/t22-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,48-,49-,50+,51+,52-/m0/s1	RLOFJQUNRHTUJT-YYAIYOOFSA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O1)O)O)O
NPC171064	ZEMPKEQAKRGZGQ-GXCCKLQBSA-N	n.a.	n.a.	5322148	932.77	-3.989	6.403	12.933	9.0	3.0	139.59	53.0	0.0	InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25+,35-26+,36-27+	ZEMPKEQAKRGZGQ-GXCCKLQBSA-N	CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)O)OC(=O)CCCCCCC/C=C/CC(CCCCCC)O)O
NPC171065	IECIGJUPCKCYMX-UCULWXDGSA-N	n.a.	n.a.	n.a.	800.11	-2.277	1.467	1.714	22.0	13.0	385.26	13.0	5.0	InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35-/m1/s1	IECIGJUPCKCYMX-UCULWXDGSA-N	c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)O[C@@H]1[C@@H](C[C@@](C[C@H]1OC(=O)c1cc(c(c(c1)O)O)O)(C(=O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
NPC171069	CMHDLIJKTBWHGX-COXSAYEESA-N	n.a.	n.a.	n.a.	1234.6	-3.116	2.223	1.937	27.0	14.0	411.05	19.0	10.0	InChI=1S/C59H94O27/c1-22(20-76-53-46(71)43(68)39(64)34(18-60)81-53)8-11-32-23(2)37-33(80-32)17-31-29-10-9-27-16-28(12-14-58(27,6)30(29)13-15-59(31,37)7)79-57-52(86-54-47(72)42(67)38(63)24(3)77-54)51(41(66)36(83-57)21-75-26(5)62)85-55-49(74)45(70)50(25(4)78-55)84-56-48(73)44(69)40(65)35(19-61)82-56/h9,22,24-25,28-31,33-57,60-61,63-74H,8,10-21H2,1-7H3/t22-,24+,25+,28-,29-,30-,31+,33-,34+,35+,36+,37-,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-,55-,56-,57+,58-,59-/m1/s1	CMHDLIJKTBWHGX-COXSAYEESA-N	C[C@H](CCC1=C(C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5(C)[C@@H]4CC[C@@]23C)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](COC(=O)C)O2)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC171073	VNONINPVFQTJOC-OKJXOJKZSA-N	n.a.	CHEMBL2036082	10653210	868.48	-4.272	2.84	3.195	16.0	8.0	235.68	7.0	9.0	InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1	VNONINPVFQTJOC-OKJXOJKZSA-N	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1
NPC171082	VDYMGLBSIBHGCP-UHFFFAOYSA-N	n.a.	n.a.	5321617	264.08	-6.967	3.862	4.605	3.0	0.0	43.35	0.0	4.0	InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-14(12)17(18)20-15-10(2)8-19-16(13)15/h3-8H,1-2H3	VDYMGLBSIBHGCP-UHFFFAOYSA-N	Cc1cccc2c1ccc1c2c(=O)oc2c(C)coc12
NPC171088	GTPHHLBEAVQTMM-UIOOFZCWSA-N	n.a.	n.a.	n.a.	558.14	-5.455	1.495	2.287	13.0	0.0	167.03	13.0	3.0	InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26-/m0/s1	GTPHHLBEAVQTMM-UIOOFZCWSA-N	CC(=O)Oc1cc(c2C[C@@H]([C@H](c3cc(c(c(c3)OC(=O)C)OC(=O)C)OC(=O)C)Oc2c1)OC(=O)C)OC(=O)C
NPC171116	3'-O-Acetyl-2'-Deoxythymidine	[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate	CHEMBL266234	464365	284.1	-1.206	-0.344	-0.625	8.0	2.0	110.62	4.0	2.0	InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1	IRFKBRPHBYCMQU-IVZWLZJFSA-N	OC[C@H]1O[C@H](C[C@@H]1OC(=O)C)n1cc(C)c(nc1=O)O
NPC171125	YMUOZXZDDBRJEP-WLWLIVMJSA-N	n.a.	n.a.	906261	262.12	-2.916	1.162	0.853	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12+,13-,14+/m1/s1	YMUOZXZDDBRJEP-WLWLIVMJSA-N	CC1=C2C(=O)C=C(C)[C@@H]2[C@H]2[C@H]([C@@H](C)C(=O)O2)[C@@H](C1)O
NPC171126	DUDKFSOZKFNNCE-FEHGIAQLSA-N	n.a.	CHEMBL456431	15513541	400.22	-4.545	2.774	3.275	5.0	2.0	83.2	1.0	6.0	InChI=1S/C24H32O5/c1-22-8-7-15(25)9-14(22)4-5-16-18(22)10-19(26)23(2)17(11-20-24(16,23)29-20)13-3-6-21(27)28-12-13/h3,6,12,14-20,25-26H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,22+,23+,24-/m1/s1	DUDKFSOZKFNNCE-FEHGIAQLSA-N	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C
NPC171129	YXCHLPYSHIGKCF-LWTWDPAYSA-N	n.a.	n.a.	n.a.	488.35	-4.0	3.713	4.296	5.0	4.0	97.99	1.0	5.0	InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-26(4)18(23(30)29(17,7)35)8-9-20-27(26,5)12-11-19-25(2,3)21(31)16-22(32)28(19,20)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1	YXCHLPYSHIGKCF-LWTWDPAYSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](C[C@@H]([C@]43C)O)O)[C@@H]2[C@]1(C)O)C(=O)O
NPC171134	Fucatoside A	[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CHEMBL1077833	44254697	610.19	-2.196	-0.023	0.153	15.0	9.0	245.29	12.0	4.0	InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)22(36)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1	MNAIMEPYDVJSJU-WLJWCVHXSA-N	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
NPC171135	Asimicin	(2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one	CHEMBL606053	46931063	594.45	-4.749	4.924	7.92	7.0	4.0	112.52	23.0	3.0	InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29?,30?,31?,32?,33?,34?/m1/s1	YVZIPERWMPDEIZ-PZHNDOPMSA-N	CCCCCCCCCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCC[C@@H](CC1=C[C@H](OC1=O)C)O)O)O
NPC171137	Ponasterone A	(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one	CHEMBL549789	115127	464.31	-3.895	1.631	2.573	6.0	5.0	118.22	5.0	4.0	InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1	PJYYBCXMCWDUAZ-JJJZTNILSA-N	CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O)O
NPC171145	DAEFUOXKPZLQMM-YCIXBJDUSA-N	n.a.	n.a.	n.a.	622.48	-4.311	5.062	8.975	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32-,33+,34+,35+,36+/m1/s1	DAEFUOXKPZLQMM-YCIXBJDUSA-N	CCCCCC[C@@H](CCC[C@H]([C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@H](CCCCCCCCCCCCC3=C[C@@H](C)OC3=O)O)O2)O1)O)O
NPC171147	LOBTUTHTMBAWQV-WHGUNTRQSA-N	n.a.	n.a.	n.a.	392.22	-3.928	2.111	2.381	6.0	2.0	93.06	2.0	2.0	InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/b13-9+,14-10+/t17-,18-,19+,20-,22+/m1/s1	LOBTUTHTMBAWQV-WHGUNTRQSA-N	C/C/1=C\CC[C@@](C)([C@@H](C[C@@H]2C(=C)C(=O)O[C@H]2[C@H](/C(=C/CC1)/C)OC(=O)C)O)O
NPC171148	4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-Hydroxy-2,6,6-Trimethylcyclohex-2-En-1-Yl)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethylcyclohex-3-En-1-Ol	4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol	CHEMBL1979448	5368396	568.43	-4.419	4.421	5.611	2.0	2.0	40.46	10.0	2.0	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+	KBPHJBAIARWVSC-DKLMTRRASA-N	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1C(=CC(CC1(C)C)O)C)\C
NPC171158	VDNOJCIJTVZCTC-IWSPIJDZSA-N	n.a.	n.a.	n.a.	170.09	-2.319	0.844	0.856	3.0	0.0	27.69	0.0	3.0	InChI=1S/C9H14O3/c1-8-6-7-9(12-8,2-4-10-7)3-5-11-8/h7H,2-6H2,1H3/t7-,8-,9-/m1/s1	VDNOJCIJTVZCTC-IWSPIJDZSA-N	C[C@@]12C[C@@H]3[C@@](CCO3)(CCO1)O2
NPC171166	SPRXHKASMRXNPC-WTBIFLSVSA-N	n.a.	n.a.	5358585	804.32	-4.389	2.524	2.355	17.0	3.0	224.57	13.0	7.0	InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-32(46)35(53-23(5)42)33(21(3)51-38)55-37-31(45)34(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20?,21?,25+,26+,27-,28+,30?,31?,32?,33?,34?,35?,37?,38?,39+,40?/m0/s1	SPRXHKASMRXNPC-WTBIFLSVSA-N	C[C@H]1COC2(C[C@H]1OC(=O)/C=C/c1ccccc1)[C@@]1(CO1)[C@@H]1CC[C@H](C[C@@H]1O2)C(=O)OC1C(C(C(C(C)O1)OC1C(C(C(C(C)O1)O)OC(=O)C)O)OC(=O)C)O
NPC171171	Bufotenine	3-[2-(dimethylamino)ethyl]-1H-indol-5-ol	CHEMBL416526	10257	204.13	-1.491	1.062	1.612	3.0	2.0	39.26	3.0	2.0	InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3	VTTONGPRPXSUTJ-UHFFFAOYSA-N	CN(C)CCc1c[nH]c2ccc(cc12)O
NPC171174	Goniothalamicin	(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one	CHEMBL504825	44593503	596.47	-6.485	4.368	7.962	7.0	5.0	123.52	26.0	2.0	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1	NBVJDUCRUAUMAA-CGWDHHCXSA-N	CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
NPC171175	BHLIFYSVSGTVMZ-MDSWOMCASA-N	n.a.	n.a.	101614311	440.4	-6.587	6.029	7.723	1.0	1.0	20.23	5.0	5.0	InChI=1S/C31H52O/c1-8-23(20(2)3)10-9-21(4)24-13-15-29(7)27-12-11-25-22(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h8,20-22,24-27,32H,9-19H2,1-7H3/b23-8-/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1	BHLIFYSVSGTVMZ-MDSWOMCASA-N	C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O)\C(C)C
NPC171177	LYYZHTMIOBQOQX-NFPVUPBZSA-N	n.a.	n.a.	101366732	285.1	-3.904	2.142	1.951	5.0	0.0	49.28	0.0	6.0	InChI=1S/C16H15NO4/c1-2-13-16(3-4-17-13)9-6-12-11(18-7-19-12)5-8(9)15-20-10(1)14(16)21-15/h5-6,10,14-15H,1-4,7H2/t10-,14-,15?,16+/m1/s1	LYYZHTMIOBQOQX-NFPVUPBZSA-N	C1CC2=NCC[C@@]32c2cc4c(cc2C2O[C@H]1[C@H]3O2)OCO4
NPC171188	Butanedione	butane-2,3-dione	CHEMBL365809	650	86.04	0.635	-0.07	-0.161	2.0	0.0	34.14	1.0	0.0	InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	QSJXEFYPDANLFS-UHFFFAOYSA-N	CC(=O)C(=O)C
NPC171192	NKDFYOWSKOHCCO-WCSUJQKGSA-N	n.a.	n.a.	5459151	480.31	-2.997	0.198	1.165	7.0	6.0	138.45	5.0	4.0	InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21?,22?,24+,25+,26+,27?/m0/s1	NKDFYOWSKOHCCO-WCSUJQKGSA-N	CC(C)(CCC([C@@](C)(C1CCC2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)C3CC[C@]12C)O)O)O)O)O)O
NPC171195	BKOOMYPCSUNDGP-UHFFFAOYSA-N	n.a.	n.a.	10553	70.08	-2.554	2.555	2.968	0.0	0.0	0.0	0.0	0.0	InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3	BKOOMYPCSUNDGP-UHFFFAOYSA-N	CC=C(C)C
NPC1712	PFLDHZMNADJRRZ-GFAWZACZSA-N	n.a.	n.a.	101781232	786.2	-4.318	0.745	2.081	19.0	10.0	304.96	11.0	6.0	InChI=1S/C37H38O19/c1-14-27(44)30(47)32(49)36(52-14)51-13-24-28(45)31(48)35(55-25(43)8-4-15-3-6-19(40)22(9-15)50-2)37(54-24)56-34-29(46)26-21(42)11-17(38)12-23(26)53-33(34)16-5-7-18(39)20(41)10-16/h3-12,14,24,27-28,30-32,35-42,44-45,47-49H,13H2,1-2H3/b8-4+/t14-,24+,27-,28+,30+,31-,32+,35+,36+,37-/m0/s1	PFLDHZMNADJRRZ-GFAWZACZSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)O)O)O1)O)O)O
NPC171203	Katonic Acid	(2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid	CHEMBL490528	9804114	456.36	-4.725	4.62	6.044	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1	JZFSMVXQUWRSIW-MCLQAGPZSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@H]1O
NPC171204	Acetyl Neobritannilactone B	[(3aR,4S,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate	CHEMBL520114	11962128	290.15	-3.537	2.695	2.507	4.0	0.0	52.6	2.0	2.0	InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16+/m0/s1	UPNVKIZABMRHNR-LFLWPQTJSA-N	CC(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2[C@@H]1C(=C)C(=O)O2)/C)/C
NPC171207	NQEPRIPSHBTYJA-BAENWPLBSA-N	n.a.	CHEMBL3577223	23252572	532.23	-3.974	2.397	3.267	10.0	1.0	134.66	10.0	4.0	InChI=1S/C28H36O10/c1-16(29)34-15-27-21(35-17(2)30)12-13-26(6,33)28(27)23(36-18(3)31)20(25(4,5)38-28)14-22(27)37-24(32)19-10-8-7-9-11-19/h7-11,20-23,33H,12-15H2,1-6H3/t20-,21+,22+,23-,26+,27+,28+/m1/s1	NQEPRIPSHBTYJA-BAENWPLBSA-N	CC(=O)OC[C@]12[C@H](CC[C@@](C)([C@]32[C@@H]([C@@H](C[C@@H]1OC(=O)c1ccccc1)C(C)(C)O3)OC(=O)C)O)OC(=O)C
NPC171225	Ylangenol	n.a.	CHEMBL465430	44567115	220.18	-3.638	4.058	3.902	1.0	1.0	20.23	2.0	4.0	InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3/t11-,12+,13+,14?,15?/m0/s1	JIXPRNKLOIEGFI-JIPNABBHSA-N	OCC1=CC[C@@H]2[C@@H]3C1C2(C)CC[C@H]3C(C)C
NPC171240	KIYQGIHXABMIHF-WSTLGDPDSA-N	n.a.	n.a.	53359310	288.25	-4.865	4.463	5.315	1.0	0.0	17.07	5.0	2.0	InChI=1S/C20H32O/c1-14(2)17-10-11-20(5)13-18(15(3)7-6-12-21)16(4)8-9-19(17)20/h12,15,17,19H,1,6-11,13H2,2-5H3/t15-,17-,19+,20-/m1/s1	KIYQGIHXABMIHF-WSTLGDPDSA-N	C=C(C)[C@H]1CC[C@]2(C)CC(=C(C)CC[C@@H]12)[C@H](C)CCC=O
NPC171261	YQCHQMQSSOKCIR-UHFFFAOYSA-N	n.a.	n.a.	15060023	270.09	-3.702	3.126	3.305	4.0	2.0	58.92	2.0	3.0	InChI=1S/C16H14O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)15(18)16(13)20-2/h3-8,17-18H,1-2H3	YQCHQMQSSOKCIR-UHFFFAOYSA-N	COc1cc2ccc3cc(ccc3c2c(c1OC)O)O
NPC171263	AGKUKXGMSGRUQL-UHFFFAOYSA-N	n.a.	n.a.	n.a.	304.2	-3.862	2.84	3.023	3.0	1.0	54.37	4.0	2.0	InChI=1S/C19H11BrO5/c20-14-4-1-11(2-5-14)15(21)10-24-19-17-13(7-8-23-17)9-12-3-6-16(22)25-18(12)19/h1-9H,10H2	AGKUKXGMSGRUQL-UHFFFAOYSA-N	c1cc(ccc1C(=O)COc1c2c(cco2)cc2ccc(=O)oc12)Br
NPC171278	KLMZPLYXGZZBCX-LWAOVYOVSA-N	n.a.	n.a.	453743	318.22	-4.514	3.058	3.499	3.0	1.0	46.53	0.0	5.0	InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15?,17?,18-,19+,20+/m1/s1	KLMZPLYXGZZBCX-LWAOVYOVSA-N	CC12CCC[C@]3(COC2=O)[C@@H]1CC[C@]12C[C@@H](CCC32)[C@@](C)(C1)O
NPC171280	WBYWAXJHAXSJNI-SREVYHEPSA-N	n.a.	n.a.	5372954	148.05	-1.956	1.505	2.27	2.0	1.0	37.3	2.0	1.0	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-	WBYWAXJHAXSJNI-SREVYHEPSA-N	c1ccc(cc1)/C=C\C(=O)O
NPC17129	LCQUTZLKEGFGBU-KLMCXUGTSA-N	n.a.	n.a.	n.a.	1190.44	-3.101	3.506	8.005	22.0	0.0	226.58	24.0	9.0	InChI=1S/C64H70O22/c1-30(65)81-49-29-40-57(76-12)52(50-38-19-17-36(68-4)27-41(38)84-55(63(50)82-31(2)66)34-23-45(72-8)60(78-14)46(24-34)73-9)62(80-16)53(58(40)86-54(49)33-21-43(70-6)59(77-13)44(22-33)71-7)51-39-20-18-37(69-5)28-42(39)85-56(64(51)83-32(3)67)35-25-47(74-10)61(79-15)48(26-35)75-11/h17-28,49-51,54-56,63-64H,29H2,1-16H3/t49-,50-,51-,54+,55+,56+,63-,64-/m0/s1	LCQUTZLKEGFGBU-KLMCXUGTSA-N	CC(=O)O[C@H]1Cc2c(c([C@@H]3c4ccc(cc4O[C@H](c4cc(c(c(c4)OC)OC)OC)[C@H]3OC(=O)C)OC)c(c([C@@H]3c4ccc(cc4O[C@H](c4cc(c(c(c4)OC)OC)OC)[C@H]3OC(=O)C)OC)c2O[C@@H]1c1cc(c(c(c1)OC)OC)OC)OC)OC
NPC171293	FEHGVKWVMWWVQZ-SNAWJCMRSA-N	n.a.	n.a.	5281724	312.14	-3.01	3.745	4.757	4.0	4.0	80.92	4.0	2.0	InChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+	FEHGVKWVMWWVQZ-SNAWJCMRSA-N	CC(=CCc1c(cc(/C=C/c2ccc(cc2O)O)cc1O)O)C
NPC171294	XPGWKKLDFXNBPJ-MWZQVCBASA-N	n.a.	n.a.	91753455	477.26	-5.579	3.226	5.444	7.0	1.0	71.11	0.0	8.0	InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3/t9?,10-,11+,12-,13+,15?/m1/s1	XPGWKKLDFXNBPJ-MWZQVCBASA-N	CC1CC[C@@H]2[C@@H]1[C@@H]1[C@H](CCC32CO3)C1(C)C
NPC171295	PNVNSUWUWQSGAG-GDBMZVCRSA-N	n.a.	n.a.	n.a.	332.13	-3.693	2.333	2.613	6.0	1.0	85.97	3.0	3.0	InChI=1S/C18H20O6/c1-9(2)17(21)23-16-14(20)13-11(24-18(16,3)4)7-5-10-6-8-12(19)22-15(10)13/h5-9,14,16,20H,1-4H3/t14-,16-/m1/s1	PNVNSUWUWQSGAG-GDBMZVCRSA-N	CC(C)C(=O)O[C@@H]1[C@@H](c2c(ccc3ccc(=O)oc23)OC1(C)C)O
NPC1713	XMVBHZBLHNOQON-GFCCVEGCSA-N	n.a.	n.a.	76960266	186.2	-4.601	4.107	4.824	1.0	1.0	20.23	9.0	0.0	InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3/t12-/m1/s1	XMVBHZBLHNOQON-GFCCVEGCSA-N	CCCCCC[C@@H](CCCC)CO
NPC171308	HMYFTPQNKKROFX-LJAQVGFWSA-N	n.a.	n.a.	n.a.	440.46	-6.981	4.521	10.718	2.0	2.0	40.46	27.0	0.0	InChI=1S/C29H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h29-31H,2-28H2,1H3/t29-/m0/s1	HMYFTPQNKKROFX-LJAQVGFWSA-N	CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCO)O
NPC17131	MYHSVHWQEVDFQT-KBHNZSCUSA-N	n.a.	n.a.	5486194	389.05	-0.078	-1.587	-1.419	11.0	6.0	186.34	8.0	1.0	InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1	MYHSVHWQEVDFQT-KBHNZSCUSA-N	C=C[C@H](C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC171316	GXOUWTHYWLEKLF-WEPWYQGCSA-N	n.a.	n.a.	n.a.	376.15	-2.877	1.773	1.156	7.0	4.0	108.61	9.0	2.0	InChI=1S/C20H24O7/c1-25-16-6-3-7-17(14(16)5-4-10-21)27-19(12-22)20(24)13-8-9-15(23)18(11-13)26-2/h3-9,11,19-24H,10,12H2,1-2H3/b5-4+/t19-,20-/m1/s1	GXOUWTHYWLEKLF-WEPWYQGCSA-N	COc1cccc(c1/C=C/CO)O[C@H](CO)[C@@H](c1ccc(c(c1)OC)O)O
NPC171317	Cherimolacyclopeptide C	n.a.	CHEMBL510705	11216146	692.36	-3.072	1.35	0.564	15.0	6.0	205.4	4.0	5.0	InChI=1S/C35H48N8O7/c1-5-19(2)29-35(50)43-15-9-13-27(43)34(49)42-14-8-12-26(42)33(48)37-18-28(44)38-20(3)30(45)39-21(4)31(46)40-25(32(47)41-29)16-22-17-36-24-11-7-6-10-23(22)24/h6-7,10-11,17,19-21,25-27,29,36H,5,8-9,12-16,18H2,1-4H3,(H,37,48)(H,38,44)(H,39,45)(H,40,46)(H,41,47)/t19-,20-,21-,25-,26-,27-,29-/m0/s1	MGVKXKSMRFXMCF-OAAOFIGVSA-N	CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(CN=C([C@H]2N(C(=O)[C@H]3N(C1=O)CCC3)CCC2)O)O)Cc1c[nH]c2c1cccc2)C
NPC171320	LHENEZMVOQWJQQ-SDNWHVSQSA-N	n.a.	n.a.	5368226	260.18	-3.912	3.527	3.69	2.0	0.0	21.76	7.0	2.0	InChI=1S/C17H24O2/c1-14(9-10-16-17(2,3)19-16)11-12-18-13-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-13H2,1-3H3/b14-11+	LHENEZMVOQWJQQ-SDNWHVSQSA-N	C/C(=C\COCc1ccccc1)/CCC1C(C)(C)O1
NPC171327	FVBWYGGOISFYRE-UHFFFAOYSA-N	n.a.	n.a.	n.a.	536.1	-4.397	2.319	3.757	12.0	3.0	182.94	7.0	5.0	InChI=1S/C27H20O12/c1-10(28)38-16-7-13-6-11(21(29)24(32)18(13)27(34)39-16)4-5-12-9-37-26-17(12)23(31)19-14(35-2)8-15(36-3)22(30)20(19)25(26)33/h6-9,29-30,32H,4-5H2,1-3H3	FVBWYGGOISFYRE-UHFFFAOYSA-N	CC(=O)Oc1cc2cc(CCc3coc4c3C(=O)c3c(cc(c(c3C4=O)O)OC)OC)c(c(c2c(=O)o1)O)O
NPC171336	NVAVRHCNQUQCGY-CCZHZACVSA-N	n.a.	n.a.	n.a.	276.18	-2.09	2.918	2.161	4.0	2.0	52.57	0.0	5.0	InChI=1S/C16H24N2O2/c1-8-4-11-10-6-9-7-18(13(10)5-8)15(11)16(20)12(9)2-3-14(19)17-16/h8-13,15,20H,2-7H2,1H3,(H,17,19)/t8-,9-,10-,11-,12-,13+,15-,16-/m1/s1	NVAVRHCNQUQCGY-CCZHZACVSA-N	C[C@@H]1C[C@@H]2[C@H]3C[C@@H]4CN([C@H]3C1)[C@H]2[C@@]1([C@@H]4CCC(=N1)O)O
NPC171351	RYAHJFGVOCZDEI-QFFGRMPASA-N	n.a.	n.a.	355017	263.19	-3.304	2.136	2.782	3.0	0.0	29.54	1.0	4.0	InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9?,10?,11?,12-,13-,14?,16?/m1/s1	RYAHJFGVOCZDEI-QFFGRMPASA-N	CC(C)C1[C@H]2C3CCC4CN(C)C([C@@H]1OC2=O)C34C
NPC17136	CEZALVBMSPNWMO-FNTBWKEJSA-N	n.a.	n.a.	11968550	800.49	-3.985	2.942	2.513	14.0	10.0	239.22	11.0	6.0	InChI=1S/C42H72O14/c1-21(2)9-8-13-41(7,56-37-35(52)33(50)31(48)25(19-44)54-37)22-10-14-40(6)29(22)23(46)17-27-39(40,5)15-11-26-38(3,4)28(12-16-42(26,27)20-45)55-36-34(51)32(49)30(47)24(18-43)53-36/h9,22-37,43-52H,8,10-20H2,1-7H3/t22?,23?,24-,25-,26?,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1	CEZALVBMSPNWMO-FNTBWKEJSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C2(C)CCC2C(C)(C)C(CCC12CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC17138	UAFHIKDRPMAYPM-QPDGBRRDSA-N	n.a.	CHEMBL447356	25009833	656.47	-5.605	5.334	9.322	7.0	2.0	110.13	21.0	4.0	InChI=1S/C40H64O7/c1-7-9-11-13-15-17-19-21-33(41)46-27-30-24-31-35-37(5,6)39(35,47-34(42)22-20-18-16-14-12-10-8-2)25-29(4)40(31,45)32-23-28(3)36(43)38(32,44)26-30/h23-24,29,31-32,35,44-45H,7-22,25-27H2,1-6H3/t29-,31+,32-,35-,38-,39+,40-/m1/s1	UAFHIKDRPMAYPM-QPDGBRRDSA-N	CCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)CCCCCCCCC)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)(C)C
NPC171384	IPTFWOYTNXBMID-NEPVTIBCSA-N	n.a.	n.a.	21637483	446.08	-6.449	4.572	6.054	1.0	1.0	20.23	1.0	3.0	InChI=1S/C20H32Br2O/c1-18(2)12-13(5-6-15(18)21)11-14-7-9-19(3)16(22)8-10-20(4,23)17(14)19/h11,14-17,23H,5-10,12H2,1-4H3/b13-11+/t14-,15-,16-,17-,19+,20+/m0/s1	IPTFWOYTNXBMID-NEPVTIBCSA-N	CC1(C)C/C(=C/[C@@H]2CC[C@]3(C)[C@H](CC[C@](C)([C@@H]23)O)Br)/CC[C@@H]1Br
NPC171385	JVYKIBAJVKEZSQ-YHQUGGNUSA-N	n.a.	n.a.	73404	264.18	-0.746	0.893	0.293	4.0	1.0	43.78	0.0	4.0	InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1	JVYKIBAJVKEZSQ-YHQUGGNUSA-N	C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]1C[C@H](CCN1C3)O
NPC171396	IDEMLXLPHDUUPG-URLMMPGGSA-N	n.a.	n.a.	n.a.	476.26	-2.834	4.443	7.373	5.0	3.0	86.99	7.0	3.0	InChI=1S/C30H36O5/c1-17(2)7-10-20-15-22(16-21(26(20)32)11-8-18(3)4)29-28(34)27(33)24-13-14-25(31)23(30(24)35-29)12-9-19(5)6/h7-9,13-16,28-29,31-32,34H,10-12H2,1-6H3/t28-,29+/m0/s1	IDEMLXLPHDUUPG-URLMMPGGSA-N	CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1[C@H](C(=O)c2ccc(c(CC=C(C)C)c2O1)O)O)C
NPC17140	XHEKEYHCIIMZRR-WJTVCTBASA-N	n.a.	n.a.	n.a.	286.11	-0.905	-0.181	-0.055	7.0	5.0	119.61	3.0	2.0	InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m0/s1	XHEKEYHCIIMZRR-WJTVCTBASA-N	Cc1cc(ccc1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O
NPC171401	UPBUGICUKQIKTJ-VQDSAXESSA-N	n.a.	n.a.	n.a.	530.36	-4.78	3.578	4.661	6.0	2.0	96.36	6.0	5.0	InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1	UPBUGICUKQIKTJ-VQDSAXESSA-N	CC1=C(C)C(=O)O[C@@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3C[C@@H]4[C@@]5([C@H](C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)O)O4)O)O)O
NPC171403	ICMXHARUBOJYFS-KSYCFECVSA-N	n.a.	n.a.	n.a.	303.11	-2.49	0.238	0.553	6.0	3.0	82.39	0.0	5.0	InChI=1S/C16H17NO5/c18-11-1-2-16(20)15(14(11)19)3-4-17(16)7-9-5-12-13(6-10(9)15)22-8-21-12/h1-2,5-6,11,14,18-20H,3-4,7-8H2/t11-,14-,15+,16-/m0/s1	ICMXHARUBOJYFS-KSYCFECVSA-N	C1=C[C@@]2([C@@]3(CCN2Cc2cc4c(cc32)OCO4)[C@H]([C@H]1O)O)O
NPC171407	JAWSHISYWRRQQQ-SPJRPDJQSA-N	n.a.	n.a.	11820688	218.17	-5.432	4.164	4.374	1.0	0.0	17.07	0.0	3.0	InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3/t10-,11+,15?/m1/s1	JAWSHISYWRRQQQ-SPJRPDJQSA-N	CC1=C2C(=O)[C@@H]3CC[C@@H](C)C2(CC1)C3(C)C
NPC171409	Coptisine	n.a.	CHEMBL362071	72322	320.09	-7.21	3.242	4.687	5.0	0.0	40.8	0.0	6.0	InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1	XYHOBCMEDLZUMP-UHFFFAOYSA-N	C1Oc2c(O1)cc1c(c2)CC[n+]2c1cc1ccc3c(c1c2)OCO3
NPC171411	VWGORPXMXKBHER-PAAMMUKASA-N	n.a.	n.a.	6440991	584.33	-3.703	4.033	5.089	8.0	3.0	117.98	12.0	6.0	InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25-,27-,28+,29-,30-,31+,32-,33-,34+/m1/s1	VWGORPXMXKBHER-PAAMMUKASA-N	CCCCCCCCC/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@H]5[C@@](CO)([C@H]([C@]6([C@@H](C=C(C)C6=O)[C@]4([C@H](C)C[C@]3(C(=C)C)O1)O2)O)O)O5
NPC171412	AAGFPTSOPGCENQ-QVHKTLOISA-N	n.a.	n.a.	11909289	622.19	-3.046	0.145	1.086	15.0	8.0	234.29	8.0	5.0	InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13-,15-/m1/s1	AAGFPTSOPGCENQ-QVHKTLOISA-N	C1=CC(=O)N2C[C@H]3CCCN4CCC[C@@H]([C@H]2C1)[C@@H]34
NPC171426	Ursodiol	(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid	CHEMBL1551	31401	392.29	-4.02	4.314	4.26	4.0	3.0	77.76	4.0	4.0	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1	RUDATBOHQWOJDD-UZVSRGJWSA-N	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@@H]3O)O
NPC171431	XMVULWKEVGKECE-BTGATHPLSA-N	n.a.	n.a.	n.a.	552.29	-4.527	2.773	3.19	10.0	1.0	130.12	10.0	5.0	InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16-,19-,20+,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1	XMVULWKEVGKECE-BTGATHPLSA-N	CC[C@@H](C)C(=O)O[C@H]1[C@H](C[C@@H]2[C@](C)([C@H](C)C[C@@H]([C@@]2(COC(=O)C)[C@]21CO2)OC(=O)C)[C@@H]1C[C@H]2CCO[C@H]2O1)O
NPC171432	DYJYHQPMHVMJIS-WYXLLBPZSA-N	n.a.	n.a.	n.a.	686.28	-3.897	0.218	0.763	16.0	7.0	248.2	9.0	6.0	InChI=1S/C32H46O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11,13-16,18-26,28,33,35-40H,6,8-10H2,1-5H3/t13-,14+,15+,16-,18+,19-,20+,21-,22-,23-,24-,25-,26+,28+,30+,31-,32+/m1/s1	DYJYHQPMHVMJIS-WYXLLBPZSA-N	CC(C)CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@]2(C)[C@H](C[C@H]3OC1=O)C(=C[C@@H]([C@H]2O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)C)O)O)C(=O)OC
NPC171434	XKEAUZKIEWUJFX-SQPBHTPHSA-N	n.a.	n.a.	52914560	426.35	-5.513	5.096	5.202	2.0	0.0	34.14	1.0	5.0	InChI=1S/C29H46O2/c1-18(30)19-10-14-26(4)20(19)11-16-28(6)22(26)8-9-23-27(5)15-13-24(31)25(2,3)21(27)12-17-29(23,28)7/h19-23H,8-17H2,1-7H3/t19-,20-,21-,22+,23+,26-,27-,28+,29+/m0/s1	XKEAUZKIEWUJFX-SQPBHTPHSA-N	CC(=O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C
NPC171437	VQPXKBBANDVCGT-UHFFFAOYSA-N	n.a.	n.a.	14926689	368.4	-7.11	4.768	10.248	1.0	1.0	20.23	22.0	0.0	InChI=1S/C25H52O/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3	VQPXKBBANDVCGT-UHFFFAOYSA-N	CCCCCCCCCCCCC(CCCCCCCCCCCC)O
NPC171450	SRKDJKQFLUBOPR-FRRDWIJNSA-N	n.a.	n.a.	n.a.	224.14	-3.571	0.812	1.146	3.0	1.0	46.53	1.0	2.0	InChI=1S/C13H20O3/c1-12-6-4-9(14)8-10(12)13(2,16-3)11(15)5-7-12/h8,11,15H,4-7H2,1-3H3/t11-,12+,13-/m1/s1	SRKDJKQFLUBOPR-FRRDWIJNSA-N	C[C@]12CCC(=O)C=C2[C@](C)([C@@H](CC1)O)OC
NPC171460	Montbretol	(4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one	CHEMBL469670	3009284	314.19	-5.767	4.05	4.693	3.0	1.0	54.37	1.0	3.0	InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m1/s1	XLUHSPYVUOVWRM-HXUWFJFHSA-N	OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(C(C)C)c(c2)O)C
NPC171466	GQPGGSOQFNPVJI-XVNXOCQKSA-N	n.a.	n.a.	56940676	812.46	-2.67	1.55	1.797	15.0	10.0	256.29	8.0	7.0	InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23?,24?,25+,26+,27+,28?,29?,30-,31-,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1	GQPGGSOQFNPVJI-XVNXOCQKSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@H](C([C@@H](C(CO)O3)O[C@H]3[C@H](C([C@@H](C(CO)O3)O)O)O)O)O)O)[C@@H]2C1)C(=O)O
NPC171480	WIVBYNXGOQYLSN-PSIROPSYSA-N	n.a.	n.a.	21577108	618.43	-6.464	5.244	8.148	5.0	0.0	69.67	9.0	5.0	InChI=1S/C58H74O8/c1-32-26-41-49(4,30-38(32)60)19-23-55(10)42-29-37(59)45-33(2)46-39(27-36(45)52(42,7)21-24-54(41,55)9)65-57(12)34-14-15-40-51(6,35(34)28-44(61)58(57,63)66-46)20-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-53(40,56)8/h14-15,27-29,32,41,43,63H,16-26,30-31H2,1-13H3/t32-,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57-,58+/m1/s1	WIVBYNXGOQYLSN-PSIROPSYSA-N	C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC(=O)c5c(C)c6c(cc5[C@]4(C)CC[C@@]23C)O[C@]2(C)C3=CC=C4[C@@](C)(CC[C@@]5(C)[C@@H]7C[C@@](C)(CC[C@]7(C)CC[C@]45C)C(=O)OC)C3=CC(=O)[C@]2(O)O6)CC1=O
NPC171484	Harpagide	(1S,4aS,5R,7S,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol	CHEMBL430183	44438955	364.14	-1.356	-1.664	-1.808	10.0	7.0	169.3	3.0	3.0	InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12-,13+,14+,15-/m1/s1	XUWSHXDEJOOIND-CLIRKVFFSA-N	OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC171486	RTFHWPCXCGGWTF-NAYJHWTMSA-N	n.a.	n.a.	15286424	352.18	-3.685	1.018	1.633	5.0	2.0	61.8	2.0	7.0	InChI=1S/C21H24N2O3/c1-26-17(25)15-16(24)19-7-4-11-23-12-10-20(18(19)23)13-5-2-3-6-14(13)22-21(15,20)9-8-19/h2-7,15-16,18,22,24H,8-12H2,1H3/t15-,16+,18-,19+,20+,21+/m0/s1	RTFHWPCXCGGWTF-NAYJHWTMSA-N	COC(=O)[C@@H]1[C@H]([C@@]23C=CCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]34)O
NPC171489	KNDDWJXDRIODRW-OAHLLOKOSA-N	n.a.	n.a.	131676002	452.18	-3.479	3.485	5.759	7.0	4.0	120.36	7.0	3.0	InChI=1S/C26H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,27-29,31H,3,7,10H2,1-2,4-5H3/t15-/m1/s1	KNDDWJXDRIODRW-OAHLLOKOSA-N	CC(=CC[C@H](Cc1c(cc(c2c(=O)c(c(c3ccc(cc3O)O)oc12)O)OC)O)C(=C)C)C
NPC171495	KMKFOIBUKYMVRJ-SKEABOEQSA-N	n.a.	n.a.	10416408	618.41	-4.315	4.0	4.243	8.0	5.0	136.68	4.0	6.0	InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21?,22-,23?,24?,25+,26-,27+,28-,29+,33+,34-,35-,36+/m1/s1	KMKFOIBUKYMVRJ-SKEABOEQSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)C2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC17150	IRLNKOAURQPXIQ-UHFFFAOYSA-N	n.a.	n.a.	127509	618.24	-7.055	3.975	6.097	9.0	0.0	88.58	4.0	8.0	InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3	IRLNKOAURQPXIQ-UHFFFAOYSA-N	CC(=O)c1ccc(cc1OC1C(C(C(C(COC2C(C(CO)(CO2)O)O)O1)O)O)O)OC
NPC171505	XSEUJTRCOWEKGS-KJIVZFOASA-N	n.a.	n.a.	101248964	358.21	-3.937	3.487	3.704	4.0	0.0	60.44	3.0	2.0	InChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+/t13-,14+,15-,17+,18+,22+/m1/s1	XSEUJTRCOWEKGS-KJIVZFOASA-N	C=C(C)[C@H]1/C=C\[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@@H](/C/2=C/[C@H](C)C(=O)C1)OC(=O)C
NPC17151	GUNGQVJAKLIYDG-UHFFFAOYSA-N	n.a.	n.a.	265720	254.09	-4.146	3.491	3.677	3.0	1.0	46.53	4.0	2.0	InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3	GUNGQVJAKLIYDG-UHFFFAOYSA-N	COc1ccc(C(=O)C=Cc2ccccc2)c(c1)O
NPC171512	FYUKPQHYILWIKD-DKKFBQAASA-N	n.a.	n.a.	n.a.	306.22	-3.176	3.362	3.014	3.0	0.0	43.37	5.0	2.0	InChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16-,18+,19-/m0/s1	FYUKPQHYILWIKD-DKKFBQAASA-N	C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC(=O)C
NPC171521	OLFGPECRQXQUAG-UHFFFAOYSA-N	n.a.	n.a.	433994	275.19	-1.605	1.071	1.819	3.0	2.0	43.7	5.0	2.0	InChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,13,15-17,19-20H,10-12H2,1-2H3	OLFGPECRQXQUAG-UHFFFAOYSA-N	CC(CC1C=CCC(CC(c2ccccc2)O)N1C)O
NPC171530	BWQSLRZZOVFVHJ-ABHRYQDASA-N	n.a.	n.a.	6453144	285.19	-1.688	1.273	1.535	5.0	2.0	70.0	6.0	2.0	InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15-/m0/s1	BWQSLRZZOVFVHJ-ABHRYQDASA-N	CC(C)[C@]([C@H](C)O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)O
NPC171533	3,4,5-Trimethoxyphenyl-1-O-Beta-D-Apiofuranosyl-(1-6)-O-Beta-D-Glucopyranoside	(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol	CHEMBL1923077	10552637	478.17	-1.851	-0.622	-0.456	13.0	6.0	185.99	9.0	3.0	InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1	CKGKQISENBKOCA-FHXQZXMCSA-N	COc1cc(cc(c1OC)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@](CO)(CO2)O)O)O1)O)O)O
NPC171534	SDXQLRZOKZYCOX-FVQLTZBISA-N	n.a.	n.a.	636501	390.2	-3.937	2.464	3.065	6.0	3.0	104.06	4.0	3.0	InChI=1S/C22H30O6/c1-13(2)22(27)10-9-20(3)12-17(24)21(4,26)11-16(18(20)22)28-19(25)14-5-7-15(23)8-6-14/h5-8,13,16,18,23,26-27H,9-12H2,1-4H3/t16-,18+,20+,21-,22+/m0/s1	SDXQLRZOKZYCOX-FVQLTZBISA-N	CC(C)[C@@]1(CC[C@]2(C)CC(=O)[C@](C)(C[C@@H]([C@@H]12)OC(=O)c1ccc(cc1)O)O)O
NPC171536	HUNLTIZKNQDZEI-DVYRRUIFSA-N	n.a.	n.a.	n.a.	426.39	-6.808	5.99	7.743	1.0	1.0	20.23	5.0	5.0	InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m1/s1	HUNLTIZKNQDZEI-DVYRRUIFSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O
NPC171538	ZFUYDSOHVJVQNB-WQLAFUMASA-N	n.a.	n.a.	n.a.	389.98	-4.564	3.885	4.876	2.0	0.0	18.46	3.0	2.0	InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11+,12+,13-,14+,15+/m1/s1	ZFUYDSOHVJVQNB-WQLAFUMASA-N	CC[C@@H]([C@H]1CC=CC[C@H]2[C@H](C[C@H](C=C=CBr)O2)O1)Br
NPC171544	3-O-Beta-D-Glucopyranosyl(1->3)-Beta-D-Glucuronopyranoside-28-O-Beta-D-Glucopyranosyl Oleanolic Acid Methyl Ester	methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate	CHEMBL1288838	52945763	970.51	-3.805	2.925	2.817	19.0	10.0	301.05	11.0	8.0	InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-34(57)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-36(59)37(35(58)38(67-42)39(60)62-8)66-40-33(56)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,50-59H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,40-,41-,42+,46-,47+,48+,49-/m0/s1	FBNHNCMZFHURCE-JYXBHEQSSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC171545	POJYSSSXGYNOQX-SYPAPWPCSA-N	n.a.	n.a.	n.a.	472.36	-5.061	5.491	5.719	4.0	1.0	63.6	7.0	4.0	InChI=1S/C30H48O4/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-16-27(34-21(5)31)30(33)17-22(32)12-15-29(30,7)26(23)13-14-28(24,25)6/h18,20,23-27,33H,3,8-17H2,1-2,4-7H3/t20-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1	POJYSSSXGYNOQX-SYPAPWPCSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]([C@]4(CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O)OC(=O)C
NPC17155	JGXZVDAPLSTBGZ-VAVYLYDRSA-N	n.a.	n.a.	497361	548.28	-3.254	4.629	8.168	7.0	5.0	127.45	13.0	4.0	InChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3/t25-,29-/m1/s1	JGXZVDAPLSTBGZ-VAVYLYDRSA-N	CCCCCCCCCCCC(=O)c1c(cc(c([C@@H]2C[C@H](c3ccc(cc3)O)Oc3cc(ccc23)O)c1O)O)O
NPC171550	Cubebin	(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol	CHEMBL3752996	14137603	356.13	-5.303	2.954	3.487	6.0	1.0	66.38	4.0	5.0	InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20?/m0/s1	DIYWRNLYKJKHAM-VKWYCSODSA-N	OC1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
NPC171551	ZEBIACKKLGVLFZ-VXGBXAGGSA-N	n.a.	n.a.	11816962	224.19	-0.772	-0.222	-0.334	3.0	0.0	23.55	4.0	2.0	InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1	ZEBIACKKLGVLFZ-VXGBXAGGSA-N	CN1CCC[C@@H]1CC(=O)C[C@H]1CCCN1C
NPC171564	XRTDHDWIOLZLAW-ZSHOEHSCSA-N	n.a.	n.a.	n.a.	344.24	-4.738	3.835	4.097	3.0	0.0	43.37	3.0	2.0	InChI=1S/C22H32O3/c1-14(2)19-13-21(24)22(6)10-9-16(4)12-18(25-17(5)23)11-15(3)7-8-20(19)22/h7,9,18-20H,1,8,10-13H2,2-6H3/b15-7+,16-9+/t18-,19-,20+,22-/m1/s1	XRTDHDWIOLZLAW-ZSHOEHSCSA-N	C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)/C[C@@H](C/C(=C/C[C@@H]12)/C)OC(=O)C
NPC171566	LMYZQUNLYGJIHI-SPONXPENSA-N	n.a.	n.a.	160482	400.37	-7.111	6.865	8.014	1.0	1.0	20.23	5.0	4.0	InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1	LMYZQUNLYGJIHI-SPONXPENSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
NPC171568	DYLPEFGBWGEFBB-HCHQLJBOSA-N	n.a.	n.a.	91750491	204.19	-5.519	4.823	5.048	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12?,13+,15-/m1/s1	DYLPEFGBWGEFBB-HCHQLJBOSA-N	C=C1CC[C@@]23CC1C(C)(C)[C@@H]3CC[C@H]2C
NPC171572	WJMBBODKITXTJA-CDGZCQTISA-N	n.a.	n.a.	5321726	301.11	-7.333	4.218	5.934	3.0	0.0	39.17	0.0	5.0	InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(40-16(5)32)22-26(8,18(33)9-19(38-14(3)30)27(22)11-36-27)23(34)21(39-15(4)31)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27-,28+/m0/s1	WJMBBODKITXTJA-CDGZCQTISA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]([C@@]4(CO4)[C@H]3[C@@H]([C@](C[C@@H]1OC(=O)C)(C2(C)C)O)OC(=O)C)OC(=O)C)O)O)OC(=O)C
NPC171590	ARINKVDYBABITQ-WZUFQYTHSA-N	n.a.	n.a.	5395837	225.06	-2.768	1.598	1.79	5.0	4.0	79.87	4.0	1.0	InChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5-	ARINKVDYBABITQ-WZUFQYTHSA-N	COc1ccc(cc1O)/C=N\NC(=N)S
NPC171601	ZOIFYOGQGNHQEI-NSPYISDASA-N	n.a.	n.a.	5319567	300.17	-6.11	3.881	5.069	3.0	0.0	35.53	0.0	4.0	InChI=1S/C19H24O3/c1-11-9-19(21-10-11)14-8-12(2)16-13(15(14)17(20)22-19)6-5-7-18(16,3)4/h8,11H,5-7,9-10H2,1-4H3/t11-,19-/m1/s1	ZOIFYOGQGNHQEI-NSPYISDASA-N	C[C@@H]1C[C@@]2(c3cc(C)c4c(CCCC4(C)C)c3C(=O)O2)OC1
NPC171605	GBOFJSAGWGKOPP-VNNQNFERSA-N	n.a.	n.a.	n.a.	330.18	-4.127	2.627	2.991	4.0	1.0	59.67	3.0	4.0	InChI=1S/C20H26O4/c1-13-6-8-20-15(17(22)12-24-20)4-3-5-18(20)19(13,2)10-16(21)14-7-9-23-11-14/h4,7,9,11,13,16,18,21H,3,5-6,8,10,12H2,1-2H3/t13-,16-,18-,19+,20-/m1/s1	GBOFJSAGWGKOPP-VNNQNFERSA-N	C[C@@H]1CC[C@@]23C(=CCC[C@@H]2[C@@]1(C)C[C@H](c1ccoc1)O)C(=O)CO3
NPC171615	AVFGSBTWBYOBPD-DVZCPYJNSA-N	n.a.	n.a.	n.a.	960.49	-3.067	0.946	1.497	20.0	11.0	313.44	14.0	8.0	InChI=1S/C47H76O20/c1-19(17-61-42-39(57)37(55)34(52)29(16-48)63-42)9-12-47(59)20(2)32-28(67-47)15-27-25-8-7-23-13-24(50)14-31(46(23,6)26(25)10-11-45(27,32)5)65-44-41(38(56)35(53)30(64-44)18-60-22(4)49)66-43-40(58)36(54)33(51)21(3)62-43/h7,19-21,24-44,48,50-59H,8-18H2,1-6H3/t19-,20+,21+,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+/m1/s1	AVFGSBTWBYOBPD-DVZCPYJNSA-N	C[C@H](CC[C@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC171619	Uscharidin	n.a.	CHEMBL449207	441874	530.25	-4.252	3.146	3.446	9.0	3.0	135.66	2.0	7.0	InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1	YOCULAYFPPWLRI-OLEQQPCLSA-N	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](CC[C@]45O)C4=CC(=O)OC4)[C@]3(C[C@H]1O2)C=O)O
NPC171620	LPFBOGGFSMIWEO-NHKIKYQASA-N	n.a.	n.a.	101781226	932.26	-3.991	0.491	1.686	23.0	12.0	363.88	13.0	7.0	InChI=1S/C43H48O23/c1-15-29(50)32(53)35(56)41(60-15)59-14-26-30(51)33(54)40(66-42-36(57)34(55)37(16(2)61-42)64-27(49)9-5-17-4-7-21(46)24(10-17)58-3)43(63-26)65-39-31(52)28-23(48)12-19(44)13-25(28)62-38(39)18-6-8-20(45)22(47)11-18/h4-13,15-16,26,29-30,32-37,40-48,50-51,53-57H,14H2,1-3H3/b9-5+/t15-,16-,26+,29-,30+,32+,33-,34-,35+,36+,37-,40+,41+,42-,43-/m0/s1	LPFBOGGFSMIWEO-NHKIKYQASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)OC(=O)/C=C/c2ccc(c(c2)OC)O)O)O)O)O)O1)O)O)O
NPC171630	HSXMZIXLJMFTAI-ZHOXQBMUSA-N	n.a.	n.a.	10027779	472.21	-4.155	2.343	2.932	8.0	0.0	113.04	6.0	3.0	InChI=1S/C26H32O8/c1-13-20(32-14(2)27)11-18-21(33-15(3)28)10-17-12-26(7,9-8-19(17)30)24(31)23(34-16(4)29)22(13)25(18,5)6/h8-10,18,20-21,23H,11-12H2,1-7H3/b17-10+/t18-,20-,21-,23+,26+/m0/s1	HSXMZIXLJMFTAI-ZHOXQBMUSA-N	CC1=C2[C@H](C(=O)[C@]3(C)C=CC(=O)/C(=C/[C@@H]([C@H](C[C@@H]1OC(=O)C)C2(C)C)OC(=O)C)/C3)OC(=O)C
NPC171640	QJACRUXIMMCUBU-HFHYNCPPSA-N	n.a.	n.a.	25080075	696.23	-2.199	-0.092	0.691	17.0	7.0	257.43	14.0	4.0	InChI=1S/C32H40O17/c1-3-16-17(18(29(42)43-2)13-45-30(16)49-32-28(41)25(38)23(36)19(12-33)46-32)11-22(35)44-14-20-24(37)26(39)27(40)31(47-20)48-21(34)10-9-15-7-5-4-6-8-15/h3-10,13,17,19-20,23-28,30-33,36-41H,11-12,14H2,1-2H3/b10-9-,16-3+/t17-,19+,20+,23+,24+,25-,26-,27+,28+,30-,31-,32-/m0/s1	QJACRUXIMMCUBU-HFHYNCPPSA-N	C/C=C/1\[C@H](CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C\c2ccccc2)O)O)O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC17165	Macrocalin B	n.a.	CHEMBL401208	44445771	362.17	-4.249	1.81	1.774	6.0	3.0	96.22	0.0	8.0	InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)14(23)20(24)19(11,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1	GSRZMSWBSLHHAD-IFKNWNSRSA-N	C=C1[C@@H]2C[C@@H]([C@@H]3[C@]4(C1=O)[C@@H]2O[C@@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C)O
NPC171651	Lespeflorin B1	(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one	CHEMBL561905	25243246	408.19	-3.057	3.887	5.551	5.0	3.0	86.99	5.0	3.0	InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18(9-10-20(16)26)25-24(29)23(28)19-12-17(8-6-15(3)4)21(27)13-22(19)30-25/h5-6,9-13,24-27,29H,7-8H2,1-4H3/t24-,25+/m0/s1	YELBDRXMPXVGQT-LOSJGSFVSA-N	CC(=CCc1cc(ccc1O)[C@@H]1[C@H](C(=O)c2cc(CC=C(C)C)c(cc2O1)O)O)C
NPC171656	[(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] (Z)-2-Methylbut-2-Enoate	[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate	CHEMBL458524	10904780	372.16	-3.511	2.693	4.104	6.0	0.0	74.97	4.0	3.0	InChI=1S/C21H24O6/c1-7-11(2)20(23)26-17-9-13-15(27-21(17,4)5)10-16-18(19(13)24-6)14(22)8-12(3)25-16/h7-8,10,17H,9H2,1-6H3/b11-7-/t17-/m1/s1	QNOQNIIIQHXDAV-CGICMKJESA-N	C/C=C(\C(=O)O[C@@H]1Cc2c(OC1(C)C)cc1c(c2OC)c(=O)cc(o1)C)/C
NPC171658	Annosquamosin D	n.a.	CHEMBL507436	11759899	350.25	-3.931	2.575	2.786	4.0	2.0	66.76	3.0	4.0	InChI=1S/C21H34O4/c1-14(23)25-21(13-22)12-20-10-7-16-18(2,8-4-9-19(16,3)24)17(20)6-5-15(21)11-20/h15-17,22,24H,4-13H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-/m1/s1	WIWQJTOJXFFLJC-MZLRYNDKSA-N	OC[C@]1(OC(=O)C)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C
NPC171659	RPJIXRJZUKTUGC-JHMAFAHISA-N	n.a.	n.a.	n.a.	138.06	0.556	-0.005	-0.202	3.0	1.0	40.54	1.0	1.0	InChI=1S/C31H50O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h18,20-24H,9-17,19H2,1-8H3/b25-18+/t23-,24-/m0/s1	RPJIXRJZUKTUGC-JHMAFAHISA-N	CC(C)CCC[C@H](C)CCC[C@H](C)CCC/C(=C/Cc1cc(cc(C)c1OC(=O)C)OC(=O)C)/C
NPC171665	Calamusin A	(3aS,4R,8S,8aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,6,8,8a-tetrahydro-4H-azulene-1,7-dione	CHEMBL2063009	60156050	266.15	-2.861	1.428	1.468	4.0	2.0	74.6	1.0	2.0	InChI=1S/C15H22O4/c1-8-5-6-11(16)9(2)12-13(17)10(14(3,4)18)7-15(8,12)19/h7-9,12,18-19H,5-6H2,1-4H3/t8-,9-,12-,15-/m1/s1	WTUUXOKSFWSVCT-YGDJUROISA-N	C[C@@H]1CCC(=O)[C@@H](C)[C@@H]2C(=O)C(=C[C@@]12O)C(C)(C)O
NPC17168	PMZJAAPNTLEPIL-UHFFFAOYSA-N	n.a.	n.a.	129051	402.06	-4.669	2.139	1.756	10.0	0.0	115.8	4.0	5.0	InChI=1S/C19H14O10/c1-22-10-8-6-7-9(19(21)28-12(6)15(25-4)14(10)24-3)11(23-2)16-17(27-5-26-16)13(7)29-18(8)20/h5H2,1-4H3	PMZJAAPNTLEPIL-UHFFFAOYSA-N	COc1c2c3c4c(c(c5c(c4oc2=O)OCO5)OC)c(=O)oc3c(c1OC)OC
NPC171690	DSNWIIFNJMXNNS-GJLJINIUSA-N	n.a.	n.a.	n.a.	448.14	-3.456	0.691	1.845	10.0	5.0	159.05	4.0	4.0	InChI=1S/C22H24O10/c1-8-4-11(24)16-13(30-8)6-10-5-12(29-3)9(2)21(15(10)18(16)26)32-22-20(28)19(27)17(25)14(7-23)31-22/h4-6,14,17,19-20,22-23,25-28H,7H2,1-3H3/t14-,17-,19+,20-,22+/m0/s1	DSNWIIFNJMXNNS-GJLJINIUSA-N	Cc1cc(=O)c2c(cc3cc(c(C)c(c3c2O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)OC)o1
NPC17170	4-Methylabyssinone V	(2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one	CHEMBL470249	6548074	422.21	-4.052	4.352	6.788	5.0	2.0	75.99	6.0	3.0	InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1	JHEBMTRMMJXPTM-QHCPKHFHSA-N	COc1c(CC=C(C)C)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
NPC171706	Balanophotannin D	[(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate	CHEMBL506571	24862008	616.11	-4.765	0.269	1.102	16.0	10.0	277.27	7.0	5.0	InChI=1S/C28H24O16/c29-12-3-1-9(5-13(12)30)2-4-17(33)43-28-24(38)23(37)21(35)16(42-28)8-41-26(39)11-7-15(32)25-19(11)18-10(27(40)44-25)6-14(31)20(34)22(18)36/h1-6,11,16,21,23-24,28-31,34-38H,7-8H2/b4-2+/t11-,16+,21+,23-,24+,28-/m0/s1	URJGURKNABRVCH-ATYMIDRYSA-N	O=C(O[C@@H]1O[C@H](COC(=O)[C@H]2CC(=O)c3c2c2c(O)c(O)c(cc2c(=O)o3)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O
NPC171711	NHRGVCNVNSXKEO-YZKULWDZSA-N	n.a.	n.a.	n.a.	362.28	-4.525	3.776	5.262	3.0	1.0	38.69	2.0	4.0	InChI=1S/C23H38O3/c1-20(2)25-14-19(26-20)21(3)11-12-23(5)16(13-21)8-9-17-18(23)7-6-10-22(17,4)15-24/h9,16,18-19,24H,6-8,10-15H2,1-5H3/t16-,18-,19-,21-,22-,23-/m0/s1	NHRGVCNVNSXKEO-YZKULWDZSA-N	CC1(C)OC[C@@H]([C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@H]3CCC[C@@]4(C)CO)C2)O1
NPC171713	1-Isothiocyanato-4-[(R)-Methylsulfinyl]Butane	1-isothiocyanato-4-[(R)-methylsulfinyl]butane	CHEMBL128136	9577379	177.03	-0.033	-0.407	0.696	2.0	0.0	35.42	5.0	0.0	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1	SUVMJBTUFCVSAD-SNVBAGLBSA-N	C[S@@](=O)CCCCN=C=S
NPC171721	LEUVSJRLKRPZQN-UXXRCYHCSA-N	n.a.	n.a.	n.a.	314.14	-1.238	-0.539	-0.442	7.0	5.0	119.61	6.0	2.0	InChI=1S/C15H22O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,1-2,7-8H2/t11-,12-,13+,14-,15-/m1/s1	LEUVSJRLKRPZQN-UXXRCYHCSA-N	C(Cc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CO
NPC171731	QJEWSMDVLSEWAR-GIQWZMCASA-N	n.a.	n.a.	n.a.	494.22	-3.893	2.283	2.92	10.0	0.0	126.96	14.0	3.0	InChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14-,19-,22+,23-,25+/m0/s1	QJEWSMDVLSEWAR-GIQWZMCASA-N	CC[C@H](C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@@]32CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C
NPC171736	Behenic Acid	docosanoic acid	CHEMBL1173474	8215	340.33	-6.555	3.75	9.198	2.0	1.0	37.3	20.0	0.0	InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)	UKMSUNONTOPOIO-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)O
NPC171737	HPYOCWDHQYRQLJ-UHFFFAOYSA-N	n.a.	n.a.	71726159	344.09	-3.963	2.15	2.483	7.0	2.0	106.2	5.0	3.0	InChI=1S/C18H16O7/c1-23-12-7-9(5-6-19)8-13-15(12)16(21)14-10(18(22)24-2)3-4-11(20)17(14)25-13/h3-4,7-8,19-20H,5-6H2,1-2H3	HPYOCWDHQYRQLJ-UHFFFAOYSA-N	COc1cc(CCO)cc2c1c(=O)c1c(ccc(c1o2)O)C(=O)OC
NPC171739	RZEWBLKZBGFDET-UHFFFAOYSA-N	n.a.	n.a.	n.a.	480.16	-7.045	3.978	6.215	6.0	3.0	88.38	4.0	6.0	InChI=1S/C30H24O6/c1-34-26-14-21(13-18-4-3-16-11-19(31)6-9-22(16)28(18)26)36-30-24-8-5-17-12-20(32)7-10-23(17)29(24)27(35-2)15-25(30)33/h5-15,31-33H,3-4H2,1-2H3	RZEWBLKZBGFDET-UHFFFAOYSA-N	COc1cc(cc2CCc3cc(ccc3-c12)O)Oc1c2ccc3cc(ccc3c2c(cc1O)OC)O
NPC171741	Ardisianoside C	n.a.	CHEMBL268687	16109780	898.53	-4.654	3.182	3.373	16.0	9.0	246.68	7.0	9.0	InChI=1S/C47H78O16/c1-22-30(50)33(53)36(56)39(59-22)63-37-34(54)31(51)23(19-48)60-40(37)61-24-20-57-38(35(55)32(24)52)62-29-11-12-43(6)25(42(29,4)5)9-13-44(7)26(43)10-14-47-27-17-41(2,3)15-16-46(27,21-58-47)28(49)18-45(44,47)8/h22-40,48-56H,9-21H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44+,45-,46+,47-/m0/s1	HERCSTJVHFDRGB-JTWYRERBSA-N	OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
NPC171754	QZXHFNCQMMUANB-PGKIHVCZSA-N	n.a.	n.a.	44259248	626.15	-3.473	-0.382	-0.951	17.0	11.0	289.66	7.0	5.0	InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14?,15?,17-,18-,20+,21+,23?,24?,26-,27-/m1/s1	QZXHFNCQMMUANB-PGKIHVCZSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O)O)O)O)O[C@H]1C([C@H]([C@@H](C(CO)O1)O)O)O
NPC171759	Arnifolin	[(3aR,5R,5aS,6S,8aR,9S,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate	CHEMBL452753	44559333	362.17	-2.911	1.74	1.202	6.0	1.0	89.9	3.0	3.0	InChI=1S/C20H26O6/c1-6-9(2)18(23)26-17-15-11(4)19(24)25-13(15)7-10(3)16-12(21)8-14(22)20(16,17)5/h6,10,12-13,15-17,21H,4,7-8H2,1-3,5H3/b9-6+/t10-,12+,13-,15-,16-,17+,20-/m1/s1	OUCLBKPZGHAPKI-PFNWYZTJSA-N	C/C=C(\C)/C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2[C@H](CC(=O)[C@@]12C)O
NPC171764	BHGJAYRDOPBBLT-TZHBTPGTSA-N	n.a.	n.a.	n.a.	900.47	-3.321	1.716	1.652	18.0	10.0	276.14	9.0	9.0	InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(15-46)18-56-45)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)58-42-39(62-40-36(54)34(52)31(49)20(2)57-40)38(33(51)29(17-48)60-42)61-41-37(55)35(53)32(50)28(16-47)59-41/h5,19-21,23-42,46-55H,6-18H2,1-4H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39+,40+,41-,42+,43-,44-,45+/m0/s1	BHGJAYRDOPBBLT-TZHBTPGTSA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O[C@@]21CC[C@@H](CO)CO2
NPC171771	UNIMICAKKSOXHS-NQNKBUKLSA-N	n.a.	n.a.	11440184	372.18	-1.353	0.096	0.074	8.0	6.0	139.84	6.0	2.0	InChI=1S/C18H28O8/c1-9-6-12(10(7-11(9)20)4-5-18(2,3)24)25-17-16(23)15(22)14(21)13(8-19)26-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1	UNIMICAKKSOXHS-NQNKBUKLSA-N	Cc1cc(c(CCC(C)(C)O)cc1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC171777	YSIFYNVXJOGADM-ADPNGGKWSA-N	n.a.	n.a.	11968937	392.13	-0.37	-0.291	-1.533	11.0	7.0	186.37	4.0	3.0	InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6?,7-,8-,9+,10-,11+,12-,14?,15+,16-/m1/s1	YSIFYNVXJOGADM-ADPNGGKWSA-N	C[C@]1(CC([C@H]2C(=COC([C@@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O)O)O
NPC171779	AILDTIZEPVHXBF-UHFFFAOYSA-N	n.a.	n.a.	4486244	406.2	-2.588	1.377	1.599	7.0	0.0	67.55	2.0	6.0	InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2	AILDTIZEPVHXBF-UHFFFAOYSA-N	c1cc2C3CC(CN(C3)C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)Cn2c(=O)c1
NPC171780	MPBIWBGTEYMVRN-UHFFFAOYSA-N	n.a.	n.a.	5319768	318.11	-2.901	1.855	1.884	6.0	4.0	99.38	2.0	3.0	InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3	MPBIWBGTEYMVRN-UHFFFAOYSA-N	COc1cc2CC(CO)(COc3cc(ccc3-c2cc1O)O)O
NPC171782	LTXDJOCJYDKONK-JJSQXJCYSA-N	n.a.	n.a.	13895543	360.16	-2.503	1.084	1.322	6.0	1.0	89.9	6.0	2.0	InChI=1S/C20H24O6/c1-7-10(3)18(23)25-13-9-20(6,8-2)15(12(5)17(21)22)16-14(13)11(4)19(24)26-16/h7-8,13-16H,2,4-5,9H2,1,3,6H3,(H,21,22)/b10-7+/t13-,14-,15-,16+,20-/m1/s1	LTXDJOCJYDKONK-JJSQXJCYSA-N	C/C=C(\C)/C(=O)O[C@@H]1C[C@@](C)(C=C)[C@H](C(=C)C(=O)O)[C@@H]2[C@@H]1C(=C)C(=O)O2
NPC171783	(+)-Nopinone	(1S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-4-one	CHEMBL3782017	10313167	138.1	-2.261	1.937	2.258	1.0	0.0	17.07	0.0	3.0	InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1	XZFDKWMYCUEKSS-BQBZGAKWSA-N	CC1(C)[C@H]2CCC(=O)[C@@H]1C2
NPC171789	Bryonolic Acid	(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid	CHEMBL482596	472768	456.36	-3.831	4.502	6.158	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/p-1/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1	BHVJSLPLFOAMEV-FPLINDMSSA-N	CC1(C)[C@@H]2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)[O-])[C@@]2(C)CC[C@@H]1O
NPC171793	RGTMCSYNHYLFED-OCYAZNMPSA-N	n.a.	n.a.	n.a.	1308.6	-2.345	0.605	0.157	30.0	16.0	476.42	17.0	10.0	InChI=1S/C61H96O30/c1-23-44(87-49-40(74)34(68)29(67)21-81-49)39(73)42(76)50(82-23)89-47-43(77)45(84-25(3)65)24(2)83-52(47)91-55(80)60-14-13-56(4,5)17-27(60)26-9-10-32-57(6)18-28(66)48(59(8,54(78)79)33(57)11-12-58(32,7)61(26,22-64)16-15-60)90-53-46(38(72)36(70)31(20-63)86-53)88-51-41(75)37(71)35(69)30(19-62)85-51/h9,23-24,27-53,62-64,66-77H,10-22H2,1-8H3,(H,78,79)/t23-,24+,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51-,52-,53-,57+,58+,59-,60-,61-/m0/s1	RGTMCSYNHYLFED-OCYAZNMPSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](C)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H]([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC171794	NOLFJMLEEXBWCV-BQQBMWLUSA-N	n.a.	n.a.	n.a.	448.23	-2.131	-0.317	0.746	10.0	6.0	158.3	10.0	2.0	InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-28-19-17(26)14(23)12(9-22)29-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19+,20-,21+/m0/s1	NOLFJMLEEXBWCV-BQQBMWLUSA-N	C=C[C@](C)(CCC=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO)O2)O)O)O1)O)O)O
NPC171796	IYDAPILQPCDHTO-HHUCQEJWSA-N	n.a.	n.a.	13969544	290.26	-5.317	4.171	5.416	1.0	1.0	20.23	1.0	3.0	InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1	IYDAPILQPCDHTO-HHUCQEJWSA-N	C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]2(C1)O
NPC171809	QYROTRGSZYKHDK-WVDNJEOKSA-N	n.a.	n.a.	16081995	470.34	-4.773	4.191	4.362	4.0	2.0	66.76	0.0	6.0	InChI=1S/C30H46O4/c1-17-16-22(32)29-15-14-28(7)27(6)12-8-19-25(3,4)21(31)10-11-26(19,5)20(27)9-13-30(28,34-24(29)33)23(29)18(17)2/h18-23,31-32H,1,8-16H2,2-7H3/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29-,30+/m1/s1	QYROTRGSZYKHDK-WVDNJEOKSA-N	C=C1C[C@@H]([C@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)[C@H](CC[C@]6(C)[C@H]5CC[C@@]4([C@@H]2[C@@H]1C)OC3=O)O)O
NPC171816	GYBUSKWANOPNPI-GXTWGEPZSA-N	n.a.	n.a.	70698384	410.17	-3.769	3.438	5.68	6.0	3.0	100.13	3.0	4.0	InChI=1S/C24H26O6/c1-11(2)12-8-14(24(3,4)10-12)18-16(26)9-17-19(21(18)28)20(27)13-6-7-15(25)23(29-5)22(13)30-17/h6-7,9,12,14,25-26,28H,1,8,10H2,2-5H3/t12-,14+/m0/s1	GYBUSKWANOPNPI-GXTWGEPZSA-N	C=C(C)[C@H]1C[C@H](c2c(cc3c(c(=O)c4ccc(c(c4o3)OC)O)c2O)O)C(C)(C)C1
NPC17182	CDMXKYNWXHLAQK-UFTVCZMYSA-N	n.a.	n.a.	14412604	485.9	-4.881	3.362	4.098	3.0	1.0	38.69	5.0	2.0	InChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)14(20-12)7-15-11(19)6-13(21-15)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3/t8-,9-,10+,11-,12-,13-,14+,15-/m1/s1	CDMXKYNWXHLAQK-UFTVCZMYSA-N	CC[C@H]([C@H]1C[C@@H]([C@H](C[C@@H]2[C@@H](C[C@H]([C@@H](C#C)Br)O2)O)O1)Br)Br
NPC171821	UFWHTSBKDGUFOX-UHFFFAOYSA-N	n.a.	n.a.	5317765	370.11	-3.751	2.386	3.685	7.0	4.0	120.36	1.0	4.0	InChI=1S/C20H18O7/c1-20(2)15(23)6-10-5-9(3-4-13(10)27-20)19-18(25)17(24)16-12(22)7-11(21)8-14(16)26-19/h3-5,7-8,15,21-23,25H,6H2,1-2H3	UFWHTSBKDGUFOX-UHFFFAOYSA-N	CC1(C)C(Cc2cc(ccc2O1)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O
NPC171843	[(E)-3-(4-Hydroxyphenyl)Prop-2-Enyl] Acetate	[(E)-3-(4-hydroxyphenyl)prop-2-enyl] acetate	CHEMBL111715	14320459	192.08	-1.702	1.769	2.123	3.0	1.0	46.53	4.0	1.0	InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+	UUEPXFWSBUIUAZ-NSCUHMNNSA-N	CC(=O)OC/C=C/c1ccc(cc1)O
NPC17185	OQTJNHGLZCWZCL-OEYWCBMQSA-N	n.a.	n.a.	6325728	872.27	-3.155	0.494	1.505	20.0	9.0	307.12	18.0	6.0	InChI=1S/C28H40O18/c1-40-15-6-12(2-4-13(15)33)3-5-19(35)43-26-22(37)17(9-30)45-28(26,11-32)46-20-7-14(34)25(18(10-31)41-20)44-27-24(39)23(38)21(36)16(8-29)42-27/h2-6,14,16-18,20-27,29-34,36-39H,7-11H2,1H3/b5-3+/t14-,16-,17-,18-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m1/s1	OQTJNHGLZCWZCL-OEYWCBMQSA-N	COc1cc(ccc1O)/C=C/C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@@]1(CO)O[C@H]1C[C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC171850	MEGPURSNXMUDAE-UHFFFAOYSA-N	n.a.	CHEMBL1394721	261184	155.09	-0.276	-0.049	-0.239	3.0	1.0	32.7	0.0	4.0	InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3	MEGPURSNXMUDAE-UHFFFAOYSA-N	CN1C2CC3CC1C(C2O)O3
NPC171869	SUJYKRDHFVJLFT-CADLGUROSA-N	n.a.	n.a.	101259326	602.27	-3.467	1.404	2.112	11.0	3.0	169.19	4.0	7.0	InChI=1S/C32H42O11/c1-11-8-18-31(6,32(7,39)28(38)43-18)22-20(11)30(5)17(40-12(2)33)10-14-19(21(30)25(22)37)24(36)23(35)15-9-16-26(42-16)27(29(14,15)4)41-13(3)34/h8,11,14-17,19-22,24-27,36-37,39H,9-10H2,1-7H3/t11-,14+,15-,16+,17+,19-,20+,21-,22-,24-,25-,26+,27+,29-,30-,31+,32-/m1/s1	SUJYKRDHFVJLFT-CADLGUROSA-N	C[C@@H]1C=C2[C@@](C)([C@@H]3[C@H]1[C@@]1(C)[C@H](C[C@H]4[C@H]([C@@H]1[C@H]3O)[C@H](C(=O)[C@H]1C[C@H]3[C@@H]([C@@H]([C@]41C)OC(=O)C)O3)O)OC(=O)C)[C@@](C)(C(=O)O2)O
NPC171872	AVGVCMDFODSDCK-UHFFFAOYSA-N	n.a.	n.a.	n.a.	290.15	-3.408	1.658	3.494	4.0	2.0	74.6	7.0	1.0	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	AVGVCMDFODSDCK-UHFFFAOYSA-N	C(CCC=CC=CC(=O)N1CCCCC1)CCCC=Cc1ccc2c(c1)OCO2
NPC171873	FUKCUDXOUWPKHZ-UGNBZHHOSA-N	n.a.	n.a.	102237598	1104.57	-2.85	2.14	2.027	23.0	14.0	374.13	13.0	9.0	InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-47-43(68)39(64)35(60)28(75-47)22-71-45-41(66)37(62)33(58)26(20-56)73-45)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)76-46-42(67)38(63)34(59)27(74-46)21-70-44-40(65)36(61)32(57)25(19-55)72-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,51-,52+,53+,54-/m0/s1	FUKCUDXOUWPKHZ-UGNBZHHOSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O
NPC171874	RANXPERGLCULGS-CXDXLJMYSA-N	n.a.	n.a.	n.a.	618.22	-4.543	2.475	2.661	12.0	0.0	130.14	10.0	6.0	InChI=1S/C33H34N2O10/c1-40-20-13-18(14-21(41-2)30(20)43-4)26-28(32(38)34-11-7-5-9-24(34)36)27(29(26)33(39)35-12-8-6-10-25(35)37)19-15-22(42-3)31-23(16-19)44-17-45-31/h5-6,9-10,13-16,26-29H,7-8,11-12,17H2,1-4H3/t26-,27-,28-,29-/m1/s1	RANXPERGLCULGS-CXDXLJMYSA-N	COc1cc(cc(c1OC)OC)[C@@H]1[C@H]([C@@H](c2cc(c3c(c2)OCO3)OC)[C@@H]1C(=O)N1CCC=CC1=O)C(=O)N1CCC=CC1=O
NPC171882	Aristolochic Acid C	10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid	CHEMBL603494	165274	327.04	-4.152	1.704	3.395	8.0	2.0	119.13	2.0	4.0	InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)	NBFGYDJKTHENDP-UHFFFAOYSA-N	Oc1ccc2c(c1)c1c3OCOc3cc(c1c(c2)N(=O)=O)C(=O)O
NPC171884	PMAXNHPFNDQMAO-UHFFFAOYSA-N	n.a.	n.a.	548958	110.07	-1.163	0.149	0.919	1.0	0.0	17.07	0.0	3.0	InChI=1S/C7H10O/c8-7-2-1-5-3-6(7)4-5/h5-6H,1-4H2	PMAXNHPFNDQMAO-UHFFFAOYSA-N	C1CC(=O)C2CC1C2
NPC171885	PWAOOJDMFUQOKB-QPVHKFARSA-N	n.a.	n.a.	118701265	946.55	-3.105	2.568	2.522	18.0	12.0	298.14	12.0	7.0	InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30?,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1	PWAOOJDMFUQOKB-QPVHKFARSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)C1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC171886	NZKNGRUDKDLOEK-UHFFFAOYSA-N	n.a.	n.a.	n.a.	258.09	-3.384	3.036	2.767	4.0	3.0	69.92	1.0	3.0	InChI=1S/C15H14O4/c1-19-13-7-11(17)5-9-3-2-8-4-10(16)6-12(18)14(8)15(9)13/h4-7,16-18H,2-3H2,1H3	NZKNGRUDKDLOEK-UHFFFAOYSA-N	COc1cc(cc2CCc3cc(cc(c3-c12)O)O)O
NPC171888	QQHDMRQEBBKJIQ-LYLQSLJVSA-N	n.a.	CHEMBL1079670	46878938	380.18	-3.772	0.628	0.884	7.0	3.0	121.13	0.0	4.0	InChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14-,15-,16+,17+,18-,19+,20+/m0/s1	QQHDMRQEBBKJIQ-LYLQSLJVSA-N	O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@](C1)(O)[C@@H](C)[C@@H]([C@@H]3O)O)C)C)O)C
NPC171893	JBIWQUIUQWKNLC-VMRVLADFSA-N	n.a.	n.a.	71664934	580.22	-2.509	1.202	0.844	13.0	6.0	185.99	8.0	5.0	InChI=1S/C28H36O13/c1-35-15-6-11-5-12-9-39-14-7-16(36-2)23(32)27(38-4)20(14)19(18(11)26(37-3)22(15)31)13(12)10-40-28-25(34)24(33)21(30)17(8-29)41-28/h6-7,12-13,17,19,21,24-25,28-34H,5,8-10H2,1-4H3/t12-,13-,17+,19+,21+,24-,25+,28+/m0/s1	JBIWQUIUQWKNLC-VMRVLADFSA-N	COc1cc2C[C@H]3COc4cc(c(c(c4[C@H]([C@H]3CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)c2c(c1O)OC)OC)O)OC
NPC17190	VUNXPEWGQXFNOL-UHFFFAOYSA-N	n.a.	n.a.	632669	382.23	-7.462	5.531	7.484	2.0	0.0	18.46	6.0	3.0	InChI=1S/C24H34O2Si/c1-8-9-10-11-18-15-21-23(22(16-18)26-27(5,6)7)19-14-17(2)12-13-20(19)24(3,4)25-21/h12-16H,8-11H2,1-7H3	VUNXPEWGQXFNOL-UHFFFAOYSA-N	CCCCCc1cc2c(-c3cc(C)ccc3C(C)(C)O2)c(c1)O[Si](C)(C)C
NPC171904	GEZHEQNLKAOMCA-PLUQQRNKSA-N	n.a.	n.a.	5281632	628.3	-3.101	4.393	7.775	8.0	2.0	119.36	8.0	7.0	InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27?,36-,37?,38-/m1/s1	GEZHEQNLKAOMCA-PLUQQRNKSA-N	CC(=CCC[C@]1(C)C=Cc2c(c3C(=O)C4=CC5CC6C(C)(C)OC(C/C=C(/C)\C(=O)O)(C5=O)[C@@]46Oc3c(CC=C(C)C)c2O1)O)C
NPC171905	BQJRUJTZSGYBEZ-YVQNUNKESA-N	n.a.	CHEMBL27768	37783	504.27	-4.532	2.913	3.8	8.0	3.0	130.36	9.0	4.0	InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1	BQJRUJTZSGYBEZ-YVQNUNKESA-N	CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO
NPC171916	6,8-Diprenylorobo	3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one	CHEMBL2442947	21148065	422.17	-2.968	2.853	6.019	6.0	4.0	111.13	5.0	3.0	InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3	OAUIRSVJXOFAOO-UHFFFAOYSA-N	CC(=CCc1c(c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)O)C
NPC17192	NJWJQMLMBXIOJW-ZDUSSCGKSA-N	n.a.	n.a.	101127222	272.07	-3.867	2.594	2.635	5.0	3.0	86.99	1.0	3.0	InChI=1S/C15H12O5/c16-9-3-1-2-8(4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1	NJWJQMLMBXIOJW-ZDUSSCGKSA-N	c1cc(cc(c1)O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O
NPC171928	Sesamin	5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole	CHEMBL252915	72307	354.11	-6.006	3.243	4.051	6.0	0.0	55.38	2.0	6.0	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1	PEYUIKBAABKQKQ-AFHBHXEDSA-N	C1Oc2c(O1)cc(cc2)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2
NPC171929	CLEXYFLHGFJONT-BVGOYMGFSA-N	n.a.	n.a.	n.a.	425.29	-4.881	3.645	4.232	4.0	2.0	58.56	0.0	6.0	InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,23+,24+,26-,27+/m0/s1	CLEXYFLHGFJONT-BVGOYMGFSA-N	C[C@H]1C[C@H]2[C@@H]([C@@H](C)[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5C(=O)C4=C3C)O)O2)NC1
NPC17193	CCDRPBGPIXPGRW-RNYXGUFRSA-N	n.a.	n.a.	3084753	634.41	-3.887	2.883	3.302	9.0	6.0	156.91	5.0	6.0	InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/t21-,22+,23?,24?,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1	CCDRPBGPIXPGRW-RNYXGUFRSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H]([C@@](C)(CO)C5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O
NPC171936	DEWDTESPUJQKRF-MPTZMVSHSA-N	n.a.	n.a.	101927638	361.15	-3.61	1.58	1.55	7.0	0.0	69.76	3.0	5.0	InChI=1S/C19H23NO6/c1-20-6-5-19-16(20)13-9-7-11(22-2)12(23-3)8-10(9)18(21)25-14(13)15(24-4)17(19)26-19/h7-8,13-17H,5-6H2,1-4H3/t13-,14+,15-,16+,17+,19-/m1/s1	DEWDTESPUJQKRF-MPTZMVSHSA-N	CN1CC[C@@]23[C@@H]1[C@@H]1c4cc(c(cc4C(=O)O[C@@H]1[C@H]([C@@H]2O3)OC)OC)OC
NPC171955	IYVSJWVKULZCHM-CTXFORJVSA-N	n.a.	n.a.	n.a.	588.37	-4.51	3.287	3.714	8.0	2.0	111.52	7.0	5.0	InChI=1S/C34H52O8/c1-18(35)41-26-16-24-30(2,3)25(37)13-14-32(24,6)27-21(36)17-33(7)20(11-12-23(33)34(26,27)8)19-15-22(42-29(19)39-9)28(38)31(4,5)40-10/h12-14,19-22,24,26-29,36,38H,11,15-17H2,1-10H3/t19-,20-,21+,22-,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1	IYVSJWVKULZCHM-CTXFORJVSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@@H](C[C@@]3(C)[C@@H](CC=C3[C@]12C)[C@@H]1C[C@@H]([C@@H](C(C)(C)OC)O)O[C@H]1OC)O
NPC171963	GLYJVQDYLFAUFC-UHFFFAOYSA-N	n.a.	n.a.	8090	312.3	-6.991	4.555	8.241	2.0	0.0	26.3	18.0	0.0	InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3	GLYJVQDYLFAUFC-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OCCCC
NPC171967	XJKQETQKNZJWIM-CCZHLZCMSA-N	n.a.	n.a.	n.a.	494.14	-2.377	1.115	1.608	12.0	5.0	181.44	7.0	4.0	InChI=1S/C23H26O12/c1-2-10-11-6-7-31-20(29)13(11)9-32-22(10)35-23-19(18(28)17(27)15(8-24)33-23)34-21(30)12-4-3-5-14(25)16(12)26/h2-5,9-11,15,17-19,22-28H,1,6-8H2/t10-,11-,15-,17+,18-,19+,22-,23+/m0/s1	XJKQETQKNZJWIM-CCZHLZCMSA-N	C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](CO)O1)O)O)OC(=O)c1cccc(c1O)O
NPC171968	9-Hydroxy-2,2-Dimethyl-3,4-Dihydrobenzo[G]Chromene-5,10-Dione	9-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione	CHEMBL2036874	5320006	258.09	-3.225	3.139	4.155	4.0	3.0	69.92	0.0	3.0	InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3	MYROJYNCTNKRCD-UHFFFAOYSA-N	CC1(C)CCC2=C(C(=O)c3c(cccc3O)C2=O)O1
NPC171972	ZYBNFYWETRVGHU-TVVUIGPGSA-N	n.a.	n.a.	129844443	466.33	-3.585	3.264	2.603	6.0	5.0	118.22	5.0	4.0	InChI=1S/C27H46O6/c1-13(2)25(33)21(31)8-14(3)23-20(30)11-17-16-10-19(29)18-9-15(28)6-7-26(18,4)24(16)22(32)12-27(17,23)5/h13-18,20-25,28,30-33H,6-12H2,1-5H3/t14-,15+,16+,17+,18-,20+,21-,22-,23+,24-,25+,26+,27+/m1/s1	ZYBNFYWETRVGHU-TVVUIGPGSA-N	CC(C)[C@@H]([C@@H](C[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)O)O)O)O)O
NPC171985	Morelloflavone	8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one	CHEMBL1215433	5464454	556.1	-4.745	2.42	4.473	11.0	7.0	198.12	3.0	6.0	InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1	GFWPWSNIXRDQJC-LMSSTIIKSA-N	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O
NPC171988	ZGPJMFUBGMSEDV-OLQHVUIGSA-N	n.a.	n.a.	6442373	328.17	-5.177	4.09	3.834	4.0	0.0	56.51	3.0	3.0	InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,18H,7-8H2,1-5H3/b11-6-/t13-,18+,20+/m0/s1	ZGPJMFUBGMSEDV-OLQHVUIGSA-N	C/C=C(/C)\C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@@]12C
NPC171990	JBZOSIMGQSCTJQ-CTXHMNPMSA-N	n.a.	n.a.	101866716	426.15	-2.768	1.22	1.056	10.0	4.0	148.05	9.0	3.0	InChI=1S/C20H26O10/c1-3-27-13(22)5-4-10-8-11-6-7-28-17(11)19(26-2)18(10)30-20-16(25)15(24)14(23)12(9-21)29-20/h6-8,12,14-16,20-21,23-25H,3-5,9H2,1-2H3/t12-,14-,15+,16-,20+/m1/s1	JBZOSIMGQSCTJQ-CTXHMNPMSA-N	CCOC(=O)CCc1cc2ccoc2c(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC172003	YOVASQUIMPDASA-UHFFFAOYSA-N	n.a.	n.a.	5320619	402.26	-3.764	4.597	7.33	2.0	2.0	40.46	7.0	3.0	InChI=1S/C28H34O2/c1-6-8-20-15-24(21-11-13-27(29)22(17-21)9-7-2)28(30)26(16-20)25-14-19(5)10-12-23(25)18(3)4/h6-7,11,13-18,23,25,29-30H,1-2,8-10,12H2,3-5H3	YOVASQUIMPDASA-UHFFFAOYSA-N	C=CCc1cc(c2ccc(c(CC=C)c2)O)c(c(c1)C1C=C(C)CCC1C(C)C)O
NPC172020	GQIJYUMTOUBHSH-UHFFFAOYSA-N	n.a.	n.a.	117669	164.06	-4.909	3.335	4.807	0.0	0.0	0.0	0.0	0.0	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	GQIJYUMTOUBHSH-UHFFFAOYSA-N	C(=Cc1ccc2c(c1)OCO2)C=CC(=O)N1CCCC1
NPC172033	4'-O-Beta-D-(2''-Acetyl-6''-Cinnamoyl)Glucopyranosyl-4,2',3'-Trihydroxychalcone	[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate	CHEMBL463197	10579559	606.17	-4.131	2.359	3.173	12.0	5.0	189.28	12.0	4.0	InChI=1S/C32H30O12/c1-18(33)42-31-30(40)29(39)25(17-41-26(36)16-10-19-5-3-2-4-6-19)44-32(31)43-24-15-13-22(27(37)28(24)38)23(35)14-9-20-7-11-21(34)12-8-20/h2-16,25,29-32,34,37-40H,17H2,1H3/b14-9+,16-10+/t25-,29-,30+,31-,32-/m1/s1	SBEYXFRVWXXGPA-KHVJMIKNSA-N	CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)/C=C/c1ccccc1)Oc1ccc(c(c1O)O)C(=O)/C=C/c1ccc(cc1)O
NPC172037	OVHUAFPHYGFWPY-XGWYGTEISA-N	n.a.	n.a.	n.a.	429.32	-4.539	4.682	4.071	4.0	2.0	60.77	0.0	6.0	InChI=1S/C27H43NO3/c1-15-12-27(3,31)25-8-16-4-5-18-19(21(16)14-28(25)13-15)10-22-20(18)11-24(30)23-9-17(29)6-7-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+,22-,23+,25+,26+,27+/m0/s1	OVHUAFPHYGFWPY-XGWYGTEISA-N	C[C@H]1C[C@](C)([C@H]2C[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](CC[C@]54C)O)[C@@H]3CN2C1)O
NPC172053	Squalane	2,6,10,15,19,23-hexamethyltetracosane	CHEMBL1552157	8089	422.49	-7.975	8.382	12.109	0.0	0.0	0.0	21.0	0.0	InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3	PRAKJMSDJKAYCZ-UHFFFAOYSA-N	CC(CCCC(CCCC(C)C)C)CCCCC(CCCC(CCCC(C)C)C)C
NPC172064	1-Isothiocyanato-3-Methylsulfanylpropane	1-isothiocyanato-3-methylsulfanylpropane	CHEMBL3186484	62351	147.02	-2.624	1.724	2.61	1.0	0.0	12.36	4.0	0.0	InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3	LDKSCZJUIURGMW-UHFFFAOYSA-N	CSCCCN=C=S
NPC172065	KHJAZXFTLKRBGR-CBNDULGDSA-N	n.a.	n.a.	5322124	504.25	-5.191	3.81	4.637	6.0	1.0	82.06	7.0	5.0	InChI=1S/C31H36O6/c1-28(2)23-19-25(35-26(32)16-15-21-11-7-5-8-12-21)30(4)24(36-27(33)22-13-9-6-10-14-22)17-18-29(3,34)31(30,20-23)37-28/h5-16,23-25,34H,17-20H2,1-4H3/b16-15+/t23?,24-,25?,29?,30-,31?/m0/s1	KHJAZXFTLKRBGR-CBNDULGDSA-N	CC1(C)C2CC([C@]3(C)[C@H](CCC(C)(C3(C2)O1)O)OC(=O)c1ccccc1)OC(=O)/C=C/c1ccccc1
NPC172066	(E)-3-[(1R,4S,7R,7Ar)-1-Hydroxy-3,7-Dimethyl-2,4,5,6,7,7A-Hexahydro-1H-Inden-4-Yl]-2-Methylprop-2-Enoic Acid	(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid	CHEMBL1565922	6537505	250.16	-2.3	1.578	2.866	3.0	2.0	57.53	2.0	2.0	InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1	XJNQXTISSHEQKD-UNXUOHHUSA-N	C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(/C(=O)O)\C
NPC172085	XCCVRHOIHNXBNH-BCOHAVPCSA-N	n.a.	n.a.	101135531	552.24	-5.324	3.084	4.029	9.0	0.0	121.64	5.0	7.0	InChI=1S/C31H36O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,22-24H,7,10,13,15H2,1-6H3/t18-,22-,23+,24+,27-,28-,29-,30?,31+/m0/s1	XCCVRHOIHNXBNH-BCOHAVPCSA-N	CC(C)CC(=O)O[C@@H]1C(=O)C23C(=O)C=C[C@]3(COC2(C)C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4[C@@]3([C@]12C)O4
NPC172090	IFIRIIBDWLSFFH-CYBMUJFWSA-N	n.a.	n.a.	10019512	330.11	-3.878	2.505	2.411	6.0	1.0	74.22	4.0	3.0	InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3/t13-/m1/s1	IFIRIIBDWLSFFH-CYBMUJFWSA-N	COc1ccc([C@H]2COc3cc(ccc3C2=O)O)c(c1OC)OC
NPC172095	RTHZSGZAVUIROF-UHFFFAOYSA-N	n.a.	n.a.	5317207	354.07	-4.231	2.274	4.06	7.0	2.0	106.2	3.0	4.0	InChI=1S/C19H14O7/c1-9-16(21)12(6-20)18(23)15-17(22)11(7-24-19(9)15)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-7,21,23H,4,8H2,1H3	RTHZSGZAVUIROF-UHFFFAOYSA-N	Cc1c(c(C=O)c(c2c(=O)c(Cc3ccc4c(c3)OCO4)coc12)O)O
NPC172112	ZIMQNNOENLFVMT-ZETCQYMHSA-N	n.a.	n.a.	n.a.	136.0	-0.92	-0.109	0.728	1.0	0.0	23.06	3.0	0.0	InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3/t7-/m1/s1	ZIMQNNOENLFVMT-ZETCQYMHSA-N	C=CC[S@](=O)SC
NPC172115	MVWBBTKAXTUNEE-UQTBZQPJSA-N	n.a.	n.a.	n.a.	593.36	-3.317	1.427	2.821	10.0	6.0	160.15	4.0	7.0	InChI=1S/C32H51NO9/c1-6-16(3)27(37)41-26-24(36)23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,26)39)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29+,30+,31-,32-/m0/s1	MVWBBTKAXTUNEE-UQTBZQPJSA-N	CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34[C@@H]([C@@H](C[C@H]5[C@]3(C)CC[C@@H]([C@@]5(O)O4)O)O)[C@]12O)O
NPC17212	RIVWJURWTHLRFT-AOERXXKASA-N	n.a.	n.a.	101281328	484.21	-5.049	1.796	2.918	8.0	0.0	112.41	5.0	5.0	InChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/b10-8+/t16-,20+,21+,22-,24-,25+,26+,27-/m1/s1	RIVWJURWTHLRFT-AOERXXKASA-N	CC(=C1C(=O)[C@@H]([C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4[C@]23O4)[C@@]1(C)/C=C/C(=O)OC)O)C
NPC172128	N,N'-(Butane-1,4-Diyl)Bis(2-Phenylacetamide)	2-phenyl-N-[4-[(2-phenylacetyl)amino]butyl]acetamide	CHEMBL2314223	2162324	324.18	-2.677	2.417	1.898	4.0	2.0	58.2	11.0	2.0	InChI=1S/C20H24N2O2/c23-19(15-17-9-3-1-4-10-17)21-13-7-8-14-22-20(24)16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,21,23)(H,22,24)	GYLIXRZGMBZSMD-UHFFFAOYSA-N	OC(=NCCCCN=C(Cc1ccccc1)O)Cc1ccccc1
NPC172136	ZWMDJBNGXKAIRO-PXKALVETSA-N	n.a.	n.a.	n.a.	500.31	-4.801	4.106	4.244	6.0	1.0	97.74	6.0	4.0	InChI=1S/C30H44O6/c1-15(17(3)28(35)36-7)8-9-16(2)19-10-11-20-24-23(32)14-21-18(4)22(31)12-13-29(21,5)25(24)26(33)27(34)30(19,20)6/h16-22,27,31,34H,1,8-14H2,2-7H3/t16-,17+,18+,19-,20+,21+,22-,27+,29+,30-/m1/s1	ZWMDJBNGXKAIRO-PXKALVETSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H]([C@@H](C)[C@@H]1CC3=O)O)[C@H](C)C(=O)OC
NPC172142	AEJYSVZYGHPRNK-YTKBBHSFSA-N	n.a.	n.a.	101727336	341.24	-4.873	3.757	4.01	3.0	0.0	29.54	0.0	6.0	InChI=1S/C22H31NO2/c1-14-11-23-12-16-6-5-15-3-2-4-18(15)22-10-8-19(24)25-13-21(16,22)9-7-17(14)20(22)23/h4,14-17,20H,2-3,5-13H2,1H3/t14-,15-,16-,17-,20+,21-,22+/m1/s1	AEJYSVZYGHPRNK-YTKBBHSFSA-N	C[C@@H]1CN2C[C@H]3CC[C@H]4CCC=C4[C@@]45CCC(=O)OC[C@]35CC[C@H]1[C@H]24
NPC17215	UFWGANQPWYXUQI-FDNTWFBCSA-N	n.a.	n.a.	72551450	478.11	-4.254	0.465	1.456	12.0	7.0	199.51	4.0	4.0	InChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)34-21-17(28)14-10(24)5-9(23)6-12(14)33-20(21)8-3-11(25)16(27)13(4-8)31-2/h3-7,15,18-19,22-27,29-30H,1-2H3/t7-,15-,18+,19+,22-/m0/s1	UFWGANQPWYXUQI-FDNTWFBCSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)OC)O)O)O)O)O)O)O
NPC172155	QVOZBDJFWDSZQW-IUODEOHRSA-N	n.a.	n.a.	102018071	261.14	-2.469	2.355	2.326	4.0	1.0	45.84	1.0	4.0	InChI=1S/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3/t12-,15-/m1/s1	QVOZBDJFWDSZQW-IUODEOHRSA-N	CO[C@@H]1CC=C2CCN3CCC4=C(C(=O)OC4)[C@@]23C1
NPC172158	XHMYANYRIDZIHX-UHFFFAOYSA-N	n.a.	n.a.	n.a.	314.08	-4.392	1.772	1.918	6.0	1.0	89.9	5.0	2.0	InChI=1S/C21H20O6/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(27-21(15)20)26-14-7-5-13(25-3)6-8-14/h4-8,10-11,22-23H,9H2,1-3H3	XHMYANYRIDZIHX-UHFFFAOYSA-N	CC(=CCc1c(cc(c2c(=O)cc(Oc3ccc(cc3)OC)oc12)O)O)C
NPC17216	SPCXZDDGSGTVAW-KQSVBRPFSA-N	n.a.	n.a.	5317859	204.19	-6.335	4.726	5.202	0.0	0.0	0.0	0.0	3.0	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9?,11-,12?,14?/m1/s1	SPCXZDDGSGTVAW-KQSVBRPFSA-N	CC1CCC2C(C3=C(C)CC[C@H]13)C2(C)C
NPC172164	XNGXWSFSJIQMNC-FGWQBOLJSA-N	n.a.	n.a.	n.a.	638.44	-3.972	3.928	3.84	9.0	7.0	160.07	7.0	5.0	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1	XNGXWSFSJIQMNC-FGWQBOLJSA-N	CC(=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@H]1[C@@H](C[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3[C@H](C[C@@]21C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC172171	Gomisin R	n.a.	CHEMBL465720	11516888	400.15	-5.101	3.603	3.695	7.0	1.0	75.61	2.0	5.0	InChI=1S/C22H24O7/c1-10-5-12-6-14-19(28-8-26-14)21(24-3)16(12)17-13(18(23)11(10)2)7-15-20(22(17)25-4)29-9-27-15/h6-7,10-11,18,23H,5,8-9H2,1-4H3/t10-,11-,18-/m0/s1	HOPDFAWBFXSPSA-FHGNATFXSA-N	C[C@H]1Cc2cc3c(c(c2-c2c(cc4c(c2OC)OCO4)[C@H]([C@H]1C)O)OC)OCO3
NPC172193	ZLJOGSNKODRXJP-KJKKMCGMSA-N	n.a.	n.a.	n.a.	376.3	-5.152	4.478	5.703	3.0	0.0	35.53	9.0	2.0	InChI=1S/C24H40O3/c1-7-26-22(27-8-2)16-19(17-25)11-12-20-18(3)10-13-21-23(4,5)14-9-15-24(20,21)6/h11,17,20-22H,3,7-10,12-16H2,1-2,4-6H3/b19-11+/t20-,21-,24+/m0/s1	ZLJOGSNKODRXJP-KJKKMCGMSA-N	CCOC(C/C(=C\C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)/C=O)OCC
NPC172194	VCVXQWHGEPXTAL-QOTGBRPGSA-N	n.a.	n.a.	n.a.	498.33	-5.127	5.296	7.574	5.0	1.0	80.67	10.0	2.0	InChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)29(9,16-13-20(3)4)28(34)31(27(23)36-24,17-14-21(5)6)25(32)22(7)8/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1	VCVXQWHGEPXTAL-QOTGBRPGSA-N	CC(=CCC[C@@](C)([C@@H]1CC2=C([C@@](CC=C(C)C)(C(=O)C(C)C)C(=O)[C@@](C)(CC=C(C)C)C2=O)O1)O)C
NPC172195	YFXJLDCTEUBHCO-IBEHDNSVSA-N	n.a.	n.a.	51136357	358.13	-1.241	-0.5	-0.619	9.0	5.0	145.91	7.0	2.0	InChI=1S/C16H22O9/c1-23-11-6-8(2-3-10(11)19)9(18)4-5-24-16-15(22)14(21)13(20)12(7-17)25-16/h2-3,6,12-17,19-22H,4-5,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1	YFXJLDCTEUBHCO-IBEHDNSVSA-N	COc1cc(ccc1O)C(=O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC172203	SHZGCJCMOBCMKK-GASJEMHNSA-N	n.a.	n.a.	439746	164.07	0.317	-1.662	-1.757	5.0	4.0	90.15	0.0	1.0	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1	SHZGCJCMOBCMKK-GASJEMHNSA-N	C[C@@H]1[C@H]([C@@H]([C@H](C(O)O1)O)O)O
NPC172204	LKLWVKCEYSPQHL-BJQOMGFOSA-O	n.a.	n.a.	9884460	342.17	-1.038	2.276	-0.644	5.0	2.0	58.92	2.0	4.0	InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21?/m0/s1	LKLWVKCEYSPQHL-BJQOMGFOSA-O	C[N+]12CCc3cc(c(cc3[C@@H]2Cc2ccc(c(c2C1)O)OC)O)OC
NPC172208	HKQZUYOVMYOFIT-XIRBYKGTSA-N	n.a.	n.a.	6713968	377.26	-3.328	1.262	1.369	5.0	3.0	73.16	2.0	6.0	InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13?,14+,15?,16+,17?,18?,19-,20+,21+,22?/m1/s1	HKQZUYOVMYOFIT-XIRBYKGTSA-N	CCN1C[C@]2(C)CC[C@@H](C34C5C[C@@H]6[C@H](C[C@](C(CC23)[C@@H]14)(C5C6O)O)OC)O
NPC172212	OFZBQQUVMQGHDJ-SOUVJXGZSA-N	n.a.	n.a.	442398	290.08	-2.986	1.191	0.93	6.0	5.0	110.38	1.0	3.0	InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14-,15+/m0/s1	OFZBQQUVMQGHDJ-SOUVJXGZSA-N	c1cc(c(cc1[C@@H]1[C@H]([C@H](c2ccc(cc2O1)O)O)O)O)O
NPC172219	Pisiferol	(4bR,8aS)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol	CHEMBL193987	185553	302.22	-4.597	4.222	4.79	2.0	2.0	40.46	2.0	3.0	InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m0/s1	NKGGFTFDYGTUSL-ICSRJNTNSA-N	OC[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C
NPC172221	WXJRUJMVUYACEN-FPIBAHAOSA-N	n.a.	n.a.	n.a.	364.15	-2.431	1.196	0.591	7.0	1.0	99.13	6.0	2.0	InChI=1S/C19H24O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,16-18,20H,1,4-5,8-10H2,2-3H3/b14-7+,15-6-/t16-,17+,18+/m0/s1	WXJRUJMVUYACEN-FPIBAHAOSA-N	C=C1[C@@H]2[C@H](C/C(=C/CC/C(=C\[C@H]2OC1=O)/CO)/COC(=O)C)OC(=O)C
NPC172230	PWKVHHWFBTXMHU-UFNANVBGSA-N	n.a.	n.a.	14009037	372.16	-4.35	3.205	3.179	6.0	2.0	77.38	4.0	4.0	InChI=1S/C21H24O6/c1-24-18-7-11(4-5-16(18)22)20-13-9-17(23)19(25-2)8-12(13)6-14-15(20)10-27-21(14)26-3/h4-5,7-9,14-15,20-23H,6,10H2,1-3H3/t14-,15+,20+,21+/m1/s1	PWKVHHWFBTXMHU-UFNANVBGSA-N	COc1cc(ccc1O)[C@H]1c2cc(c(cc2C[C@@H]2[C@@H]1CO[C@@H]2OC)OC)O
NPC172231	IXCATFWRZYSQPS-UHFFFAOYSA-N	n.a.	n.a.	10149232	254.17	-6.151	5.104	6.166	1.0	0.0	9.23	3.0	2.0	InChI=1S/C18H22O/c1-6-14-11-15(8-7-13(2)3)17-16(12-14)9-10-18(4,5)19-17/h6-7,9-12H,1,8H2,2-5H3	IXCATFWRZYSQPS-UHFFFAOYSA-N	C=Cc1cc(CC=C(C)C)c2c(C=CC(C)(C)O2)c1
NPC172232	UKAKIXQJHXUJBH-LZMFKRQASA-N	n.a.	n.a.	11524520	421.93	-4.927	4.068	4.65	2.0	0.0	18.46	1.0	2.0	InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h7,18-19,21,23-24,28-30H,6,8-16H2,1-5H3/t18-,19+,21-,23+,24+,25-,26-,27+/m1/s1	UKAKIXQJHXUJBH-LZMFKRQASA-N	CC(=CCC[C@@H](C)[C@H]1CCC2=C3C[C@@H]([C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)C
NPC172234	VCRGQEOJJJBBNZ-UHFFFAOYSA-N	n.a.	n.a.	11703574	378.15	-3.019	3.782	5.676	5.0	2.0	79.9	2.0	4.0	InChI=1S/C23H22O5/c1-6-22(2,3)16-20-13(10-11-23(4,5)28-20)18(26)15-17(25)12-8-7-9-14(24)19(12)27-21(15)16/h6-11,24,26H,1H2,2-5H3	VCRGQEOJJJBBNZ-UHFFFAOYSA-N	C=CC(C)(C)c1c2c(C=CC(C)(C)O2)c(c2c(=O)c3cccc(c3oc12)O)O
NPC172250	Erysubin F	7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one	CHEMBL2159045	12051847	390.18	-2.73	4.053	6.48	4.0	2.0	70.67	5.0	3.0	InChI=1S/C25H26O4/c1-15(2)5-7-18-13-17(8-11-22(18)26)21-14-29-25-19(9-6-16(3)4)23(27)12-10-20(25)24(21)28/h5-6,8,10-14,26-27H,7,9H2,1-4H3	YBJJPNXZVZRDIU-UHFFFAOYSA-N	CC(=CCc1cc(ccc1O)c1coc2c(CC=C(C)C)c(ccc2c1=O)O)C
NPC172253	5,7,40-Trimethoxyflavan	(2S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene	CHEMBL240930	44437744	300.14	-5.792	3.59	4.262	4.0	0.0	36.92	4.0	3.0	InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3/t16-/m0/s1	NODOVAFZWHOGIU-INIZCTEOSA-N	COc1ccc(cc1)[C@@H]1CCc2c(cc(cc2O1)OC)OC
NPC172254	NRAUXOUEEIAHLL-ZBMPLRJQSA-N	n.a.	n.a.	n.a.	455.34	-5.807	4.948	6.147	4.0	1.0	58.89	4.0	5.0	InChI=1S/C29H45NO3/c1-17-6-9-25(30-16-17)18(2)27-26(33-19(3)31)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-24,26-27,32H,6,8-16H2,1-5H3/t17-,18+,21-,22-,23-,24-,26+,27-,28-,29-/m0/s1	NRAUXOUEEIAHLL-ZBMPLRJQSA-N	C[C@H]1CCC(=NC1)[C@@H](C)[C@H]1[C@@H](C[C@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)OC(=O)C
NPC172262	7-Hydroxy-2-(4-Hydroxyphenyl)Chromen-4-One	7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL294878	5282073	254.06	-3.64	2.803	3.343	4.0	2.0	70.67	1.0	3.0	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O
NPC172276	JYTPGFZCXMNCDX-FQFJXVCSSA-N	n.a.	n.a.	6324852	428.17	-2.416	-0.439	-0.847	10.0	7.0	177.14	1.0	5.0	InChI=1S/C20H28O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8-15,21-26,28H,4-6H2,1-2H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19?,20-/m0/s1	JYTPGFZCXMNCDX-FQFJXVCSSA-N	CC1=C[C@@H]([C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@]34COC(CO)([C@H]([C@@H]([C@H]23)O)O)[C@@]4([C@H](C(=O)O1)O)O)O)O
NPC172282	LDNMCEVFNQJLEW-DZGUMZCGSA-N	n.a.	n.a.	n.a.	1062.52	-3.181	0.613	0.353	23.0	13.0	355.29	15.0	9.0	InChI=1S/C51H82O23/c1-20(18-66-45-40(62)38(60)36(58)30(16-52)69-45)9-12-51(65-6)21(2)33-29(74-51)15-27-25-8-7-23-13-24(54)14-32(50(23,5)26(25)10-11-49(27,33)4)71-48-44(35(57)28(55)19-67-48)73-47-42(64)43(34(56)22(3)68-47)72-46-41(63)39(61)37(59)31(17-53)70-46/h7,21-22,24-48,52-64H,1,8-19H2,2-6H3/t21-,22-,24+,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51+/m0/s1	LDNMCEVFNQJLEW-DZGUMZCGSA-N	C=C(CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC17230	ZDVAUIAXISUJMA-JEOSRPPHSA-N	n.a.	n.a.	n.a.	914.52	-3.194	2.501	2.438	17.0	11.0	277.91	12.0	8.0	InChI=1S/C47H78O17/c1-20(21(2)19-59-42-39(56)37(54)34(51)30(17-48)62-42)15-47(58)16-24-13-29-27-8-7-25-14-26(9-11-45(25,5)28(27)10-12-46(29,6)32(24)22(47)3)61-44-41(38(55)35(52)31(18-49)63-44)64-43-40(57)36(53)33(50)23(4)60-43/h7,20-24,26-44,48-58H,8-19H2,1-6H3/t20-,21-,22+,23+,24+,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45+,46+,47-/m1/s1	ZDVAUIAXISUJMA-JEOSRPPHSA-N	C[C@H](C[C@]1(C[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@@H](CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H]1C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC172304	ZKNBKMKBFDAWTE-UHFFFAOYSA-N	n.a.	n.a.	101232218	470.12	-1.318	0.299	-0.213	10.0	5.0	170.82	11.0	2.0	InChI=1S/C21H26O10S/c1-30-18-9-12(7-16(23)20(18)25)3-5-14(22)11-15(32(27,28)29)6-4-13-8-17(24)21(26)19(10-13)31-2/h7-10,15,23-26H,3-6,11H2,1-2H3,(H,27,28,29)	ZKNBKMKBFDAWTE-UHFFFAOYSA-N	COc1cc(CCC(=O)CC(CCc2cc(c(c(c2)OC)O)O)S(=O)(=O)O)cc(c1O)O
NPC172311	3Beta-O-Cis-P-Coumaroyl-20Beta-Hydroxy-12-Ursen-28-Oic Acid	(1R,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL505587	11692990	618.39	-4.242	5.199	6.867	6.0	3.0	104.06	5.0	6.0	InChI=1S/C39H54O6/c1-24-32-27-13-14-29-35(4)18-17-30(45-31(41)15-10-25-8-11-26(40)12-9-25)34(2,3)28(35)16-19-37(29,6)36(27,5)20-22-39(32,33(42)43)23-21-38(24,7)44/h8-13,15,24,28-30,32,40,44H,14,16-23H2,1-7H3,(H,42,43)/b15-10-/t24-,28+,29-,30+,32+,35+,36-,37-,38+,39-/m1/s1	QBVWEVAJCNZONP-JKGUJMMISA-N	O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@](C)(O)CC1)C(=O)O)C)C)/C=C\c1ccc(cc1)O
NPC172319	ZDJYWPQCNAPESX-UHFFFAOYSA-N	n.a.	n.a.	10085385	596.35	-3.514	3.222	3.242	9.0	4.0	134.19	8.0	2.0	InChI=1S/C17H18O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3	ZDJYWPQCNAPESX-UHFFFAOYSA-N	Cc1c(cc(c(C(=O)CCc2ccccc2)c1O)OC)O
NPC172329	1,2-Seco-Trypacidin	methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate	CHEMBL61100	23872041	346.11	-3.872	2.707	3.001	7.0	2.0	102.29	6.0	2.0	InChI=1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3	XJOBKBUGVMLSEJ-UHFFFAOYSA-N	Cc1cc(c(c(c1)OC)C(=O)c1c(cc(cc1OC)O)C(=O)OC)O
NPC172333	ZYWSNHKXAZICNY-UHFFFAOYSA-N	n.a.	n.a.	12444943	344.09	-3.813	2.723	3.06	7.0	2.0	98.36	4.0	3.0	InChI=1S/C18H16O7/c1-22-14-8-12(21)15-11(20)7-13(25-18(15)17(14)24-3)9-5-4-6-10(19)16(9)23-2/h4-8,19,21H,1-3H3	ZYWSNHKXAZICNY-UHFFFAOYSA-N	COc1cc(c2c(=O)cc(c3cccc(c3OC)O)oc2c1OC)O
NPC172337	HKODIGSRFALUTA-GMWZVWMNSA-N	n.a.	n.a.	n.a.	335.17	-2.594	1.449	2.01	6.0	1.0	76.07	0.0	3.0	InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11?,14-,15?,18-/m1/s1	HKODIGSRFALUTA-GMWZVWMNSA-N	C/C=C\1/CC(C)[C@](C)(C(=O)OCC2=CCN3CC[C@H](C23)OC1=O)O
NPC172341	UTBFITAKBXMXCZ-PWSUYJOCSA-N	n.a.	n.a.	13368074	218.17	-4.513	3.986	4.759	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,16H,5-6H2,1-4H3/t10-,12+/m1/s1	UTBFITAKBXMXCZ-PWSUYJOCSA-N	CC(C)[C@@H]1CC[C@@H](C)c2cc(c(C)cc12)O
NPC172343	JDRMYOQETPMYQX-UHFFFAOYSA-N	n.a.	n.a.	77487	132.04	0.226	0.869	-0.199	4.0	1.0	63.6	4.0	0.0	InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/p-1	JDRMYOQETPMYQX-UHFFFAOYSA-N	COC(=O)CCC(=O)[O-]
NPC172352	BYALYZGUSBVZQP-UHFFFAOYSA-N	n.a.	n.a.	195287	596.17	-3.079	0.55	-0.458	15.0	8.0	234.29	8.0	5.0	InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3	BYALYZGUSBVZQP-UHFFFAOYSA-N	COc1cc(ccc1O)C1CC(=O)c2c(cc(cc2O1)OC1C(C(C(C(CO)O1)O)O)OC1C(C(CO)(CO1)O)O)O
NPC172361	(3R,4R,4Ar,6Ar,6Bs,8Ar,12Ar,14Ar,14Br)-3-Hydroxy-4,6A,6B,8A,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-4-Carboxylic Acid	(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid	CHEMBL395428	637234	456.36	-5.062	4.856	6.206	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1	BZXULBWGROURAF-IKNLXHIFSA-N	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([C@@](C)([C@@H]5CC[C@@]34C)C(=O)[O-])O)[C@@H]2C1
NPC172363	CBNBKCDVIVSCHZ-UXARXIDKSA-N	n.a.	n.a.	101733179	460.14	-2.149	1.474	1.09	10.0	7.0	169.3	3.0	4.0	InChI=1S/C23H24O10/c24-10-18-19(29)20(30)22-23(32-18)31-17(3-1-2-11-4-6-13(25)15(27)8-11)21(33-22)12-5-7-14(26)16(28)9-12/h4-9,17-30H,3,10H2/t17?,18-,19-,20+,21?,22-,23-/m1/s1	CBNBKCDVIVSCHZ-UXARXIDKSA-N	C(#Cc1ccc(c(c1)O)O)CC1C(c2ccc(c(c2)O)O)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2O1)O)O
NPC172365	Porsapogenin 7	n.a.	CHEMBL501565	44566621	951.52	-3.25	2.971	3.376	18.0	9.0	272.62	9.0	9.0	InChI=1S/C49H77NO17/c1-21-33(54)37(58)39(67-41-38(59)34(55)25(52)19-61-41)42(63-21)62-20-26-35(56)36(57)32(50-22(2)51)40(64-26)65-30-13-14-46(7)27(45(30,5)6)12-15-47(8)28(46)11-10-23-24-16-44(3,4)31-18-49(24,43(60)66-31)29(53)17-48(23,47)9/h10,21,24-42,52-59H,11-20H2,1-9H3,(H,50,51)/t21-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,46+,47-,48-,49-/m1/s1	LCXRMFCNJMQRKG-FYPPXOAGSA-N	CC(=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C)O
NPC172366	KIJYSICAJWQCER-LKZNCAPQSA-N	n.a.	n.a.	21146079	514.37	-4.783	4.797	5.834	5.0	2.0	83.83	3.0	5.0	InChI=1S/C32H50O5/c1-19-11-16-32(26(34)35)18-17-29(6)21(25(32)31(19,8)36)9-10-23-28(5)14-13-24(37-20(2)33)27(3,4)22(28)12-15-30(23,29)7/h9,19,22-25,36H,10-18H2,1-8H3,(H,34,35)/t19-,22+,23-,24+,25-,28+,29-,30-,31-,32+/m1/s1	KIJYSICAJWQCER-LKZNCAPQSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)[C@@H]2[C@]1(C)O)C(=O)O
NPC172373	TXEJUZMIQVTZHO-FQUXZYTCSA-N	n.a.	n.a.	n.a.	242.08	-2.4	-0.674	-0.509	6.0	2.0	100.9	2.0	2.0	InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-22,30H,1,7-14H2,2-6H3,(H,33,34)/t16-,17-,18+,19-,20+,21+,22-,28+,29-/m1/s1	TXEJUZMIQVTZHO-FQUXZYTCSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H]([C@@H](C)[C@@H]1CC3=O)O)[C@@H](C)C(=O)O
NPC172374	Symplocososide D	butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate	CHEMBL499262	21574248	1266.71	-3.946	3.486	4.989	23.0	11.0	356.81	24.0	8.0	InChI=1S/C66H106O23/c1-14-16-26-81-57(80)51-49(86-58-46(74)44(72)38(30-68)83-58)48(76)50(87-59-47(75)45(73)43(71)37(29-67)82-59)60(88-51)84-41-23-24-63(11)39(62(41,9)10)22-25-64(12)40(63)21-20-35-36-28-61(7,8)54(85-42(70)27-33(5)19-17-18-32(3)4)55(89-56(79)34(6)15-2)66(36,31-69)53(78)52(77)65(35,64)13/h18,20,27,34,36-41,43-55,58-60,67-69,71-78H,14-17,19,21-26,28-31H2,1-13H3/b33-27+/t34?,36-,37+,38-,39-,40+,41-,43+,44-,45-,46+,47+,48-,49-,50+,51-,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1	NRJDYTBXPQINHA-TWEYXVJISA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@H]([C@@H]([C@]5(CO)[C@@H]([C@@H]([C@@]43C)O)O)OC(=O)C(C)CC)OC(=O)/C=C(\C)/CCC=C(C)C)C2(C)C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O
NPC172378	FQEQMASDZFXSJI-WXRRBKDZSA-N	n.a.	n.a.	10246	244.16	-1.44	1.354	1.642	3.0	0.0	25.24	0.0	4.0	InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12?,13-/m1/s1	FQEQMASDZFXSJI-WXRRBKDZSA-N	C1CCN2CC3CC(Cn4c3cccc4=O)[C@H]2C1
NPC17240	PDALBPBLFWHDRD-RBZFPXEDSA-N	n.a.	n.a.	21770237	344.16	-3.567	3.075	3.008	5.0	2.0	68.15	8.0	2.0	InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5,7-13,20-22H,1,6H2,2-4H3/t13-,20-/m0/s1	PDALBPBLFWHDRD-RBZFPXEDSA-N	C=CCc1ccc(c(c1)OC)O[C@@H](C)[C@@H](c1ccc(c(c1)OC)O)O
NPC172403	(3,4-Dimethoxy-Benzyl)-[2-(4-Methoxy-Phenyl)-Ethyl]-Methyl-Amine	N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine	CHEMBL105087	441586	315.18	-3.123	3.044	2.92	4.0	0.0	30.93	8.0	2.0	InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3	LTXRLUQBZWBCGH-UHFFFAOYSA-N	COc1ccc(cc1)CCN(Cc1ccc(c(c1)OC)OC)C
NPC172419	1,2,3,6-Tetra-O-Galloyl-Beta-D-Glucose	[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL449947	73178	788.11	-2.49	0.888	1.696	22.0	13.0	377.42	13.0	5.0	InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1	RATQVALKDAUZBW-XPMKZLBQSA-N	O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
NPC172425	HWJXKLRHGKKFBY-SOFGYWHQSA-N	n.a.	n.a.	44257516	424.22	-4.106	4.499	6.92	5.0	3.0	79.15	6.0	3.0	InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)28)17-12-21-24(31-14-17)13-23(30-5)20(26(21)29)9-7-16(3)4/h6-8,10-11,13,15,17,27-29H,9,12,14H2,1-5H3/b8-6+	HWJXKLRHGKKFBY-SOFGYWHQSA-N	CC(C)/C=C/c1c(ccc(C2Cc3c(cc(c(CC=C(C)C)c3O)OC)OC2)c1O)O
NPC172434	PCIZFQVDNDHRPP-WOIVZMLFSA-N	n.a.	n.a.	12019948	428.33	-5.152	4.624	5.07	3.0	2.0	52.99	4.0	5.0	InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25-,26+,27+,28-/m0/s1	PCIZFQVDNDHRPP-WOIVZMLFSA-N	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@]21[C@H]([C@H]3O)O2)O
NPC172436	VKHQBVXIXNZPGS-MRWSCNBVSA-N	n.a.	n.a.	n.a.	280.13	-2.047	1.189	1.013	5.0	2.0	79.29	0.0	3.0	InChI=1S/C15H20O5/c1-7-6-10-11(8(2)14(18)19-10)12(17)13-15(3,20-13)5-4-9(7)16/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15+/m0/s1	VKHQBVXIXNZPGS-MRWSCNBVSA-N	C=C1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@H]2[C@@](C)(CC[C@@H]1O)O2)O
NPC172439	CRGMIRPYRQVNGC-WUUBZBNVSA-N	n.a.	n.a.	n.a.	758.58	-5.432	6.211	9.49	5.0	2.0	91.67	8.0	8.0	InChI=1S/C50H78O5/c1-31(33-17-23-47(9)39-15-14-37-43(4,5)40(52)19-25-49(37)30-50(39,49)27-26-46(33,47)8)28-35(51)34-29-32(16-22-44(34,6)41(53)54)12-13-38-45(7)21-11-20-42(2,3)36(45)18-24-48(38,10)55/h16,31,33-34,36-39,55H,11-15,17-30H2,1-10H3,(H,53,54)/t31-,33-,34-,36+,37+,38-,39+,44+,45+,46-,47+,48-,49-,50+/m1/s1	CRGMIRPYRQVNGC-WUUBZBNVSA-N	C[C@H](CC(=O)[C@H]1CC(=CC[C@]1(C)C(=O)O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]54C[C@@]35CC[C@]12C
NPC17244	(R)-Aminocarnitine	(3R)-3-amino-4-(trimethylazaniumyl)butanoate	CHEMBL2114397	121830	160.12	0.131	-2.465	-3.561	4.0	2.0	66.15	4.0	0.0	InChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3/t6-/m1/s1	DAWBGYHPBBDHMQ-ZCFIWIBFSA-N	C[N+](C)(C)C[C@@H](CC(=O)[O-])N
NPC172440	STUGAIDUQVESQE-MEDZGJRSSA-N	n.a.	n.a.	n.a.	248.14	-3.151	1.865	1.849	3.0	1.0	46.53	0.0	3.0	InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-11,13,16H,2,4-7H2,1,3H3/t10-,11-,13+,15-/m0/s1	STUGAIDUQVESQE-MEDZGJRSSA-N	CC1=C2[C@H]3[C@@H](CC[C@@]2(C)[C@H](CC1)O)C(=C)C(=O)O3
NPC172442	MKFNGLHIEAHRCD-AIFSHUDHSA-N	n.a.	n.a.	10046593	400.16	-4.449	3.563	4.101	3.0	3.0	60.69	4.0	2.0	InChI=1S/C20H33BrO3/c1-12(2)15-7-9-20(5,24)18(22)16(15)10-13(3)14-6-8-19(4,23)17(21)11-14/h14-18,22-24H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18-,19+,20-/m1/s1	MKFNGLHIEAHRCD-AIFSHUDHSA-N	C=C(C)[C@H]1CC[C@](C)([C@@H]([C@@H]1CC(=C)[C@@H]1CC[C@@](C)([C@@H](C1)Br)O)O)O
NPC172457	JEUYDTPWGDAPMX-TVQRCGJNSA-N	n.a.	n.a.	n.a.	244.15	-5.271	3.75	5.006	2.0	0.0	22.37	1.0	3.0	InChI=1S/C16H20O2/c1-9-5-6-13(17-4)12-7-14-16(10(2)8-18-14)11(3)15(9)12/h7-9,13H,5-6H2,1-4H3/t9-,13+/m0/s1	JEUYDTPWGDAPMX-TVQRCGJNSA-N	C[C@H]1CC[C@H](c2cc3c(c(C)co3)c(C)c12)OC
NPC172462	XKMSLBUURKXWTL-VSYDNFRNSA-N	n.a.	n.a.	n.a.	250.23	-5.186	4.293	5.482	1.0	0.0	17.07	0.0	1.0	InChI=1S/C43H62O16/c1-37(2)19-9-12-42(7)31(18(44)15-20-40(42,5)13-14-41(6)22-16-38(3,36(54)56-22)17-43(20,41)8)39(19,4)11-10-21(37)55-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,45-49H,9-14,16-17H2,1-8H3,(H,50,51)(H,52,53)/t19-,21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,34+,35-,38+,39-,40+,41-,42+,43-/m0/s1	XKMSLBUURKXWTL-VSYDNFRNSA-N	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@@]3(C)[C@@H]5C[C@](C)(C[C@@]43C)C(=O)O5)[C@@]2(C)CC[C@@H]1O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](C(=O)O)O1)O)O)O
NPC172469	XBHWAKRDNVCHEC-APYVTPOUSA-N	n.a.	n.a.	n.a.	496.19	-3.397	-0.205	-0.287	11.0	7.0	178.53	11.0	3.0	InChI=1S/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3/t16-,20+,21-,22+,23-,24+/m1/s1	XBHWAKRDNVCHEC-APYVTPOUSA-N	COc1cc(ccc1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@H]([C@H](CO)Oc1ccc(CCCO)cc1O)O
NPC172474	DRQVGVASTZKOLP-NYIVEISTSA-N	n.a.	n.a.	9864989	386.21	-3.504	3.235	5.425	5.0	2.0	83.83	5.0	4.0	InChI=1S/C23H30O5/c1-12(2)7-14-8-23(6-5-22(13(3)4)9-17(22)23)28-21-16(11-25)19(26)15(10-24)20(27)18(14)21/h10-14,17,26-27H,5-9H2,1-4H3/t14-,17+,22-,23-/m1/s1	DRQVGVASTZKOLP-NYIVEISTSA-N	CC(C)C[C@@H]1C[C@@]2(CC[C@@]3(C[C@H]23)C(C)C)Oc2c(C=O)c(c(C=O)c(c12)O)O
NPC17248	WZKNIMMWWQHMCG-RATPVMGUSA-N	n.a.	n.a.	5315711	552.43	-6.548	5.853	8.701	1.0	0.0	12.53	10.0	3.0	InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-26,30,36H,15-16,27-29H2,1-10H3/b12-11+,19-13-,20-14-,25-24+,30-26+,31-17+,32-18+,33-21-,34-22-	WZKNIMMWWQHMCG-RATPVMGUSA-N	C/C(=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C\C12C(C)(C)CCCC1(C)O2)/C=C\C=C(\C)/C=C/C1C(=CCCC1(C)C)C
NPC172494	MGXAKXRVQRODDX-GNQXGQJISA-N	n.a.	n.a.	101553595	406.13	-4.406	0.849	2.501	9.0	3.0	135.66	1.0	6.0	InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16-,18-,19-,20-/m0/s1	MGXAKXRVQRODDX-GNQXGQJISA-N	CC1=C2[C@H]([C@@H]([C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]63[C@H](C(=O)O[C@H]6O[C@]24C(=O)O5)O)O)OC1=O
NPC17250	RAYZRCGMIDUTKS-RGFZOXCPSA-N	n.a.	n.a.	102183193	388.14	-1.111	0.024	-0.006	10.0	4.0	144.14	5.0	3.0	InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11?,12-,13+,14-,16+,17+/m1/s1	RAYZRCGMIDUTKS-RGFZOXCPSA-N	C=C[C@@H]1[C@@H]2CC(OC)OC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC172506	ZHXXIJSSOFKSHT-VIOYOKNYSA-N	n.a.	n.a.	n.a.	442.24	-5.111	4.127	4.606	6.0	1.0	78.13	5.0	4.0	InChI=1S/C26H34O6/c1-15-7-9-17-18(10-11-20(27)25(17,2)3)26(15,4)14-31-23-19(29-5)13-16-8-12-21(28)32-22(16)24(23)30-6/h8-9,12-13,15,18,20,27H,7,10-11,14H2,1-6H3/t15-,18+,20-,26+/m0/s1	ZHXXIJSSOFKSHT-VIOYOKNYSA-N	C[C@H]1CC=C2[C@@H](CC[C@@H](C2(C)C)O)[C@]1(C)COc1c(cc2ccc(=O)oc2c1OC)OC
NPC172507	BVLPXKYBBOURAF-UHFFFAOYSA-N	n.a.	n.a.	5491366	489.28	-3.847	2.577	4.258	9.0	1.0	138.66	11.0	2.0	InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36)/p-2	BVLPXKYBBOURAF-UHFFFAOYSA-N	c1cc(c(cc1CCO)c1c(c2c(C(=O)c3cc(c(c(c3C2=O)C(=O)O)C(=O)O)[O-])c(c1O)O)O)[O-]
NPC172518	STECJAGHUSJQJN-MKXJHAPZSA-N	n.a.	n.a.	153311	303.15	-2.283	0.677	1.188	5.0	1.0	62.3	5.0	4.0	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15?,16?/m1/s1	STECJAGHUSJQJN-MKXJHAPZSA-N	CN1[C@@H]2CC(C[C@H]1C1C2O1)OC(=O)[C@H](CO)c1ccccc1
NPC17252	DMCAIQPOZBXYTA-ASYKHRJRSA-N	n.a.	n.a.	11995583	674.25	-3.702	2.843	3.406	13.0	5.0	180.24	9.0	7.0	InChI=1S/C60H94O27/c1-24-11-16-60(55(76)87-53-46(74)42(70)39(67)31(82-53)22-79-50-47(75)43(71)48(32(83-50)23-77-26(3)62)85-51-44(72)40(68)36(64)25(2)80-51)18-17-58(7)27(28(60)19-24)9-10-34-57(6)14-13-35(56(4,5)33(57)12-15-59(34,58)8)84-54-49(37(65)29(63)21-78-54)86-52-45(73)41(69)38(66)30(20-61)81-52/h9,25,28-54,61,63-75H,1,10-23H2,2-8H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1	DMCAIQPOZBXYTA-ASYKHRJRSA-N	C=C1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O
NPC172520	NPYMLYGXYRKLPN-JPXXCTSLSA-N	n.a.	n.a.	10267519	312.14	-3.549	4.153	4.774	4.0	4.0	80.92	4.0	2.0	InChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-12,20-23H,1-2H3/b5-4+,8-3+	NPYMLYGXYRKLPN-JPXXCTSLSA-N	CC(C)/C=C/c1c(cc(/C=C/c2ccc(cc2O)O)cc1O)O
NPC172525	9-Deoxygoniopypyrone	(1R,3S,4S,5R)-4-hydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one	CHEMBL505003	126233	234.09	-2.308	1.475	1.623	4.0	1.0	55.76	1.0	3.0	InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1	ZPVLUTBGTWEMGV-AAXDQBDMSA-N	O=C1C[C@H]2C[C@@H](O1)[C@@H]([C@@H](O2)c1ccccc1)O
NPC172539	FLUOSFVUPTUYEX-PFSBYTJDSA-N	n.a.	n.a.	5321234	335.17	-2.059	1.532	1.356	6.0	1.0	76.07	0.0	3.0	InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12?,14-,15-,18?/m1/s1	FLUOSFVUPTUYEX-PFSBYTJDSA-N	CC1C(=C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)C(C)(C1C)O)[C@H]23
NPC172563	DOVZXLLTBZQJDB-SKDKGQFXSA-N	n.a.	n.a.	42638981	448.15	-4.723	3.417	4.215	7.0	3.0	105.45	6.0	4.0	InChI=1S/C26H24O7/c1-31-22-14-20(29)24(19(28)10-8-15-6-4-3-5-7-15)26-17(22)13-21(30)25(33-26)16-9-11-18(27)23(12-16)32-2/h3-12,14,21,25,27,29-30H,13H2,1-2H3/b10-8+/t21-,25+/m0/s1	DOVZXLLTBZQJDB-SKDKGQFXSA-N	COc1cc(c(C(=O)/C=C/c2ccccc2)c2c1C[C@@H]([C@@H](c1ccc(c(c1)OC)O)O2)O)O
NPC172572	GFHICTQGQGHRRY-UHFFFAOYSA-N	n.a.	n.a.	42607707	316.13	-4.003	2.857	4.064	5.0	3.0	86.99	5.0	2.0	InChI=1S/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3	GFHICTQGQGHRRY-UHFFFAOYSA-N	Cc1c(c(C(=O)CCc2ccc(cc2)O)c(c(C)c1OC)O)O
NPC172591	AIJJLLDYGXOWRN-CEMLEFRQSA-N	n.a.	n.a.	11359963	346.25	-4.907	4.106	5.019	3.0	1.0	38.69	4.0	3.0	InChI=1S/C22H34O3/c1-14(2)16-12-15-8-9-19-21(3,17(15)13-18(16)23)10-7-11-22(19,4)20(24-5)25-6/h12-14,19-20,23H,7-11H2,1-6H3/t19-,21-,22-/m1/s1	AIJJLLDYGXOWRN-CEMLEFRQSA-N	CC(C)c1cc2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(OC)OC)c2cc1O
NPC172592	IBDXKOMJJVWLAI-VOHNLHDFSA-N	n.a.	n.a.	14186900	636.17	-4.741	0.331	0.66	16.0	8.0	255.27	8.0	5.0	InChI=1S/C29H32O16/c1-10-19(34)26(44-28-23(38)22(37)20(35)17(43-28)9-40-11(2)30)24(39)29(41-10)45-27-21(36)18-15(33)7-14(32)8-16(18)42-25(27)12-3-5-13(31)6-4-12/h3-8,10,17,19-20,22-24,26,28-29,31-35,37-39H,9H2,1-2H3/t10-,17+,19-,20+,22-,23+,24+,26+,28-,29-/m0/s1	IBDXKOMJJVWLAI-VOHNLHDFSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)O)O)O
NPC172595	CNNRVUWXRMXXQS-XGYRMOSTSA-N	n.a.	n.a.	n.a.	814.67	-6.879	7.363	12.457	7.0	3.0	105.45	25.0	5.0	InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h26,35-39,41-44,46-49,53-55H,8-25,27-34H2,1-7H3/t36-,37+,38-,39+,41+,42+,43-,44-,46-,47+,48-,49-,50+,51-/m1/s1	CNNRVUWXRMXXQS-XGYRMOSTSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)[C@H](CC=C4[C@@H]5CC[C@@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]5(C)CC[C@@H]34)C2)O1)O)O)O
NPC172596	BPECSJWVNSQYFV-FMIVXFBMSA-N	n.a.	n.a.	n.a.	246.13	-3.387	2.264	2.467	3.0	0.0	47.28	6.0	1.0	InChI=1S/C15H18O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-10H,4-5H2,1-3H3/b12-9+	BPECSJWVNSQYFV-FMIVXFBMSA-N	CC(=CC(=O)/C=C(\C)/CCC(=O)c1ccoc1)C
NPC172599	SXUMBHWIVWENNM-QGZVFWFLSA-N	n.a.	n.a.	n.a.	378.11	-6.618	3.283	4.631	6.0	0.0	67.13	3.0	5.0	InChI=1S/C22H18O6/c1-11(2)17-7-14-16(28-17)5-4-12-21(23)15(9-25-22(12)14)13-6-19-20(27-10-26-19)8-18(13)24-3/h4-6,8-9,17H,1,7,10H2,2-3H3/t17-/m1/s1	SXUMBHWIVWENNM-QGZVFWFLSA-N	C=C(C)[C@H]1Cc2c(ccc3c(=O)c(coc23)c2cc3c(cc2OC)OCO3)O1
NPC172609	PHOVCZWDVRTEJJ-SAMWAVPASA-N	n.a.	n.a.	11671631	602.45	-5.34	5.279	6.202	6.0	4.0	99.38	8.0	5.0	InChI=1S/C37H62O6/c1-21(2)22(3)10-11-23(4)24-14-18-37(9)26-12-13-28-34(5,6)29(16-17-35(28,7)25(26)15-19-36(24,37)8)43-33-32(41)31(40)30(39)27(20-38)42-33/h21,23-24,27-33,38-41H,3,10-20H2,1-2,4-9H3/t23-,24-,27-,28+,29+,30-,31+,32-,33+,35-,36-,37+/m1/s1	PHOVCZWDVRTEJJ-SAMWAVPASA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC172613	7-Epi-Eudesm-4(15)-Ene-1Alpha,6Alpha-Diol	(1S,2R,4aR,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol	CHEMBL503863	10879195	238.19	-3.357	3.561	3.141	2.0	2.0	40.46	1.0	2.0	InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15+/m1/s1	WKKJGHCXVKEJNU-SEBNEYGDSA-N	C=C1CC[C@@H]([C@]2([C@H]1[C@@H](O)[C@H](CC2)C(C)C)C)O
NPC17262	Gramniphenol G	2-(4-methoxyphenyl)-7,7-dimethylfuro[3,2-g]chromene	CHEMBL2333781	71579378	306.13	-6.594	4.451	5.848	3.0	0.0	31.6	2.0	4.0	InChI=1S/C20H18O3/c1-20(2)9-8-14-10-15-11-17(22-18(15)12-19(14)23-20)13-4-6-16(21-3)7-5-13/h4-12H,1-3H3	UDHFTJHEOIOAAC-UHFFFAOYSA-N	CC1(C)C=Cc2cc3cc(c4ccc(cc4)OC)oc3cc2O1
NPC172625	SSKWMOQUUQAJGV-QEHWCHDUSA-N	n.a.	n.a.	10845194	410.18	-1.391	1.015	0.456	7.0	0.0	71.06	2.0	7.0	InChI=1S/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)/b8-6+/t10-/m1/s1	SSKWMOQUUQAJGV-QEHWCHDUSA-N	C=C[C@](C)(CC/C=C(\C)/C(=O)O)O
NPC17263	HPZWSJQQCJZBBG-LQPGMRSMSA-N	n.a.	n.a.	5368451	134.11	-2.54	2.419	2.267	0.0	0.0	0.0	3.0	0.0	InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+	HPZWSJQQCJZBBG-LQPGMRSMSA-N	C=C/C(=C/C=C/C(=C)C)/C
NPC172633	GSFOSFPQNGIYSN-AGYVGLKQSA-N	n.a.	n.a.	70698297	896.42	-4.241	1.442	2.122	16.0	4.0	238.72	10.0	13.0	InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31(63-25(3)51)11-13-41-21-61-47(57,35(53)33(39)41)45-17-27(7-9-29(41)45)43(37(45)55)15-16-44(43)28-8-10-30-42-14-12-32(64-26(4)52)40(6,20-60-24(2)50)34(42)36(54)48(58,62-22-42)46(30,18-28)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3/t27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-/m1/s1	GSFOSFPQNGIYSN-AGYVGLKQSA-N	CC(=O)OC[C@]1(C)[C@H](CC[C@@]23CO[C@]([C@H]([C@H]13)O)([C@@]13C[C@@H](CC[C@@H]21)[C@@]1(CC[C@]21[C@@H]1CC[C@H]4[C@@]56CC[C@@H]([C@@](C)(COC(=O)C)[C@H]6[C@@H]([C@@]([C@]4(C1)C2=O)(O)OC5)O)OC(=O)C)C3=O)O)OC(=O)C
NPC172638	ALQWQVLQHXAWBI-DMJFASIZSA-N	n.a.	n.a.	44140279	336.12	-3.212	1.879	2.223	7.0	1.0	98.5	2.0	4.0	InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3/t7-,10+,11-,12+,13-,14+,17+/m1/s1	ALQWQVLQHXAWBI-DMJFASIZSA-N	C[C@@H]1[C@H]2[C@H]3C=C([C@H](C[C@@H]4[C@](C)(C[C@@H]2OC1=O)O4)OC(=O)C)C(=O)O3
NPC172642	FZXLDENMTYEVAD-UHFFFAOYSA-N	n.a.	n.a.	534485	154.14	-2.144	2.634	2.725	1.0	1.0	20.23	1.0	1.0	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9-11H,5-6H2,1-3H3	FZXLDENMTYEVAD-UHFFFAOYSA-N	CC(C)C1CC=C(C)C(C1)O
NPC172644	XVAPNQFQPDAROQ-UHFFFAOYSA-N	n.a.	n.a.	407583	984.49	-2.762	2.275	1.052	20.0	9.0	295.35	12.0	9.0	InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3	XVAPNQFQPDAROQ-UHFFFAOYSA-N	CC1C(C(CC(O1)OC1CCC2(C)C(CCC3C2CCC2(C)C(C4=CC(=O)OC4)C(CC32O)O)C1)O)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)OC1C(C(C(C(CO)O1)O)O)O)OC(=O)C)O
NPC172646	LLPMVUVDNDHOFH-UHFFFAOYSA-N	n.a.	n.a.	11425005	241.11	-3.372	3.152	3.836	3.0	2.0	49.33	4.0	2.0	InChI=1S/C15H15NO2/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)/p-1	LLPMVUVDNDHOFH-UHFFFAOYSA-N	Cc1ccc(cc1)CNc1ccccc1C(=O)[O-]
NPC172653	XQVRVLVORPSYNU-KWLXYHDNSA-N	n.a.	n.a.	92973365	256.07	-3.337	1.301	2.568	4.0	0.0	44.76	2.0	2.0	InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7-/t14-,15-/m1/s1	XQVRVLVORPSYNU-KWLXYHDNSA-N	CC#CC#C/C=C\1/C=C[C@]2([C@@H](C=CO2)OC(=O)C)O1
NPC172657	JVFZGJYTYHORIN-OBYVEMPWSA-N	n.a.	n.a.	101751524	334.21	-3.853	1.581	1.831	4.0	3.0	69.92	1.0	6.0	InChI=1S/C20H30O4/c1-16-5-3-14-18(10-16,8-7-16)6-4-13-17(2,11-21)20(23)15(22)9-19(13,14)12-24-20/h7-8,13-15,21-23H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19+,20-/m0/s1	JVFZGJYTYHORIN-OBYVEMPWSA-N	C[C@]12CC[C@H]3[C@](CC[C@H]4[C@](C)(CO)[C@@]5([C@@H](C[C@]34CO5)O)O)(C=C1)C2
NPC172676	Veraguensin	(2S,3R,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane	CHEMBL112481	44340797	372.19	-5.667	4.174	4.723	5.0	0.0	46.15	6.0	3.0	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m1/s1	JLJAVUZBHSLLJL-SRLQQUAWSA-N	COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC
NPC172687	Sorocein D	n.a.	CHEMBL517862	44559965	504.21	-3.027	4.596	7.667	7.0	3.0	105.45	4.0	5.0	InChI=1S/C30H32O7/c1-16(2)7-8-18-21(31)10-9-20-26(18)37-30(34)27(33)24-23(36-29(20,30)14-11-17(3)4)15-22-19(25(24)32)12-13-28(5,6)35-22/h7,9-13,15,31-32,34H,8,14H2,1-6H3/t29-,30-/m1/s1	BSEWSLOUHTTXHH-LOYHVIPDSA-N	CC(=CC[C@@]12Oc3cc4OC(C)(C)C=Cc4c(c3C(=O)[C@@]2(O)Oc2c1ccc(c2CC=C(C)C)O)O)C
NPC172699	TVWNWTCNFUZDDJ-VNFGCBIASA-N	n.a.	n.a.	44202884	816.49	-3.648	1.51	1.809	15.0	10.0	248.45	8.0	7.0	InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3/t19?,20-,21+,22-,23+,24?,25+,26+,27?,28-,29+,30+,31-,32-,33+,34?,35+,36+,39-,40-,41-,42+/m1/s1	TVWNWTCNFUZDDJ-VNFGCBIASA-N	CC1(C)[C@H](CC[C@]2(C)C3C[C@H](C4C(CC[C@@]4(C)[C@]3(C)C[C@@H](C12)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@]1(C)CC[C@@H](C(C)(C)O)O1)O)O
NPC172702	FBWMYSQUTZRHAT-HZJYTTRNSA-N	n.a.	n.a.	9817754	298.21	-3.656	4.451	5.188	1.0	0.0	17.07	14.0	0.0	InChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6-,10-9-	FBWMYSQUTZRHAT-HZJYTTRNSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)Cl
NPC172710	ULPUGCMMDNWWLH-ZMEPOQGGSA-N	n.a.	n.a.	12098290	478.22	-3.794	1.187	2.101	9.0	1.0	125.43	5.0	4.0	InChI=1S/C25H34O9/c1-11-8-15(31-7)21(29)23(4)14(11)9-17-24(5)16(10-18(28)34-17)25(6,30)22(33-13(3)27)19(20(23)24)32-12(2)26/h8,11,14,16-17,19-20,22,30H,9-10H2,1-7H3/t11-,14+,16-,17-,19+,20-,22-,23+,24-,25+/m1/s1	ULPUGCMMDNWWLH-ZMEPOQGGSA-N	C[C@@H]1C=C(C(=O)[C@@]2(C)[C@H]1C[C@@H]1[C@@]3(C)[C@@H](CC(=O)O1)[C@@](C)([C@@H]([C@H]([C@H]23)OC(=O)C)OC(=O)C)O)OC
NPC172716	YOTUXHIWBVZAJQ-WZROKYDKSA-N	n.a.	n.a.	76956004	467.29	-3.682	1.696	1.045	8.0	3.0	100.85	6.0	6.0	InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24?,25?/m1/s1	YOTUXHIWBVZAJQ-WZROKYDKSA-N	CCN1C[C@@]2(CC[C@@H](C34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)(C([C@H]([C@H]23)OC)(C14)O)O)OC)OC)CO
NPC172729	XMQFCBWDPMJOOL-BWOFKLHASA-N	n.a.	n.a.	n.a.	612.46	-6.045	3.977	6.757	8.0	5.0	136.68	26.0	2.0	InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32-23-24-33(42-32)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,41)43-34(27)40/h26,28-33,36-39,41H,3-25H2,1-2H3/t28-,29-,30-,31-,32-,33-,35-/m1/s1	XMQFCBWDPMJOOL-BWOFKLHASA-N	CCCCCCCCCCCC[C@H]([C@H]1CC[C@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@](C)(O)OC2=O)O)O)O)O1)O
NPC17273	TXDUTHBFYKGSAH-UHFFFAOYSA-N	n.a.	CHEMBL81925	151289	303.14	-5.425	3.283	3.229	4.0	1.0	39.34	0.0	5.0	InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3	TXDUTHBFYKGSAH-UHFFFAOYSA-N	CN1c2ccccc2C(=O)N2CCc3c4ccccc4[nH]c3C12
NPC172731	HPIFRXWPEZBFHJ-WPRPVWTQSA-N	n.a.	n.a.	21769465	1296.4	-2.269	-0.076	0.125	33.0	15.0	500.95	28.0	8.0	InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10-/m0/s1	HPIFRXWPEZBFHJ-WPRPVWTQSA-N	c1cc2c(c(c1)O)C(=O)C[C@@H]([C@H]2O)O
NPC17274	Dichrostachine C	(4aR,8R,8aS)-8-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione	CHEMBL1077606	44557090	602.29	-3.213	2.37	4.466	8.0	3.0	134.27	4.0	6.0	InChI=1S/C36H42O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-24,29,37-39H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,24-,29-,35+,36-/m0/s1	XRTOJGYRPZUDFW-LKXYNGSNSA-N	CC1=CC[C@H]2C(=O)C(=CC(=O)[C@]2([C@@H]1C[C@H]1C(=C)[C@H](C[C@H]2C(C)(C)CCC[C@]12C)O)c1cc(=O)c2c(cc(cc2o1)O)O)OC
NPC172742	YBMMGZNGDURMBM-VXLSRJMWSA-N	n.a.	n.a.	102588575	422.32	-5.673	4.511	5.615	2.0	1.0	37.3	0.0	5.0	InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3/t21-,22+,23+,27-,28+,29+/m0/s1	YBMMGZNGDURMBM-VXLSRJMWSA-N	CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2=CC1=O)O
NPC172746	BQQKCKIBBZWMIK-PUMQNLCOSA-N	n.a.	n.a.	n.a.	549.42	-2.234	5.545	8.443	4.0	2.0	62.32	21.0	2.0	InChI=1S/C36H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-26-30(23-22-29(2)3)24-25-31(32)34/h10-11,13-14,22,24-27,33,37,39H,6-9,12,15-21,23,28H2,1-5H3/b11-10-,14-13-/t33-/m1/s1	BQQKCKIBBZWMIK-PUMQNLCOSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](c1c[nH]c2cc(CC=C(C)C)ccc12)C(C)(C)O
NPC172751	NRWKBRMHNDCVTG-GSNQPNGXSA-N	n.a.	n.a.	n.a.	354.24	-3.518	1.044	1.93	5.0	5.0	101.15	1.0	4.0	InChI=1S/C20H34O5/c1-17(2)8-11(22)9-18(3)13(17)6-7-19-14(18)5-4-12(15(19)23)20(25,10-21)16(19)24/h11-16,21-25H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,18-,19+,20+/m1/s1	NRWKBRMHNDCVTG-GSNQPNGXSA-N	CC1(C)C[C@H](C[C@]2(C)[C@@H]1CC[C@]13[C@H]2CC[C@H]([C@H]1O)[C@@](CO)([C@@H]3O)O)O
NPC172763	FNUPUYFWZXZMIE-CABCVRRESA-N	n.a.	n.a.	12310641	288.06	-2.662	0.099	0.788	6.0	4.0	107.22	1.0	3.0	InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m1/s1	FNUPUYFWZXZMIE-CABCVRRESA-N	c1cc(c(cc1[C@H]1[C@@H](C(=O)c2ccc(cc2O1)O)O)O)O
NPC172769	Deoxyaconitine	n.a.	CHEMBL400316	44445634	629.32	-4.239	2.105	1.999	11.0	2.0	133.22	11.0	7.0	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1	PHASMOUKYDUAOZ-AUQPBFSASA-N	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@](C([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccccc1)O)OC)COC
NPC172770	Cudraxanthone L	1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)xanthen-9-one	CHEMBL197916	11486277	396.16	-3.164	2.599	5.536	6.0	4.0	111.13	4.0	3.0	InChI=1S/C23H24O6/c1-6-23(4,5)18-14(24)10-16-17(21(18)28)20(27)13-9-15(25)19(26)12(22(13)29-16)8-7-11(2)3/h6-7,9-10,24-26,28H,1,8H2,2-5H3	LVKPSBFBKBJJOB-UHFFFAOYSA-N	C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c(c1)O)O)(C)C
NPC172784	HEPYYVMIJBDNIM-UHFFFAOYSA-N	n.a.	n.a.	14133589	298.16	-5.808	4.168	5.292	3.0	1.0	50.44	4.0	2.0	InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3	HEPYYVMIJBDNIM-UHFFFAOYSA-N	C=CC(C)(C)c1cc2cc(CC=C(C)C)c(cc2oc1=O)O
NPC172786	CAWNOJXNAUEIGB-UHFFFAOYSA-N	n.a.	n.a.	5486849	222.05	-2.256	1.053	1.026	5.0	2.0	79.9	2.0	2.0	InChI=1S/C11H10O5/c1-15-7-2-6-3-8(5-12)16-11(14)10(6)9(13)4-7/h2-4,12-13H,5H2,1H3	CAWNOJXNAUEIGB-UHFFFAOYSA-N	COc1cc2cc(CO)oc(=O)c2c(c1)O
NPC172794	XCYYAAAJROIVTP-JDEUSJJSSA-N	n.a.	n.a.	n.a.	970.59	-4.027	4.125	4.492	17.0	9.0	255.91	13.0	8.0	InChI=1S/C51H86O17/c1-10-11-20-61-46-51(60,22-27(64-46)21-25(2)3)29-14-18-49(8)28(29)12-13-33-48(7)17-16-34(47(5,6)32(48)15-19-50(33,49)9)66-45-42(68-44-40(59)38(57)35(54)26(4)63-44)41(37(56)31(23-52)65-45)67-43-39(58)36(55)30(53)24-62-43/h21,26-46,52-60H,10-20,22-24H2,1-9H3/t26-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,48-,49+,50+,51+/m0/s1	XCYYAAAJROIVTP-JDEUSJJSSA-N	CCCCO[C@@H]1[C@@](C[C@@H](C=C(C)C)O1)([C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](C(C)(C)[C@@H]3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O
NPC172801	QQGLQYQXUKHWPX-RFEZBLSLSA-N	n.a.	n.a.	6537197	409.05	-0.566	-1.094	-0.436	10.0	5.0	166.11	7.0	2.0	InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1	QQGLQYQXUKHWPX-RFEZBLSLSA-N	c1ccc(cc1)C/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC172802	IWDYYGVDUQUMET-JFMDDXHDSA-N	n.a.	n.a.	5318554	476.24	-4.712	3.011	3.444	8.0	1.0	108.36	6.0	6.0	InChI=1S/C26H36O8/c1-13-17-10-18(32-14(2)27)19-24-9-7-8-23(5,6)20(24)22(34-16(4)29)26(30,31-12-24)25(19,11-17)21(13)33-15(3)28/h17-22,30H,1,7-12H2,2-6H3/t17-,18?,19+,20-,21-,22+,24?,25+,26+/m1/s1	IWDYYGVDUQUMET-JFMDDXHDSA-N	C=C1[C@@H]2CC([C@H]3C45CCCC(C)(C)[C@H]5[C@@H]([C@]([C@]3(C2)[C@@H]1OC(=O)C)(O)OC4)OC(=O)C)OC(=O)C
NPC172807	Ladanetin-6-O-Beta-(6''-O-Acetyl)Glucoside	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate	CHEMBL1271925	50898536	504.13	-4.199	1.036	1.677	12.0	5.0	185.35	7.0	4.0	InChI=1S/C24H24O12/c1-10(25)33-9-17-19(28)21(30)22(31)24(35-17)36-23-16(32-2)8-15-18(20(23)29)13(27)7-14(34-15)11-3-5-12(26)6-4-11/h3-8,17,19,21-22,24,26,28-31H,9H2,1-2H3/t17-,19-,21+,22-,24+/m1/s1	JIFPVGMUAPCSFJ-NZXWXYQFSA-N	COc1cc2oc(cc(=O)c2c(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)c1ccc(cc1)O
NPC172818	(-)-(7R,8R,7'e)-4,5-Methylenedioxy-3,3',5'-Trimethoxy-7-Hydroxy-1'-Propenyl-8-O-4'-Neolignan	(1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol	CHEMBL3105553	76321154	402.17	-4.497	3.128	3.028	7.0	1.0	75.61	8.0	3.0	InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6-11,13,20,23H,12H2,1-5H3/b7-6+/t13-,20+/m1/s1	YWJJIZDJLXSKMI-KOMIRPDLSA-N	C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c2c(c1)OCO2)O)C
NPC17282	MKJJYCOICQXRMM-SPVHIEPLSA-N	n.a.	n.a.	129844444	468.35	-3.275	3.507	2.721	6.0	6.0	121.38	5.0	4.0	InChI=1S/C27H48O6/c1-13(2)25(33)22(31)8-14(3)24-21(30)11-18-16-10-20(29)19-9-15(28)6-7-26(19,4)17(16)12-23(32)27(18,24)5/h13-25,28-33H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,19-,20-,21+,22-,23+,24+,25+,26-,27-/m1/s1	MKJJYCOICQXRMM-SPVHIEPLSA-N	CC(C)[C@@H]([C@@H](C[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3C[C@H]([C@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O)O)O)O)O
NPC172821	(2S)-4-[(2S,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-Hydroxyundecyl]Oxolan-2-Yl]Oxolan-2-Yl]Tridecyl]-2-Methyl-2H-Furan-5-One	(2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one	CHEMBL61332	441555	622.48	-6.46	4.935	9.257	7.0	4.0	112.52	25.0	3.0	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1	MBABCNBNDNGODA-WGCJABNLSA-N	CCCCCCCCCC[C@H]([C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@@H](CC3=C[C@H](C)OC3=O)O)O)O2)O1)O
NPC172823	Schirubridilactone B	n.a.	CHEMBL1076669	46186627	542.22	-4.086	1.141	2.376	10.0	2.0	145.66	2.0	7.0	InChI=1S/C29H34O10/c1-13(22(32)33)10-15-19-20-25(4,23(34)26(19,5)35)8-9-27-12-28-16(24(2,3)37-17(28)11-18(30)38-28)7-6-14(27)21(31)29(20,36-15)39-27/h6,10,15-17,19-20,35H,7-9,11-12H2,1-5H3,(H,32,33)/b13-10-/t15-,16+,17-,19-,20+,25+,26-,27+,28-,29+/m1/s1	GBIGSKNEWMRPTE-HLVFYAQTSA-N	C/C(=C/[C@@H]1[C@@H]2[C@H]3[C@](C)(CC[C@]45C[C@@]67[C@@H](CC=C4C(=O)[C@@]3(O1)O5)C(C)(C)O[C@@H]6CC(=O)O7)C(=O)[C@]2(C)O)/C(=O)O
NPC172838	Chamaeliroside E	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CHEMBL2088131	66553743	938.51	-2.389	1.626	-0.315	20.0	14.0	338.6	14.0	7.0	InChI=1S/C45H78O20/c1-17(2)31(50)25(49)10-18(3)30-26(62-43-40(59)36(55)33(52)28(15-47)64-43)13-22-20-12-24(48)23-11-19(6-8-44(23,4)21(20)7-9-45(22,30)5)61-42-39(58)37(56)34(53)29(65-42)16-60-41-38(57)35(54)32(51)27(14-46)63-41/h17-43,46-59H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45+/m1/s1	FHQKGHCEAYOEKL-SZZYPCJXSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)[C@H](O)C[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@@H]([C@@H]4[C@@H](C[C@H]([C@H](C(C)C)O)O)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC172853	AAYWYJTVGMRGJT-ZIEQYTQCSA-N	n.a.	n.a.	n.a.	456.36	-4.768	4.552	6.038	3.0	2.0	57.53	9.0	4.0	InChI=1S/C30H48O3/c1-19(2)22-9-11-25-28(7)14-12-23(21(5)8-10-24(31)20(3)4)27(28,6)16-17-30(25)18-29(22,30)15-13-26(32)33/h21-25,31H,1,3,8-18H2,2,4-7H3,(H,32,33)/t21-,22+,23-,24-,25+,27-,28+,29-,30+/m1/s1	AAYWYJTVGMRGJT-ZIEQYTQCSA-N	C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@H](C)CC[C@H](C(=C)C)O)[C@@]3(C)CC[C@@]32C[C@]13CCC(=O)O
NPC17286	Hypolaetin	2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one	CHEMBL1829395	5281648	302.04	-3.7	1.327	2.482	7.0	5.0	131.36	1.0	3.0	InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H	ASOIXDIITRKTOX-UHFFFAOYSA-N	Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2O)O
NPC172864	RUVUHIUYGJBLGI-UHFFFAOYSA-N	n.a.	n.a.	579897	412.37	-6.934	6.52	7.65	1.0	0.0	17.07	6.0	4.0	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3	RUVUHIUYGJBLGI-UHFFFAOYSA-N	CCC(CCC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C
NPC172883	NLRQZPPGJODQAH-BKQRNIBNSA-N	n.a.	n.a.	194059	403.1	-1.893	-0.486	-2.8	11.0	5.0	176.33	10.0	2.0	InChI=1S/C15H21N3O8S/c1-26-15(17-9(20)4-2-3-8(16)11(21)22)13(25)18-10(12(23)24)7(5-19)6-27-14(15)18/h8,14,19H,2-6,16H2,1H3,(H,17,20)(H,21,22)(H,23,24)/t8-,14-,15+/m1/s1	NLRQZPPGJODQAH-BKQRNIBNSA-N	CO[C@]1(C(=O)N2C(=C(CO)CS[C@H]12)C(=O)O)N=C(CCC[C@H](C(=O)O)N)O
NPC172887	CBTOVLLQCAVBSN-UHFFFAOYSA-N	n.a.	n.a.	102163190	551.28	-6.589	5.385	7.318	3.0	0.0	47.03	14.0	5.0	InChI=1S/C39H37NO2/c41-38(27-23-32-17-9-3-10-18-32)34-29-35(39(42)28-24-33-19-11-4-12-20-33)37(26-22-31-15-7-2-8-16-31)40-36(34)25-21-30-13-5-1-6-14-30/h1-20,29H,21-28H2	CBTOVLLQCAVBSN-UHFFFAOYSA-N	c1ccc(cc1)CCc1c(cc(c(CCc2ccccc2)n1)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1
NPC172896	JILPKRCJPRKBEL-XEYXQZHDSA-N	n.a.	n.a.	16203282	1076.54	-2.678	1.314	0.836	23.0	13.0	363.13	14.0	9.0	InChI=1S/C52H84O23/c1-20-14-29(69-46(66)21(20)2)22(3)26-8-9-27-25-7-6-23-15-24(10-12-51(23,4)28(25)11-13-52(26,27)5)68-50-45(39(61)36(58)33(73-50)19-67-47-41(63)37(59)34(56)30(16-53)70-47)75-49-43(65)40(62)44(32(18-55)72-49)74-48-42(64)38(60)35(57)31(17-54)71-48/h6,20-22,24-45,47-50,53-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-,45-,47-,48+,49+,50-,51+,52-/m1/s1	JILPKRCJPRKBEL-XEYXQZHDSA-N	C[C@@H]1C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)OC(=O)[C@H]1C
NPC1729	XGLGKGPLQGDHQD-CJGNHJLSSA-N	n.a.	n.a.	6479441	454.34	-4.961	5.068	6.697	3.0	1.0	54.37	5.0	4.0	InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-29(6)22(21)11-12-24-28(5)16-15-25(31)27(3,4)23(28)14-18-30(24,29)7/h10-11,19,21,23-24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23+,24+,28+,29+,30+/m1/s1	XGLGKGPLQGDHQD-CJGNHJLSSA-N	C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2(C)C1=CC[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C
NPC172904	VPQXQYWWGHLTKF-UHFFFAOYSA-N	n.a.	n.a.	57360392	134.04	-1.783	1.486	1.72	2.0	0.0	26.3	4.0	0.0	InChI=1S/C5H10O2S/c1-3-4-8-7-5(2)6/h3-4H2,1-2H3	VPQXQYWWGHLTKF-UHFFFAOYSA-N	CCCSOC(=O)C
NPC172906	KYAKMCAFTRNVKQ-YFHUEUNASA-N	n.a.	n.a.	11623191	272.18	-4.551	4.057	4.842	2.0	1.0	29.46	2.0	3.0	InChI=1S/C18H24O2/c1-5-18(4)11-10-14-17(2,3)16(18)15(20-14)12-6-8-13(19)9-7-12/h5-9,14-16,19H,1,10-11H2,2-4H3/t14-,15-,16-,18-/m1/s1	KYAKMCAFTRNVKQ-YFHUEUNASA-N	C=C[C@]1(C)CC[C@@H]2C(C)(C)[C@H]1[C@@H](c1ccc(cc1)O)O2
NPC172913	NTYAVUNEPXGZQJ-KFASRMKASA-N	n.a.	n.a.	3086263	1194.6	-2.75	1.095	0.678	26.0	15.0	420.66	20.0	8.0	InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25?,26-,27-,28-,29-,30-,31?,32?,33+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52+,54+,55-,56-,57+/m1/s1	NTYAVUNEPXGZQJ-KFASRMKASA-N	CC(=CCC[C@@](C)(C1CC[C@]2(C)[C@@H]1[C@@H](CC1[C@@]3(C)CC[C@@H](C(C)(C)C3CC[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)C
NPC172918	BVRYLTBIGIAADD-UHFFFAOYSA-N	n.a.	n.a.	269324	358.14	-3.173	3.255	5.218	6.0	4.0	107.22	5.0	2.0	InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3	BVRYLTBIGIAADD-UHFFFAOYSA-N	CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)C(C)C)C
NPC172920	(4S)-Alpha-Terpineol 8-O-Beta-D-(6-O-Galloyl)Glucopyranoside	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate	CHEMBL497268	10552230	468.2	-3.261	1.605	2.778	10.0	6.0	166.14	7.0	3.0	InChI=1S/C23H32O10/c1-11-4-6-13(7-5-11)23(2,3)33-22-20(29)19(28)18(27)16(32-22)10-31-21(30)12-8-14(24)17(26)15(25)9-12/h4,8-9,13,16,18-20,22,24-29H,5-7,10H2,1-3H3/t13-,16-,18-,19+,20-,22+/m1/s1	SGZVUALRBMIRIV-ZEGKYRDGSA-N	CC1=CC[C@H](CC1)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O
NPC172925	2-Naphthalen-1-Ylacetic Acid	2-naphthalen-1-ylacetic acid	CHEMBL428495	6862	186.07	-2.848	3.561	2.754	2.0	1.0	37.3	2.0	2.0	InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)	PRPINYUDVPFIRX-UHFFFAOYSA-N	c1ccc2c(c1)cccc2CC(=O)O
NPC172931	DOTPZZZHOADLRP-UHFFFAOYSA-N	n.a.	n.a.	5321892	204.19	-6.388	4.488	5.56	0.0	0.0	0.0	0.0	2.0	InChI=1S/C15H24/c1-11-8-10-14(2,3)12-7-6-9-15(4,5)13(11)12/h7,13H,1,6,8-10H2,2-5H3	DOTPZZZHOADLRP-UHFFFAOYSA-N	C=C1CCC(C)(C)C2=CCCC(C)(C)C12
NPC172944	ABCUJZSRBYAWAE-CDLZWKSISA-N	n.a.	n.a.	24800194	310.21	-3.76	1.695	3.108	4.0	3.0	77.76	12.0	0.0	InChI=1S/C18H30O4/c1-2-3-11-16(19)14-15-17(20)12-9-7-5-4-6-8-10-13-18(21)22/h9,12,16-17,19-20H,2-8,10-11,13H2,1H3,(H,21,22)/b12-9-/t16-,17+/m1/s1	ABCUJZSRBYAWAE-CDLZWKSISA-N	CCCC[C@H](C#C[C@H](/C=C\CCCCCCCC(=O)O)O)O
NPC172945	ZMLAQDPXQKQOGC-UHFFFAOYSA-N	n.a.	n.a.	522796	268.1	-5.609	3.156	5.432	2.0	0.0	26.3	11.0	0.0	InChI=1S/C12H22Cl2O2/c1-2-3-4-5-6-7-8-9-10-16-12(15)11(13)14/h11H,2-10H2,1H3	ZMLAQDPXQKQOGC-UHFFFAOYSA-N	CCCCCCCCCCOC(=O)C(Cl)Cl
NPC172947	DCWXKWMWPSIAIY-RBVRFEOHSA-N	n.a.	n.a.	n.a.	410.19	-2.807	0.763	1.087	8.0	5.0	136.68	5.0	3.0	InChI=1S/C29H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26-28(30)25-27(2)31-29/h10-11,25,29H,3-9,12-24,26H2,1-2H3/b11-10-/t29-/m1/s1	DCWXKWMWPSIAIY-RBVRFEOHSA-N	CCCCCCCC/C=C\CCCCCCCCCCCCC[C@@H]1CC(=O)C=C(C)O1
NPC17295	BSRFZJMVFOPNKR-UHFFFAOYSA-N	n.a.	n.a.	37246	168.08	-1.624	0.608	0.884	3.0	0.0	51.21	0.0	1.0	InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3/p-1	BSRFZJMVFOPNKR-UHFFFAOYSA-N	CC1=C(C(=O)CC(C)(C)C1=O)[O-]
NPC172960	UFWHTSBKDGUFOX-OAHLLOKOSA-N	n.a.	n.a.	n.a.	370.11	-4.031	2.195	3.733	7.0	4.0	120.36	1.0	4.0	InChI=1S/C20H18O7/c1-20(2)15(23)6-10-5-9(3-4-13(10)27-20)19-18(25)17(24)16-12(22)7-11(21)8-14(16)26-19/h3-5,7-8,15,21-23,25H,6H2,1-2H3/t15-/m1/s1	UFWHTSBKDGUFOX-OAHLLOKOSA-N	CC1(C)[C@@H](Cc2cc(ccc2O1)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O
NPC172962	RAPBCTKCEDCANU-QNUDDIGYSA-N	n.a.	n.a.	n.a.	770.23	-3.835	-0.193	-0.031	20.0	11.0	317.35	9.0	6.0	InChI=1S/C34H42O20/c1-10-20(38)23(41)26(44)33(49-10)53-29-11(2)50-32(28(46)25(29)43)48-9-18-21(39)24(42)27(45)34(52-18)54-31-22(40)19-15(37)7-13(35)8-17(19)51-30(31)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-21,23-29,32-39,41-46H,9H2,1-3H3/t10-,11-,18+,20-,21+,23+,24-,25-,26+,27+,28+,29-,32+,33-,34-/m0/s1	RAPBCTKCEDCANU-QNUDDIGYSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)OC)O)O)O)O)O)O)O)O)O
NPC172963	QZIWEZUJYZIRFB-JCHRQXLOSA-N	n.a.	n.a.	n.a.	288.25	-5.074	4.42	5.956	1.0	0.0	17.07	4.0	2.0	InChI=1S/C20H32O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,14,17-18H,2,6-10,12-13H2,1,3-5H3/b15-11-/t17-,18-,20+/m0/s1	QZIWEZUJYZIRFB-JCHRQXLOSA-N	C/C(=C/C=O)/CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
NPC172968	LHFRWJDSLFOXLZ-VOWNWEJOSA-N	n.a.	n.a.	n.a.	320.24	-4.128	2.841	2.323	3.0	2.0	57.53	5.0	2.0	InChI=1S/C20H32O3/c1-14(10-12-21)5-7-16-15(2)6-8-17-19(16,3)11-9-18(23)20(17,4)13-22/h10,13,16-18,21,23H,2,5-9,11-12H2,1,3-4H3/b14-10+/t16-,17+,18+,19+,20+/m0/s1	LHFRWJDSLFOXLZ-VOWNWEJOSA-N	C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C=O)O
NPC172984	2-Ethylbenzylalcohol	(2-ethylphenyl)methanol	CHEMBL386156	5225083	136.09	-1.66	2.074	2.04	1.0	1.0	20.23	2.0	1.0	InChI=1S/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3	SBUIQTMDIOLKAL-UHFFFAOYSA-N	OCc1ccccc1CC
NPC172986	Licoflavone B	7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one	CHEMBL3125437	11349817	390.18	-3.438	3.811	6.692	4.0	2.0	70.67	5.0	3.0	InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3	GLDVIKFETPAZNV-UHFFFAOYSA-N	CC(=CCc1cc(ccc1O)c1cc(=O)c2cc(CC=C(C)C)c(cc2o1)O)C
NPC172990	GFOFQZZEGDPXTG-ZHUYPZMKSA-N	n.a.	n.a.	45358134	418.21	-3.886	4.822	7.293	4.0	1.0	55.76	5.0	4.0	InChI=1S/C52H84O21/c1-22(2)15-52-20-50(8,63)42-24-9-10-30-48(6,25(24)16-51(42,73-52)21-66-52)13-11-29-47(4,5)31(12-14-49(29,30)7)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24?,25?,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,48+,49?,50+,51-,52+/m1/s1	GFOFQZZEGDPXTG-ZHUYPZMKSA-N	CC(=C[C@]12C[C@@](C)([C@@H]3C4CC[C@@H]5[C@@](C)(CC[C@H]6C(C)(C)[C@H](CCC56C)O[C@H]5[C@@H]([C@@H]([C@@H](CO5)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](C)O5)O)O)O)C4C[C@]3(CO1)O2)O)C
NPC172993	PNOYMYGRNNZTRO-PPNWFFGZSA-N	n.a.	n.a.	101400640	956.46	-4.412	1.794	1.786	20.0	6.0	258.44	11.0	9.0	InChI=1S/C47H72O20/c1-20-41(65-36-15-31(56-7)43(22(3)61-36)67-45-40(53)39(52)38(51)32(17-48)64-45)27(49)13-34(59-20)66-42-21(2)60-35(14-30(42)55-6)62-29-12-24-9-10-25-26(46(24,4)16-28(29)50)11-8-23-18-57-47(5)37(23)33(19-58-47)63-44(25)54/h9,18,20-22,25-43,45,48-53H,8,10-17,19H2,1-7H3/t20-,21-,22+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43+,45+,46+,47+/m1/s1	PNOYMYGRNNZTRO-PPNWFFGZSA-N	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC)O[C@@H]1CC2=CC[C@H]3[C@H](CCC4=CO[C@]5(C)[C@H]4[C@@H](CO5)OC3=O)[C@@]2(C)C[C@H]1O)O)O[C@H]1C[C@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC
NPC172997	JHRWCFFXJIFILI-UHFFFAOYSA-N	n.a.	n.a.	5318543	268.07	-3.7	2.963	2.937	4.0	1.0	59.67	2.0	3.0	InChI=1S/C16H12O4/c1-19-15-7-12-11(10-5-3-2-4-6-10)8-16(18)20-14(12)9-13(15)17/h2-9,17H,1H3	JHRWCFFXJIFILI-UHFFFAOYSA-N	COc1cc2c(cc(=O)oc2cc1O)c1ccccc1
NPC172998	BITFKDUCQOBZDL-KZSDYASMSA-N	n.a.	CHEMBL2380787	73350425	358.14	-2.835	1.113	1.134	6.0	0.0	78.9	3.0	3.0	InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6,8,14-15,17H,3-4,7,9H2,1-2,5H3/b10-6+/t14-,15-,17+,20-/m1/s1	BITFKDUCQOBZDL-KZSDYASMSA-N	C/C=C(\C)/C(=O)O[C@@H]1C[C@]2(C)C(=O)C=C(C(=C)C[C@@H]3[C@@H]1C(=C)C(=O)O3)O2
NPC173000	QVAWDXCSFUFEAT-XQRVVYSFSA-N	n.a.	n.a.	5321930	895.46	-4.758	4.642	4.477	18.0	4.0	253.01	15.0	4.0	InChI=1S/C14H18O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4,6-11H,5H2,1-3H3/b6-4-	QVAWDXCSFUFEAT-XQRVVYSFSA-N	C/C=C\c1ccc(cc1)OC(=O)C(C)CC
NPC173003	JATNWMBUDXLMEO-UHFFFAOYSA-N	n.a.	n.a.	79086	129.06	-2.771	2.305	3.253	1.0	0.0	12.36	3.0	0.0	InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3	JATNWMBUDXLMEO-UHFFFAOYSA-N	CC(C)CCN=C=S
NPC173013	RPQMMYCOKKAFTQ-OJGOOLOXSA-N	n.a.	n.a.	n.a.	238.12	-2.41	1.972	2.052	4.0	3.0	73.83	3.0	2.0	InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3/b10-5+/t9-,12-/m0/s1	RPQMMYCOKKAFTQ-OJGOOLOXSA-N	CCCC/C=C/1\C2=C([C@H]([C@H](CC2)O)O)C(=O)O1
NPC173016	QUYXLQVIGMPDII-UHFFFAOYSA-N	n.a.	n.a.	54605356	867.5	-3.268	2.027	2.099	16.0	9.0	240.69	8.0	9.0	InChI=1S/C45H73NO15.ClH/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42;/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3;1H	QUYXLQVIGMPDII-UHFFFAOYSA-N	CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC3C(C(C(C(CO)O3)O)OC3C(C(C(C(CO)O3)O)O)O)OC3C(C(C(C(C)O3)O)O)O)N2C1.Cl
NPC173018	ZALHPSXXQIPKTQ-UHFFFAOYSA-N	n.a.	n.a.	16319	142.17	-5.172	5.137	5.187	0.0	0.0	0.0	5.0	0.0	InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3	ZALHPSXXQIPKTQ-UHFFFAOYSA-N	CCC(C)CCCC(C)C
NPC173019	Alpha-Terthienylmethanol	[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol	CHEMBL90170	454740	277.99	-6.165	3.091	4.789	1.0	1.0	20.23	3.0	3.0	InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2	WAYZWWNNJZMQCQ-UHFFFAOYSA-N	OCc1ccc(s1)c1ccc(s1)c1cccs1
NPC173031	YMPUMGQNTHXZLD-UHFFFAOYSA-N	n.a.	n.a.	86063784	139.1	-0.902	0.514	0.825	2.0	0.0	12.47	0.0	4.0	InChI=1S/C8H13NO/c1-2-7-4-8-3-6(1)9(7)5-10-8/h6-8H,1-5H2	YMPUMGQNTHXZLD-UHFFFAOYSA-N	C1CC2CC3CC1N2CO3
NPC173036	WSKFJNGZYYOXNY-UHFFFAOYSA-N	n.a.	n.a.	11076893	282.09	-3.24	2.983	3.2	4.0	2.0	70.67	3.0	3.0	InChI=1S/C17H14O4/c18-12-6-8-17-14(9-12)16(20)10-13(21-17)7-5-11-3-1-2-4-15(11)19/h1-4,6,8-10,18-19H,5,7H2	WSKFJNGZYYOXNY-UHFFFAOYSA-N	c1ccc(c(c1)CCc1cc(=O)c2cc(ccc2o1)O)O
NPC173040	FTIOESRDDTYYEC-LJQANCHMSA-N	n.a.	n.a.	21592358	370.11	-3.798	2.782	2.829	7.0	3.0	101.52	5.0	4.0	InChI=1S/C20H18O7/c1-24-16-4-2-11(7-15(16)21)6-13-14(9-25-20(13)23)19(22)12-3-5-17-18(8-12)27-10-26-17/h2-5,7-8,19,21-22H,6,9-10H2,1H3/t19-/m1/s1	FTIOESRDDTYYEC-LJQANCHMSA-N	COc1ccc(CC2=C(COC2=O)[C@@H](c2ccc3c(c2)OCO3)O)cc1O
NPC173041	WGTYXIDAEFJHPD-DJSGBOIRSA-N	n.a.	n.a.	131849666	508.19	-3.37	-0.032	-0.303	11.0	7.0	178.53	9.0	4.0	InChI=1S/C25H32O11/c1-33-17-9-13(4-5-16(17)29)23-15(10-27)14-7-12(3-2-6-26)8-18(24(14)36-23)34-25-22(32)21(31)20(30)19(11-28)35-25/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3/t15-,19+,20+,21-,22+,23+,25+/m0/s1	WGTYXIDAEFJHPD-DJSGBOIRSA-N	COc1cc(ccc1O)[C@@H]1[C@@H](CO)c2cc(CCCO)cc(c2O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC173043	FPNYZEUDIBOJQA-GUYDQXOLSA-N	n.a.	n.a.	14396803	362.17	-3.987	1.741	1.772	6.0	2.0	89.13	1.0	5.0	InChI=1S/C20H26O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h5-6,9,11,13-17,21-22H,2-4,7-8,10H2,1H3/t11-,13+,14+,15-,16-,17-,19-,20+/m1/s1	FPNYZEUDIBOJQA-GUYDQXOLSA-N	C[C@@H]1C[C@H]([C@@]23CO[C@H]([C@@H]2CCC[C@@H]3[C@]21C[C@@H](c1ccoc1)OC2=O)O)O
NPC173058	GUQRPJIGNVZDMJ-YJBCGFAESA-N	n.a.	n.a.	n.a.	1012.49	-2.792	1.528	2.255	21.0	10.0	335.19	11.0	8.0	InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-22-16-45(3,4)25-12-13-50(9)26(48(25,7)17-22)11-10-23-24-18-46(5,44(63)64)19-27(66-21(2)51)47(24,6)14-15-49(23,50)8/h10-11,20,22-38,41-43,52-58H,12-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37-,38+,41+,42-,43+,46+,47+,48+,49-,50+/m0/s1	GUQRPJIGNVZDMJ-YJBCGFAESA-N	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]1[C@@H]([C@H]([C@@H](C(=O)O)O[C@@H]1O[C@H]1[C@H]([C@H]([C@H](C(=O)O)O[C@@H]1O[C@@H]1CC(C)(C)[C@H]2CC[C@]3(C)[C@H](C=C[C@@H]4[C@@H]5C[C@](C)(C[C@@H]([C@]5(C)CC[C@]34C)OC(=O)C)C(=O)O)[C@]2(C)C1)O)O)O)O)O)O)O
NPC173064	MXJZROHBCMNZRV-CUPCYBJWSA-N	n.a.	n.a.	101727475	322.17	-3.816	3.205	2.291	4.0	1.0	43.26	0.0	5.0	InChI=1S/C20H22N2O2/c1-3-11-13-8-17-19-14(12-6-4-5-7-18(12)22(19)2)9-16(21-17)15(13)10-24-20(11)23/h3-7,13,15-17,21H,8-10H2,1-2H3/b11-3-/t13-,15+,16+,17+/m0/s1	MXJZROHBCMNZRV-CUPCYBJWSA-N	C/C=C\1/[C@@H]2C[C@@H]3c4c(C[C@H]([C@@H]2COC1=O)N3)c1ccccc1n4C
NPC173069	YVYUFXNUBVUJMU-QXLPULITSA-N	n.a.	n.a.	n.a.	386.27	-3.339	2.668	2.902	6.0	4.0	99.38	3.0	3.0	InChI=1S/C21H38O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11-19,22-25H,6-10H2,1-5H3/t11-,12-,13+,14+,15+,16-,17-,18+,19-,21-/m0/s1	YVYUFXNUBVUJMU-QXLPULITSA-N	C[C@H]1CC[C@H]([C@H](C)[C@@]21CC[C@H](C2)C(C)(C)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O)O
NPC173071	SLQJNTVCPHOYBN-ZNJQVVGJSA-N	n.a.	n.a.	11125903	962.51	-3.572	1.601	1.792	20.0	10.0	294.6	12.0	8.0	InChI=1S/C47H78O20/c1-19(49)25-12-14-47(57)26-10-9-23-15-24(11-13-45(23,5)32(26)34(52)42(56)46(25,47)6)63-30-16-27(50)38(20(2)60-30)65-31-17-28(58-7)39(21(3)61-31)66-44-37(55)41(59-8)40(22(4)62-44)67-43-36(54)35(53)33(51)29(18-48)64-43/h9,19-22,24-44,48-57H,10-18H2,1-8H3/t19-,20-,21-,22-,24+,25-,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42?,43+,44+,45+,46+,47+/m1/s1	SLQJNTVCPHOYBN-ZNJQVVGJSA-N	C[C@H]([C@H]1CC[C@@]2([C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3[C@@H](C([C@]12C)O)O)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O)OC)O)O)O
NPC173078	WJBAXOQGAMJFTL-FQGZMJKXSA-N	n.a.	n.a.	n.a.	1018.32	-1.9	-0.709	-0.819	27.0	14.0	418.89	23.0	6.0	InChI=1S/C44H58O27/c1-61-24-11-20(3-7-22(24)49)5-9-30(51)63-16-29-32(53)36(57)37(58)41(66-29)71-44(39(60)34(55)27(14-46)70-44)19-65-43(38(59)33(54)26(13-45)69-43)18-64-42(17-48)40(35(56)28(15-47)68-42)67-31(52)10-6-21-4-8-23(50)25(12-21)62-2/h3-12,26-29,32-41,45-50,53-60H,13-19H2,1-2H3/b9-5+,10-6+/t26-,27-,28-,29-,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+/m1/s1	WJBAXOQGAMJFTL-FQGZMJKXSA-N	COc1cc(ccc1O)/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]1(CO[C@@]2(CO[C@@]3(CO)[C@H]([C@@H]([C@@H](CO)O3)O)OC(=O)/C=C/c3ccc(c(c3)OC)O)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
NPC17308	XMOCLSLCDHWDHP-WPZCJLIBSA-N	n.a.	n.a.	12309543	306.07	-2.598	0.671	0.862	7.0	6.0	130.61	1.0	3.0	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12?,15-/m1/s1	XMOCLSLCDHWDHP-WPZCJLIBSA-N	c1c(cc(c(c1O)O)O)[C@@H]1C(Cc2c(cc(cc2O1)O)O)O
NPC173089	3-Oxo-23-Hydroxyurs-12-En-28-Oic Acid	(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL1773215	14396856	470.34	-4.5	4.212	4.823	4.0	2.0	74.6	2.0	5.0	InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-22,24,31H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,24+,26+,27+,28-,29-,30+/m1/s1	RWFVBIQKMCLKMM-CARKBDGISA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O
NPC173092	PYQVOQHHJDRUQX-RXMJXRISSA-N	n.a.	n.a.	n.a.	908.59	-1.931	4.603	9.378	14.0	0.0	176.26	45.0	1.0	InChI=1S/C50H84O14/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-45(55)58-36-43(63-46(56)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2)37-59-50-49(62-42(5)54)48(61-41(4)53)47(60-40(3)52)44(64-50)38-57-39-51/h14,16,20-21,39,43-44,47-50H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-/t43-,44-,47+,48+,49-,50-/m1/s1	PYQVOQHHJDRUQX-RXMJXRISSA-N	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](COC=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCCCCCCCCCCCC
NPC173100	IDWULKZGRNHZNR-JTQLQIEISA-N	n.a.	n.a.	6999891	186.16	-1.742	2.561	2.311	2.0	0.0	26.3	7.0	0.0	InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1	IDWULKZGRNHZNR-JTQLQIEISA-N	C[C@@H](CCCC(C)(C)OC)CC=O
NPC173105	CUUMXRBKJIDIAY-CYBMUJFWSA-N	n.a.	n.a.	71353669	200.16	-5.494	4.408	5.227	0.0	0.0	0.0	1.0	2.0	InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m1/s1	CUUMXRBKJIDIAY-CYBMUJFWSA-N	CC(C)[C@H]1CC=C(C)c2ccc(C)cc12
NPC173111	JGINTSAQGRHGMG-MNWSMPJUSA-N	n.a.	n.a.	91747487	220.18	-3.746	3.3	3.306	1.0	1.0	20.23	4.0	3.0	InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-/t13?,14?,15-/m1/s1	JGINTSAQGRHGMG-MNWSMPJUSA-N	C/C(=C/CC[C@]1(C)C2CC=C(C)C1C2)/CO
NPC173117	VBQORGWIQRXQDM-XGYNVCIRSA-N	n.a.	n.a.	n.a.	548.24	-6.112	3.634	4.72	8.0	1.0	92.68	9.0	4.0	InChI=1S/C32H36O8/c1-19-15-21-16-23(35-3)29(38-6)31(40-25(33)14-13-20-11-9-8-10-12-20)26(21)27-22(18-32(19,2)34)17-24(36-4)28(37-5)30(27)39-7/h8-14,16-17,19,34H,15,18H2,1-7H3/b14-13+/t19-,32+/m1/s1	VBQORGWIQRXQDM-XGYNVCIRSA-N	C[C@@H]1Cc2cc(c(c(c2-c2c(cc(c(c2OC)OC)OC)C[C@]1(C)O)OC(=O)/C=C/c1ccccc1)OC)OC
NPC17312	ZRALSGWEFCBTJO-BJUDXGSMSA-N	n.a.	n.a.	451298	156.04	-0.628	-0.533	-0.317	4.0	1.0	66.9	1.0	2.0	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/i1-1	ZRALSGWEFCBTJO-BJUDXGSMSA-N	[11C](=N)(N)N
NPC173134	BINTVXYUTGAVOB-GKFNQUMKSA-N	n.a.	n.a.	n.a.	1224.17	-2.879	0.688	1.576	34.0	21.0	584.02	14.0	9.0	InChI=1S/C53H44O34/c54-10-27-20(57)9-26(81-48(76)15-6-22(59)36(67)40(71)29(15)13-1-2-19(56)35(66)31(13)62)52(82-27)87-51(79)18-8-24(61)38(69)43(74)44(18)80-25-4-12(3-21(58)34(25)65)47(75)86-53-46-45(39(70)28(11-55)83-53)84-50(78)17-5-14(32(63)42(73)33(17)64)30-16(49(77)85-46)7-23(60)37(68)41(30)72/h1-8,20,26-28,39,45-46,52-74H,9-11H2/t20-,26+,27+,28+,39+,45-,46+,52-,53-/m1/s1	BINTVXYUTGAVOB-GKFNQUMKSA-N	c1cc(c(c(c1c1c(cc(c(c1O)O)O)C(=O)O[C@H]1C[C@H]([C@H](CO)O[C@@H]1OC(=O)c1cc(c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](CO)O1)O)OC(=O)c1cc(-c3c(cc(c(c3O)O)O)C(=O)O2)c(c(c1O)O)O)O)O)O)O)O)O)O
NPC173136	JHPJOKVLYIDVMB-GLUDPULISA-N	n.a.	n.a.	42608059	582.23	-4.531	4.114	5.61	8.0	4.0	125.68	7.0	6.0	InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23?,27-,30+,31?/m0/s1	JHPJOKVLYIDVMB-GLUDPULISA-N	COc1cc(c(C2C[C@H](CCc3ccc(cc3)O)O[C@H](C2)c2ccc(cc2)O)c2c1C(=O)CC(c1ccc(cc1)O)O2)O
NPC173149	Heracleninprangenin	9-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one	CHEMBL346814	182251	286.08	-4.229	2.848	2.76	5.0	0.0	65.11	3.0	4.0	InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3	CTJZWFCPUDPLME-UHFFFAOYSA-N	O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1
NPC173150	3-P-O-Coumaroyl-3',4',6'-O-Triacetyl Sucrose	[(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	CHEMBL3262771	71580473	614.18	-2.335	-0.093	0.079	16.0	5.0	234.04	15.0	3.0	InChI=1S/C27H34O16/c1-13(30)37-11-19-23(38-14(2)31)24(39-15(3)32)22(36)26(40-19)43-27(12-29)25(21(35)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23-,24-,25+,26-,27+/m1/s1	UZVXGFFYDMWFAY-FWAKUVGUSA-N	OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(CO)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C
NPC173160	OEEZRBUCLFMTLD-UHFFFAOYSA-N	n.a.	n.a.	4479242	346.21	-4.583	4.027	4.58	4.0	1.0	63.6	13.0	1.0	InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)	OEEZRBUCLFMTLD-UHFFFAOYSA-N	C(CC(=NC1(CC1)O)O)C(C(=O)O)N
NPC173173	Oxyprotostemonine	n.a.	CHEMBL459913	44566737	431.19	-4.049	2.991	3.146	8.0	1.0	90.6	3.0	6.0	InChI=1S/C23H29NO7/c1-10-8-14(28-21(10)25)17-15-9-13-16-11(2)19(20-18(27-4)12(3)22(26)29-20)31-23(16,30-15)6-5-7-24(13)17/h10-11,13-17H,5-9H2,1-4H3/b20-19-/t10-,11-,13-,14-,15-,16+,17+,23+/m0/s1	YPHURJCNLMUQQJ-UHKURQFNSA-N	C[C@H]1C[C@@H]([C@@H]2[C@@H]3C[C@H]4[C@H]5[C@H](C)/C(=C/6\C(=C(C)C(=O)O6)OC)/O[C@@]5(CCCN24)O3)OC1=O
NPC173179	UERRVASYDCUNEJ-SLVWFMFBSA-N	n.a.	n.a.	16061273	436.19	-2.789	4.322	6.724	6.0	2.0	85.22	4.0	4.0	InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1	UERRVASYDCUNEJ-SLVWFMFBSA-N	CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O
NPC17319	WMXVAVICMBHNJA-SMZLEHDLSA-M	n.a.	n.a.	45479860	514.37	-5.117	4.071	5.467	5.0	1.0	76.13	6.0	5.0	InChI=1S/C32H50O5.C2H4O2/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9;1-2(3)4/h18,22-24,26-27,34H,10-17H2,1-9H3;1H3,(H,3,4)/p-1/t18-,22+,23+,24?,26?,27-,30+,31+,32+;/m1./s1	WMXVAVICMBHNJA-SMZLEHDLSA-M	C[C@H](C[C@@H]([C@@H]1C(C)(C)O1)OC(=O)C)C1=C2C[C@@H](C3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@]3(C)[C@@]2(C)CC1)O.CC(=O)[O-]
NPC173193	MVJLYXCJBPXRCY-UHFFFAOYSA-N	n.a.	n.a.	102817	144.12	-2.238	2.539	2.829	2.0	0.0	26.3	5.0	0.0	InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3	MVJLYXCJBPXRCY-UHFFFAOYSA-N	CCC(C)COC(=O)CC
NPC173196	FIIAFNOOIKGYBV-UHFFFAOYSA-N	n.a.	n.a.	5319844	246.09	-2.44	1.393	1.132	4.0	2.0	70.67	3.0	2.0	InChI=1S/C14H14O4/c1-8(2)12(16)13(17)10-5-3-4-9-6-7-11(15)18-14(9)10/h3-7,12-13,16-17H,1H2,2H3	FIIAFNOOIKGYBV-UHFFFAOYSA-N	C=C(C)C(C(c1cccc2ccc(=O)oc12)O)O
NPC173203	4-[3-(3,5-Dihydroxyphenyl)-6-Hydroxy-4-[(E)-2-(4-Hydroxyphenyl)Ethenyl]-2,3-Dihydro-1-Benzofuran-2-Yl]Benzene-1,2-Diol	4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol	CHEMBL478595	5458896	470.14	-3.496	3.598	4.174	7.0	6.0	130.61	4.0	5.0	InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+	VJVQHVVOEFJLIO-DAFODLJHSA-N	Oc1cc(/C=C/c2ccc(cc2)O)c2c(c1)OC(C2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O
NPC173204	JKEHOXKBDXEQQR-UAOURDFDSA-N	n.a.	n.a.	n.a.	888.4	-2.521	1.379	0.963	20.0	10.0	310.28	19.0	6.0	InChI=1S/C42H64O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-18,20-22,25-36,39-52H,3,5-14H2,1-2,4H3/t17-,18+,20-,21-,22-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,39+,40+,41+,42+/m1/s1	JKEHOXKBDXEQQR-UAOURDFDSA-N	C[C@H](CCC[C@H](C)COC(=O)C1=CO[C@H]([C@@H]2[C@H](C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)CCOC(=O)C1=CO[C@H]([C@@H]2C(=C)[C@H](C[C@H]12)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC173208	ZQJYNVLDGVALIX-NWIHFCHZSA-N	n.a.	n.a.	5318640	610.15	-3.474	-0.312	-0.195	16.0	9.0	258.43	7.0	5.0	InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-25(19(34)17-12(31)5-10(29)6-15(17)40-23)43-27-22(37)20(35)24(16(7-28)41-27)42-26-21(36)18(33)13(32)8-39-26/h2-6,13,16,18,20-22,24,26-33,35-37H,7-8H2,1H3/t13-,16-,18+,20-,21-,22-,24-,26?,27+/m1/s1	ZQJYNVLDGVALIX-NWIHFCHZSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O
NPC173218	SIKZNVCVFKYREE-LTCWBFOISA-N	n.a.	n.a.	n.a.	484.25	-4.733	1.289	2.258	7.0	2.0	113.43	2.0	6.0	InChI=1S/C28H36O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)18-9-11-27(33)17-13-22-28(35-22)20(30)7-6-19(29)25(28,4)16(17)8-10-24(18,27)3/h6-7,9,16-17,20-22,30,32-33H,8,10-13H2,1-5H3/t16-,17+,20-,21+,22+,24+,25-,26+,27+,28+/m0/s1	SIKZNVCVFKYREE-LTCWBFOISA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)(C1=CC[C@]2([C@@H]3C[C@@H]4[C@@]5([C@H](C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)O)O4)O)O
NPC17322	QHUSAWABXWPYLB-UHFFFAOYSA-N	n.a.	n.a.	151196	149.05	-0.988	0.768	0.577	3.0	1.0	46.17	3.0	1.0	InChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-6H,(H,9,10,11)	QHUSAWABXWPYLB-UHFFFAOYSA-N	c1ccc(cc1)C(=O)N=CO
NPC173228	SCWPFSIZUZUCCE-UHFFFAOYSA-N	n.a.	n.a.	66841	136.13	-3.143	3.247	3.494	0.0	0.0	0.0	1.0	1.0	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3	SCWPFSIZUZUCCE-UHFFFAOYSA-N	CC(C)C1=CCC(=C)CC1
NPC173250	Flindersiamine	n.a.	CHEMBL503519	68221	273.06	-3.771	3.062	2.598	6.0	0.0	62.95	2.0	4.0	InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3	IMJCEVWDXKCHOI-UHFFFAOYSA-N	COc1c2OCOc2cc2c1nc1occc1c2OC
NPC17326	(+)-Miliusane I	(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione	CHEMBL381302	11493762	336.19	-4.107	2.275	2.624	5.0	1.0	72.83	5.0	2.0	InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15+,17+,19-/m0/s1	RNXGMPDMYPADJI-JJRQFJOQSA-N	CO[C@@H]1CC(=O)[C@]2(C[C@@H]1O)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C
NPC173265	FGPDTARJOXRWJD-RRFJBIMHSA-N	n.a.	n.a.	11435962	220.18	-3.96	3.711	3.726	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h7,10,13-14,16H,3,5-6,8-9H2,1-2,4H3/t13-,14+,15+/m0/s1	FGPDTARJOXRWJD-RRFJBIMHSA-N	CC(C)C1=CC[C@]2(C)[C@@H](C1)C(=C)CC[C@H]2O
NPC173280	NVUHNNHRBAHSFM-RQUKQETFSA-N	n.a.	n.a.	n.a.	464.1	-3.555	0.042	0.837	12.0	8.0	210.51	4.0	4.0	InChI=1S/C21H20O12/c22-6-16-18(28)19(29)20(30)21(33-16)31-7-1-12(26)17-13(27)5-14(32-15(17)2-7)8-3-10(24)11(25)4-9(8)23/h1-5,16,18-26,28-30H,6H2/t16-,18-,19+,20-,21-/m0/s1	NVUHNNHRBAHSFM-RQUKQETFSA-N	c1c(cc2c(c1O)c(=O)cc(c1cc(c(cc1O)O)O)o2)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC173292	Dalpanol	n.a.	CHEMBL518129	182000	412.15	-4.288	2.909	3.59	7.0	1.0	83.45	3.0	5.0	InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3/t18-,19-,20+/m1/s1	UJRXJHPYROZVGI-AQNXPRMDSA-N	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(O)(C)C
NPC173295	2-Methylaminobenzoic Acid Methyl Ester	methyl 2-(methylamino)benzoate	CHEMBL1409791	6826	165.08	-2.689	2.142	2.242	3.0	1.0	38.33	3.0	1.0	InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3	GVOWHGSUZUUUDR-UHFFFAOYSA-N	COC(=O)c1ccccc1NC
NPC173305	LHHYEJCLCDLZBV-ZPMKCOPCSA-N	n.a.	n.a.	n.a.	208.01	-2.884	0.772	1.075	1.0	0.0	23.06	6.0	0.0	InChI=1S/C7H12OS3/c1-3-5-9-10-6-4-7-11(2)8/h3-4,7H,1,5-6H2,2H3/b7-4+/t11-/m0/s1	LHHYEJCLCDLZBV-ZPMKCOPCSA-N	C=CCSSC/C=C/[S@@](=O)C
NPC173308	(8R,8'r,9R)-4,4',9-Trihydroxy-3,3'-Dimethoxy-9,9'-Epoxylignan	(2R,3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol	CHEMBL575225	25202931	360.16	-3.485	2.623	2.45	6.0	3.0	88.38	6.0	3.0	InChI=1S/C20H24O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,20-23H,7-8,11H2,1-2H3/t14-,15+,20+/m0/s1	AQTZWMJGAOIWFV-BXTJHSDWSA-N	COc1cc(ccc1O)C[C@H]1[C@H](O)OC[C@@H]1Cc1ccc(c(c1)OC)O
NPC173319	VWYANPOOORUCFJ-MBVQSDBHSA-N	n.a.	n.a.	12305182	426.39	-6.177	5.428	7.648	1.0	1.0	20.23	1.0	5.0	InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1	VWYANPOOORUCFJ-MBVQSDBHSA-N	CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O
NPC173321	(R)-6-Hydroxy-3-(2-Hydroxy-Ethyl)-2,4,4-Trimethyl-Cyclohex-2-Enone	(6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one	CHEMBL87256	10397832	198.13	-2.316	1.143	1.257	3.0	1.0	54.37	2.0	1.0	InChI=1S/C11H18O3/c1-7-8(4-5-12)11(2,3)6-9(13)10(7)14/h9,12-13H,4-6H2,1-3H3/t9-/m1/s1	QIOYKXMTBUDZHZ-SECBINFHSA-N	OCCC1=C(C)C(=O)[C@@H](CC1(C)C)O
NPC173322	BDCURAWBZJMFIK-QSTSZCNQSA-N	n.a.	n.a.	71307576	421.28	-3.226	2.128	1.73	6.0	2.0	71.39	5.0	6.0	InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22-,23+,24-/m1/s1	BDCURAWBZJMFIK-QSTSZCNQSA-N	CCN1C[C@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@]([C@@H](C[C@H]23)C14)([C@H]5[C@H]6O)O)OC)OC)COC
NPC17334	HCLKADQNTHGFRD-UHFFFAOYSA-N	n.a.	n.a.	11690875	446.21	-2.251	4.457	7.779	5.0	2.0	79.9	4.0	4.0	InChI=1S/C28H30O5/c1-15(2)7-9-17-13-21-23(19-11-12-28(5,6)33-27(17)19)26(31)24-22(32-21)14-20(29)18(25(24)30)10-8-16(3)4/h7-8,11-14,29-30H,9-10H2,1-6H3	HCLKADQNTHGFRD-UHFFFAOYSA-N	CC(=CCc1cc2c(c3C=CC(C)(C)Oc13)c(=O)c1c(cc(c(CC=C(C)C)c1O)O)o2)C
NPC173343	UTLKXLONBJLNEW-LENIYDPXSA-N	n.a.	n.a.	10440817	916.28	-2.132	-0.351	-0.13	24.0	11.0	358.2	20.0	5.0	InChI=1S/C40H52O24/c1-54-19-9-17(10-20(55-2)28(19)46)5-7-26(44)58-15-25-31(49)36(62-38-34(52)33(51)30(48)23(13-41)59-38)35(53)39(60-25)64-40(16-43)37(32(50)24(14-42)63-40)61-27(45)8-6-18-11-21(56-3)29(47)22(12-18)57-4/h5-12,23-25,30-39,41-43,46-53H,13-16H2,1-4H3/b7-5+,8-6+/t23-,24-,25-,30-,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+/m1/s1	UTLKXLONBJLNEW-LENIYDPXSA-N	COc1cc(/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)OC(=O)/C=C/c2cc(c(c(c2)OC)O)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)cc(c1O)OC
NPC173347	(14R,17S,20S,22R)-14,17,20-Trihydroxy-3Beta-(O-Beta-D-Glucopyranosyl)-1-Oxowitha-5,24-Dienolide	(2R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one	CHEMBL501881	10508451	650.33	-3.548	0.221	1.336	12.0	7.0	203.44	5.0	6.0	InChI=1S/C34H50O12/c1-16-12-24(46-28(40)17(16)2)32(5,41)34(43)11-10-33(42)21-7-6-18-13-19(44-29-27(39)26(38)25(37)22(15-35)45-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41-43H,7-15H2,1-5H3/t19-,20+,21-,22-,24-,25-,26+,27-,29-,30+,31+,32+,33-,34+/m1/s1	SYYXVJIFABSJBU-MJJWKRKWSA-N	CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3CC=C4C[C@H](CC(=O)[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O
NPC173348	ZCMYFILDXLXITL-LILWFEGDSA-N	n.a.	n.a.	n.a.	416.09	-4.341	1.848	3.584	7.0	2.0	102.29	2.0	5.0	InChI=1S/C24H16O7/c1-2-17-11-12-24(29-17)30-22-18(13-3-7-15(25)8-4-13)20(27)21(28)19(23(22)31-24)14-5-9-16(26)10-6-14/h2-12,25-26H,1H3/b17-2-	ZCMYFILDXLXITL-LILWFEGDSA-N	C/C=C\1/C=CC2(O1)OC1=C(c3ccc(cc3)O)C(=O)C(=O)C(=C1O2)c1ccc(cc1)O
NPC173350	5-Methoxyseselin	5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one	CHEMBL479894	290897	258.09	-4.322	3.187	3.119	4.0	0.0	48.67	1.0	3.0	InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3	ZNMRQYJUVCXNGK-UHFFFAOYSA-N	CC1(C)C=Cc2c(cc(c3ccc(=O)oc23)OC)O1
NPC173368	JADZPWILSJVZBO-LHBWGZIGSA-N	n.a.	n.a.	23846544	466.15	-3.077	0.737	0.681	11.0	5.0	167.67	7.0	5.0	InChI=1S/C22H26O11/c23-8-12-15(25)16(26)17(27)21(31-12)32-20-13-11(6-7-29-20)14(24)18-22(13,33-18)9-30-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13-,14+,15-,16+,17-,18+,20+,21+,22-/m1/s1	JADZPWILSJVZBO-LHBWGZIGSA-N	c1ccc(cc1)C(=O)OC[C@@]12[C@@H]3[C@@H](C=CO[C@H]3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]([C@@H]1O2)O
NPC173374	MPASIZKJSCYVKP-XNCWFYBWSA-N	n.a.	n.a.	23426428	154.14	-2.437	2.786	3.009	1.0	1.0	20.23	1.0	1.0	InChI=1S/C24H31ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,16-21,28,30H,1H2,2-6H3/b8-7-/t12-,13-,16+,17-,18+,19-,20-,21-,23+,24+/m0/s1	MPASIZKJSCYVKP-XNCWFYBWSA-N	C=C1/C=C\[C@@H]([C@@]2(C)C=C[C@H]([C@H](C)[C@@H]2[C@@H]([C@@]2([C@@H](C)C(=O)O[C@H]2[C@H]1Cl)O)OC(=O)C)O)OC(=O)C
NPC173381	GWZZKJQYTUFZHD-FUHWJXTLSA-N	n.a.	n.a.	14055879	346.14	-3.885	3.191	3.473	6.0	1.0	85.97	4.0	3.0	InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3/t16-,18+/m0/s1	GWZZKJQYTUFZHD-FUHWJXTLSA-N	CC(C)CC(=O)O[C@@H]1[C@H](c2c(ccc3ccc(=O)oc23)OC1(C)C)O
NPC173385	UPORVYGDZIGCGB-UHFFFAOYSA-N	n.a.	n.a.	10291090	342.1	-3.268	2.946	5.321	5.0	4.0	89.11	2.0	5.0	InChI=1S/C21H14N2O3/c24-20-14(21(25)26)9-13-11-5-2-4-8-17(11)23-19(13)18(20)15-10-22-16-7-3-1-6-12(15)16/h1-10,22-24H,(H,25,26)	UPORVYGDZIGCGB-UHFFFAOYSA-N	c1ccc2c(c1)c(c[nH]2)c1c2c(cc(c1O)C(=O)O)c1ccccc1[nH]2
NPC173386	DRHKDFGFSWXVMZ-JOSMTXAFSA-N	n.a.	n.a.	n.a.	712.29	-3.092	0.087	0.81	16.0	7.0	248.2	9.0	6.0	InChI=1S/C34H48O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,15-18,20-28,30,35,37-42H,9-11H2,1-6H3/b13-8+/t15-,16+,17+,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-,30+,32-,33+,34-/m0/s1	DRHKDFGFSWXVMZ-JOSMTXAFSA-N	CC(C)/C(=C/C(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@]2(C)[C@@H](C[C@H]3OC1=O)C(=C[C@H]([C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C)O)O)C(=O)OC)/C
NPC173398	UZTWKCSXTUDYPH-POEAZOMSSA-N	n.a.	n.a.	21593290	346.07	-3.669	1.92	2.318	8.0	4.0	129.59	3.0	3.0	InChI=1S/C31H44O5/c1-17-24-19(18(2)32)14-22-29(5,20(24)15-21(33)25(17)34)11-13-31(7)23-16-28(4,26(35)36)9-8-27(23,3)10-12-30(22,31)6/h14-15,18-19,23,32-34H,8-13,16H2,1-7H3,(H,35,36)/t18?,19-,23-,27-,28-,29+,30-,31+/m1/s1	UZTWKCSXTUDYPH-POEAZOMSSA-N	Cc1c2[C@H](C=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O)c2cc(c1O)O)C(C)O
NPC173400	IGLIAOHRQDMKEI-UBXGAJKGSA-N	n.a.	n.a.	14891056	578.16	-2.298	-0.316	0.126	14.0	10.0	250.97	4.0	5.0	InChI=1S/C20H31BrO2/c1-18(17(21)11-22)6-5-14-13(10-18)15(23)8-16-19(14,2)7-4-12-9-20(12,16)3/h5,12-13,15-17,22-23H,4,6-11H2,1-3H3/t12-,13-,15-,16+,17+,18+,19+,20+/m1/s1	IGLIAOHRQDMKEI-UBXGAJKGSA-N	C[C@@]1(CC=C2[C@@H](C1)[C@@H](C[C@H]1[C@@]2(C)CC[C@@H]2C[C@]12C)O)[C@H](CO)Br
NPC173403	ZEEYITCRNXWBJA-UHFFFAOYSA-N	n.a.	n.a.	11087237	282.09	-3.551	2.968	3.031	4.0	2.0	70.67	3.0	3.0	InChI=1S/C17H14O4/c18-12-4-1-11(2-5-12)3-7-14-10-16(20)15-9-13(19)6-8-17(15)21-14/h1-2,4-6,8-10,18-19H,3,7H2	ZEEYITCRNXWBJA-UHFFFAOYSA-N	c1cc(ccc1CCc1cc(=O)c2cc(ccc2o1)O)O
NPC173404	LNZGSCAHRLPKJP-GQIULXPASA-N	n.a.	n.a.	n.a.	362.21	-3.523	0.351	0.316	5.0	3.0	94.83	3.0	4.0	InChI=1S/C21H30O5/c1-12-13-4-5-14-20(11-23)7-3-6-19(2,8-9-22)15(20)10-16(24)21(14,17(12)25)18(13)26/h9,13-16,18,23-24,26H,1,3-8,10-11H2,2H3/t13-,14-,15+,16+,18+,19+,20+,21-/m0/s1	LNZGSCAHRLPKJP-GQIULXPASA-N	C=C1[C@@H]2CC[C@H]3[C@@]4(CCC[C@](C)(CC=O)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O)CO
NPC173406	ZBDAMDWKXGTKBT-UHFFFAOYSA-N	n.a.	n.a.	21595	170.13	-3.456	2.958	3.364	2.0	0.0	26.3	4.0	1.0	InChI=1S/C10H18O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3	ZBDAMDWKXGTKBT-UHFFFAOYSA-N	CCOC(=O)CC1CCCCC1
NPC173407	GSNZRKKZTDECQE-UHFFFAOYSA-N	n.a.	n.a.	91206832	208.11	-1.909	1.657	1.391	3.0	1.0	46.53	5.0	1.0	InChI=1S/C12H16O3/c1-9(13)4-3-5-10-6-7-11(14)12(8-10)15-2/h6-8,14H,3-5H2,1-2H3	GSNZRKKZTDECQE-UHFFFAOYSA-N	CC(=O)CCCc1ccc(c(c1)OC)O
NPC173413	Chimaphilin	2,7-dimethylnaphthalene-1,4-dione	CHEMBL495277	101211	186.07	-3.826	2.492	2.727	2.0	0.0	34.14	0.0	2.0	InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3	YZACZIYTZCJVSN-UHFFFAOYSA-N	Cc1ccc2c(c1)C(=O)C(=CC2=O)C
NPC173416	Isopiline	(6aR)-2,3-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol	CHEMBL508011	13891896	297.14	-1.661	2.253	2.33	4.0	2.0	50.72	2.0	4.0	InChI=1S/C18H19NO3/c1-21-17-12-7-8-19-13-9-10-5-3-4-6-11(10)15(14(12)13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1	XLXSXOHBVGWKMT-CYBMUJFWSA-N	COc1c2CCN[C@@H]3Cc4ccccc4-c(c23)c(c1OC)O
NPC17342	NZPPZYPCWOGFIQ-UHFFFAOYSA-N	n.a.	n.a.	49840374	339.15	-4.233	3.279	3.498	5.0	0.0	48.0	4.0	4.0	InChI=1S/C20H21NO4/c1-23-16-11-13-8-9-21(20(22)25-3)15-10-12-6-4-5-7-14(12)18(17(13)15)19(16)24-2/h4-7,11,15H,8-10H2,1-3H3	NZPPZYPCWOGFIQ-UHFFFAOYSA-N	COc1cc2CCN(C3Cc4ccccc4-c(c23)c1OC)C(=O)OC
NPC173421	RXTVBISZHPGQKT-SWLSCSKDSA-N	n.a.	n.a.	101707484	229.15	-3.523	2.962	3.641	2.0	2.0	36.02	0.0	3.0	InChI=1S/C15H19NO/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(17)16-13/h8,12H,1,4-7H2,2-3H3,(H,16,17)/t12-,15+/m0/s1	RXTVBISZHPGQKT-SWLSCSKDSA-N	C=C1CCC[C@]2(C)C=C3C(=C(C)C(=N3)O)C[C@@H]12
NPC17343	Licoagrocarpin	(6aR,11aR)-9-methoxy-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol	CHEMBL2437361	15840593	338.15	-4.562	4.02	5.91	4.0	1.0	47.92	3.0	4.0	InChI=1S/C21H22O4/c1-12(2)4-6-15-18(22)9-8-16-20(15)24-11-17-14-7-5-13(23-3)10-19(14)25-21(16)17/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1	NYWUHXBEDBSRQB-UWJYYQICSA-N	CC(=CCc1c(ccc2c1OC[C@H]1c3ccc(cc3O[C@@H]21)OC)O)C
NPC173435	Symplocososide C	butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate	CHEMBL499214	21574247	1266.71	-3.946	3.486	4.989	23.0	11.0	356.81	24.0	8.0	InChI=1S/C66H106O23/c1-14-16-26-81-57(80)51-49(86-58-46(74)44(72)38(30-68)83-58)48(76)50(87-59-47(75)45(73)43(71)37(29-67)82-59)60(88-51)84-41-23-24-63(11)39(62(41,9)10)22-25-64(12)40(63)21-20-35-36-28-61(7,8)54(85-42(70)27-33(5)19-17-18-32(3)4)55(89-56(79)34(6)15-2)66(36,31-69)53(78)52(77)65(35,64)13/h18,20,27,34,36-41,43-55,58-60,67-69,71-78H,14-17,19,21-26,28-31H2,1-13H3/b33-27-/t34?,36-,37+,38-,39-,40+,41-,43+,44-,45-,46+,47+,48-,49-,50+,51-,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1	NRJDYTBXPQINHA-BZNXCVIUSA-N	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@H]([C@@H]([C@]5(CO)[C@@H]([C@@H]([C@@]43C)O)O)OC(=O)C(C)CC)OC(=O)/C=C(/C)\CCC=C(C)C)C2(C)C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O
NPC173437	FKWGZOFNSIESOX-QLFBSQMISA-N	n.a.	n.a.	12304105	220.18	-3.584	3.768	3.445	1.0	1.0	20.23	2.0	2.0	InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3/t13-,14+,15-/m1/s1	FKWGZOFNSIESOX-QLFBSQMISA-N	C=C1CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)CO
NPC173438	OCELUFZNLBUKGF-UHFFFAOYSA-N	n.a.	n.a.	158213	406.2	-3.179	1.517	1.262	7.0	2.0	110.13	4.0	4.0	InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3	OCELUFZNLBUKGF-UHFFFAOYSA-N	C=C1C2CC(C3C(C2)(C1=O)C(=O)OC1CCC(C)(C)C(CO)C31COC(=O)C)O
NPC173443	Benzyl (E)-2-Methylbut-2-Enoate	benzyl (E)-2-methylbut-2-enoate	CHEMBL3186295	250096	190.1	-2.49	3.188	2.789	2.0	0.0	26.3	4.0	1.0	InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+	QRGSTISKDZCDHV-XCVCLJGOSA-N	C/C=C(\C)/C(=O)OCc1ccccc1
NPC173449	FSXRARBVZZKCGJ-QTDHTUKWSA-N	n.a.	n.a.	101286230	397.13	-3.395	0.477	0.868	7.0	0.0	82.14	3.0	4.0	InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19-/m0/s1	FSXRARBVZZKCGJ-QTDHTUKWSA-N	CN1CC[C@@]23CC(=O)C(=C([C@@]12C[C@@H]([C@]13C(=O)C=C([C@H]1O)OC)Cl)OC)OC
NPC173456	DQHHPAKUNFZVIQ-ALMOYXMRSA-N	n.a.	n.a.	n.a.	430.22	-2.18	0.62	0.816	9.0	5.0	145.91	3.0	4.0	InChI=1S/C21H34O9/c1-9-10-4-6-20(2)12(5-7-21(3,27)17(20)16(10)30-18(9)26)29-19-15(25)14(24)13(23)11(8-22)28-19/h9-17,19,22-25,27H,4-8H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16-,17+,19-,20-,21+/m0/s1	DQHHPAKUNFZVIQ-ALMOYXMRSA-N	C[C@H]1[C@@H]2CC[C@@]3(C)[C@@H](CC[C@](C)([C@@H]3[C@H]2OC1=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC173471	JRVDJWWCTWHLPD-XGARDCMYSA-N	n.a.	n.a.	101122883	408.12	-3.497	1.18	1.555	7.0	1.0	106.97	5.0	4.0	InChI=1S/C23H20O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9-10,17,20-22,25H,2,7-8H2,1H3/t17-,20+,21-,22-/m0/s1	JRVDJWWCTWHLPD-XGARDCMYSA-N	CC1=C2C(=O)C=C(C=O)[C@@H]2[C@@H]2[C@H](C(=C)C(=O)O2)[C@H](C1)OC(=O)Cc1ccc(cc1)O
NPC17348	(-)-Galcatin	(5S,6S,7R)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole	CHEMBL3290509	15559452	340.17	-6.231	4.19	5.013	4.0	0.0	36.92	3.0	4.0	InChI=1S/C21H24O4/c1-12-7-15-9-19-20(25-11-24-19)10-16(15)21(13(12)2)14-5-6-17(22-3)18(8-14)23-4/h5-6,8-10,12-13,21H,7,11H2,1-4H3/t12-,13+,21+/m1/s1	KLVQONDOFFKFBN-BHVCSQLQSA-N	C[C@@H]1Cc2cc3c(cc2[C@@H]([C@H]1C)c1ccc(c(c1)OC)OC)OCO3
NPC173486	HZZHOGRFRUCYQW-UHFFFAOYSA-N	n.a.	n.a.	49771191	379.09	-2.17	0.04	0.35	10.0	4.0	155.38	7.0	3.0	InChI=1S/C17H17NO9/c19-12(20)5-13(21)25-7-11-14(22)15(23)16(24)17(27-11)26-10-6-18-9-4-2-1-3-8(9)10/h1-4,6,11,14,16-18,22,24H,5,7H2,(H,19,20)	HZZHOGRFRUCYQW-UHFFFAOYSA-N	c1ccc2c(c1)c(c[nH]2)OC1C(C(=O)C(C(COC(=O)CC(=O)O)O1)O)O
NPC17350	LSXRXFWRYBBFTA-BJBZVNFPSA-N	n.a.	n.a.	100998069	594.16	-5.231	0.101	0.917	15.0	9.0	249.2	5.0	5.0	InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)41-14-4-3-10(5-12(14)29)24-25(42-27-23(37)21(35)18(32)9(2)39-27)19(33)16-13(30)6-11(28)7-15(16)40-24/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1	LSXRXFWRYBBFTA-BJBZVNFPSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1ccc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O
NPC173501	UUGCGHAFZPEHIC-MMGFMYNLSA-N	n.a.	n.a.	n.a.	442.31	-4.315	3.6	4.302	4.0	1.0	71.44	0.0	5.0	InChI=1S/C28H42O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h15,18-21,24,29,32H,7-14H2,1-6H3/t15-,18+,19+,20+,21-,24-,25+,26-,27-,28+/m1/s1	UUGCGHAFZPEHIC-MMGFMYNLSA-N	C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@H]4CCC5=C(C)C(=O)[C@H](C[C@@H]5[C@]4(C)CC[C@@]23C)O)[C@@H](C1=O)O
NPC173510	QBTMDUHZMYZSHN-VJHCSZLZSA-N	n.a.	n.a.	10649984	340.12	-3.238	-0.248	-0.019	8.0	6.0	147.68	1.0	3.0	InChI=1S/C27H34O11/c1-33-8-4-5-14-9-16-17(12-28)25(38-26(16)20(10-14)35-3)15-6-7-18(19(11-15)34-2)36-27-24(32)23(31)22(30)21(13-29)37-27/h4-7,9-11,17,21-25,27-32H,8,12-13H2,1-3H3/b5-4+/t17-,21+,22+,23-,24+,25+,27+/m0/s1	QBTMDUHZMYZSHN-VJHCSZLZSA-N	COC/C=C/c1cc2[C@H](CO)[C@@H](c3ccc(c(c3)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)Oc2c(c1)OC
NPC173511	3,4,5-Tribromo-2-(3,5-Dibromo-2-Methoxyphenoxy)Phenol	3,4,5-tribromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol	CHEMBL220619	23246249	605.63	-8.267	3.191	6.32	3.0	1.0	38.69	3.0	2.0	InChI=1S/C13H7Br5O3/c1-20-12-7(16)2-5(14)3-9(12)21-13-8(19)4-6(15)10(17)11(13)18/h2-4,19H,1H3	LWXUPDPSLGLZAL-UHFFFAOYSA-N	COc1c(cc(cc1Oc1c(cc(c(c1Br)Br)Br)O)Br)Br
NPC173532	JBGYSAVRIDZNKA-GSXRAQGCSA-N	n.a.	n.a.	5458669	800.49	-2.961	3.229	2.478	14.0	9.0	228.22	7.0	7.0	InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19?,20-,21+,22-,23?,24?,25-,26+,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,39+,40+,41+,42-/m0/s1	JBGYSAVRIDZNKA-GSXRAQGCSA-N	CC1C(C(C(C(O1)OC1C(C(C(CO)OC1O[C@H]1C[C@]2(C)C(C[C@H]([C@@H]3[C@H](CC[C@@]23C)[C@]2(C)CC[C@H](C(C)(C)O)O2)O)[C@@]2(C)CC[C@@H](C(C)(C)C12)O)O)O)O)O)O
NPC173543	DHWBTJZWWBYHEM-KPZVBSQOSA-N	n.a.	n.a.	11968866	428.13	-1.63	-0.169	-0.021	11.0	4.0	161.21	6.0	4.0	InChI=1S/C19H24O11/c1-7(21)26-5-8-3-19(2)12-9(16(25)30-19)6-27-17(11(8)12)29-18-15(24)14(23)13(22)10(4-20)28-18/h3,6,10-15,17-18,20,22-24H,4-5H2,1-2H3/t10-,11-,12?,13-,14+,15-,17+,18+,19+/m1/s1	DHWBTJZWWBYHEM-KPZVBSQOSA-N	CC(=O)OCC1=C[C@@]2(C)C3C(=CO[C@H]([C@H]13)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O2
NPC173544	Granaxylocarpin B	[(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] (E)-2-methylbut-2-enoate	CHEMBL390119	16216542	582.25	-4.927	1.579	3.542	10.0	1.0	146.41	9.0	4.0	InChI=1S/C32H38O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h8,10,12,14-16,18,21,27-28,38H,9,11,13H2,1-7H3/b17-8+/t18-,21-,27+,28-,31-,32+/m1/s1	ZBJPDPDKXYNWFV-PQAYMIJJSA-N	C/C=C(/C(=O)O[C@@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)C1=CC(C)(C)[C@@H]([C@H](C1=O)C)CC(=O)OC)\C
NPC173555	Digoxin	3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CHEMBL1751	2724385	780.43	-4.57	3.058	3.312	14.0	7.0	210.13	7.0	8.0	InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1	LTMHDMANZUZIPE-PUGKRICDSA-N	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
NPC173565	YBCOIJNAMJAFSO-XZGMNLBKSA-N	n.a.	n.a.	n.a.	645.35	-4.331	2.337	2.378	11.0	2.0	125.38	12.0	7.0	InChI=1S/C35H51NO10/c1-8-36-17-32(18-40-3)22(37)14-23(42-5)35-21-15-33(39)24(43-6)16-34(45-9-2,26(29(35)36)27(44-7)28(32)35)25(21)30(33)46-31(38)19-10-12-20(41-4)13-11-19/h10-13,21-30,37,39H,8-9,14-18H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32-,33+,34-,35+/m1/s1	YBCOIJNAMJAFSO-XZGMNLBKSA-N	CCN1C[C@@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@@]6([C@H](C[C@@]([C@H]5[C@H]6OC(=O)c5ccc(cc5)OC)([C@@H]([C@@H]([C@H]23)OC)[C@@H]14)OCC)OC)O)OC)O
NPC173569	3-(P-Coumaroyl)Ursolic Acid	(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid	CHEMBL463917	24203733	602.4	-4.952	5.898	7.881	5.0	2.0	83.83	5.0	6.0	InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/p-1/b15-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1	ZOXDAGKKDOEJBW-YVZDRRNJSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)/C=C/c3ccc(cc3)[O-])[C@@H]2[C@H]1C)C(=O)O
NPC173582	Kaempferol-3-O-Rutinoside	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one	CHEMBL398138	20055286	594.16	-4.388	0.02	-0.052	15.0	9.0	249.2	6.0	5.0	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,26+,27+/m1/s1	RTATXGUCZHCSNG-WLPGYADJSA-N	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O
NPC173583	Erythrodiol 3-O-(6''-Acetyl)-Beta-D-Glucopyranosyl-(3->1)-Beta-D-Xylopyranoside	[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate	CHEMBL508768	21575017	778.49	-4.508	4.051	4.521	12.0	6.0	184.6	8.0	7.0	InChI=1S/C43H70O12/c1-23(45)51-21-27-31(47)32(48)33(49)37(53-27)55-35-26(46)20-52-36(34(35)50)54-30-12-13-40(6)28(39(30,4)5)11-14-42(8)29(40)10-9-24-25-19-38(2,3)15-17-43(25,22-44)18-16-41(24,42)7/h9,25-37,44,46-50H,10-22H2,1-8H3/t25-,26+,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37-,40-,41+,42+,43+/m0/s1	VNRAJKRWKFXCIO-XTEZVFGGSA-N	OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O)O)[C@@H]2CC(CC1)(C)C)C
NPC173587	Teuvincenone B	(9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one	CHEMBL1287880	14467638	344.16	-3.375	1.382	3.802	5.0	3.0	90.9	0.0	4.0	InChI=1S/C20H24O5/c1-9-8-10-13(21)11-12(15(23)17(10)25-9)20(4)7-5-6-19(2,3)18(20)16(24)14(11)22/h9,21,23-24H,5-8H2,1-4H3/t9-,20+/m0/s1	MVLKANNSFKZLTO-GWNMQOMSSA-N	C[C@H]1Cc2c(c3c(c(c2O1)O)[C@@]1(C)CCCC(C)(C)C1=C(C3=O)O)O
NPC17359	HJGNLNQZLLETFV-ZXFMTTNDSA-N	n.a.	n.a.	101352945	440.04	-2.4	1.257	1.057	11.0	3.0	161.96	6.0	3.0	InChI=1S/C70H116O38/c1-24(6-7-25(2)30-10-11-31-29-9-8-27-16-28(12-14-69(27,4)32(29)13-15-70(30,31)5)96-63-51(88)44(81)40(77)33(17-71)97-63)26(3)61(94)108-68-60(47(84)43(80)39(103-68)23-95-62-54(91)48(85)57(36(20-74)100-62)104-64-52(89)45(82)41(78)34(18-72)98-64)107-67-56(93)50(87)59(38(22-76)102-67)106-66-55(92)49(86)58(37(21-75)101-66)105-65-53(90)46(83)42(79)35(19-73)99-65/h8,24-26,28-60,62-68,71-93H,6-7,9-23H2,1-5H3/t24-,25-,26+,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44?,45+,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60-,62+,63+,64-,65-,66-,67-,68-,69-,70-/m1/s1	HJGNLNQZLLETFV-ZXFMTTNDSA-N	C[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@@]4(C)[C@H]3CC[C@]12C)O[C@@H]1[C@@H](C([C@H]([C@H](CO)O1)O)O)O)[C@H](C)C(=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](CO)O2)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O1)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O)O
NPC173592	(6Z,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26Z)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-Tridecaene	(6Z,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene	CHEMBL1984187	54603520	536.44	-6.742	6.446	10.187	0.0	0.0	0.0	16.0	0.0	InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21-,36-22-,37-27-,38-28-,39-29-,40-30-	OAIJSZIZWZSQBC-LWRKPGOESA-N	C/C(=C/C=C/C=C(\C=C\C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)/C)/C=C/C=C(\C=C\C=C(/CCC=C(C)C)\C)/C
NPC173594	NKIBWRQJNVXXRD-PEUVETALSA-N	n.a.	n.a.	n.a.	444.32	-4.766	4.668	5.839	4.0	1.0	63.6	6.0	5.0	InChI=1S/C28H44O4/c1-17(6-9-24(30)31)20-10-12-26(5)23-8-7-21-18(2)22(32-19(3)29)11-13-27(21)16-28(23,27)15-14-25(20,26)4/h17-18,20-23H,6-16H2,1-5H3,(H,30,31)/t17-,18+,20-,21+,22-,23+,25-,26+,27-,28+/m1/s1	NKIBWRQJNVXXRD-PEUVETALSA-N	C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)C
NPC173596	XYNPYHXGMWJBLV-QTGNNMJYSA-N	n.a.	n.a.	10136625	415.35	-4.54	4.848	5.704	3.0	2.0	41.49	0.0	6.0	InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	XYNPYHXGMWJBLV-QTGNNMJYSA-N	CC1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)NC1
NPC173602	BUTOTXUVGUJQQA-YOUFYPILSA-N	n.a.	n.a.	n.a.	314.22	-6.217	4.855	6.96	2.0	0.0	26.3	0.0	3.0	InChI=1S/C21H30O2/c1-14-6-5-7-15(2)9-11-18-16(3)20(22)23-19(18)13-21(4)12-17(21)10-8-14/h6,9,17-19H,3,5,7-8,10-13H2,1-2,4H3/t17-,18+,19-,21+/m0/s1	BUTOTXUVGUJQQA-YOUFYPILSA-N	CC1=CCCC(=CC[C@@H]2C(=C)C(=O)O[C@H]2C[C@@]2(C)C[C@@H]2CC1)C
NPC173609	APHXKGJLXYAQHZ-XLJJWPCRSA-N	n.a.	CHEMBL513190	24970922	342.15	-3.844	2.573	2.759	5.0	1.0	76.74	0.0	3.0	InChI=1S/C20H22O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-16,18H,2-8H2,1H3/b11-9+/t15-,16-,18+/m0/s1	APHXKGJLXYAQHZ-XLJJWPCRSA-N	C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)C(=O)CCC2=C[C@H](C1)OC2=O
NPC173623	HVRYVBPXOLQNPV-UHFFFAOYSA-N	n.a.	n.a.	5319864	476.39	-5.087	4.342	4.571	4.0	3.0	69.92	3.0	5.0	InChI=1S/C30H52O4/c1-8-34-25(2,3)30(33)16-15-27(5)23-10-9-22-26(4)13-12-20(31)17-19(26)11-14-28(22,6)29(23,7)18-21(32)24(27)30/h19-24,31-33H,8-18H2,1-7H3	HVRYVBPXOLQNPV-UHFFFAOYSA-N	CCOC(C)(C)C1(CCC2(C)C3CCC4C5(C)CCC(CC5CCC4(C)C3(C)CC(C12)O)O)O
NPC173627	QSOXJKJJXRDDNM-DAFXYXGESA-N	n.a.	n.a.	102505742	347.13	-4.447	2.019	2.652	6.0	2.0	76.64	1.0	5.0	InChI=1S/C20H17N3O3/c1-22-15-9-5-3-7-12(15)19(24)23-16(20(25)26)10-13-11-6-2-4-8-14(11)21-17(13)18(22)23/h2-9,16,18,21H,10H2,1H3,(H,25,26)/t16?,18-/m0/s1	QSOXJKJJXRDDNM-DAFXYXGESA-N	CN1c2ccccc2C(=O)N2C(Cc3c4ccccc4[nH]c3[C@@H]12)C(=O)O
NPC173634	PYYLUPQQQNZLDO-LAFLMMDJSA-N	n.a.	n.a.	184180	636.3	-4.444	3.81	4.232	11.0	1.0	117.78	12.0	6.0	InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1	PYYLUPQQQNZLDO-LAFLMMDJSA-N	COc1ccc2c3CCN4C[C@H]5C[C@H]([C@@H]([C@H]([C@H]5C[C@@H]4c3[nH]c2c1)C(=O)OC)OC)OC(=O)CCc1cc(c(c(c1)OC)OC)OC
NPC173637	Quercitrin	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	CHEMBL82242	5280459	448.1	-4.396	0.622	1.53	11.0	7.0	190.28	3.0	4.0	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1	OXGUCUVFOIWWQJ-HQBVPOQASA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O
NPC173638	OXGUCUVFOIWWQJ-HQBVPOQASA-M	n.a.	n.a.	49792009	448.1	-4.396	0.622	1.53	11.0	7.0	190.28	3.0	4.0	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1	OXGUCUVFOIWWQJ-HQBVPOQASA-M	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)[O-])O)O)O)O
NPC173648	LSJMDWFAADPNAX-UHFFFAOYSA-N	n.a.	n.a.	11176	144.12	-2.73	2.727	2.722	2.0	0.0	26.3	5.0	0.0	InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3	LSJMDWFAADPNAX-UHFFFAOYSA-N	CCCOC(=O)CC(C)C
NPC173651	XEFOHUNTIRSZAC-UHFFFAOYSA-N	n.a.	n.a.	91424	256.24	-4.479	3.453	6.507	2.0	1.0	37.3	13.0	0.0	InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h15H,3-14H2,1-2H3,(H,17,18)	XEFOHUNTIRSZAC-UHFFFAOYSA-N	CCCCCCCCCCCCCC(C)C(=O)O
NPC173658	JEOZUAHPKAVXSF-UHZRXMQZSA-N	n.a.	n.a.	12314285	288.25	-4.904	4.212	4.616	1.0	1.0	20.23	2.0	3.0	InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13,16-17,21H,1,6-12,14H2,2-4H3/t16-,17-,18+,19-,20+/m0/s1	JEOZUAHPKAVXSF-UHZRXMQZSA-N	C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@H]1[C@@](C)(CCC[C@]21C)CO
NPC173659	YRAFZFCIBRUNBN-QWRGUYRKSA-N	n.a.	n.a.	n.a.	246.1	-1.857	0.748	0.187	5.0	2.0	69.64	1.0	3.0	InChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17)/t10-,11-/m0/s1	YRAFZFCIBRUNBN-QWRGUYRKSA-N	C1C[C@H]2C(=N[C@@H](c3ccc(cc3)O)C(=O)N2C1)O
NPC173660	(3R)-5'-Methoxyvestitol	(3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol	CHEMBL1087025	5319496	302.12	-3.258	3.062	2.565	5.0	2.0	68.15	3.0	3.0	InChI=1S/C17H18O5/c1-20-16-7-13(14(19)8-17(16)21-2)11-5-10-3-4-12(18)6-15(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3/t11-/m0/s1	URROMFHEVDBJIW-NSHDSACASA-N	COc1cc([C@H]2Cc3ccc(cc3OC2)O)c(cc1OC)O
NPC173664	JBSMTOQVTJOQST-SKGUZJGISA-N	n.a.	n.a.	n.a.	410.27	-4.076	4.323	4.467	6.0	2.0	85.22	4.0	4.0	InChI=1S/C23H38O6/c1-11-7-8-14-16(11)17-15(22(17,4)5)9-10-23(14,6)29-21-19(26)18(25)20(12(2)27-21)28-13(3)24/h11-12,14-21,25-26H,7-10H2,1-6H3/t11-,12-,14+,15-,16-,17-,18-,19+,20-,21-,23+/m1/s1	JBSMTOQVTJOQST-SKGUZJGISA-N	C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](C)O2)OC(=O)C)O)O)C1(C)C
NPC173669	ARSUANVZLQGVLZ-BBACOXQGSA-N	n.a.	n.a.	n.a.	580.29	-2.746	1.342	1.766	11.0	4.0	176.89	14.0	1.0	InChI=1S/C30H44O11/c1-11-15(4)26(34)39-19(14-20(31)29(8,9)37)18(7)21-22(32)25(41-28(36)17(6)13-3)30(10,38)24(33)23(21)40-27(35)16(5)12-2/h11-13,19-23,25,31-32,37-38H,7,14H2,1-6,8-10H3/b15-11-,16-12-,17-13-/t19-,20-,21-,22-,23+,25-,30-/m0/s1	ARSUANVZLQGVLZ-BBACOXQGSA-N	C/C=C(/C)\C(=O)O[C@@H](C[C@@H](C(C)(C)O)O)C(=C)[C@H]1[C@@H]([C@@H]([C@](C)(C(=O)[C@@H]1OC(=O)/C(=C\C)/C)O)OC(=O)/C(=C\C)/C)O
NPC173685	GLMKTMOFCGDFFQ-XPLKHYSGSA-N	n.a.	n.a.	101662849	264.14	-2.231	1.276	0.891	4.0	2.0	66.76	0.0	3.0	InChI=1S/C15H20O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7,9-14,16-17H,1,3-5H2,2H3/t7-,9-,10-,11+,12-,13-,14-/m0/s1	GLMKTMOFCGDFFQ-XPLKHYSGSA-N	C=C1[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]2[C@@H](C[C@H]1O)[C@H](C)C(=O)O2)O
NPC173686	Bruceine J	n.a.	CHEMBL399970	23656476	508.19	-4.06	0.521	1.173	11.0	3.0	173.73	5.0	5.0	InChI=1S/C25H32O11/c1-9(2)5-14(27)36-17-19-24-8-34-25(19,22(32)33)20(30)16(29)18(24)23(4)7-12(26)15(28)10(3)11(23)6-13(24)35-21(17)31/h9,11,13,16-20,28-30H,5-8H2,1-4H3,(H,32,33)/t11-,13+,16+,17+,18+,19+,20-,23-,24+,25-/m0/s1	COWHTTGEYSMEQL-IELPQYESSA-N	CC(CC(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](OC3)(C(=O)O)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=C(C(=O)C1)O)C)C)O)C
NPC173690	Indicine	[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate	CHEMBL445876	44285612	299.17	-1.207	0.951	0.759	6.0	3.0	90.23	6.0	2.0	InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13-,15?/m1/s1	SFVVQRJOGUKCEG-MZWNRHJESA-N	CC(C)C(C(C)O)(C(=O)OCC1=CCN2CC[C@H]([C@@H]12)O)O
NPC173691	SVURIXNDRWRAFU-MIBAYGRRSA-N	n.a.	n.a.	6713078	222.2	-3.607	3.755	4.452	1.0	1.0	20.23	0.0	3.0	InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1	SVURIXNDRWRAFU-MIBAYGRRSA-N	C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@]3(C)O
NPC173695	RTPPVNISJHFPFX-FCENUMAOSA-N	n.a.	n.a.	98050000	502.18	-4.675	1.117	2.03	10.0	2.0	145.03	1.0	7.0	InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15-,18-,19+,20+,23-,24-,25+,26+/m0/s1	RTPPVNISJHFPFX-FCENUMAOSA-N	CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=CC(=O)O[C@H]5O)OC(=O)[C@@H]5[C@]34O5)[C@@]32COC(=O)C[C@@H]3O1
NPC173696	ZKSZEJFBGODIJW-YOVYLDAJSA-N	n.a.	n.a.	91434	295.11	-1.284	-0.364	-0.351	7.0	4.0	123.17	4.0	2.0	InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1	ZKSZEJFBGODIJW-YOVYLDAJSA-N	c1ccc(cc1)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC173721	IEFQLTYCECVOLL-WDSKDSINSA-N	n.a.	n.a.	20807051	312.02	-1.522	-0.854	-3.239	7.0	5.0	129.72	9.0	0.0	InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6-/m0/s1	IEFQLTYCECVOLL-WDSKDSINSA-N	C[Se]C[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O
NPC173726	Woorenoside Iii	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate	CHEMBL447277	10462037	662.26	-3.958	1.411	1.336	14.0	5.0	192.06	16.0	4.0	InChI=1S/C33H42O14/c1-17(8-9-34)32(39)45-16-25-26(36)27(37)28(38)33(46-25)44-10-6-7-18-11-20-21(15-35)29(47-30(20)22(12-18)40-2)19-13-23(41-3)31(43-5)24(14-19)42-4/h6-7,11-14,21,25-29,33-38H,1,8-10,15-16H2,2-5H3/b7-6+/t21-,25-,26-,27+,28-,29+,33-/m1/s1	NODYDDIWONUPOD-CTOQLXJKSA-N	C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](OC/C=C/c2cc3[C@@H](CO)[C@H](c4cc(c(c(c4)OC)OC)OC)Oc3c(c2)OC)O1)O)O)O
NPC173727	WCJQPPQZUSDSGI-FUMSLCEUSA-N	n.a.	n.a.	5317214	650.37	-3.517	1.682	2.161	11.0	6.0	183.21	6.0	6.0	InChI=1S/C35H54O11/c1-30(29(43)44-5)10-12-34(28(41)42)13-11-32(3)20(21(34)16-30)6-7-23-31(2)14-19(37)15-35(18-36,24(31)8-9-33(23,32)4)46-27-26(40)25(39)22(38)17-45-27/h6,19,21-27,36-40H,7-18H2,1-5H3,(H,41,42)/t19?,21?,22-,23?,24?,25+,26-,27+,30?,31?,32?,33?,34?,35?/m1/s1	WCJQPPQZUSDSGI-FUMSLCEUSA-N	CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(CC(CO)(C5CCC34C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)C2C1)C(=O)O)C(=O)OC
NPC17374	Malyngamide M	(E,7S)-N-[(E)-3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide	CHEMBL495850	10623415	449.27	-5.226	4.419	6.192	4.0	1.0	49.77	16.0	1.0	InChI=1S/C26H40ClNO3/c1-5-6-7-8-10-15-23(31-4)16-11-9-12-18-25(29)28(3)20-22(19-27)24-17-13-14-21(2)26(24)30/h9,11,13-14,17,19,23,30H,5-8,10,12,15-16,18,20H2,1-4H3/b11-9+,22-19-/t23-/m0/s1	ONLRPLDTZJYMBK-MHZFXPHZSA-N	CCCCCCC[C@@H](C/C=C/CCC(=O)N(C/C(=C/Cl)/c1cccc(c1O)C)C)OC
NPC173744	Sericic Acid	(1S,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL1078651	124214	504.35	-3.764	3.099	3.57	6.0	5.0	118.22	2.0	5.0	InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1	IFIQVSCCFRXSJV-GOVAGAJPSA-N	OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C
NPC173745	SNBUZIGJDMHKER-SXCDPERMSA-N	n.a.	n.a.	5320167	686.33	-4.42	2.024	3.326	12.0	0.0	153.87	14.0	5.0	InChI=1S/C37H50O12/c1-18(2)34(42)49-33-31-32-35(8,17-45-31)28(47-22(6)40)14-29(48-23(7)41)36(32,9)27(16-44-20(4)38)37(33,10)30-19(3)25(24-11-12-43-15-24)13-26(30)46-21(5)39/h11-12,15,18,25-29,31-33H,13-14,16-17H2,1-10H3/t25-,26+,27-,28?,29?,31?,32?,33?,35-,36+,37-/m1/s1	SNBUZIGJDMHKER-SXCDPERMSA-N	CC(C)C(=O)OC1C2C3[C@](C)(CO2)C(CC([C@]3(C)[C@@H](COC(=O)C)[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C)c1ccoc1)OC(=O)C)OC(=O)C
NPC173746	Chavibetol	2-methoxy-5-prop-2-enylphenol	CHEMBL259093	596375	164.08	-2.354	2.494	2.344	2.0	1.0	29.46	3.0	1.0	InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3	NPBVQXIMTZKSBA-UHFFFAOYSA-N	C=CCc1ccc(c(c1)O)OC
NPC173748	WWISPHBAYBECQZ-QWWZWVQMSA-N	n.a.	n.a.	676439	142.07	-0.593	-0.628	-0.758	4.0	2.0	58.2	0.0	1.0	InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4-/m1/s1	WWISPHBAYBECQZ-QWWZWVQMSA-N	C[C@@H]1C(=N[C@H](C)C(=N1)O)O
NPC173750	BECKQSNYULYJHB-FFXCIHCTSA-N	n.a.	n.a.	n.a.	916.12	-1.75	0.262	0.675	26.0	17.0	458.34	3.0	8.0	InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,48-,49-,50+,51+,52+/m0/s1	BECKQSNYULYJHB-FFXCIHCTSA-N	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]1[C@@H]([C@H](CO[C@@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(CC[C@@]32C)C(=O)O)[C@]1(C)CO)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O
NPC173760	FXVHTIGBZHVHOB-DTWKUNHWSA-N	n.a.	n.a.	91753981	152.12	-2.699	3.141	2.818	1.0	0.0	17.07	0.0	1.0	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,8-9,11H,1,4-5H2,2-3H3/t8-,9+/m0/s1	FXVHTIGBZHVHOB-DTWKUNHWSA-N	C=C(C)[C@H]1CC[C@H](C)C=C1O
NPC173776	FVMMOSQBOWPRQW-DMAIFBPDSA-N	n.a.	n.a.	637404	642.26	-3.861	3.196	4.478	11.0	0.0	140.21	11.0	6.0	InChI=1S/C36H38N2O9/c1-21-17-27(44-32(41)24-13-9-15-37-19-24)30(43-22(2)39)35(5)28(45-31(40)23-11-7-6-8-12-23)18-26-29(36(21,35)47-34(26,3)4)46-33(42)25-14-10-16-38-20-25/h6-16,19-21,26-30H,17-18H2,1-5H3/t21-,26-,27+,28+,29-,30+,35-,36-/m1/s1	FVMMOSQBOWPRQW-DMAIFBPDSA-N	C[C@@H]1C[C@@H]([C@@H]([C@@]2(C)[C@H](C[C@@H]3[C@H]([C@]12OC3(C)C)OC(=O)c1cccnc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1cccnc1
NPC17378	FAVZTHXOOBZCOB-UHFFFAOYSA-N	n.a.	n.a.	5315473	220.18	-5.136	4.776	5.287	1.0	1.0	20.23	4.0	1.0	InChI=1S/C15H24O/c1-10(2)6-13-8-12(5)9-14(15(13)16)7-11(3)4/h8-11,16H,6-7H2,1-5H3	FAVZTHXOOBZCOB-UHFFFAOYSA-N	CC(C)Cc1cc(C)cc(CC(C)C)c1O
NPC173780	UZWNKQDKXWBVOC-NRONWCDESA-N	n.a.	n.a.	21579661	434.23	-2.773	0.656	0.806	7.0	5.0	131.36	1.0	5.0	InChI=1S/C24H34O7/c1-22-10-17(25)21(29)20(28)15(22)5-4-14-16(22)9-18(26)23(2)13(7-8-24(14,23)30)12-3-6-19(27)31-11-12/h3,6,11,13-18,20-21,25-26,28-30H,4-5,7-10H2,1-2H3/t13-,14-,15+,16+,17-,18+,20-,21+,22+,23+,24+/m1/s1	UZWNKQDKXWBVOC-NRONWCDESA-N	C[C@]12C[C@H]([C@@H]([C@@H]([C@@H]1CC[C@@H]1[C@@H]2C[C@@H]([C@]2(C)[C@H](CC[C@]12O)c1ccc(=O)oc1)O)O)O)O
NPC173790	GXODJTXLAZYYLH-SUAJRYRMSA-N	n.a.	n.a.	n.a.	506.27	-2.271	0.695	0.589	11.0	7.0	178.53	7.0	3.0	InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-6,11-23,25-31H,7-10H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1	GXODJTXLAZYYLH-SUAJRYRMSA-N	C[C@@H]1C[C@@H](CC(C)(C)[C@H]1C=C[C@@H](C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O
NPC17380	YXSKMJPPIWBXCW-VAWYXSNFSA-N	n.a.	n.a.	102139552	316.2	-3.534	2.66	2.991	3.0	1.0	54.37	6.0	1.0	InChI=1S/C20H28O3/c1-14(2)7-10-17-15(3)8-9-16(13-21)20(17,6)18(22)11-12-19(4,5)23/h7-9,11-13,17,23H,10H2,1-6H3/b12-11+	YXSKMJPPIWBXCW-VAWYXSNFSA-N	CC(=CCC1C(=CC=C(C=O)C1(C)C(=O)/C=C/C(C)(C)O)C)C
NPC173806	CZCUIGLMMGPMLC-UHFFFAOYSA-N	n.a.	n.a.	5317321	274.12	-2.93	3.258	4.88	4.0	4.0	80.92	3.0	2.0	InChI=1S/C16H18O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h6-9,17-18H,3-5H2,1-2H3	CZCUIGLMMGPMLC-UHFFFAOYSA-N	CC(C)CCCC1=CC(=O)c2c(ccc(c2C1=O)O)O
NPC173810	HHBXHTHQIDNQPQ-UHFFFAOYSA-N	n.a.	n.a.	45357570	274.16	-3.723	2.973	3.362	3.0	1.0	46.53	5.0	3.0	InChI=1S/C17H22O3/c18-11-16(14-4-2-1-3-5-14)17(19)20-15-9-12-6-7-13(8-12)10-15/h1-5,12-13,15-16,18H,6-11H2	HHBXHTHQIDNQPQ-UHFFFAOYSA-N	c1ccc(cc1)C(CO)C(=O)OC1CC2CCC(C2)C1
NPC173813	ZIUDAKDLOLDEGU-JPZSZRNLSA-N	n.a.	n.a.	16061225	548.53	-7.369	7.658	11.388	0.0	0.0	0.0	22.0	0.0	InChI=1S/C40H68/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-26,37-40H,13-14,17-18,23-24,27-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+	ZIUDAKDLOLDEGU-JPZSZRNLSA-N	CC(=CCCC(C)CCCC(C)C/C=C/C(=C/C=C\C=C(/C)\C=C\CC(C)CCCC(C)CCC=C(C)C)/C)C
NPC173816	IHMOHRFETWTCGG-CQKATDSESA-N	n.a.	n.a.	n.a.	532.3	-4.523	3.011	3.515	8.0	4.0	121.75	4.0	6.0	InChI=1S/C30H44O8/c1-16-27(33)24(35-4)13-26(37-16)38-23-12-18-5-6-21-20(28(18,2)14-22(23)31)7-9-29(3)19(8-10-30(21,29)34)17-11-25(32)36-15-17/h8,11,16,18,20-24,26-27,31,33-34H,5-7,9-10,12-15H2,1-4H3/t16-,18-,20+,21+,22-,23-,24-,26+,27+,28+,29-,30+/m1/s1	IHMOHRFETWTCGG-CQKATDSESA-N	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]1C[C@H]2CC[C@H]3[C@H](CC[C@]4(C)C(=CC[C@]34O)C3=CC(=O)OC3)[C@@]2(C)C[C@H]1O)OC)O
NPC17383	LWYWRKRUJWVMSP-XIKDVIBVSA-N	n.a.	n.a.	n.a.	514.17	-2.707	-0.423	-0.381	13.0	6.0	201.67	9.0	3.0	InChI=1S/C23H30O13/c1-10-16(27)21(34-11(2)25)20(31)22(33-10)32-9-15-17(28)18(29)19(30)23(36-15)35-14-6-5-12(4-3-7-24)8-13(14)26/h3-8,10,15-23,26-31H,9H2,1-2H3/b4-3+/t10-,15+,16-,17+,18-,19+,20+,21+,22+,23+/m0/s1	LWYWRKRUJWVMSP-XIKDVIBVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](Oc3ccc(/C=C/C=O)cc3O)O2)O)O)O)O1)O)OC(=O)C)O
NPC173833	OJXJQFQBGRICDT-WQYUKGOZSA-N	n.a.	n.a.	n.a.	388.19	-4.335	1.676	2.199	6.0	1.0	89.9	4.0	4.0	InChI=1S/C22H28O6/c1-12-14-6-7-16(24)22(10-14,18(12)27-13(2)23)11-15-17-20(3,19(25)28-15)8-5-9-21(17,4)26/h6-7,14-15,17-18,26H,1,5,8-11H2,2-4H3/t14-,15-,17-,18-,20-,21-,22+/m1/s1	OJXJQFQBGRICDT-WQYUKGOZSA-N	C=C1[C@@H]2C=CC(=O)[C@](C2)(C[C@@H]2[C@@H]3[C@@](C)(CCC[C@@]3(C)O)C(=O)O2)[C@@H]1OC(=O)C
NPC173837	3'-O-Methylquercetin3-O-Alpha-L-Rhamnopyranosyl(1->6)-2''-O-Acetyl-Beta-D-Glucopyranoside	[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate	CHEMBL499959	10032376	666.18	-4.021	0.171	0.799	17.0	8.0	264.5	9.0	5.0	InChI=1S/C30H34O17/c1-10-20(35)23(38)25(40)29(43-10)42-9-18-21(36)24(39)28(44-11(2)31)30(46-18)47-27-22(37)19-15(34)7-13(32)8-17(19)45-26(27)12-4-5-14(33)16(6-12)41-3/h4-8,10,18,20-21,23-25,28-30,32-36,38-40H,9H2,1-3H3/t10-,18+,20-,21+,23+,24-,25+,28+,29+,30-/m0/s1	HVTVSIKZCOWXGV-HWXBTJPQSA-N	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1OC(=O)C)O)O)O
NPC17384	YDHWICPMYRTWHD-DVQNEMAOSA-N	n.a.	n.a.	n.a.	316.12	-1.0	-0.222	-0.26	8.0	5.0	128.84	4.0	2.0	InChI=1S/C30H30O7/c1-11-5-6-16-12(2)28(34)36-26(16)23-17(11)10-19(32)30(23)8-7-15-9-18(31)20-14(4)29(35)37-27(20)21-13(3)25(33)24(30)22(15)21/h15-18,20-21,23,26-27,31H,1-10H2/t15-,16+,17+,18-,20-,21+,23+,26+,27+,30-/m1/s1	YDHWICPMYRTWHD-DVQNEMAOSA-N	C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@@]12CC[C@@H]2C[C@H]([C@H]3C(=C)C(=O)O[C@@H]3[C@H]3C(=C)C(=O)C1=C23)O
NPC173840	HJDHOTUYSIOWTP-ZIAGYGMSSA-N	n.a.	n.a.	n.a.	355.14	-1.855	2.202	1.77	6.0	1.0	60.39	2.0	5.0	InChI=1S/C20H21NO5/c1-21-8-14(22)12-7-16-20(26-9-25-16)18-10-4-5-15(23-2)19(24-3)11(10)6-13(21)17(12)18/h4-5,7,13-14,22H,6,8-9H2,1-3H3/t13-,14-/m1/s1	HJDHOTUYSIOWTP-ZIAGYGMSSA-N	CN1C[C@H](c2cc3c(c4-c5ccc(c(c5C[C@@H]1c24)OC)OC)OCO3)O
NPC173849	YBMQSXBKQSYRTO-UHFFFAOYSA-N	n.a.	n.a.	n.a.	286.23	-5.663	4.738	5.267	1.0	0.0	17.07	7.0	1.0	InChI=1S/C11H12O4/c1-3-9(12)7-4-8-6-14-15-11(8)10(5-7)13-2/h4-5H,3,6H2,1-2H3	YBMQSXBKQSYRTO-UHFFFAOYSA-N	CCC(=O)c1cc2COOc2c(c1)OC
NPC173856	IPQVTOJGNYVQEO-WTEAEMSWSA-N	n.a.	n.a.	53486254	862.2	-4.525	0.989	2.477	20.0	14.0	354.28	9.0	8.0	InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26?,31-,32-,35+,36+,37-,38-,41-,42?/m1/s1	IPQVTOJGNYVQEO-WTEAEMSWSA-N	c1cc2[C@H](c3cc(cc(c3C(=O)c2c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)C(=O)O)C1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC173859	Xanifolia O54	(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol	CHEMBL2058438	16085140	1268.64	-2.457	1.121	1.338	28.0	18.0	456.44	15.0	10.0	InChI=1S/C60H100O28/c1-23-33(63)38(68)45(75)52(82-23)88-47-42(72)37(67)29(21-80-51-44(74)40(70)35(65)27(19-62)84-51)86-54(47)81-22-60-16-15-58(7)24(25(60)17-55(2,3)48(77)49(60)78)9-10-31-57(6)13-12-32(56(4,5)30(57)11-14-59(31,58)8)87-53-46(76)41(71)36(66)28(85-53)20-79-50-43(73)39(69)34(64)26(18-61)83-50/h9,23,25-54,61-78H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54+,57-,58+,59+,60-/m0/s1	AJRRWOVCBHARFJ-AZWHQXFYSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)[C@H]([C@@H]3O)O)CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC173868	VEZIKIAGFYZTCI-YVMONPNESA-N	n.a.	n.a.	1712659	192.08	-2.735	2.575	2.496	3.0	0.0	35.53	4.0	1.0	InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5-	VEZIKIAGFYZTCI-YVMONPNESA-N	COc1ccc(cc1)/C=C\C(=O)OC
NPC173872	HGJXAVROWQLCTP-UHFFFAOYSA-N	n.a.	CHEMBL1970427	250397	954.1	-3.62	0.816	0.921	27.0	14.0	454.16	5.0	8.0	InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)	HGJXAVROWQLCTP-UHFFFAOYSA-N	OC(=O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(c(c4c4c(C(=O)OC2C(OC(=O)c2c5C1C(O)C(=O)Oc5c(c(c2)O)O)C(O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O
NPC173875	25S-Antcin C	(2S,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid	CHEMBL3105010	68150385	470.3	-4.302	3.441	4.303	5.0	1.0	88.51	5.0	4.0	InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21,23,31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18+,19-,20+,21+,23+,28+,29-/m1/s1	TWISSXUWVGIUBP-IRXLFGEOSA-N	C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O
NPC173883	DRLPXFRWJUZTMG-HDGJIVNHSA-N	n.a.	n.a.	n.a.	524.23	-2.668	0.805	0.292	11.0	7.0	178.53	12.0	3.0	InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24-,25+,26+/m1/s1	DRLPXFRWJUZTMG-HDGJIVNHSA-N	COc1cc(ccc1O)C[C@H](CO)[C@@H](Cc1ccc(c(c1)OC)O)CO[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O
NPC173888	FSXAFKCSUNTGFS-ODNRDLGDSA-N	n.a.	n.a.	n.a.	362.25	-4.678	3.703	3.813	4.0	1.0	63.6	3.0	4.0	InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-9-6-17-19(2,3)7-5-8-20(17,4)18(21)16(24)10-15(22)11-21/h15,17-18,25H,5-13H2,1-4H3/t15-,17-,18+,20-,21+,22+/m1/s1	FSXAFKCSUNTGFS-ODNRDLGDSA-N	CC(=O)OC[C@]1(C[C@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3C(=O)C[C@@H]1C2)O
NPC173899	KNUPPNGCEAQRSV-XCPHWCDESA-N	n.a.	n.a.	15101911	472.19	-2.372	-0.318	0.448	11.0	6.0	167.53	8.0	3.0	InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1	KNUPPNGCEAQRSV-XCPHWCDESA-N	C=CCc1ccc(c(c1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)O)O
NPC173915	IICJDWBFZMYHKV-DXOKQCJBSA-N	n.a.	n.a.	n.a.	444.19	-3.918	0.902	0.967	9.0	3.0	119.77	4.0	7.0	InChI=1S/C23H28N2O7/c1-31-18(28)23(30)17(27)20-8-9-22(23)21(10-12-24(16(20)21)11-7-15(20)26)13-5-3-4-6-14(13)25(22)19(29)32-2/h3-6,15-17,26-27,30H,7-12H2,1-2H3/t15-,16-,17-,20-,21+,22+,23+/m0/s1	IICJDWBFZMYHKV-DXOKQCJBSA-N	COC(=O)[C@@]1([C@H]([C@@]23CC[C@]41[C@]1(CCN(CC[C@@H]2O)[C@@H]31)c1ccccc1N4C(=O)OC)O)O
NPC173920	RVNNDZUTDOPWRO-MRVPVSSYSA-O	n.a.	n.a.	13393109	217.15	0.135	0.87	-2.889	5.0	2.0	66.4	7.0	0.0	InChI=1S/C10H20N2O3/c1-5-9(13)11-8(6-10(14)15)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/p+1/t8-/m1/s1	RVNNDZUTDOPWRO-MRVPVSSYSA-O	CCC(=N[C@H](CC(=O)O)C[N+](C)(C)C)O
NPC173921	RVNNDZUTDOPWRO-MRVPVSSYSA-N	n.a.	n.a.	n.a.	216.15	0.094	-2.343	-2.927	5.0	1.0	69.23	7.0	0.0	InChI=1S/C10H20N2O3/c1-5-9(13)11-8(6-10(14)15)7-12(2,3)4/h8H,5-7H2,1-4H3,(H-,11,13,14,15)/t8-/m1/s1	RVNNDZUTDOPWRO-MRVPVSSYSA-N	CCC(=N[C@H](CC(=O)[O-])C[N+](C)(C)C)O
NPC173923	GQQJGWLFWUBFAV-CWSUONMZSA-N	n.a.	n.a.	101362570	558.25	-4.593	2.314	3.825	10.0	0.0	130.87	5.0	6.0	InChI=1S/C30H38O10/c1-15(31)36-20-13-22(33)39-26(3,4)19-12-21(37-16(2)32)29(7)18(28(19,20)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)40-24/h9,11,14,18-21,23-24H,8,10,12-13H2,1-7H3/t18-,19+,20+,21-,23+,24-,27+,28-,29+,30-/m1/s1	GQQJGWLFWUBFAV-CWSUONMZSA-N	CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@H]([C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@]34O5)[C@@]12C)OC(=O)C
NPC173928	HKJOHXSLBNLQHF-OXLNSTONSA-N	n.a.	n.a.	101967102	454.34	-4.583	4.932	5.993	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t21-,22+,23-,24-,27-,28+,29+,30-/m0/s1	HKJOHXSLBNLQHF-OXLNSTONSA-N	CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)[O-])O
NPC173936	MLDVGBARRHTICX-JELAITBFSA-N	n.a.	n.a.	11972342	490.17	-1.698	-0.34	-0.397	13.0	7.0	204.83	7.0	3.0	InChI=1S/C21H30O13/c1-7-10(4-11(30-3)13(8(2)22)14(7)24)33-21-19(29)17(27)16(26)12(34-21)6-32-20-18(28)15(25)9(23)5-31-20/h4,9,12,15-21,23-29H,5-6H2,1-3H3/t9-,12-,15+,16-,17+,18-,19-,20+,21-/m1/s1	MLDVGBARRHTICX-JELAITBFSA-N	Cc1c(cc(c(C(=O)C)c1O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
NPC173949	SXIYYZWCMUFWBW-UHFFFAOYSA-N	n.a.	n.a.	176926	282.29	-6.589	4.161	7.823	1.0	0.0	17.07	17.0	0.0	InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3	SXIYYZWCMUFWBW-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCC=O
NPC17396	BHQMCLZFWRUADA-QGZVFWFLSA-O	n.a.	n.a.	163032	328.19	-0.1	3.321	-0.24	4.0	1.0	38.69	4.0	3.0	InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(24-4)20(22)19(15)17(21)13-14-5-8-16(23-3)9-6-14/h5-10,17H,11-13H2,1-4H3/p+1/t17-/m1/s1	BHQMCLZFWRUADA-QGZVFWFLSA-O	C[N+]1(C)CCc2ccc(c(c2[C@H]1Cc1ccc(cc1)OC)O)OC
NPC173972	RKYYJTTWXWMMIE-NPCVJFMNSA-N	n.a.	n.a.	53231631	716.28	-3.267	2.858	3.393	12.0	1.0	172.71	8.0	7.0	InChI=1S/C40H44O12/c1-9-15(3)35(43)48-23-12-20(29-22(41)11-17(5)26(29)32-27(23)18(6)37(45)51-32)34(42)40(8)14-25-30-21(39(47)50-25)13-24(49-36(44)16(4)10-2)28-19(7)38(46)52-33(28)31(30)40/h9-11,14,18-19,23-24,26-28,31-34,42H,12-13H2,1-8H3/b15-9+,16-10+/t18-,19-,23-,24-,26+,27-,28-,31+,32-,33+,34-,40-/m1/s1	RKYYJTTWXWMMIE-NPCVJFMNSA-N	C/C=C(\C)/C(=O)O[C@@H]1CC(=C2C(=O)C=C(C)[C@@H]2[C@@H]2[C@@H]1[C@@H](C)C(=O)O2)[C@H]([C@]1(C)C=C2C3=C(C[C@H]([C@H]4[C@@H](C)C(=O)O[C@@H]4[C@@H]13)OC(=O)/C(=C/C)/C)C(=O)O2)O
NPC173975	BHLMCOCHAVMHLD-REOHCLBHSA-N	n.a.	n.a.	49866839	137.01	-0.275	-1.453	-2.95	4.0	3.0	80.39	3.0	0.0	InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1	BHLMCOCHAVMHLD-REOHCLBHSA-N	C([C@@H](C(=O)O)N)S=O
NPC173977	KPGXIKDTCNMCAR-UHFFFAOYSA-N	n.a.	n.a.	14503023	470.01	-5.079	-0.277	-0.261	13.0	7.0	236.17	2.0	5.0	InChI=1S/C21H10O13/c22-5-1-3(19(29)30)7(14(26)12(5)24)9-11-10-8-4(20(31)33-18(10)16(28)15(9)27)2-6(23)13(25)17(8)34-21(11)32/h1-2,22-28H,(H,29,30)	KPGXIKDTCNMCAR-UHFFFAOYSA-N	c1c(c(c2c3c4c5c(cc(c(c5oc3=O)O)O)c(=O)oc4c(c2O)O)c(c(c1O)O)O)C(=O)O
NPC173978	1,8-Dihydroxy-3-Methyl-10H-Anthracen-9-One	1,8-dihydroxy-3-methyl-10H-anthracen-9-one	CHEMBL122196	68111	240.08	-3.443	3.13	4.284	3.0	3.0	60.69	0.0	3.0	InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O
NPC173980	4,9-Dihydroxy-Alpha-Lapachone	(4S)-4,9-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione	CHEMBL506049	44575422	274.08	-3.981	2.452	3.661	5.0	3.0	86.99	0.0	3.0	InChI=1S/C15H14O5/c1-15(2)6-9(17)11-12(18)7-4-3-5-8(16)10(7)13(19)14(11)20-15/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1	KGIQEUTUJPXAKQ-VIFPVBQESA-N	O[C@H]1CC(C)(C)OC2=C1C(=O)c1c(C2=O)c(O)ccc1
NPC173991	4-Methylbenzene-1,2-Diamine	4-methylbenzene-1,2-diamine	CHEMBL1319452	10332	122.08	-1.33	0.996	0.74	2.0	4.0	52.04	0.0	1.0	InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3	DGRGLKZMKWPMOH-UHFFFAOYSA-N	Cc1ccc(c(c1)N)N
NPC173996	4,7,7-Trimethylbicyclo[2.2.1]Heptan-3-One	4,7,7-trimethylbicyclo[2.2.1]heptan-3-one	CHEMBL15768	2537	152.12	-2.294	2.179	2.324	1.0	0.0	17.07	0.0	2.0	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3	DSSYKIVIOFKYAU-UHFFFAOYSA-N	O=C1CC2C(C1(C)CC2)(C)C
NPC173997	JHPJOKVLYIDVMB-ODEVMTCCSA-N	n.a.	n.a.	42608061	756.21	-2.731	-0.433	-0.153	20.0	10.0	306.35	12.0	6.0	InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23?,27-,30-,31?/m0/s1	JHPJOKVLYIDVMB-ODEVMTCCSA-N	COc1cc(c(C2C[C@H](CCc3ccc(cc3)O)O[C@@H](C2)c2ccc(cc2)O)c2c1C(=O)CC(c1ccc(cc1)O)O2)O
NPC174006	LCOSCMLXPAQCLQ-UHFFFAOYSA-N	n.a.	n.a.	15095	148.13	-4.395	4.112	4.332	0.0	0.0	0.0	1.0	1.0	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3	LCOSCMLXPAQCLQ-UHFFFAOYSA-N	CC1=CC2C(=C(C)CCCC2(C)C)CC1
NPC174010	MXMPLGVCLCXRPF-ZLDLUXBVSA-N	n.a.	n.a.	n.a.	248.14	-2.253	1.029	1.934	3.0	1.0	54.37	2.0	2.0	InChI=1S/C15H20O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,11,13H,2,4-5,7-8H2,1,3H3,(H,17,18)/t11-,13+,15+/m1/s1	MXMPLGVCLCXRPF-ZLDLUXBVSA-N	CC1=CC(=O)C[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O
NPC174012	BSXTWYDVYNXVHH-BTWHZWODSA-N	n.a.	n.a.	6439807	244.15	-3.591	3.304	3.013	2.0	1.0	29.46	0.0	2.0	InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6-,13-5-	BSXTWYDVYNXVHH-BTWHZWODSA-N	C/C/1=C/Cc2cc(ccc2O)OC/C(=C\CC1)/C
NPC174018	GGDFIZOYFMCDQU-AVGDRFFJSA-N	n.a.	n.a.	5320371	442.38	-5.178	4.599	6.075	2.0	1.0	37.3	0.0	5.0	InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21?,22?,23+,24-,26+,27-,28-,29?,30+/m0/s1	GGDFIZOYFMCDQU-AVGDRFFJSA-N	C[C@H]1C(=O)CCC2[C@]1(C)CCC1[C@@]2(C)CCC2(C)[C@@H]3CC(C)(C)CC[C@]3(C)[C@H](C[C@]12C)O
NPC174020	(S)-2-Hydroxy-3-(1H-Imidazol-4-Yl)Propanoic Acid	(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid	CHEMBL3251663	440129	156.05	0.02	-1.915	-1.237	5.0	3.0	86.21	3.0	1.0	InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1	ACZFBYCNAVEFLC-YFKPBYRVSA-N	O[C@H](C(=O)O)Cc1cnc[nH]1
NPC174042	HBFRBCZKKTVLPR-HSUQEJLWSA-N	n.a.	n.a.	10161347	454.27	-5.045	4.57	4.868	5.0	0.0	72.97	2.0	6.0	InChI=1S/C28H38O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h8-9,16-21,23-24,30H,6-7,10-13H2,1-5H3/t16?,17-,18+,19-,20-,21?,23-,24+,26+,27-,28+/m0/s1	HBFRBCZKKTVLPR-HSUQEJLWSA-N	CC1=C(C)C(=O)OC(C1)C(C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4[C@@]5([C@H](C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)O)O4
NPC174046	QMKPCZNFLUQTJZ-OHNIZJCCSA-N	n.a.	n.a.	n.a.	428.4	-6.885	6.332	7.894	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H52O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30-/m1/s1	QMKPCZNFLUQTJZ-OHNIZJCCSA-N	C[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2[C@H]1C
NPC174049	Imerubrine	n.a.	CHEMBL155844	n.a.	309.1	-4.227	2.823	2.844	5.0	1.0	60.81	3.0	4.0	InChI=1S/C18H15NO4/c1-21-16-11-6-7-19-15-12-8-9(20)4-5-10(12)14(13(11)15)17(22-2)18(16)23-3/h4-8,20H,1-3H3	NEVBZBLAKXUEPJ-UHFFFAOYSA-N	COc1c2c3c(c4c2ccc(c4)O)nccc3c(c1OC)OC
NPC174052	YBZZSZQZDODUAA-FOKCRSMRSA-N	n.a.	n.a.	101600017	518.32	-4.833	3.858	4.546	7.0	3.0	101.52	4.0	6.0	InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19+,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1	YBZZSZQZDODUAA-FOKCRSMRSA-N	C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)OC)O
NPC174056	SNXLRGKKELEIRO-SRBNXTJBSA-N	n.a.	n.a.	n.a.	494.32	-3.183	0.637	2.027	7.0	6.0	138.45	5.0	4.0	InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)22-7-8-28(35)17-11-18(29)16-10-19(30)20(31)12-25(16,4)24(17)21(32)13-26(22,28)5/h11,14-16,19-24,30-35H,7-10,12-13H2,1-6H3/t15-,16+,19-,20+,21-,22+,23-,24-,25+,26-,27-,28-/m1/s1	SNXLRGKKELEIRO-SRBNXTJBSA-N	CC(C)[C@H](C)C[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3[C@@H](C[C@]12C)O)O)O)O)O)O
NPC17406	CJDRUOGAGYHKKD-JZQIZOIBSA-N	n.a.	n.a.	6325415	326.2	-3.345	2.711	2.575	4.0	2.0	46.94	1.0	7.0	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11+,14+,15+,16?,17+,18-,19+,20-/m1/s1	CJDRUOGAGYHKKD-JZQIZOIBSA-N	CC[C@@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@H]1O)c1ccccc1N4C
NPC174065	QPNKYNYIKKVVQB-RCJVZNENSA-N	n.a.	n.a.	21573658	309.16	-1.996	1.32	1.193	6.0	1.0	76.07	0.0	3.0	InChI=1S/C16H23NO5/c1-9-10(2)16(3,20)15(19)21-8-11-4-6-17-7-5-12(13(11)17)22-14(9)18/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16-/m1/s1	QPNKYNYIKKVVQB-RCJVZNENSA-N	C[C@@H]1[C@H](C)[C@](C)(C(=O)OCC2=CCN3CC[C@H]([C@@H]23)OC1=O)O
NPC17408	Ar-Turmerone	2-methyl-6-(4-methylphenyl)hept-2-en-4-one	CHEMBL506948	558221	216.15	-4.617	3.748	4.11	1.0	0.0	17.07	4.0	1.0	InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3	NAAJVHHFAXWBOK-UHFFFAOYSA-N	CC(=CC(=O)CC(C)c1ccc(C)cc1)C
NPC174086	3-[(2S)-5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3,4-Dihydro-2H-Chromen-8-Yl]-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One	3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	CHEMBL1433872	13941113	526.13	-4.77	2.93	5.229	9.0	6.0	160.82	3.0	6.0	InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-22(36)26(30(19)38-23)27-28(37)25-21(35)11-18(33)12-24(25)39-29(27)15-3-7-17(32)8-4-15/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1	KBUYUAWZPKKJRC-QHCPKHFHSA-N	Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
NPC174089	JYCHXTVTDKYQOM-YDKFGTHVSA-N	n.a.	n.a.	n.a.	428.16	-3.019	1.41	1.857	7.0	4.0	116.45	6.0	3.0	InChI=1S/C21H29ClO7/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,23-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21-/m1/s1	JYCHXTVTDKYQOM-YDKFGTHVSA-N	Cc1cc2C[C@](C)(CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C(=O)c2c(C)c1CCCl
NPC174092	GYHMHLLTYRDKBW-ZKUMPSDHSA-N	n.a.	n.a.	n.a.	744.31	-4.338	2.736	4.147	12.0	2.0	171.96	14.0	5.0	InChI=1S/C42H48O12/c1-23-30(46)21-32(50-25(3)43)41(8)35(23)37(51-26(4)44)42(40(6,7)49)22-31(53-33(47)20-19-28-15-11-9-12-16-28)24(2)34(42)36(38(41)52-27(5)45)54-39(48)29-17-13-10-14-18-29/h9-20,30-32,35-38,46,49H,1,21-22H2,2-8H3/t30-,31-,32-,35-,36+,37-,38-,41+,42-/m0/s1	GYHMHLLTYRDKBW-ZKUMPSDHSA-N	C=C1[C@H](C[C@@H]([C@]2(C)[C@@H]1[C@@H]([C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C=Cc1ccccc1)C(C)(C)O)OC(=O)C)OC(=O)C)O
NPC174096	(3S)-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-Ol	4-[(3S)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol	CHEMBL1269940	49831805	316.17	-3.149	3.33	3.235	4.0	4.0	80.92	8.0	2.0	InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m0/s1	SENGGJLGUFGNIH-INIZCTEOSA-N	O[C@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O
NPC174097	AUAYBDNKDWXWEX-CMIOBCHKSA-N	n.a.	n.a.	102161310	210.13	-2.255	0.237	1.175	3.0	1.0	54.37	5.0	1.0	InChI=1S/C12H18O3/c1-2-3-4-5-9-6-11(13)7-10(9)8-12(14)15/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1	AUAYBDNKDWXWEX-CMIOBCHKSA-N	CC/C=C\C[C@H]1CC(=O)C[C@H]1CC(=O)O
NPC174098	AMRCFELIZUVBKY-APYUJPLLSA-N	n.a.	n.a.	6440661	618.39	-4.382	5.456	6.965	6.0	3.0	104.06	6.0	6.0	InChI=1S/C39H54O6/c1-24-15-20-38(23-45-32(42)14-9-26-7-10-27(40)11-8-26)21-22-39(34(43)44)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9-/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39-/m1/s1	AMRCFELIZUVBKY-APYUJPLLSA-N	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@H]1C)C(=O)O)COC(=O)/C=C\c1ccc(cc1)O
NPC174099	Bis(2-Methoxyethyl) Benzene-1,2-Dicarboxylate	bis(2-methoxyethyl) benzene-1,2-dicarboxylate	CHEMBL1302251	8344	282.11	-2.04	1.304	1.152	6.0	0.0	71.06	10.0	1.0	InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3	HSUIVCLOAAJSRE-UHFFFAOYSA-N	COCCOC(=O)c1ccccc1C(=O)OCCOC
NPC174114	7-Methylpurin-6-Amine	7-methylpurin-6-amine	CHEMBL449346	71593	149.07	-2.049	-0.819	-1.952	5.0	2.0	70.35	0.0	2.0	InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)	HCGHYQLFMPXSDU-UHFFFAOYSA-N	Cn1cnc2c1c(N)ncn2
NPC174117	(22R,25S)-22,26-Epiminocholest-3Beta-Ol-6-One	(3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one	CHEMBL498462	11304576	415.35	-4.274	4.708	4.616	3.0	2.0	49.33	2.0	5.0	InChI=1S/C27H45NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23+,24+,26+,27+/m0/s1	UUCQCKZTFQEWEI-IVJVQQFWSA-N	C[C@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O)NC1
NPC17412	JIWNHMGTDGWOEF-OQHNQDISSA-N	n.a.	n.a.	11813924	238.19	-3.345	3.973	4.025	2.0	2.0	40.46	1.0	3.0	InChI=1S/C28H24O14/c29-9-19-23(37)24(38)27(42-28(39)11-5-16(34)22(36)17(35)6-11)26(41-19)21-14(32)7-13(31)20-15(33)8-18(40-25(20)21)10-1-3-12(30)4-2-10/h1-8,19,23-24,26-27,29-32,34-38H,9H2/t19-,23-,24+,26+,27-/m1/s1	JIWNHMGTDGWOEF-OQHNQDISSA-N	c1cc(ccc1c1cc(=O)c2c(cc(c(c2o1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O
NPC174122	Rubiyunnanin C	n.a.	CHEMBL1288982	50915211	828.37	-3.721	1.576	1.359	17.0	4.0	213.22	7.0	6.0	InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(51)59-7)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)50)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34,50H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)/t24-,25+,31+,32+,33+,34+/m1/s1	LGZQUONMJBBEDW-DETZFJOKSA-N	COC(=O)CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2Cc3ccc(c(c3)Oc3ccc(C[C@@H](C(=O)N2C)N(C(=O)[C@@H](N=C([C@@H](N(C1=O)C)Cc1ccc(cc1)OC)O)C)C)cc3)O
NPC174125	UGRZHFFMGZAMRB-YLSLUHEVSA-N	n.a.	n.a.	102597495	262.12	-3.902	2.496	3.438	4.0	1.0	63.6	1.0	3.0	InChI=1S/C15H18O4/c1-7(12(16)17)8-5-11-14(2,3)9-6-10(9)15(11,4)19-13(8)18/h5,9-10H,6H2,1-4H3,(H,16,17)/p-1/b8-7+/t9-,10+,15+/m1/s1	UGRZHFFMGZAMRB-YLSLUHEVSA-N	C/C(=C\1/C=C2C(C)(C)[C@@H]3C[C@@H]3[C@]2(C)OC1=O)/C(=O)[O-]
NPC174140	Gemin A	n.a.	CHEMBL449414	44575173	1840.18	-4.93	1.435	3.927	50.0	29.0	843.22	14.0	16.0	InChI=1S/C82H56O50/c83-26-1-16(2-27(84)47(26)95)73(112)127-69-67-39(14-120-65-19-7-31(88)50(98)57(105)41(19)42-20(66(65)125-67)8-32(89)51(99)58(42)106)123-81(71(69)129-74(113)17-3-28(85)48(96)29(86)4-17)131-75(114)18-5-30(87)49(97)38(6-18)122-64-25(13-37(94)56(104)63(64)111)80(119)132-82-72-70(128-78(117)23-11-35(92)54(102)61(109)45(23)46-24(79(118)130-72)12-36(93)55(103)62(46)110)68-40(124-82)15-121-76(115)21-9-33(90)52(100)59(107)43(21)44-22(77(116)126-68)10-34(91)53(101)60(44)108/h1-13,39-40,67-72,81-111H,14-15H2/t39-,40-,67-,68-,69+,70+,71-,72-,81-,82+/m1/s1	NYVCMROWMXMBDJ-KGLDGZCVSA-N	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@@H](COc3c4cc(c(c(c4c4c(cc(c(c4O)O)O)c3O2)O)O)O)O[C@@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)O)O
NPC174144	WCEIQUQVIOGRBF-NMAMFNKQSA-N	n.a.	n.a.	n.a.	204.19	-6.257	5.179	5.244	0.0	0.0	0.0	0.0	5.0	InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12+,14+,15+/m0/s1	WCEIQUQVIOGRBF-NMAMFNKQSA-N	CC1(C)CCC[C@]2(C)[C@H]3C[C@@H]4[C@H]([C@@H]13)[C@]24C
NPC174146	GEQVLVSQKTUBFK-GWWBTZNMSA-N	n.a.	n.a.	102411283	411.08	-1.127	-0.962	-2.525	16.0	11.0	265.65	5.0	3.0	InChI=1S/C10H17N7O9S/c11-5-14-4-3(1-26-7(18)16-27(23,24)25)13-6(12)17-2-8(19,20)10(21,22)9(4,17)15-5/h3-4,19-22H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,23,24,25)/t3-,4-,9-/m0/s1	GEQVLVSQKTUBFK-GWWBTZNMSA-N	C([C@H]1[C@H]2[C@]3(C(C(CN3C(=N)N1)(O)O)(O)O)NC(=N)N2)OC(=NS(=O)(=O)O)O
NPC174157	JKHOKDQOWHTGNU-REXJZNOJSA-N	n.a.	n.a.	102036274	484.1	-4.388	0.315	0.83	11.0	4.0	169.03	5.0	5.0	InChI=1S/C24H20O11/c25-10-18-21(28)22(29)23(30)24(35-18)34-16-7-12-3-6-20(27)33-15(12)9-17(16)31-13-4-1-11-2-5-19(26)32-14(11)8-13/h1-9,18,21-25,28-30H,10H2/t18-,21-,22+,23-,24-/m1/s1	JKHOKDQOWHTGNU-REXJZNOJSA-N	c1cc(cc2c1ccc(=O)o2)Oc1cc2c(ccc(=O)o2)cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC174161	UTROHFPONJQOAG-ZIAGYGMSSA-N	n.a.	n.a.	11243273	291.15	-2.652	1.645	2.418	5.0	0.0	55.84	4.0	2.0	InChI=1S/C16H21NO4/c1-10(2)14-16(19)21-13(15(18)17(14)3)9-11-5-7-12(20-4)8-6-11/h5-8,10,13-14H,9H2,1-4H3/t13-,14-/m1/s1	UTROHFPONJQOAG-ZIAGYGMSSA-N	CC(C)[C@@H]1C(=O)O[C@H](Cc2ccc(cc2)OC)C(=O)N1C
NPC174167	Pristimerin	methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate	CHEMBL54804	159516	464.29	-4.955	3.781	5.65	4.0	2.0	66.76	2.0	5.0	InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1	JFACETXYABVHFD-WXPPGMDDSA-N	COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C
NPC174171	XHGCEYVOGZHRLW-UHFFFAOYSA-N	n.a.	n.a.	3084559	396.43	-7.246	4.866	11.028	1.0	1.0	20.23	24.0	0.0	InChI=1S/C27H56O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3	XHGCEYVOGZHRLW-UHFFFAOYSA-N	CCCCCCCCCCCCCC(CCCCCCCCCCCCC)O
NPC174177	MUAWJMQXPARDMP-DNXXSLJZSA-N	n.a.	n.a.	n.a.	1104.09	-3.556	1.496	2.177	31.0	18.0	531.17	6.0	9.0	InChI=1S/C48H32O31/c49-15-1-9(2-21(27(15)55)74-38-14(42(66)67)7-20(54)32(60)37(38)65)43(68)79-48-41-40(77-46(71)12-5-18(52)30(58)35(63)25(12)26-13(47(72)78-41)6-19(53)31(59)36(26)64)39-22(75-48)8-73-44(69)10-3-16(50)28(56)33(61)23(10)24-11(45(70)76-39)4-17(51)29(57)34(24)62/h1-7,22,39-41,48-65H,8H2,(H,66,67)/t22-,39-,40+,41-,48-/m1/s1	MUAWJMQXPARDMP-DNXXSLJZSA-N	c1c(cc(c(c1O)O)Oc1c(cc(c(c1O)O)O)C(=O)O)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c4c(cc(c(c4O)O)O)C(=O)O3)O)O)O)O1)OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O
NPC174186	FHRBTEWHQTUUPP-IKJJWJCCSA-N	n.a.	n.a.	n.a.	720.39	-4.159	2.412	4.028	15.0	4.0	213.81	25.0	2.0	InChI=1S/C35H60O15/c1-8-12-13-14-15-16-25(38)46-28-27(47-32(42)21(6)10-3)24(18-44-31(41)20(5)9-2)45-34(29(28)48-33(43)22(7)11-4)50-35(19-37)30(40)26(39)23(17-36)49-35/h20-24,26-30,34,36-37,39-40H,8-19H2,1-7H3/t20-,21-,22-,23-,24-,26-,27-,28+,29-,30+,34-,35+/m1/s1	FHRBTEWHQTUUPP-IKJJWJCCSA-N	CCCCCCCC(=O)O[C@H]1[C@@H]([C@@H](COC(=O)[C@H](C)CC)O[C@@H]([C@@H]1OC(=O)[C@H](C)CC)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)[C@H](C)CC
NPC174191	(2S,3R,3As,6S,7Ar)-5-Allyl-2-Benzo[1,3]Dioxol-5-Yl-3A,7A-Dimethoxy-3-Methyl-2,3,3A,6,7,7A-Hexahydro-Benzofuran-6-Ol	(2S,3R,3aS,6S,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-6-ol	CHEMBL41463	10022290	374.17	-4.192	2.94	3.219	6.0	1.0	66.38	5.0	4.0	InChI=1S/C21H26O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,16,19,22H,1,6,11-12H2,2-4H3/t13-,16+,19+,20+,21-/m1/s1	MIFKVSCIPCYASV-JXCXWWAUSA-N	C=CCC1=C[C@@]2([C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@@]2(C[C@@H]1O)OC)OC
NPC174197	XICBWSPITIUHPJ-NIGGFQRISA-N	n.a.	n.a.	102271941	1352.66	-3.12	0.934	1.564	30.0	17.0	471.74	17.0	11.0	InChI=1S/C64H104O30/c1-25-36(69)41(74)46(79)53(85-25)91-49-31(21-66)88-52(48(81)44(49)77)84-23-32-40(73)43(76)51(93-55-45(78)39(72)30(20-65)87-55)57(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-67)33(60)11-14-63(34,8)62(27,7)16-18-64)90-56-50(38(71)29(68)22-83-56)92-54-47(80)42(75)37(70)26(2)86-54/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1	XICBWSPITIUHPJ-NIGGFQRISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O)O
NPC1742	YFBGSHHKHHCVDI-UHFFFAOYSA-N	n.a.	n.a.	536145	116.08	0.583	-0.144	0.169	2.0	0.0	26.3	4.0	0.0	InChI=1S/C6H12O2/c1-3-8-5-4-6(2)7/h3-5H2,1-2H3	YFBGSHHKHHCVDI-UHFFFAOYSA-N	CCOCCC(=O)C
NPC174200	XIWJSLJOQFQKRN-UHFFFAOYSA-N	n.a.	n.a.	5318970	394.13	-5.233	2.942	2.62	7.0	0.0	66.23	3.0	5.0	InChI=1S/C22H20NO6/c1-12-19-13(4-5-16-21(19)29-11-26-16)6-7-23(2)20(12)14-8-17-18(28-10-27-17)9-15(14)22(24)25-3/h4-5,8-9H,1,6-7,10-11H2,2-3H3/q+1	XIWJSLJOQFQKRN-UHFFFAOYSA-N	C=C1c2c(ccc3c2OCO3)CC[N+](=C1c1cc2c(cc1C(=O)OC)OCO2)C
NPC174205	DHNJMOPCFKWKNM-LRESDBCGSA-N	n.a.	n.a.	n.a.	458.38	-5.545	4.476	5.336	3.0	2.0	57.53	1.0	5.0	InChI=1S/C30H50O3/c1-19-20(32)8-9-22-27(5)13-14-29(7)23-17-25(2,3)10-11-26(23,4)12-15-30(29,18-31)24(27)21(33)16-28(19,22)6/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22+,23+,24-,26+,27-,28+,29-,30-/m0/s1	DHNJMOPCFKWKNM-LRESDBCGSA-N	C[C@H]1C(=O)CC[C@@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(CO)[C@H]3[C@@H](C[C@]12C)O
NPC174213	SGNBVLSWZMBQTH-FEGPEKPQSA-N	n.a.	n.a.	6428659	400.37	-7.022	6.141	7.371	1.0	1.0	20.23	5.0	4.0	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1	SGNBVLSWZMBQTH-FEGPEKPQSA-N	CC(C)C(C)CCC(C)C1CCC2C3CC=C4C[C@H](CCC4(C)C3CCC12C)O
NPC174224	IXUSCHCZPPDBLM-KCYZZUKISA-N	n.a.	n.a.	n.a.	292.17	-2.884	1.771	2.675	4.0	1.0	63.6	4.0	2.0	InChI=1S/C17H24O4/c1-10-6-5-7-17(4)9-15(21-12(3)18)13(8-14(10)17)11(2)16(19)20/h13-15H,1-2,5-9H2,3-4H3,(H,19,20)/t13-,14-,15-,17-/m1/s1	IXUSCHCZPPDBLM-KCYZZUKISA-N	C=C1CCC[C@]2(C)C[C@H]([C@H](C[C@H]12)C(=C)C(=O)O)OC(=O)C
NPC174237	HIZNXZVTIKIPSM-JWTROTHCSA-N	n.a.	n.a.	6325606	988.49	-2.322	0.673	0.198	21.0	13.0	352.51	11.0	8.0	InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,44+,45+,46+,47?,48-/m0/s1	HIZNXZVTIKIPSM-JWTROTHCSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H]([C@@H](C(C)([C@@H]5CC[C@@]34C)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O3)O)O)O)O)O)[C@@H]2C1)C(=O)O
NPC174246	Isoleucine	(2S,3S)-2-amino-3-methylpentanoic acid	CHEMBL1233584	6306;7043901	131.09	-0.87	0.125	-1.726	3.0	3.0	63.32	3.0	0.0	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1	AGPKZVBTJJNPAG-WHFBIAKZSA-N	CC[C@H](C)[C@@H](C(=O)O)N
NPC174249	BVHIKUCXNBQDEM-UHFFFAOYSA-N	n.a.	n.a.	586733	376.15	-2.63	1.743	1.152	7.0	4.0	108.61	6.0	3.0	InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3	BVHIKUCXNBQDEM-UHFFFAOYSA-N	COc1cc(ccc1O)CC1(COC(c2ccc(c(c2)OC)O)C1CO)O
NPC17425	GVJHHUAWPYXKBD-SYZUXVNWSA-N	n.a.	n.a.	1742129	430.38	-6.204	6.299	9.688	2.0	1.0	29.46	12.0	2.0	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1	GVJHHUAWPYXKBD-SYZUXVNWSA-N	CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(c(C)c(C)c2O1)O
NPC174265	XJQHWTGJGLNYLT-WDDAUBDHSA-N	n.a.	n.a.	n.a.	484.32	-4.587	4.15	4.742	5.0	1.0	80.67	3.0	5.0	InChI=1S/C30H44O5/c1-18-19-9-12-29(5)23(27(19,3)11-10-22(18)31)8-7-20-21-17-26(2,25(34)35-6)13-15-30(21,24(32)33)16-14-28(20,29)4/h7,18-19,21,23H,8-17H2,1-6H3,(H,32,33)/p-1/t18-,19+,21+,23-,26+,27+,28-,29-,30+/m1/s1	XJQHWTGJGLNYLT-WDDAUBDHSA-N	C[C@@H]1[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CC[C@@]5(CC[C@@]34C)C(=O)[O-])C(=O)OC)[C@@]2(C)CCC1=O
NPC174285	CWOFGGNDZOPNFG-GXFFZTMASA-N	n.a.	n.a.	25755223	226.16	-1.624	1.254	1.332	3.0	2.0	57.53	3.0	1.0	InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13+/m0/s1	CWOFGGNDZOPNFG-GXFFZTMASA-N	CC1=CC(=O)CC(C)(C)[C@]1(CC[C@H](C)O)O
NPC174286	BIOPMYGYFZQVTC-RFKCQQNWSA-N	n.a.	n.a.	n.a.	334.25	-4.833	3.764	4.272	3.0	1.0	46.53	5.0	2.0	InChI=1S/C21H34O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h10,13-14,16-17,23H,7-9,11-12H2,1-6H3/b15-14+/t16-,17-,20+,21-/m1/s1	BIOPMYGYFZQVTC-RFKCQQNWSA-N	C/C(=C\C(=O)OC)/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2C=C[C@@]1(C)O
NPC174298	HUIYHYRPRGTYKA-LPKNQZSOSA-N	n.a.	n.a.	n.a.	486.21	-3.44	-0.309	0.064	11.0	5.0	167.67	6.0	5.0	InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	HUIYHYRPRGTYKA-LPKNQZSOSA-N	CC1=C[C@@H]2[C@@](CC1)(COC(=O)C)[C@@]1(C)[C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC174304	Glutathione	(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid	CHEMBL1543	124886;25246407	307.08	-1.235	-1.649	-3.447	9.0	6.0	158.82	11.0	0.0	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1	RWSXRVCMGQZWBV-WDSKDSINSA-N	C(CC(=N[C@@H](CS)C(=NCC(=O)O)O)O)[C@@H](C(=O)O)N
NPC174314	Cinnamodial	[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate	CHEMBL373458	442354	308.16	-3.476	2.151	2.294	5.0	1.0	80.67	4.0	2.0	InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1	UKLMEFSRPRDOLD-YQFWSFKMSA-N	CC(=O)O[C@@H]1C=C(C=O)[C@](C=O)([C@@]2(C)CCCC(C)(C)[C@H]12)O
NPC174316	WQZLUKNOWXXMFL-UHFFFAOYSA-N	n.a.	n.a.	54445199	369.68	-5.217	2.388	3.018	1.0	0.0	17.07	2.0	0.0	InChI=1S/C3H2Br4O/c4-1-2(8)3(5,6)7/h1H2	WQZLUKNOWXXMFL-UHFFFAOYSA-N	C(C(=O)C(Br)(Br)Br)Br
NPC174318	AFYIWKNGSIYXCQ-NABKBDOTSA-N	n.a.	n.a.	n.a.	778.23	-2.544	-0.109	0.573	19.0	8.0	286.89	13.0	6.0	InChI=1S/C36H42O19/c1-15(50-23(39)8-5-16-3-6-17(7-4-16)51-34-29(44)27(42)25(40)21(12-37)52-34)19-11-36(55-32(19)47)10-9-18-20(31(46)48-2)14-49-33(24(18)36)54-35-30(45)28(43)26(41)22(13-38)53-35/h3-11,14-15,18,21-22,24-30,33-35,37-38,40-45H,12-13H2,1-2H3/t15-,18+,21+,22+,24+,25+,26+,27-,28-,29+,30+,33+,34+,35-,36+/m0/s1	AFYIWKNGSIYXCQ-NABKBDOTSA-N	C[C@@H](C1=C[C@@]2(C=C[C@@H]3C(=CO[C@@H]([C@H]23)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(=O)OC)OC1=O)OC(=O)C=Cc1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC17432	2-Carbomethoxy-3-Prenyl-1,4-Naphthohydroquinone-1,4-Di-O-Beta-Glucoside	methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate	CHEMBL510252	10031663	610.23	-2.614	0.216	1.111	14.0	8.0	225.06	10.0	4.0	InChI=1S/C29H38O14/c1-12(2)8-9-15-18(27(38)39-3)26(43-29-24(37)22(35)20(33)17(11-31)41-29)14-7-5-4-6-13(14)25(15)42-28-23(36)21(34)19(32)16(10-30)40-28/h4-8,16-17,19-24,28-37H,9-11H2,1-3H3/t16-,17-,19-,20-,21+,22+,23-,24-,28+,29+/m1/s1	OZDABLANSWPSGY-GIQZDESDSA-N	CC(=CCc1c(c(c2ccccc2c1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC)C
NPC174321	KDKROYXEHCYLJQ-DWAYRYCKSA-N	n.a.	n.a.	46173836	432.32	-4.676	4.165	4.825	4.0	2.0	58.92	0.0	6.0	InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10?,11?,12+,16-,18?,19?,20+/m0/s1	KDKROYXEHCYLJQ-DWAYRYCKSA-N	C[C@H]1[C@H]2[C@H](C(C34[C@H]5[C@@H]([C@@H](C(C)(C)C)C63C(C(=O)O[C@H]6O[C@@]24C(=O)O5)O)O)O)OC1=O
NPC174328	OVWCEEHSQZFLKJ-FDMWOBLASA-N	n.a.	n.a.	11968577	450.23	-2.387	1.039	2.357	8.0	1.0	116.2	6.0	2.0	InChI=1S/C41H70O14/c1-21(2)8-7-14-41(51,55-36-34(50)32(48)30(46)25(19-43)53-36)23-11-15-38(5)22(23)9-10-27-39(38,6)16-12-26-37(3,4)28(13-17-40(26,27)20-44)54-35-33(49)31(47)29(45)24(18-42)52-35/h8,22-36,42-51H,7,9-20H2,1-6H3/t22?,23?,24-,25-,26?,27?,28?,29-,30-,31+,32+,33-,34-,35+,36+,38?,39?,40?,41?/m1/s1	OVWCEEHSQZFLKJ-FDMWOBLASA-N	CC(=CCCC(C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C(CCC12CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C
NPC174336	Avicin D	[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL508651	44566777	2081.98	-1.659	0.651	1.561	47.0	25.0	731.97	39.0	13.0	InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1	HKEDBKXRDHFCFB-LUAQNYIXSA-N	OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@](C=C)(O)C)/CO)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2N=C(O)C)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO
NPC174342	Wightionolide	4-[2-[(1R,2S,4aS,8aS)-2,5,5-tris(hydroxymethyl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one	CHEMBL2269920	76326826	352.22	-2.186	2.368	1.939	5.0	4.0	94.06	6.0	3.0	InChI=1S/C20H32O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,15-17,21-23H,2-6,8-13H2,1H3/t15-,16-,17+,19+/m1/s1	ISJXTDPNEXILTC-VXNCWWDNSA-N	OC[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CCCC2(CO)CO
NPC174347	CYGIJEJDYJOUAN-FAWCACSYSA-N	n.a.	n.a.	3033957	482.12	-3.521	1.717	2.244	10.0	5.0	166.89	3.0	7.0	InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22?,23-,25-/m1/s1	CYGIJEJDYJOUAN-FAWCACSYSA-N	COc1cc(ccc1O)[C@H]1[C@H]2C=C([C@H]3[C@@H]1CO[C@]3(C2=O)O)[C@@H]1C(C(=O)c2c(cc(cc2O1)O)O)O
NPC174353	RWIFVESHBHTZEM-UHFFFAOYSA-N	n.a.	n.a.	549664	130.14	-1.941	2.48	2.509	1.0	1.0	20.23	4.0	0.0	InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3	RWIFVESHBHTZEM-UHFFFAOYSA-N	CCC(CCO)C(C)C
NPC174356	DSCFFEYYQKSRSV-WYANEKAJSA-N	n.a.	n.a.	440079	310.13	-2.61	2.333	2.437	5.0	3.0	75.79	2.0	4.0	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m0/s1	DSCFFEYYQKSRSV-WYANEKAJSA-N	COC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O
NPC174362	QNAJDMGVFWNPDH-ISJXMTRFSA-N	n.a.	n.a.	n.a.	238.19	-3.161	2.646	2.888	2.0	2.0	40.46	7.0	0.0	InChI=1S/C15H26O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-8+/t14-,15-/m1/s1	QNAJDMGVFWNPDH-ISJXMTRFSA-N	C=C[C@](C)(CC/C=C(\C)/[C@@H](CC=C(C)C)O)O
NPC174365	UHKQQAVHSXDUBK-TWGQIWQCSA-N	n.a.	n.a.	n.a.	206.04	-2.6	2.766	2.363	2.0	0.0	30.21	2.0	1.0	InChI=1S/C11H10O2S/c1-9(14-2)5-3-6-10-7-4-8-11(12)13-10/h4,6-8H,1-2H3/b9-6-	UHKQQAVHSXDUBK-TWGQIWQCSA-N	CC(=C=C=Cc1cccc(=O)o1)SC
NPC174367	IEDTUGIKHMRUCE-LEUIUVPSSA-N	n.a.	CHEMBL506715	10818749	734.35	-3.45	1.009	1.987	14.0	7.0	233.65	11.0	6.0	InChI=1S/C38H54O14/c1-17(2)11-19(42)12-20-28-23(50-32(20)47)14-38(16-40)21-7-8-25-35(4,22(21)13-26(43)37(28,38)6)10-9-27(49-18(3)41)36(25,5)34(48)52-33-31(46)30(45)29(44)24(15-39)51-33/h7,11,20,22-31,33,39-40,43-46H,8-10,12-16H2,1-6H3/t20-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31-,33+,35-,36+,37+,38+/m1/s1	IEDTUGIKHMRUCE-LEUIUVPSSA-N	CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3(CO)C4=CC[C@@H]5[C@](C)(CC[C@H]([C@@]5(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)OC(=O)C)[C@H]4C[C@@H]([C@@]23C)O)OC1=O)C
NPC174368	Valeric Acid	pentanoic acid	CHEMBL268736	7991	102.07	-0.623	0.978	1.354	2.0	1.0	37.3	3.0	0.0	InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	CCCCC(=O)O
NPC17437	Ervadivaricatine B	n.a.	CHEMBL376477	44418786	706.41	-4.991	5.487	6.875	9.0	2.0	99.89	8.0	10.0	InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25-,28-,31+,35-,37?,40+,43-/m1/s1	YBBXESOBDXAWTH-LNMIZDNBSA-N	CC[C@@H]1CN(C)[C@H]2C([C@@H]1C[C@@H](c1cc3[nH]c4c(c3cc1OC)CCN1[C@@H]3[C@]4(C[C@@H](C[C@@H]3CC)C1)C(=O)OC)c1c(C2)c2c([nH]1)cccc2)C(=O)OC
NPC174372	GYYLQLAEQYHHLI-UHFFFAOYSA-N	n.a.	n.a.	51340760	565.16	-5.109	1.915	3.251	12.0	4.0	181.68	8.0	5.0	InChI=1S/C29H27NO11/c1-12(31)38-11-22-29(40-14(3)33)21(39-13(2)32)9-20(41-22)15-7-8-16-24(26(15)35)28(37)17-10-30-18-5-4-6-19(34)25(18)23(17)27(16)36/h7-8,10,20-22,29,35H,4-6,9,11H2,1-3H3	GYYLQLAEQYHHLI-UHFFFAOYSA-N	CC(=O)OCC1C(C(CC(c2ccc3c(c2O)C(=O)c2cnc4CCCC(=O)c4c2C3=O)O1)OC(=O)C)OC(=O)C
NPC174373	RWDWPBLTGUWECU-NXXSPTCGSA-N	n.a.	n.a.	n.a.	369.12	-3.277	2.483	1.637	7.0	2.0	80.62	0.0	6.0	InChI=1S/C20H19NO6/c1-21-6-11-17(13(23)5-16-20(11)27-8-26-16)18-12(22)2-9-3-14-15(25-7-24-14)4-10(9)19(18)21/h3-5,12,18-19,22-23H,2,6-8H2,1H3/t12-,18-,19-/m0/s1	RWDWPBLTGUWECU-NXXSPTCGSA-N	CN1Cc2c(c(cc3c2OCO3)O)[C@@H]2[C@H](Cc3cc4c(cc3[C@H]12)OCO4)O
NPC174377	WVYJNTPDOVALFJ-ACMQDLBVSA-N	n.a.	n.a.	n.a.	382.09	-2.655	-0.135	-0.266	10.0	5.0	170.82	3.0	3.0	InChI=1S/C17H18O10/c1-5-10(19)6-2-3-7(12(21)9(6)14(23)11(5)20)26-17-16(25)15(24)13(22)8(4-18)27-17/h2-3,8,13,15-18,20-22,24-25H,4H2,1H3/t8-,13-,15+,16-,17-/m1/s1	WVYJNTPDOVALFJ-ACMQDLBVSA-N	CC1=C(C(=O)c2c(ccc(c2O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C1=O)O
NPC174396	Gymnasterkoreayne A	(E,3R)-dec-8-en-4,6-diyne-1,3-diol	CHEMBL463634	636738	164.08	-1.307	0.339	1.061	2.0	2.0	40.46	2.0	0.0	InChI=1S/C10H12O2/c1-2-3-4-5-6-7-10(12)8-9-11/h2-3,10-12H,8-9H2,1H3/b3-2+/t10-/m0/s1	ZIRUVVYZSHKYCQ-PBKGFPTLSA-N	C/C=C/C#CC#C[C@@H](CCO)O
NPC174406	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	n.a.	n.a.	62434	120.01	-3.195	2.522	1.969	0.0	0.0	0.0	3.0	0.0	InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	C=CCSSC
NPC174421	Pyridin-3-Ol	pyridin-3-ol	CHEMBL237847	7971	95.04	0.228	0.605	0.357	2.0	1.0	33.12	0.0	1.0	InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H	GRFNBEZIAWKNCO-UHFFFAOYSA-N	Oc1cccnc1
NPC174423	PQNTWKDHNSWVPU-XMZAIMIDSA-N	n.a.	n.a.	n.a.	468.4	-6.81	5.782	7.988	2.0	0.0	26.3	6.0	5.0	InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24+,25+,26+,27-,29+,30+,31+,32-/m0/s1	PQNTWKDHNSWVPU-XMZAIMIDSA-N	CC(=CCC[C@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)C)C
NPC174429	ZEHWNOZSFDSAQK-PTSOYHJLSA-N	n.a.	n.a.	n.a.	457.1	-5.183	0.36	0.763	11.0	5.0	158.38	3.0	6.0	InChI=1S/C22H19NO10/c24-6-14-17(26)18(27)19(28)22(32-14)33-23-12-3-8-1-2-9(25)4-10(8)16-15(12)11(21(23)29)5-13-20(16)31-7-30-13/h1-5,14,17-19,22,24-28H,6-7H2/t14-,17-,18+,19-,22+/m1/s1	ZEHWNOZSFDSAQK-PTSOYHJLSA-N	c1cc(cc2c1cc1c3c(cc4c(c23)OCO4)C(=O)N1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC174438	RXRZZDZJENMNEF-UHFFFAOYSA-N	n.a.	n.a.	14055877	372.12	-3.896	2.712	2.783	7.0	0.0	76.36	6.0	3.0	InChI=1S/C20H20O7/c1-22-14-9-8-13-17(19(14)25-4)12(21)10-16(27-13)11-6-7-15(23-2)20(26-5)18(11)24-3/h6-10H,1-5H3	RXRZZDZJENMNEF-UHFFFAOYSA-N	COc1ccc2c(c(=O)cc(c3ccc(c(c3OC)OC)OC)o2)c1OC
NPC174447	(9Z,11E)-13-Oxooctadeca-9,11-Dienoic Acid	(9Z,11E)-13-oxooctadeca-9,11-dienoic acid	CHEMBL1378466	6446027	294.22	-4.128	2.714	4.973	3.0	1.0	54.37	14.0	0.0	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+	JHXAZBBVQSRKJR-BSZOFBHHSA-N	CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O
NPC174454	WLOCVXKIOFOGBF-ZENAZSQFSA-N	n.a.	n.a.	11002308	340.13	-3.985	2.688	3.383	5.0	2.0	75.99	2.0	4.0	InChI=1S/C20H20O5/c1-20(2,23)18-9-14-16(24-18)8-7-13-15(22)10-17(25-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3/t17-,18?/m0/s1	WLOCVXKIOFOGBF-ZENAZSQFSA-N	CC(C)(C1Cc2c(ccc3C(=O)C[C@@H](c4ccc(cc4)O)Oc23)O1)O
NPC174459	JGKHKCJSHZISNL-ALLJEULLSA-N	n.a.	n.a.	n.a.	384.16	-6.083	4.188	4.654	6.0	0.0	63.22	7.0	4.0	InChI=1S/C22H24O6/c1-13(8-16-4-6-18-20(9-16)26-11-24-18)14(2)22(28-15(3)23)17-5-7-19-21(10-17)27-12-25-19/h4-7,9-10,13-14,22H,8,11-12H2,1-3H3/t13-,14+,22-/m1/s1	JGKHKCJSHZISNL-ALLJEULLSA-N	C[C@H](Cc1ccc2c(c1)OCO2)[C@H](C)[C@H](c1ccc2c(c1)OCO2)OC(=O)C
NPC174463	Stemoninine	n.a.	CHEMBL482474	15983991	389.22	-3.875	3.22	3.395	6.0	0.0	65.07	2.0	5.0	InChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3/t12-,14-,15-,16-,17+,18-,19+,22-/m0/s1	UINUUSQOLRQGNF-KLDYRVGWSA-N	CC[C@H]1[C@H]2[C@H](O[C@@]31C=C(C(=O)O3)C)CCCN1[C@H]2CC[C@H]1[C@@H]1C[C@@H](C(=O)O1)C
NPC174464	SQMGCPHFHQGPIF-RCUWVASCSA-N	n.a.	n.a.	11969787	499.28	-3.249	-0.197	0.272	10.0	5.0	141.31	6.0	6.0	InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12?,13?,14-,15+,16?,17-,18+,19?,20?,21+,22+,23-,24?,25-/m1/s1	SQMGCPHFHQGPIF-RCUWVASCSA-N	CCN1C[C@]2(COC)C(CC(C34[C@@H]5C[C@]6(C([C@@H]5[C@@]([C@@H](C([C@H]23)OC)[C@H]14)(C([C@@H]6OC)O)O)O)O)OC)O
NPC174471	MTXOHECJOIIIJM-PHFLZNSYSA-N	n.a.	CHEMBL486418	3035003	460.25	-4.355	2.607	3.679	7.0	2.0	110.13	6.0	4.0	InChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3/t15-,18+,19-,20-,24-,25+,26-/m1/s1	MTXOHECJOIIIJM-PHFLZNSYSA-N	CC(C)C(=O)O[C@@]12C[C@@H](C)[C@]3([C@@H](C=C(C[C@]4([C@H]3C=C(C)C4=O)O)COC(=O)C)[C@@H]1C2(C)C)O
NPC174477	YOXWSUCVDVXAMX-GJLHAOEKSA-N	n.a.	n.a.	11968879	368.24	-5.293	4.502	5.1	3.0	1.0	46.53	5.0	3.0	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27-/m1/s1	YOXWSUCVDVXAMX-GJLHAOEKSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O)o1)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O
NPC174486	Gamma-Rubromycin	methyl (2S)-4',9',10-trihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate	CHEMBL3347482	5464075	522.08	-4.325	1.592	3.142	12.0	3.0	179.03	3.0	6.0	InChI=1S/C26H18O12/c1-34-13-7-12(27)16-17(19(13)29)21(31)23-11(18(16)28)8-26(38-23)4-3-9-5-10-6-14(24(32)35-2)36-25(33)15(10)20(30)22(9)37-26/h5-7,28,30-31H,3-4,8H2,1-2H3/t26-/m0/s1	CKLKRRFSZZUFKT-SANMLTNESA-N	COC(=O)c1cc2cc3CC[C@@]4(Oc3c(c2c(=O)o1)O)Cc1c(O4)c(O)c2c(c1O)C(=O)C=C(C2=O)OC
NPC174488	XXHSUYNZCSBPBG-GZIDCZEMSA-N	n.a.	n.a.	5319886	788.2	-2.047	-0.772	-1.742	22.0	14.0	368.81	10.0	6.0	InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1	XXHSUYNZCSBPBG-GZIDCZEMSA-N	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)O1)O)O)O)O)O
NPC174490	LTUMRKDLVGQMJU-UHFFFAOYSA-N	n.a.	n.a.	61206	262.23	-5.379	4.562	6.697	1.0	0.0	17.07	9.0	0.0	InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3	LTUMRKDLVGQMJU-UHFFFAOYSA-N	CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C
NPC174493	JRYNOEBZHZTPOT-UHFFFAOYSA-N	n.a.	n.a.	5316834	360.12	-4.137	2.401	1.841	7.0	1.0	83.45	5.0	3.0	InChI=1S/C19H20O7/c1-22-12-6-5-10(7-14(12)23-2)19-18(21)17(20)11-8-15(24-3)16(25-4)9-13(11)26-19/h5-9,17,20-21H,1-4H3	JRYNOEBZHZTPOT-UHFFFAOYSA-N	COc1ccc(cc1OC)C1=C(C(c2cc(c(cc2O1)OC)OC)O)O
NPC174495	Metasequirin F	(3S,4R,5S)-5-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxyphenyl)oxolan-3-ol	CHEMBL1689211	51040473	332.13	-3.029	1.49	1.23	6.0	4.0	99.38	4.0	3.0	InChI=1S/C18H20O6/c1-23-15-8-11(4-7-13(15)20)17(22)18-16(14(21)9-24-18)10-2-5-12(19)6-3-10/h2-8,14,16-22H,9H2,1H3/t14-,16-,17-,18+/m1/s1	QRAWLYDCXXTJQC-DDBAPUKQSA-N	COc1cc(ccc1O)[C@H]([C@H]1OC[C@H]([C@H]1c1ccc(cc1)O)O)O
NPC17450	HCOPZFJKHMGVNO-QFXGFJQRSA-N	n.a.	n.a.	5319569	716.65	-3.866	7.707	12.395	2.0	0.0	26.3	22.0	5.0	InChI=1S/C41H62O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26-28,30,33-35,42H,10-11,15-16,18-23,25H2,1-9H3/b17-13-/t27?,28?,30?,33?,34?,35-,38+,39?,40+,41-/m0/s1	HCOPZFJKHMGVNO-QFXGFJQRSA-N	CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)OC(=O)/C=C\c1ccc(c(c1)OC)O
NPC174507	LZAVQTOGXOKEMO-WMZPHESLSA-N	n.a.	n.a.	637391	452.2	-3.761	1.306	1.184	9.0	2.0	128.59	4.0	5.0	InChI=1S/C23H32O9/c1-10(24)31-14-6-15-23(9-30-19(27)17(23)21(14,2)3)16-13(25)5-11-7-22(16,20(28)32-15)18(26)12(11)8-29-4/h11-17,19,25,27H,5-9H2,1-4H3/t11-,12+,13-,14-,15-,16+,17-,19+,22+,23+/m0/s1	LZAVQTOGXOKEMO-WMZPHESLSA-N	CC(=O)O[C@H]1C[C@H]2[C@]3(CO[C@H]([C@H]3C1(C)C)O)[C@@H]1[C@H](C[C@H]3C[C@@]1(C(=O)[C@@H]3COC)C(=O)O2)O
NPC174512	(2S,3S)-2-(3,4-Dihydroxy-5-Methoxybenzyl)-3-(5-Methoxy-3,4-Methylenedioxybenzyl)Butyrolactone	(3S,4S)-3-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one	CHEMBL523313	11625522	402.13	-4.28	3.113	2.737	8.0	2.0	103.68	6.0	4.0	InChI=1S/C21H22O8/c1-25-16-6-12(5-15(22)19(16)23)4-14-13(9-27-21(14)24)3-11-7-17(26-2)20-18(8-11)28-10-29-20/h5-8,13-14,22-23H,3-4,9-10H2,1-2H3/t13-,14+/m1/s1	LGXHPTUKHKWYCU-KGLIPLIRSA-N	COc1cc(C[C@H]2[C@H](Cc3cc(c4c(c3)OCO4)OC)COC2=O)cc(c1O)O
NPC174513	OIYFAQRHWMVENL-UHFFFAOYSA-N	n.a.	n.a.	3084064	154.03	-0.414	-0.019	-0.239	4.0	1.0	67.51	2.0	1.0	InChI=1S/C7H6O4/c8-6-1-2-11-4-5(6)3-7(9)10/h1-2,4H,3H2,(H,9,10)	OIYFAQRHWMVENL-UHFFFAOYSA-N	c1cocc(CC(=O)O)c1=O
NPC174515	MGTJNQWIXFSPLC-SUVSHELQSA-N	n.a.	n.a.	118701203	675.33	-4.155	1.504	1.551	13.0	3.0	162.68	12.0	7.0	InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24?,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1	MGTJNQWIXFSPLC-SUVSHELQSA-N	CCN1C[C@]2(COC)[C@@H](C[C@@H]([C@@]34[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@](C([C@@H]([C@H]23)OC)C14)([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)c1ccc(cc1)OC)O)OC)O
NPC174517	FGWWKPRDQNGBKN-HYEHTMCKSA-N	n.a.	n.a.	101281337	232.15	-3.97	3.561	3.855	2.0	1.0	33.37	1.0	2.0	InChI=1S/C15H20O2/c1-10(2)13-8-7-11(3)5-4-6-12-9-14(13)17-15(12)16/h5,9,13-14H,1,4,6-8H2,2-3H3/b11-5-/t13-,14-/m1/s1	FGWWKPRDQNGBKN-HYEHTMCKSA-N	C=C(C)[C@H]1CC/C(=C\CCC2=C[C@H]1OC2=O)/C
NPC174522	Erycibenin C	n.a.	CHEMBL240929	44437743	328.09	-6.294	3.048	3.504	6.0	0.0	55.38	2.0	5.0	InChI=1S/C18H16O6/c1-19-10-3-4-11-13(5-10)21-8-18(20-2)12-6-15-16(23-9-22-15)7-14(12)24-17(11)18/h3-7,17H,8-9H2,1-2H3/t17-,18+/m0/s1	KSCLRZILZVMUPZ-ZWKOTPCHSA-N	COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)OC
NPC174525	UALJWNWDDJRJTL-SGRBOOSSSA-N	n.a.	n.a.	n.a.	162.02	-1.767	0.565	1.576	1.0	0.0	23.06	4.0	0.0	InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+/t9-/m1/s1	UALJWNWDDJRJTL-SGRBOOSSSA-N	C/C=C/S[S@@](=O)CC=C
NPC174528	PLBUOEGUHNLVRB-LDYPLXNNSA-N	n.a.	n.a.	n.a.	468.4	-7.212	6.024	8.115	2.0	0.0	26.3	3.0	5.0	InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h11,20,22-24,26-27H,10,12-19H2,1-9H3/t22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1	PLBUOEGUHNLVRB-LDYPLXNNSA-N	CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC=C4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)[C@@H]12
NPC17454	DNAVWFLEYOGXRZ-NEPBNLARSA-N	n.a.	n.a.	11263117	938.45	-4.729	2.868	3.13	19.0	5.0	242.12	13.0	8.0	InChI=1S/C47H70O19/c1-21-26(13-14-57-21)30-12-11-28-27(45(53)62-30)10-9-25-15-31(29(49)19-47(25,28)5)61-36-16-32(54-6)42(22(2)58-36)64-37-17-33(55-7)43(23(3)59-37)65-38-18-34(56-8)44(24(4)60-38)66-46-41(52)40(51)39(50)35(20-48)63-46/h9,12-14,22-24,27-29,31-44,46,48-52H,10-11,15-20H2,1-8H3/t22-,23+,24-,27-,28+,29-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47+/m1/s1	DNAVWFLEYOGXRZ-NEPBNLARSA-N	Cc1c(cco1)C1=CC[C@H]2[C@@H](CC=C3C[C@H]([C@@H](C[C@]23C)O)O[C@H]2C[C@@H]([C@@H]([C@@H](C)O2)O[C@H]2C[C@@H]([C@@H]([C@H](C)O2)O[C@H]2C[C@@H]([C@@H]([C@@H](C)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)OC)OC)OC)C(=O)O1
NPC174552	DBLVGADGVDUSHJ-SPBROFSUSA-N	n.a.	n.a.	6324769	362.16	-1.015	-0.675	-0.831	9.0	5.0	145.91	3.0	3.0	InChI=1S/C16H26O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-13,15,17-21H,3-5H2,1-2H3/t6-,7?,8?,9-,10+,11-,12+,13-,15+,16+/m1/s1	DBLVGADGVDUSHJ-SPBROFSUSA-N	C[C@@H]1C2C[C@@H]([C@](C)(C2COC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC174554	YXACCHLOUSCDDR-OAOFYEKTSA-N	n.a.	n.a.	5320517	536.19	-2.801	0.081	0.072	12.0	8.0	206.6	7.0	4.0	InChI=1S/C26H32O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21-25,27-30,32-35H,7-8,10H2,1-2H3/t16-,19-,21+,22?,23-,24?,25-/m1/s1	YXACCHLOUSCDDR-OAOFYEKTSA-N	CC(C)(CCc1c(cc2c(c1O)C(=O)C(C(c1ccc(cc1)O)O2)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
NPC174560	13-(Cyclopent-2-Enyl)Tridecanoic Acid	13-cyclopent-2-en-1-yltridecanoic acid	CHEMBL1649743	72853	280.24	-5.267	3.321	6.881	2.0	1.0	37.3	13.0	1.0	InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)	XMVQWNRDPAAMJB-UHFFFAOYSA-N	OC(=O)CCCCCCCCCCCCC1C=CCC1
NPC17458	AZZIFHPZRFAYGA-ZQONDGBOSA-N	n.a.	n.a.	n.a.	330.26	-5.411	4.533	5.332	2.0	0.0	26.3	4.0	3.0	InChI=1S/C22H34O2/c1-6-20(3)14-11-17-16(15-20)9-10-18-21(17,4)12-8-13-22(18,5)19(23)24-7-2/h6,9,17-18H,1,7-8,10-15H2,2-5H3/t17-,18+,20-,21+,22+/m0/s1	AZZIFHPZRFAYGA-ZQONDGBOSA-N	C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)OCC)C1
NPC174591	MAWVLBJGXBBKLY-KMKSIZFNSA-N	n.a.	n.a.	101683080	896.51	-3.836	3.209	3.779	16.0	9.0	254.52	9.0	8.0	InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)38(58-22)62-36-26(21-49)60-40(37(35(36)55)63-39-33(53)31(51)25(20-48)59-39)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1	MAWVLBJGXBBKLY-KMKSIZFNSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)C1(C)C)O)O)O
NPC174596	ASYBYLYCBSRGRZ-KWCNVUSUSA-N	n.a.	n.a.	73425454	554.22	-4.142	2.742	2.622	10.0	4.0	144.14	12.0	4.0	InChI=1S/C30H34O10/c1-36-25-12-18(4-7-22(25)32)11-21-20(16-39-30(21)35)10-17-5-9-24(27(13-17)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3/t20-,21+,28?,29?/m0/s1	ASYBYLYCBSRGRZ-KWCNVUSUSA-N	COc1cc(ccc1O)C[C@@H]1[C@@H](Cc2ccc(c(c2)OC)OC(CO)C(c2ccc(c(c2)OC)O)O)COC1=O
NPC174597	SPUFXPFDJYNCFD-HUGNALTDSA-N	n.a.	n.a.	44259175	772.21	-3.07	-0.43	-1.458	21.0	13.0	348.58	9.0	6.0	InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9?,16?,17?,19-,20+,21+,23-,24-,25?,26?,27?,28?,31+,32+,33-/m0/s1	SPUFXPFDJYNCFD-HUGNALTDSA-N	CC1[C@@H]([C@@H](C([C@H](OCC2[C@H](C(C([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O[C@H]2C([C@H]([C@@H](C(CO)O2)O)O)O)O)O)O)O)O1)O)O)O
NPC174599	Alvaradoin K	[(2S,3R,4R,5R,6R)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate	CHEMBL376400	44424602	470.16	-3.284	2.145	4.09	9.0	6.0	156.91	4.0	4.0	InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22-,23-,24-,25+/m1/s1	XSVRTNDEOWGZRL-JZZVODJTSA-N	CC(=CC(=O)O[C@H]1[C@@H](O)O[C@@H]([C@@H]([C@H]1O)O)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C
NPC174600	IWLNMFOBCLVBRQ-HRFVKAFMSA-N	n.a.	n.a.	n.a.	190.06	-0.815	-1.179	-3.908	7.0	6.0	143.71	5.0	0.0	InChI=1S/C6H10N2O5/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H2,8,9)(H,10,11)(H,12,13)/p-1/t2-,3-/m0/s1	IWLNMFOBCLVBRQ-HRFVKAFMSA-N	C([C@@H](C(=N)[O-])C(=O)O)[C@@H](C(=O)O)N
NPC174605	VIVJHDGDCOQORO-UHFFFAOYSA-N	n.a.	n.a.	3015979	146.08	-2.078	1.903	1.707	1.0	0.0	17.07	5.0	0.0	InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3	VIVJHDGDCOQORO-UHFFFAOYSA-N	CCCC(CC=O)SC
NPC174611	GRGPQNRHXNRJFL-UHFFFAOYSA-N	n.a.	n.a.	149138	552.22	-3.295	1.263	0.51	12.0	6.0	176.76	9.0	4.0	InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3	GRGPQNRHXNRJFL-UHFFFAOYSA-N	Cc1cccc2c1ccc1c2C(=O)C(=O)C(=C1O)C(C)CO
NPC174618	FSLPMRQHCOLESF-FGVRYQJISA-N	n.a.	n.a.	n.a.	426.39	-6.623	5.936	7.885	1.0	1.0	20.23	0.0	5.0	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23+,24-,25+,27+,28-,29+,30-/m0/s1	FSLPMRQHCOLESF-FGVRYQJISA-N	C[C@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@H]5CC[C@]34C)O)[C@H]2[C@@H]1C
NPC174619	YYNFNCPHITUVRP-OBUMVCGPSA-N	n.a.	CHEMBL3233971	90670213	334.21	-3.352	1.178	0.994	4.0	3.0	77.76	1.0	4.0	InChI=1S/C20H30O4/c1-11-12-9-20(17(11)24)7-4-14-18(2,15(20)8-13(12)22)6-5-16(23)19(14,3)10-21/h12-16,21-23H,1,4-10H2,2-3H3/t12-,13+,14+,15+,16-,18-,19-,20-/m1/s1	YYNFNCPHITUVRP-OBUMVCGPSA-N	C=C1[C@H]2C[C@@]3(CC[C@H]4[C@@](C)(CC[C@H]([C@]4(C)CO)O)[C@@H]3C[C@@H]2O)C1=O
NPC174628	AMLISIIZGNCGBV-ROUUACIJSA-N	n.a.	n.a.	n.a.	325.13	-2.963	2.586	2.221	5.0	1.0	51.16	1.0	5.0	InChI=1S/C19H19NO4/c1-20-6-5-10-7-14-19(24-9-23-14)16-12-4-3-11(21)8-13(12)18(22-2)17(20)15(10)16/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18-/m0/s1	AMLISIIZGNCGBV-ROUUACIJSA-N	CN1CCc2cc3c(c4-c5ccc(cc5[C@@H]([C@@H]1c24)OC)O)OCO3
NPC174647	DYENWMUXSKPFLC-KBEVHYEMSA-N	n.a.	n.a.	12017269	462.37	-4.917	4.849	4.812	4.0	3.0	77.76	6.0	4.0	InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1	DYENWMUXSKPFLC-KBEVHYEMSA-N	CC[C@@H](C(C)C)[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O
NPC174660	HKNBJSRIYRDSLB-IFUHKQRRSA-N	n.a.	n.a.	44259164	756.21	-3.511	-0.107	-0.544	20.0	12.0	328.35	8.0	6.0	InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9?,10?,17?,19-,20-,21+,23-,24?,25?,26?,27-,30?,31+,32-,33-/m0/s1	HKNBJSRIYRDSLB-IFUHKQRRSA-N	CC1[C@@H]([C@@H](C([C@H](OCC2[C@H](C(C([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)O)O)O)O)O[C@H]2[C@H](C([C@H](C(C)O2)O)O)O)O)O)O1)O)O)O
NPC174668	POBFDYXOVWMQBT-DUZUFILBSA-M	n.a.	n.a.	n.a.	418.13	-4.438	0.793	0.975	9.0	5.0	145.91	4.0	4.0	InChI=1S/C33H52O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,17,19-30,34-39H,1,6-15H2,2-4H3,(H,40,41,42)/p-1/t17-,19+,20+,21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1	POBFDYXOVWMQBT-DUZUFILBSA-M	C=C(CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@H]([C@]5(C)[C@H]4CC[C@]23C)OS(=O)(=O)[O-])O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC174672	CJMWTIHSXJKZRH-UHFFFAOYSA-N	n.a.	CHEMBL513557	14463028	250.07	-3.564	2.438	2.199	4.0	0.0	43.6	1.0	4.0	InChI=1S/C15H10N2O2/c1-19-12-4-2-3-11-14(12)9-7-8-16-10-5-6-13(18)17(11)15(9)10/h2-8H,1H3	CJMWTIHSXJKZRH-UHFFFAOYSA-N	COc1cccc2c1c1ccnc3c1n2c(=O)cc3
NPC174679	Alpha-Hederin	(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid	CHEMBL447565	73296	750.46	-4.148	3.355	3.719	12.0	7.0	195.6	6.0	7.0	InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1	KEOITPILCOILGM-LLJOFIFVSA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O)[C@]1(C)CO)O)O)O)O)O
NPC174700	2-[4,5-Dimethoxy-2-(3-Phenyl-Trans-Allyloxy)Benzyl]-5-Hydroxy-6-Methoxy-3-Phenylbenzofuran	2-[[4,5-dimethoxy-2-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol	CHEMBL510604	10029721	522.2	-6.122	4.509	6.06	6.0	1.0	70.29	10.0	5.0	InChI=1S/C33H30O6/c1-35-29-21-28-25(19-26(29)34)33(23-14-8-5-9-15-23)32(39-28)18-24-17-30(36-2)31(37-3)20-27(24)38-16-10-13-22-11-6-4-7-12-22/h4-15,17,19-21,34H,16,18H2,1-3H3/b13-10+	LFTCBGSFKCHMJG-JLHYYAGUSA-N	COc1cc(OC/C=C/c2ccccc2)c(cc1OC)Cc1oc2c(c1c1ccccc1)cc(c(c2)OC)O
NPC174704	QUFVBBANWSSNQF-RGUZAKIQSA-N	n.a.	n.a.	11063664	208.22	-5.263	5.005	5.142	0.0	0.0	0.0	7.0	0.0	InChI=1S/C15H28/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8,10,13,15H,7,9,11-12H2,1-5H3/b10-8+,14-6+/t15-/m0/s1	QUFVBBANWSSNQF-RGUZAKIQSA-N	C/C=C(\C)/C=C/C[C@@H](C)CCCC(C)C
NPC174720	Ciwujianoside C3	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate	CHEMBL1171250	21626481	1058.57	-3.548	2.729	2.897	21.0	12.0	333.67	11.0	9.0	InChI=1S/C53H86O21/c1-23-32(56)35(59)39(63)45(69-23)73-42-27(20-54)70-43(41(65)37(42)61)68-22-28-34(58)36(60)40(64)46(71-28)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-38(62)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-18-53/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,50-,51+,52+,53-/m0/s1	XPZZGRWYXQODIS-SEHMIGTGSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
NPC174726	BGPOFWQCVNOCBG-ACUUMOLVSA-N	n.a.	n.a.	n.a.	853.44	-1.759	-0.951	-1.663	20.0	9.0	312.07	11.0	3.0	InChI=1S/C38H63N9O11S/c1-7-21(4)30-38(57)47-16-9-10-26(47)34(53)42-23(12-13-28(39)49)33(52)45-31(22(5)48)36(55)40-19-29(50)41-24(14-17-59(6)58)32(51)43-25(18-20(2)3)37(56)46-15-8-11-27(46)35(54)44-30/h20-27,30-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,55)(H,41,50)(H,42,53)(H,43,51)(H,44,54)(H,45,52)/t21-,22+,23-,24-,25-,26-,27-,30-,31-,59+/m0/s1	BGPOFWQCVNOCBG-ACUUMOLVSA-N	CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=N[C@@H](CCC(=N)O)C(=N[C@@H]([C@@H](C)O)C(=NCC(=N[C@@H](CC[S@](=O)C)C(=N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=N1)O)O)O)O)O)O
NPC174727	LYZVPGMCGPXCQO-QWTYKDCCSA-N	n.a.	n.a.	11703153	356.16	-4.695	3.279	3.636	5.0	1.0	57.15	5.0	3.0	InChI=1S/C21H24O5/c1-6-7-13-8-15-12(2)20(26-21(15)18(9-13)25-5)14-10-16(23-3)19(22)17(11-14)24-4/h6-12,20,22H,1-5H3/b7-6+/t12-,20-/m0/s1	LYZVPGMCGPXCQO-QWTYKDCCSA-N	C/C=C/c1cc2[C@H](C)[C@@H](c3cc(c(c(c3)OC)O)OC)Oc2c(c1)OC
NPC174728	KVGBHCCJIVKGGD-WXKHRUMCSA-N	n.a.	n.a.	123772000	480.24	-4.297	1.535	2.714	9.0	2.0	128.59	7.0	3.0	InChI=1S/C25H36O9/c1-8-13(4)22(27)33-20-18-15(6)23(28)32-19(18)21(31-17(26)9-12(2)3)24(7,29)11-16-10-14(5)25(20,30)34-16/h8,12,14,16,18-21,29-30H,6,9-11H2,1-5,7H3/t14-,16+,18+,19+,20-,21-,24+,25-/m0/s1	KVGBHCCJIVKGGD-WXKHRUMCSA-N	CC=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]([C@@](C)(C[C@H]2C[C@H](C)[C@]1(O)O2)O)OC(=O)CC(C)C
NPC174729	Cylindrocyclophane A1	n.a.	CHEMBL1224861	46939423	618.37	-2.769	4.937	7.986	6.0	6.0	121.38	7.0	6.0	InChI=1S/C36H55ClO6/c1-4-5-14-25-15-8-6-12-23(2)36(43)28-21-31(40)34(32(41)22-28)26(17-10-11-18-37)16-9-7-13-24(3)35(42)27-19-29(38)33(25)30(39)20-27/h19-26,35-36,38-43H,4-18H2,1-3H3/t23-,24-,25-,26+,35+,36+/m0/s1	XZVMPRPAUUDNLD-YXTQZPCGSA-N	CCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCCCl
NPC174730	YFBXOWRALDUHFB-BHPKHCPMSA-N	n.a.	n.a.	n.a.	252.17	-1.518	1.719	1.436	3.0	2.0	57.53	2.0	2.0	InChI=1S/C15H24O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h11-13,16-17H,1,3-9H2,2H3/t11-,12-,13-,15+/m1/s1	YFBXOWRALDUHFB-BHPKHCPMSA-N	C=C1CCC[C@H](CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO
NPC174734	Dehydropodophyllotoxin	5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one	CHEMBL487214	5316463	410.1	-4.802	2.833	3.579	8.0	1.0	92.68	4.0	5.0	InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3	HSSDVCMYTACNSM-UHFFFAOYSA-N	COc1cc(cc(c1OC)OC)c1c2cc3c(cc2c(c2COC(=O)c12)O)OCO3
NPC174737	ABGZLUPZDXEGLQ-PTIGYBAWSA-N	n.a.	n.a.	101548078	818.41	-3.274	1.995	3.077	15.0	10.0	264.13	8.0	7.0	InChI=1S/C43H62O15/c1-38(2)11-13-43(37(55)58-36-32(51)31(50)30(49)25(18-44)57-36)14-12-41(5)21(28(43)34(38)53)7-8-27-39(3)17-24(47)33(52)40(4,26(39)9-10-42(27,41)6)19-56-35(54)20-15-22(45)29(48)23(46)16-20/h7,15-16,24-28,30-34,36,44-53H,8-14,17-19H2,1-6H3/t24-,25-,26-,27-,28-,30-,31+,32-,33+,34+,36+,39+,40+,41-,42-,43+/m1/s1	ABGZLUPZDXEGLQ-PTIGYBAWSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@@H]([C@@](C)(COC(=O)c6cc(c(c(c6)O)O)O)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@@H]1O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC174744	YFXWTVLDSKSYLW-UHFFFAOYSA-N	n.a.	n.a.	160594	210.05	-1.289	1.264	1.26	5.0	3.0	86.99	3.0	1.0	InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)	YFXWTVLDSKSYLW-UHFFFAOYSA-N	COc1cc(C=CC(=O)O)cc(c1O)O
NPC174749	YTIVOMMYBBBYFH-DKODIHBOSA-N	n.a.	n.a.	6918759	324.18	-4.159	3.07	3.037	4.0	2.0	48.49	2.0	6.0	InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-14-6-12(24-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t13?,16-,18+,19+/m1/s1	YTIVOMMYBBBYFH-DKODIHBOSA-N	C/C=C\1/CN2[C@H]3Cc4c5cc(ccc5[nH]c4[C@@H]2CC1[C@H]3CO)OC
NPC174754	3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone	[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea	CHEMBL242103	6870649	225.06	-3.021	1.7	2.167	5.0	4.0	79.87	4.0	1.0	InChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5+	ARINKVDYBABITQ-VZUCSPMQSA-N	COc1ccc(cc1O)/C=N/NC(=N)S
NPC174758	OWCRARVHWCCRAG-UHFFFAOYSA-N	n.a.	CHEMBL504978	9881423	250.07	-3.855	2.559	2.462	4.0	0.0	43.6	1.0	4.0	InChI=1S/C15H10N2O2/c1-19-9-2-3-10-11-6-7-16-12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3	OWCRARVHWCCRAG-UHFFFAOYSA-N	COc1ccc2c3ccnc4ccc(=O)n(c2c1)c34
NPC174760	Clausine K	2,7-dimethoxy-9H-carbazole-3-carboxylic acid	CHEMBL1689806	504070	271.08	-3.702	3.13	3.289	5.0	2.0	71.55	3.0	3.0	InChI=1S/C15H13NO4/c1-19-8-3-4-9-10-6-11(15(17)18)14(20-2)7-13(10)16-12(9)5-8/h3-7,16H,1-2H3,(H,17,18)	LDKCHJXUOLZQQV-UHFFFAOYSA-N	COc1ccc2c3cc(c(cc3[nH]c2c1)OC)C(=O)O
NPC174761	FNIRVWPHRMMRQI-AWISTCESSA-N	n.a.	n.a.	11968801	770.48	-4.027	3.111	2.804	13.0	9.0	218.99	9.0	6.0	InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21?,22?,23-,24?,25-,26?,27?,28?,29+,30-,31+,32-,33-,34?,35-,36-,38?,39?,40?,41?/m1/s1	FNIRVWPHRMMRQI-AWISTCESSA-N	CC(=CCCC(C)(C1CCC2(C)C1C(CC1C3(C)CCC(C(C)(C)C3C(CC21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C
NPC174764	KBBRVTNGCNCUCX-LISBJPICSA-N	n.a.	n.a.	14589371	366.17	-3.43	0.262	0.457	7.0	3.0	121.13	0.0	4.0	InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9-,10-,11-,12-,13+,14-,15-,16-,18+,19+/m1/s1	KBBRVTNGCNCUCX-LISBJPICSA-N	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1[C@H]([C@@H]1[C@@]3(C)[C@H]([C@@H](C)[C@H]([C@@H]([C@H]23)O)O)C(=O)O1)O)O
NPC174769	HUNMNXDXOYNQBX-GLQYFDAESA-N	n.a.	n.a.	102445441	236.18	-3.242	2.43	2.282	2.0	2.0	40.46	2.0	2.0	InChI=1S/C15H24O2/c1-11-5-4-6-13-7-8-15(17,12(2)9-16)10-14(11,13)3/h6,11,16-17H,2,4-5,7-10H2,1,3H3/t11-,14+,15-/m0/s1	HUNMNXDXOYNQBX-GLQYFDAESA-N	C[C@H]1CCC=C2CC[C@](C[C@]12C)(C(=C)CO)O
NPC174772	YAZLWFHAKRXSJO-RKCPTYONSA-N	n.a.	n.a.	n.a.	610.15	-3.853	-0.263	-0.284	16.0	9.0	258.43	7.0	5.0	InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-24(20(35)17-12(31)5-10(29)6-15(17)40-23)42-27-25(21(36)19(34)16(7-28)41-27)43-26-22(37)18(33)13(32)8-39-26/h2-6,13,16,18-19,21-22,25-34,36-37H,7-8H2,1H3/t13-,16-,18+,19-,21+,22+,25-,26-,27+/m1/s1	YAZLWFHAKRXSJO-RKCPTYONSA-N	COc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@@H]1[C@H]([C@H]([C@@H](CO1)O)O)O
NPC174774	JZSWMKUAEHCXIE-KCXAZCMYSA-N	n.a.	n.a.	n.a.	275.15	-1.955	1.014	1.14	4.0	2.0	52.93	2.0	3.0	InChI=1S/C16H21NO3/c1-17-8-7-16(6-5-12(18)10-15(16)17)11-3-4-13(19)14(9-11)20-2/h3-6,9,12,15,18-19H,7-8,10H2,1-2H3/t12-,15+,16+/m1/s1	JZSWMKUAEHCXIE-KCXAZCMYSA-N	CN1CC[C@@]2(C=C[C@H](C[C@H]12)O)c1ccc(c(c1)OC)O
NPC174783	Codeine-6-Methyl Ether	(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline	CHEMBL412301	5492619	313.17	-2.608	1.586	2.489	4.0	0.0	30.93	2.0	5.0	InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,19-/m0/s1	HGPQAWTZLJXCTC-SSTWWWIQSA-N	CO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC
NPC174787	Balanocarpol	n.a.	CHEMBL479711	478626	470.14	-4.315	3.244	3.975	7.0	6.0	130.61	2.0	6.0	InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26+,27+,28-/m0/s1	LHUHHURKGTUZHU-QZQBRAAYSA-N	Oc1ccc(cc1)[C@@H]1Oc2c3[C@H]1c1cc(O)cc(c1[C@@H]([C@@H](c3cc(c2)O)O)c1ccc(cc1)O)O
NPC174788	Vincoside Lactam	n.a.	CHEMBL480522	44567645	498.2	-2.454	1.437	0.986	10.0	5.0	144.71	4.0	6.0	InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25?,26+/m1/s1	LBRPLJCNRZUXLS-KUPDLJLDSA-N	OC[C@H]1O[C@@H](OC2OC=C3[C@H]([C@H]2C=C)C[C@@H]2N(C3=O)CCc3c2[nH]c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O
NPC174789	CMVYWFJFAHQVQP-VHLXACGYSA-N	n.a.	n.a.	122221847	450.12	-3.937	-0.07	0.46	11.0	8.0	197.37	3.0	4.0	InChI=1S/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13-,14+,17+,18-,19+,21-/m0/s1	CMVYWFJFAHQVQP-VHLXACGYSA-N	c1cc(c(cc1[C@@H]1CC(=O)c2c(cc(c(c2O1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O
NPC174798	PKEPGKZPVDAVKI-UHFFFAOYSA-N	n.a.	n.a.	65029	290.04	-3.371	0.321	1.464	7.0	3.0	117.2	1.0	3.0	InChI=1S/C14H10O7/c1-5-2-7(15)6-4-20-9-3-8(16)12(17)11(14(18)19)10(9)13(6)21-5/h2-3,16-17H,4H2,1H3,(H,18,19)	PKEPGKZPVDAVKI-UHFFFAOYSA-N	Cc1cc(=O)c2COc3cc(c(c(c3-c2o1)C(=O)O)O)O
NPC1748	2-Nonanol	nonan-2-ol	CHEMBL454517	12367	144.15	-2.262	2.691	3.271	1.0	1.0	20.23	6.0	0.0	InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3	NGDNVOAEIVQRFH-UHFFFAOYSA-N	CCCCCCCC(O)C
NPC174802	Adenosine Triphosphate	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate	CHEMBL14249	5957	507.0	-0.302	-1.711	-3.657	18.0	5.0	270.38	8.0	3.0	InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	ZKHQWZAMYRWXGA-KQYNXXCUSA-N	O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
NPC17481	LQRHGTVFFPMWCG-JXCVSLFXSA-N	n.a.	n.a.	5317052	544.14	-3.707	2.957	3.608	10.0	7.0	169.3	2.0	7.0	InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27-,29+,30-/m1/s1	LQRHGTVFFPMWCG-JXCVSLFXSA-N	c1cc(ccc1[C@@H]1[C@@H](Cc2c(cc3c([C@@H]4c5c(cc(cc5O[C@@](c5ccc(cc5)O)([C@H]4O)O3)O)O)c2O1)O)O)O
NPC174812	IGLAYEXSNKYXCA-XQNZHQRGSA-N	n.a.	n.a.	n.a.	366.16	-4.872	4.314	5.69	1.0	1.0	20.23	2.0	4.0	InChI=1S/C20H31BrO/c1-18(17(21)12-22)8-7-15-13(10-18)4-5-16-19(15,2)9-6-14-11-20(14,16)3/h7,13-14,16-17,22H,4-6,8-12H2,1-3H3/t13-,14-,16+,17+,18+,19+,20+/m0/s1	IGLAYEXSNKYXCA-XQNZHQRGSA-N	C[C@]1(CC=C2[C@@H](CC[C@@H]3[C@]2(C)CC[C@H]2C[C@@]32C)C1)[C@@H](CO)Br
NPC174826	RZNCIJGQYRASEV-GHKOFPOXSA-N	n.a.	n.a.	n.a.	218.17	-3.987	3.763	4.15	1.0	0.0	17.07	2.0	2.0	InChI=1S/C15H22O/c1-10(9-16)6-13-7-12(3)14-5-4-11(2)15(14)8-13/h6,9,12-14H,4-5,7-8H2,1-3H3/b10-6+/t12-,13-,14-/m0/s1	RZNCIJGQYRASEV-GHKOFPOXSA-N	C/C(=C\[C@H]1C[C@H](C)[C@@H]2CCC(=C2C1)C)/C=O
NPC174829	UWWWQUSVZMDPOA-GNYXYAQESA-N	n.a.	n.a.	101574639	292.13	-3.392	1.187	2.039	5.0	0.0	61.83	1.0	3.0	InChI=1S/C16H20O5/c1-8-5-11(17)13-10(3)15(18)21-16(13)7-9(2)14(20-16)12(6-8)19-4/h7-8,12,14H,5-6H2,1-4H3/t8-,12+,14-,16+/m1/s1	UWWWQUSVZMDPOA-GNYXYAQESA-N	C[C@@H]1CC(=O)C2=C(C)C(=O)O[C@]32C=C(C)[C@H]([C@H](C1)OC)O3
NPC174844	AMPGFGUJCWGBEW-XVRSPPRSSA-N	n.a.	n.a.	10478554	442.39	-5.231	4.493	5.943	3.0	0.0	23.55	5.0	4.0	InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20?,21?,22-,23?,24-,25?,26?,28+,29-/m1/s1	AMPGFGUJCWGBEW-XVRSPPRSSA-N	CC(=CC(=O)N(C)[C@@H]1CC[C@@]2(C)C(CCC3C4CC[C@H](C(C)N(C)C)[C@@]4(C)CCC23)C1)C
NPC174859	MXFUJXIOAUPXPT-VYAYZGMFSA-N	n.a.	n.a.	3012918	388.19	-3.482	3.691	5.373	6.0	2.0	93.06	5.0	3.0	InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-19(26)17-18(25)11(2)12(3)27-20(17)14-8-9-22(4,5)28-21(14)16/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m0/s1	MXFUJXIOAUPXPT-VYAYZGMFSA-N	CCCC(CC(=O)O)c1c(c2C(=O)[C@@H](C)[C@H](C)Oc2c2C=CC(C)(C)Oc12)O
NPC174875	IDZBMHPXAGXGNB-ZCUXWNRTSA-N	n.a.	n.a.	n.a.	760.31	-4.583	2.66	4.108	13.0	2.0	181.19	14.0	6.0	InChI=1S/C42H48O13/c1-23-29(53-32(46)19-18-27-14-10-8-11-15-27)21-41(39(5,6)49)33(23)34(47)36(54-38(48)28-16-12-9-13-17-28)40(7)30(51-24(2)43)20-31-42(22-50-31,55-26(4)45)35(40)37(41)52-25(3)44/h8-19,29-31,34-37,47,49H,20-22H2,1-7H3/b19-18+/t29-,30-,31+,34+,35+,36-,37-,40+,41-,42-/m0/s1	IDZBMHPXAGXGNB-ZCUXWNRTSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/c1ccccc1)C(C)(C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)O
NPC174885	QSNCUGULHPBRGR-UHFFFAOYSA-N	n.a.	n.a.	5316531	279.18	-2.436	1.147	1.663	4.0	1.0	49.77	1.0	4.0	InChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3	QSNCUGULHPBRGR-UHFFFAOYSA-N	CC(C)C1C2C(=O)OC1C1C3(C)C(CCC23O)CN1C
NPC174908	Persicarin	potassium;[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] sulfate	CHEMBL471479	23669384	395.01	-3.741	0.283	1.413	10.0	3.0	166.56	4.0	3.0	InChI=1S/C16H12O10S.K/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15;/h2-6,17-19H,1H3,(H,21,22,23);/q;+1/p-1	OBHPUIPWBGHSKF-UHFFFAOYSA-M	COc1cc(ccc1O)c1oc2cc([O-])cc(c2c(=O)c1OS(=O)(=O)O)O.[K+]
NPC174911	9-Hydroxy-8,10-Dehydrothymol	2-(3-hydroxyprop-1-en-2-yl)-5-methylphenol	CHEMBL1795993	20669228	164.08	-1.993	1.943	2.143	2.0	2.0	40.46	2.0	1.0	InChI=1S/C10H12O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,11-12H,2,6H2,1H3	BKYLGDUWVLMQHW-UHFFFAOYSA-N	OCC(=C)c1ccc(cc1O)C
NPC174918	HUWFAHDWVXUYMW-ONPOFQIWSA-N	n.a.	n.a.	n.a.	1402.66	-2.591	0.388	-0.324	33.0	20.0	532.43	24.0	10.0	InChI=1S/C64H106O33/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-63(26,4)31(28)13-15-64(29,30)5)87-58-48(80)42(74)38(70)32(17-65)88-58)25(3)56(85)97-62-55(96-61-52(84)47(79)54(36(21-69)92-61)95-60-50(82)44(76)40(72)34(19-67)90-60)45(77)41(73)37(93-62)22-86-57-51(83)46(78)53(35(20-68)91-57)94-59-49(81)43(75)39(71)33(18-66)89-59/h8,23-25,27-55,57-62,65-84H,6-7,9-22H2,1-5H3/t23-,24-,25-,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,57+,58+,59-,60-,61-,62-,63+,64+/m1/s1	HUWFAHDWVXUYMW-ONPOFQIWSA-N	C[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@@]12C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)[C@@H](C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)O)O1)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O
NPC174919	ZAYKMDVKSXAHIM-RJGRQJGLSA-N	n.a.	n.a.	16081675	574.26	-5.129	3.793	4.955	8.0	1.0	108.36	6.0	6.0	InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)28(41-30(38)23-15-9-6-10-16-23)27(36)33(4)32(24,3)25(18-34(42-33)19-26(35)39-20-34)40-29(37)22-13-7-5-8-14-22/h5-10,12-16,24-25,27-28,36H,11,17-20H2,1-4H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1	ZAYKMDVKSXAHIM-RJGRQJGLSA-N	CC1=CCC[C@H]2[C@@]1(C)[C@H]([C@@H]([C@@]1(C)[C@]2(C)[C@H](C[C@@]2(CC(=O)OC2)O1)OC(=O)c1ccccc1)O)OC(=O)c1ccccc1
NPC174922	SNNRXIOWEMKFFZ-JRBJUOCRSA-N	n.a.	n.a.	102063005	676.27	-4.645	1.655	2.513	14.0	3.0	189.04	8.0	8.0	InChI=1S/C34H44O14/c1-8-15(2)24(37)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(40,26(38)41-7)25(31)29(5,23(21)36)34-20-11-17(30(34,6)48-34)32(39)9-10-42-27(32)47-20/h8-10,17-23,25,27,36,39-40H,11-14H2,1-7H3/b15-8+/t17-,18-,19+,20+,21-,22+,23-,25+,27+,28-,29-,30+,31+,32+,33+,34+/m1/s1	SNNRXIOWEMKFFZ-JRBJUOCRSA-N	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]2(C)CO[C@@H]3[C@@H]2[C@@]21CO[C@@]([C@H]2[C@@](C)([C@@H]3O)[C@@]12[C@@H]3C[C@H]([C@]1(C)O2)[C@]1(C=CO[C@H]1O3)O)(C(=O)OC)O)OC(=O)C
NPC174927	JRXHHEVIGCDJBO-ZIYUJELESA-N	n.a.	n.a.	n.a.	218.06	-2.869	2.473	2.039	4.0	1.0	51.83	1.0	3.0	InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3/t36-,37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1	JRXHHEVIGCDJBO-ZIYUJELESA-N	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]23C[C@@]43CC[C@]3(C)[C@H](CC[C@@]3(C)[C@@H]4CC[C@H]2C1(C)C)[C@H](C)CC[C@@H](C)C(=C)C
NPC174937	QKUFZFLZBUSEHN-UHFFFAOYSA-N	n.a.	n.a.	25018668	308.16	-2.257	1.404	1.443	5.0	1.0	72.83	6.0	2.0	InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3	QKUFZFLZBUSEHN-UHFFFAOYSA-N	CC(CCCOC(=O)C)C1=C(C)CC2C(C(=C)C(=O)O2)C1O
NPC174952	BYSRPHRKESMCPO-UHFFFAOYSA-N	n.a.	n.a.	13990885	864.19	-3.339	1.781	2.935	18.0	14.0	320.14	4.0	10.0	InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2	BYSRPHRKESMCPO-UHFFFAOYSA-N	c1cc(c(cc1C1C(Cc2c(cc(c(C3c4c(cc5c(C6c7c(cc(cc7OC(c7ccc(c(c7)O)O)(C6O)O5)O)O)c4OC(c4ccc(c(c4)O)O)C3O)O)c2O1)O)O)O)O)O
NPC174953	Sigmoidin D	(2S)-2-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one	CHEMBL516331	129362	372.12	-4.03	2.797	3.361	7.0	4.0	116.45	1.0	4.0	InChI=1S/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3/t15-,17-/m0/s1	ASQDBJSRWIDYKK-RDJZCZTQSA-N	CC1(C)[C@H](Cc2cc(cc(c2O1)O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)O
NPC174954	FEVUQLLYZLSRLB-HEIPXHRQSA-N	n.a.	n.a.	11700083	618.39	-4.87	5.26	6.977	6.0	3.0	104.06	5.0	6.0	InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29?,30?,32+,33+,36+,37-,38-,39+/m1/s1	FEVUQLLYZLSRLB-HEIPXHRQSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H]([C@@H](C(C)(C)C5CC[C@@]34C)OC(=O)/C=C/c3ccc(cc3)O)O)[C@@H]2[C@H]1C)C(=O)O
NPC174964	(20R)-15Alpha,29-Dihydroxylupan-3-One	(1R,3aR,5S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one	CHEMBL3109389	76332075	458.38	-4.404	5.265	4.78	3.0	2.0	57.53	2.0	5.0	InChI=1S/C30H50O3/c1-18(17-31)19-10-13-27(4)16-24(33)30(7)20(25(19)27)8-9-22-28(5)14-12-23(32)26(2,3)21(28)11-15-29(22,30)6/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,24-,25+,27+,28-,29+,30-/m0/s1	AFWRKTVVNVXFHY-KZJFYOBUSA-N	OC[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)[C@H](C2)O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C
NPC17497	(E)-3-Phenyl-1-Piperidin-1-Ylprop-2-En-1-One	(E)-3-phenyl-1-piperidin-1-ylprop-2-en-1-one	CHEMBL2000928	764160	215.13	-3.843	3.439	2.91	2.0	0.0	20.31	3.0	2.0	InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2/b10-9+	KNOXUMZPTHELAO-MDZDMXLPSA-N	c1ccc(cc1)/C=C/C(=O)N1CCCCC1
NPC174974	JTFQPSRKDMDRKT-LYIAKFBWSA-N	n.a.	n.a.	11026040	412.3	-4.732	4.822	5.81	3.0	2.0	49.69	0.0	5.0	InChI=1S/C27H40O3/c1-16-13-19(28)14-18-15-27(30-23(16)18)17(2)7-8-21-25(5)11-10-22(29)24(3,4)20(25)9-12-26(21,27)6/h13-14,17,20-22,28-29H,7-12,15H2,1-6H3/t17-,20-,21+,22-,25-,26+,27-/m0/s1	JTFQPSRKDMDRKT-LYIAKFBWSA-N	Cc1cc(cc2C[C@@]3([C@@H](C)CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)Oc12)O
NPC174977	Blepharocalyxin C	(2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol	CHEMBL448211	11801874	610.29	-3.147	4.239	5.33	7.0	6.0	130.61	12.0	5.0	InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1	OCGXHNIZNJTINO-XKXZSYDMSA-N	Oc1ccc(cc1)[C@H]1O[C@@H](CCc2ccc(cc2)O)C[C@@H]([C@@H]1[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccc(cc1)O)O
NPC174978	HQQUZVFMUSCUJS-CPSAJTAXSA-N	n.a.	n.a.	10095078	446.12	-4.185	0.753	0.314	10.0	6.0	170.05	4.0	4.0	InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m0/s1	HQQUZVFMUSCUJS-CPSAJTAXSA-N	COc1cc(ccc1O)c1coc2c(ccc(c2[C@@H]2[C@H]([C@@H]([C@H]([C@H](CO)O2)O)O)O)O)c1=O
NPC174979	FNXUOGPQAOCFKU-GNEBIQABSA-N	n.a.	n.a.	24798696	310.18	-3.234	2.27	2.192	5.0	1.0	64.99	2.0	3.0	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+	FNXUOGPQAOCFKU-GNEBIQABSA-N	C/C/1=C\CCC(=C)/C=C\C(C)(C)CCC1
NPC174981	Stilbostemin B	2-methyl-5-(2-phenylethyl)benzene-1,3-diol	CHEMBL464662	10376477	228.12	-3.065	3.626	3.489	2.0	2.0	40.46	3.0	2.0	InChI=1S/C15H16O2/c1-11-14(16)9-13(10-15(11)17)8-7-12-5-3-2-4-6-12/h2-6,9-10,16-17H,7-8H2,1H3	ZGLHZPWZOCCDAY-UHFFFAOYSA-N	Cc1c(cc(CCc2ccccc2)cc1O)O
NPC174999	Peucin-7-Methyl Ether	5-hydroxy-7-methoxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one	CHEMBL2164956	615800	274.12	-3.456	2.667	4.139	4.0	1.0	59.67	3.0	2.0	InChI=1S/C16H18O4/c1-9(2)5-6-11-13(19-4)8-14-15(16(11)18)12(17)7-10(3)20-14/h5,7-8,18H,6H2,1-4H3	ACFZPAPMLYYOCT-UHFFFAOYSA-N	COc1cc2oc(C)cc(=O)c2c(c1CC=C(C)C)O
NPC175	VXHVFDQYSSFKAR-MVRGBOKSSA-N	n.a.	CHEMBL500607	14241104	622.41	-3.949	3.408	3.559	9.0	6.0	149.07	4.0	7.0	InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/m0/s1	VXHVFDQYSSFKAR-MVRGBOKSSA-N	CC1(C)[C@H](CC[C@@]23C[C@@]43CC[C@]3(C)[C@H]([C@H](C[C@@]3(C)[C@@H]4C[C@@H]([C@@H]12)O)O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
NPC175013	Tricetin	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one	CHEMBL247484	5281701	302.04	-3.59	1.501	2.52	7.0	5.0	131.36	1.0	3.0	InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H	ARSRJFRKVXALTF-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O
NPC175014	YLAVPGTYTCSGNI-ZIKNLJKNSA-N	n.a.	n.a.	54742989	588.26	-3.865	1.267	1.815	11.0	4.0	169.05	7.0	5.0	InChI=1S/C31H40O11/c1-15-19(40-16(2)32)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,25(36)23(35)22(15)28(31,4)5)20(34)12-21-30(24,14-39-21)42-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19?,20-,21?,23+,24?,25-,26?,29+,30-,31+/m0/s1	YLAVPGTYTCSGNI-ZIKNLJKNSA-N	CC1=C2[C@H]([C@@H]([C@]3(C)[C@H](CC4[C@@](CO4)(C3C([C@](CC1OC(=O)C)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O)O
NPC175043	SOVOPSCRHKEUNJ-VQHVLOKHSA-N	n.a.	n.a.	5364458	140.16	-5.218	4.594	4.75	0.0	0.0	0.0	6.0	0.0	InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3/b9-7+	SOVOPSCRHKEUNJ-VQHVLOKHSA-N	CCC/C=C/CCCCC
NPC175048	AQJDGYZOTXPNFY-ZFRXABNDSA-N	n.a.	n.a.	53481775	879.71	-1.541	3.293	9.207	8.0	0.0	94.12	48.0	0.0	InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,31,33,37,39,51H,6-14,16,18-20,22,24-30,32,34-36,38,40-50H2,1-5H3/b17-15-,23-21-,33-31-,39-37-/t51-/m1/s1	AQJDGYZOTXPNFY-ZFRXABNDSA-N	CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
NPC175051	TWBCJAQLHHKHDU-ZETCQYMHSA-N	n.a.	n.a.	14556961	328.09	-4.55	1.832	3.675	6.0	2.0	96.97	0.0	4.0	InChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,19-20H,1-4H3/t7-/m0/s1	TWBCJAQLHHKHDU-ZETCQYMHSA-N	Cc1cc(c2c3c1c1c(c(c3C(=O)OC2=O)O)C(C)(C)[C@H](C)O1)O
NPC175061	DBPWCIPDCMVUFT-UHFFFAOYSA-N	n.a.	n.a.	5319464	290.12	-2.697	2.013	1.692	5.0	1.0	68.9	5.0	2.0	InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3	DBPWCIPDCMVUFT-UHFFFAOYSA-N	C=C(C)C(C(c1c(ccc2ccc(=O)oc12)OC)OC)O
NPC175067	Schinlignin A	5-[(2S,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,3-dimethoxyphenol	CHEMBL3105544	49871578	418.2	-4.816	3.68	3.968	7.0	1.0	75.61	7.0	3.0	InChI=1S/C23H30O7/c1-12-13(2)21(15-10-18(26-4)23(29-7)19(11-15)27-5)30-20(12)14-8-16(24)22(28-6)17(9-14)25-3/h8-13,20-21,24H,1-7H3/t12-,13+,20-,21+/m0/s1	NRYABYTUBVDSHN-WVGOSAFVSA-N	C[C@H]1[C@@H](C)[C@H](c2cc(c(c(c2)OC)OC)OC)O[C@@H]1c1cc(c(c(c1)OC)OC)O
NPC175069	CRUILBNAQILVHZ-UHFFFAOYSA-N	n.a.	n.a.	12462	168.08	-1.911	1.294	1.479	3.0	0.0	27.69	3.0	1.0	InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3	CRUILBNAQILVHZ-UHFFFAOYSA-N	COc1cccc(c1OC)OC
NPC175070	QXQHGUIYKYKOJS-UOXKIKEJSA-N	n.a.	n.a.	6325678	894.46	-4.517	2.411	2.353	17.0	8.0	256.05	7.0	10.0	InChI=1S/C46H74O16/c1-41(2)14-16-46(17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(50)42(3,4)27(43)10-13-45(28,44)7)40(56)62-39-36(31(52)25(49)21-58-39)61-38-35(30(51)24(48)20-57-38)60-37-34(55)33(54)32(53)26(19-47)59-37/h8,23-39,47-55H,9-21H2,1-7H3/t23?,24-,25+,26-,27?,28?,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,43+,44-,45-,46+/m1/s1	QXQHGUIYKYKOJS-UOXKIKEJSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)C2C1)C(=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
NPC175071	LVJJFMLUMNSUFN-DYESRHJHSA-N	n.a.	n.a.	70697735	740.22	-4.349	-0.141	-0.057	19.0	11.0	308.12	8.0	6.0	InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21-/m1/s1	LVJJFMLUMNSUFN-DYESRHJHSA-N	c1cc(c(cc1[C@@H]1[C@@H](Cc2c(cc(cc2OC(=O)c2cc(c(c(c2)O)O)O)O)O1)O)O)O
NPC175074	MFEPAAMYDYMBSN-FLXOHRQISA-N	n.a.	n.a.	n.a.	854.33	-2.824	0.493	-0.383	20.0	9.0	288.63	21.0	5.0	InChI=1S/C39H50N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)8-7-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-11-9-31(51)44-39(47)58)45-33(52)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-8,13,15,19-20,27-30,32,36,40,48-50H,9-12,14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-/t20-,27+,28-,29-,30+,32-,36-/m0/s1	MFEPAAMYDYMBSN-FLXOHRQISA-N	C[C@@H]([C@@H](C(=N/C=C\1/C[C@H]([C@@H](N2CCC(=NC2=O)O)O1)O)O)N=C([C@@H](CCSC)N=C(N[C@@H](Cc1cccc(c1)O)C(=O)O)O)O)N(C)C(=O)[C@@H]1Cc2cc(ccc2CN1)O
NPC175076	VCYVDHAWDPDCKW-UHFFFAOYSA-N	n.a.	n.a.	5319433	260.1	-3.442	2.226	2.118	4.0	0.0	56.51	4.0	2.0	InChI=1S/C15H16O4/c1-15(2,9-16)8-11-12(18-3)6-4-10-5-7-13(17)19-14(10)11/h4-7,9H,8H2,1-3H3	VCYVDHAWDPDCKW-UHFFFAOYSA-N	CC(C)(Cc1c(ccc2ccc(=O)oc12)OC)C=O
NPC175079	JDAVZMSBGQYYQP-HXUWFJFHSA-N	n.a.	CHEMBL462854	n.a.	344.16	-4.021	2.508	4.485	5.0	3.0	94.83	1.0	3.0	InChI=1S/C20H24O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,22,25H,6-8H2,1-5H3/t20-/m1/s1	JDAVZMSBGQYYQP-HXUWFJFHSA-N	CC(C1=C(O)C(=O)C2=C(C1=O)C(=O)C(=C1[C@]2(C)CCCC1(C)C)O)C
NPC175089	WRLHYRADHSNDLJ-PGQKKIPJSA-N	n.a.	n.a.	n.a.	210.08	-4.157	3.669	3.883	1.0	0.0	17.07	2.0	1.0	InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m0/s1	WRLHYRADHSNDLJ-PGQKKIPJSA-N	C[C@H]1CC(=C2C(=O)c3c(ccc(c4ccc5c(c4O)C(=O)C4=C(C[C@H](C)[C@@H]([C@]4(COC(=O)C)O5)OC(=O)C)O)c3O)O[C@@]2(CO)[C@H]1OC(=O)C)O
NPC175096	CVZNKLNAHBTINT-UHFFFAOYSA-N	n.a.	n.a.	442721	406.27	-4.437	4.175	6.992	5.0	2.0	75.99	16.0	1.0	InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3	CVZNKLNAHBTINT-UHFFFAOYSA-N	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
NPC175098	2'-Hydroxy-2,4',6'-Trimethoxychalcone	(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one	CHEMBL258497	637261	314.12	-5.34	3.393	3.47	5.0	1.0	64.99	6.0	2.0	InChI=1S/C18H18O5/c1-21-13-10-15(20)18(17(11-13)23-3)14(19)9-8-12-6-4-5-7-16(12)22-2/h4-11,20H,1-3H3/b9-8+	KKTYCZKXENFEJP-CMDGGOBGSA-N	COc1cc(c(C(=O)/C=C/c2ccccc2OC)c(c1)OC)O
NPC175107	Quercetin 3-O-Beta-D-Glucuronide 6''-Methyl Ester	methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate	CHEMBL468872	21722016	492.09	-4.162	0.503	0.737	13.0	7.0	216.58	5.0	4.0	InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17+,20-,22+/m0/s1	DAKHAONGVOPWRO-NTKSAMNMSA-N	COC(=O)[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
NPC175108	WMOPMQRJLLIEJV-UHFFFAOYSA-N	n.a.	n.a.	518516	222.2	-3.232	3.407	4.055	1.0	1.0	20.23	1.0	2.0	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3	WMOPMQRJLLIEJV-UHFFFAOYSA-N	CC1=C2CC(CCC2(C)CCC1)C(C)(C)O
NPC175116	HVGMINHJTDNOLV-GSXAJODKSA-N	n.a.	n.a.	44258449	608.17	-3.631	0.301	0.182	15.0	8.0	238.2	7.0	5.0	InChI=1S/C28H32O15/c1-10-19(32)22(35)24(37)27(39-10)43-26-23(36)20(33)17(9-29)42-28(26)41-16-8-15-18(21(34)25(16)38-2)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19-20,22-24,26-30,32-37H,9H2,1-2H3/t10?,17?,19-,20+,22-,23-,24?,26?,27-,28+/m0/s1	HVGMINHJTDNOLV-GSXAJODKSA-N	CC1[C@@H]([C@@H](C([C@@H](O1)OC1[C@H]([C@@H](C(CO)O[C@H]1Oc1cc2c(c(=O)cc(c3ccc(cc3)O)o2)c(c1OC)O)O)O)O)O)O
NPC175118	PYHCIQHBARAJGO-UFAJABROSA-O	n.a.	n.a.	6325002	581.15	-3.384	-0.12	-0.241	15.0	10.0	250.52	6.0	5.0	InChI=1S/C26H29O15/c27-10-4-13(29)11-6-17(24(39-16(11)5-10)9-1-2-12(28)14(30)3-9)40-26-23(36)21(34)20(33)18(41-26)8-38-25-22(35)19(32)15(31)7-37-25/h1-6,15,18-23,25-36H,7-8H2/q+1/t15-,18-,19+,20-,21+,22-,23-,25+,26-/m1/s1	PYHCIQHBARAJGO-UFAJABROSA-O	c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O)O)O
NPC175122	CCEFMUBVSUDRLG-BBBLOLIVSA-N	n.a.	n.a.	449290	222.2	-3.145	3.263	3.875	1.0	1.0	20.23	1.0	2.0	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1	CCEFMUBVSUDRLG-BBBLOLIVSA-N	C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](C1)O2
NPC17514	PJIVLFIKRZQZOE-UNLXEKNESA-N	n.a.	n.a.	n.a.	535.21	-0.595	-0.785	-0.987	12.0	4.0	178.92	12.0	3.0	InChI=1S/C26H33NO11/c1-3-16-17(9-8-15-6-4-10-27(12-15)11-5-7-20(29)30)18(24(34)35-2)14-36-25(16)38-26-23(33)22(32)21(31)19(13-28)37-26/h3-4,6,8-10,12,14,16-17,19,21-23,25-26,28,31-33H,1,5,7,11,13H2,2H3/t16-,17+,19-,21-,22+,23-,25+,26+/m1/s1	PJIVLFIKRZQZOE-UNLXEKNESA-N	C=C[C@@H]1[C@H](C=Cc2ccc[n+](CCCC(=O)[O-])c2)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
NPC175143	UZQVYLOFLQICCT-BYPYZUCNSA-N	n.a.	n.a.	7568320	129.02	-1.711	1.429	1.556	2.0	1.0	21.26	1.0	1.0	InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m0/s1	UZQVYLOFLQICCT-BYPYZUCNSA-N	C=C[C@H]1CN=C(O1)S
NPC175153	SNMPZKRDNBYWNT-WFIBXBHZSA-N	n.a.	n.a.	12313357	294.22	-4.094	3.725	5.447	3.0	1.0	46.53	11.0	1.0	InChI=1S/C22H30O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,9-11,14,16-17,19,24,26H,8H2,1-6H3/t10-,11+,14-,16+,17-,